----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:55:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.013619185000000 5.013619185000000 b 5.013619185000000 0.000000000000000 5.013619185000000 c 5.013619185000000 5.013619185000000 0.000000000000000 Atomic positions (fractional): *1 O 0.64102975770425 0.64102975770425 0.07691072688724 15.999 2 O 0.92308927311276 0.35897024229575 0.35897024229575 15.999 3 O 0.35897024229575 0.92308927311276 0.35897024229575 15.999 4 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 5 O 0.64102975770425 0.07691072688724 0.64102975770425 15.999 6 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 7 O 0.07691072688724 0.64102975770425 0.64102975770425 15.999 8 O 0.35897024229575 0.35897024229575 0.92308927311276 15.999 *9 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 10 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 *11 In 0.74678562335071 0.74678562335071 0.25321437664929 114.818 12 In 0.25321437664929 0.74678562335071 0.74678562335071 114.818 13 In 0.74678562335071 0.25321437664929 0.25321437664929 114.818 14 In 0.74678562335071 0.25321437664929 0.74678562335071 114.818 15 In 0.25321437664929 0.74678562335071 0.25321437664929 114.818 16 In 0.25321437664929 0.25321437664929 0.74678562335071 114.818 *17 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.027238369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.027238369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.027238369999999 Atomic positions (fractional): *1 O 0.85897024229575 0.85897024229575 0.64102975770425 15.999 > 1 2 O 0.85897024229575 0.14102975770425 0.64102975770425 15.999 > 2 3 O 0.14102975770425 0.85897024229575 0.64102975770425 15.999 > 3 4 O 0.35897024229575 0.85897024229575 0.85897024229575 15.999 > 4 5 O 0.35897024229575 0.14102975770425 0.85897024229575 15.999 > 5 6 O 0.14102975770425 0.14102975770425 0.64102975770425 15.999 > 6 7 O 0.64102975770425 0.85897024229575 0.85897024229575 15.999 > 7 8 O 0.64102975770425 0.14102975770425 0.85897024229575 15.999 > 8 9 O 0.85897024229575 0.35897024229575 0.14102975770425 15.999 > 1 10 O 0.85897024229575 0.64102975770425 0.14102975770425 15.999 > 2 11 O 0.14102975770425 0.35897024229575 0.14102975770425 15.999 > 3 12 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 > 4 13 O 0.35897024229575 0.64102975770425 0.35897024229575 15.999 > 5 14 O 0.14102975770425 0.64102975770425 0.14102975770425 15.999 > 6 15 O 0.64102975770425 0.35897024229575 0.35897024229575 15.999 > 7 16 O 0.64102975770425 0.64102975770425 0.35897024229575 15.999 > 8 17 O 0.35897024229575 0.85897024229575 0.14102975770425 15.999 > 1 18 O 0.35897024229575 0.14102975770425 0.14102975770425 15.999 > 2 19 O 0.64102975770425 0.85897024229575 0.14102975770425 15.999 > 3 20 O 0.85897024229575 0.85897024229575 0.35897024229575 15.999 > 4 21 O 0.85897024229575 0.14102975770425 0.35897024229575 15.999 > 5 22 O 0.64102975770425 0.14102975770425 0.14102975770425 15.999 > 6 23 O 0.14102975770425 0.85897024229575 0.35897024229575 15.999 > 7 24 O 0.14102975770425 0.14102975770425 0.35897024229575 15.999 > 8 25 O 0.35897024229575 0.35897024229575 0.64102975770425 15.999 > 1 26 O 0.35897024229575 0.64102975770425 0.64102975770425 15.999 > 2 27 O 0.64102975770425 0.35897024229575 0.64102975770425 15.999 > 3 28 O 0.85897024229575 0.35897024229575 0.85897024229575 15.999 > 4 29 O 0.85897024229575 0.64102975770425 0.85897024229575 15.999 > 5 30 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 > 6 31 O 0.14102975770425 0.35897024229575 0.85897024229575 15.999 > 7 32 O 0.14102975770425 0.64102975770425 0.85897024229575 15.999 > 8 *33 Ga 0.25000000000000 0.25000000000000 0.75000000000000 69.723 > 9 34 Ga 0.25000000000000 0.75000000000000 0.75000000000000 69.723 > 10 35 Ga 0.25000000000000 0.75000000000000 0.25000000000000 69.723 > 9 36 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 > 10 37 Ga 0.75000000000000 0.25000000000000 0.25000000000000 69.723 > 9 38 Ga 0.75000000000000 0.75000000000000 0.25000000000000 69.723 > 10 39 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 > 9 40 Ga 0.75000000000000 0.25000000000000 0.75000000000000 69.723 > 10 *41 In 0.00000000000000 0.00000000000000 0.74678562335071 114.818 > 11 42 In 0.74678562335071 0.00000000000000 0.00000000000000 114.818 > 12 43 In 0.25321437664929 0.00000000000000 0.00000000000000 114.818 > 13 44 In 0.50000000000000 0.24678562335071 0.00000000000000 114.818 > 14 45 In 0.50000000000000 0.75321437664929 0.00000000000000 114.818 > 15 46 In 0.50000000000000 0.00000000000000 0.75321437664929 114.818 > 16 47 In 0.00000000000000 0.50000000000000 0.24678562335071 114.818 > 11 48 In 0.74678562335071 0.50000000000000 0.50000000000000 114.818 > 12 49 In 0.25321437664929 0.50000000000000 0.50000000000000 114.818 > 13 50 In 0.50000000000000 0.74678562335071 0.50000000000000 114.818 > 14 51 In 0.50000000000000 0.25321437664929 0.50000000000000 114.818 > 15 52 In 0.50000000000000 0.50000000000000 0.25321437664929 114.818 > 16 53 In 0.50000000000000 0.00000000000000 0.24678562335071 114.818 > 11 54 In 0.24678562335071 0.00000000000000 0.50000000000000 114.818 > 12 55 In 0.75321437664929 0.00000000000000 0.50000000000000 114.818 > 13 56 In 0.00000000000000 0.24678562335071 0.50000000000000 114.818 > 14 57 In 0.00000000000000 0.75321437664929 0.50000000000000 114.818 > 15 58 In 0.00000000000000 0.00000000000000 0.25321437664929 114.818 > 16 59 In 0.50000000000000 0.50000000000000 0.74678562335071 114.818 > 11 60 In 0.24678562335071 0.50000000000000 0.00000000000000 114.818 > 12 61 In 0.75321437664929 0.50000000000000 0.00000000000000 114.818 > 13 62 In 0.00000000000000 0.74678562335071 0.00000000000000 114.818 > 14 63 In 0.00000000000000 0.25321437664929 0.00000000000000 114.818 > 15 64 In 0.00000000000000 0.50000000000000 0.75321437664929 114.818 > 16 *65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 17 66 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 17 67 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 17 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.027238369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.027238369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.027238369999999 Atomic positions (fractional): *1 O 0.85897024229575 0.85897024229575 0.64102975770425 15.999 > 1 2 O 0.85897024229575 0.14102975770425 0.64102975770425 15.999 > 2 3 O 0.14102975770425 0.85897024229575 0.64102975770425 15.999 > 3 4 O 0.35897024229575 0.85897024229575 0.85897024229575 15.999 > 4 5 O 0.35897024229575 0.14102975770425 0.85897024229575 15.999 > 5 6 O 0.14102975770425 0.14102975770425 0.64102975770425 15.999 > 6 7 O 0.64102975770425 0.85897024229575 0.85897024229575 15.999 > 7 8 O 0.64102975770425 0.14102975770425 0.85897024229575 15.999 > 8 9 O 0.85897024229575 0.35897024229575 0.14102975770425 15.999 > 1 10 O 0.85897024229575 0.64102975770425 0.14102975770425 15.999 > 2 11 O 0.14102975770425 0.35897024229575 0.14102975770425 15.999 > 3 12 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 > 4 13 O 0.35897024229575 0.64102975770425 0.35897024229575 15.999 > 5 14 O 0.14102975770425 0.64102975770425 0.14102975770425 15.999 > 6 15 O 0.64102975770425 0.35897024229575 0.35897024229575 15.999 > 7 16 O 0.64102975770425 0.64102975770425 0.35897024229575 15.999 > 8 17 O 0.35897024229575 0.85897024229575 0.14102975770425 15.999 > 1 18 O 0.35897024229575 0.14102975770425 0.14102975770425 15.999 > 2 19 O 0.64102975770425 0.85897024229575 0.14102975770425 15.999 > 3 20 O 0.85897024229575 0.85897024229575 0.35897024229575 15.999 > 4 21 O 0.85897024229575 0.14102975770425 0.35897024229575 15.999 > 5 22 O 0.64102975770425 0.14102975770425 0.14102975770425 15.999 > 6 23 O 0.14102975770425 0.85897024229575 0.35897024229575 15.999 > 7 24 O 0.14102975770425 0.14102975770425 0.35897024229575 15.999 > 8 25 O 0.35897024229575 0.35897024229575 0.64102975770425 15.999 > 1 26 O 0.35897024229575 0.64102975770425 0.64102975770425 15.999 > 2 27 O 0.64102975770425 0.35897024229575 0.64102975770425 15.999 > 3 28 O 0.85897024229575 0.35897024229575 0.85897024229575 15.999 > 4 29 O 0.85897024229575 0.64102975770425 0.85897024229575 15.999 > 5 30 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 > 6 31 O 0.14102975770425 0.35897024229575 0.85897024229575 15.999 > 7 32 O 0.14102975770425 0.64102975770425 0.85897024229575 15.999 > 8 *33 Ga 0.25000000000000 0.25000000000000 0.75000000000000 69.723 > 9 34 Ga 0.25000000000000 0.75000000000000 0.75000000000000 69.723 > 10 35 Ga 0.25000000000000 0.75000000000000 0.25000000000000 69.723 > 9 36 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 > 10 37 Ga 0.75000000000000 0.25000000000000 0.25000000000000 69.723 > 9 38 Ga 0.75000000000000 0.75000000000000 0.25000000000000 69.723 > 10 39 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 > 9 40 Ga 0.75000000000000 0.25000000000000 0.75000000000000 69.723 > 10 *41 In 0.00000000000000 0.00000000000000 0.74678562335071 114.818 > 11 42 In 0.74678562335071 0.00000000000000 0.00000000000000 114.818 > 12 43 In 0.25321437664929 0.00000000000000 0.00000000000000 114.818 > 13 44 In 0.50000000000000 0.24678562335071 0.00000000000000 114.818 > 14 45 In 0.50000000000000 0.75321437664929 0.00000000000000 114.818 > 15 46 In 0.50000000000000 0.00000000000000 0.75321437664929 114.818 > 16 47 In 0.00000000000000 0.50000000000000 0.24678562335071 114.818 > 11 48 In 0.74678562335071 0.50000000000000 0.50000000000000 114.818 > 12 49 In 0.25321437664929 0.50000000000000 0.50000000000000 114.818 > 13 50 In 0.50000000000000 0.74678562335071 0.50000000000000 114.818 > 14 51 In 0.50000000000000 0.25321437664929 0.50000000000000 114.818 > 15 52 In 0.50000000000000 0.50000000000000 0.25321437664929 114.818 > 16 53 In 0.50000000000000 0.00000000000000 0.24678562335071 114.818 > 11 54 In 0.24678562335071 0.00000000000000 0.50000000000000 114.818 > 12 55 In 0.75321437664929 0.00000000000000 0.50000000000000 114.818 > 13 56 In 0.00000000000000 0.24678562335071 0.50000000000000 114.818 > 14 57 In 0.00000000000000 0.75321437664929 0.50000000000000 114.818 > 15 58 In 0.00000000000000 0.00000000000000 0.25321437664929 114.818 > 16 59 In 0.50000000000000 0.50000000000000 0.74678562335071 114.818 > 11 60 In 0.24678562335071 0.50000000000000 0.00000000000000 114.818 > 12 61 In 0.75321437664929 0.50000000000000 0.00000000000000 114.818 > 13 62 In 0.00000000000000 0.74678562335071 0.00000000000000 114.818 > 14 63 In 0.00000000000000 0.25321437664929 0.00000000000000 114.818 > 15 64 In 0.00000000000000 0.50000000000000 0.75321437664929 114.818 > 16 *65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 17 66 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 17 67 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 17 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 -------------------------- Born effective charges -------------------------- 1 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 2 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 3 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 4 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 5 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 6 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 7 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 8 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 9 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 10 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 11 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 12 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 13 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 14 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 15 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 16 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 17 Pt -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 6594/6594 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 154 Number of blocks in projector: 154 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (154, 148), data: False |-- (69, 68), data: True |-- (85, 80), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.051 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.053 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 204/204 Permutation basis: 6594/6594 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 154 Number of blocks in projector: 154 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (154, 148), data: False |-- (69, 68), data: True |-- (85, 80), 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 04:55:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.013619185000000 5.013619185000000 b 5.013619185000000 0.000000000000000 5.013619185000000 c 5.013619185000000 5.013619185000000 0.000000000000000 Atomic positions (fractional): 1 O 0.64102975770425 0.64102975770425 0.07691072688724 15.999 2 O 0.92308927311276 0.35897024229575 0.35897024229575 15.999 3 O 0.35897024229575 0.92308927311276 0.35897024229575 15.999 4 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 5 O 0.64102975770425 0.07691072688724 0.64102975770425 15.999 6 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 7 O 0.07691072688724 0.64102975770425 0.64102975770425 15.999 8 O 0.35897024229575 0.35897024229575 0.92308927311276 15.999 9 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 10 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 11 In 0.74678562335071 0.74678562335071 0.25321437664929 114.818 12 In 0.25321437664929 0.74678562335071 0.74678562335071 114.818 13 In 0.74678562335071 0.25321437664929 0.25321437664929 114.818 14 In 0.74678562335071 0.25321437664929 0.74678562335071 114.818 15 In 0.25321437664929 0.74678562335071 0.25321437664929 114.818 16 In 0.25321437664929 0.25321437664929 0.74678562335071 114.818 17 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.027238369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.027238369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.027238369999999 Atomic positions (fractional): 1 O 0.85897024229575 0.85897024229575 0.64102975770425 15.999 > 1 2 O 0.85897024229575 0.14102975770425 0.64102975770425 15.999 > 2 3 O 0.14102975770425 0.85897024229575 0.64102975770425 15.999 > 3 4 O 0.35897024229575 0.85897024229575 0.85897024229575 15.999 > 4 5 O 0.35897024229575 0.14102975770425 0.85897024229575 15.999 > 5 6 O 0.14102975770425 0.14102975770425 0.64102975770425 15.999 > 6 7 O 0.64102975770425 0.85897024229575 0.85897024229575 15.999 > 7 8 O 0.64102975770425 0.14102975770425 0.85897024229575 15.999 > 8 9 O 0.85897024229575 0.35897024229575 0.14102975770425 15.999 > 1 10 O 0.85897024229575 0.64102975770425 0.14102975770425 15.999 > 2 11 O 0.14102975770425 0.35897024229575 0.14102975770425 15.999 > 3 12 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 > 4 13 O 0.35897024229575 0.64102975770425 0.35897024229575 15.999 > 5 14 O 0.14102975770425 0.64102975770425 0.14102975770425 15.999 > 6 15 O 0.64102975770425 0.35897024229575 0.35897024229575 15.999 > 7 16 O 0.64102975770425 0.64102975770425 0.35897024229575 15.999 > 8 17 O 0.35897024229575 0.85897024229575 0.14102975770425 15.999 > 1 18 O 0.35897024229575 0.14102975770425 0.14102975770425 15.999 > 2 19 O 0.64102975770425 0.85897024229575 0.14102975770425 15.999 > 3 20 O 0.85897024229575 0.85897024229575 0.35897024229575 15.999 > 4 21 O 0.85897024229575 0.14102975770425 0.35897024229575 15.999 > 5 22 O 0.64102975770425 0.14102975770425 0.14102975770425 15.999 > 6 23 O 0.14102975770425 0.85897024229575 0.35897024229575 15.999 > 7 24 O 0.14102975770425 0.14102975770425 0.35897024229575 15.999 > 8 25 O 0.35897024229575 0.35897024229575 0.64102975770425 15.999 > 1 26 O 0.35897024229575 0.64102975770425 0.64102975770425 15.999 > 2 27 O 0.64102975770425 0.35897024229575 0.64102975770425 15.999 > 3 28 O 0.85897024229575 0.35897024229575 0.85897024229575 15.999 > 4 29 O 0.85897024229575 0.64102975770425 0.85897024229575 15.999 > 5 30 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 > 6 31 O 0.14102975770425 0.35897024229575 0.85897024229575 15.999 > 7 32 O 0.14102975770425 0.64102975770425 0.85897024229575 15.999 > 8 33 Ga 0.25000000000000 0.25000000000000 0.75000000000000 69.723 > 33 34 Ga 0.25000000000000 0.75000000000000 0.75000000000000 69.723 > 34 35 Ga 0.25000000000000 0.75000000000000 0.25000000000000 69.723 > 33 36 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 > 34 37 Ga 0.75000000000000 0.25000000000000 0.25000000000000 69.723 > 33 38 Ga 0.75000000000000 0.75000000000000 0.25000000000000 69.723 > 34 39 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 > 33 40 Ga 0.75000000000000 0.25000000000000 0.75000000000000 69.723 > 34 41 In 0.00000000000000 0.00000000000000 0.74678562335071 114.818 > 41 42 In 0.74678562335071 0.00000000000000 0.00000000000000 114.818 > 42 43 In 0.25321437664929 0.00000000000000 0.00000000000000 114.818 > 43 44 In 0.50000000000000 0.24678562335071 0.00000000000000 114.818 > 44 45 In 0.50000000000000 0.75321437664929 0.00000000000000 114.818 > 45 46 In 0.50000000000000 0.00000000000000 0.75321437664929 114.818 > 46 47 In 0.00000000000000 0.50000000000000 0.24678562335071 114.818 > 41 48 In 0.74678562335071 0.50000000000000 0.50000000000000 114.818 > 42 49 In 0.25321437664929 0.50000000000000 0.50000000000000 114.818 > 43 50 In 0.50000000000000 0.74678562335071 0.50000000000000 114.818 > 44 51 In 0.50000000000000 0.25321437664929 0.50000000000000 114.818 > 45 52 In 0.50000000000000 0.50000000000000 0.25321437664929 114.818 > 46 53 In 0.50000000000000 0.00000000000000 0.24678562335071 114.818 > 41 54 In 0.24678562335071 0.00000000000000 0.50000000000000 114.818 > 42 55 In 0.75321437664929 0.00000000000000 0.50000000000000 114.818 > 43 56 In 0.00000000000000 0.24678562335071 0.50000000000000 114.818 > 44 57 In 0.00000000000000 0.75321437664929 0.50000000000000 114.818 > 45 58 In 0.00000000000000 0.00000000000000 0.25321437664929 114.818 > 46 59 In 0.50000000000000 0.50000000000000 0.74678562335071 114.818 > 41 60 In 0.24678562335071 0.50000000000000 0.00000000000000 114.818 > 42 61 In 0.75321437664929 0.50000000000000 0.00000000000000 114.818 > 43 62 In 0.00000000000000 0.74678562335071 0.00000000000000 114.818 > 44 63 In 0.00000000000000 0.25321437664929 0.00000000000000 114.818 > 45 64 In 0.00000000000000 0.50000000000000 0.75321437664929 114.818 > 46 65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 65 67 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 65 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 -------------------------- Born effective charges -------------------------- 1 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 2 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 3 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 4 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 5 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 6 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 7 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 8 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 9 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 10 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 11 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 12 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 13 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 14 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 15 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 16 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 17 Pt -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 04:55:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.013619185000000 5.013619185000000 b 5.013619185000000 0.000000000000000 5.013619185000000 c 5.013619185000000 5.013619185000000 0.000000000000000 Atomic positions (fractional): 1 O 0.64102975770425 0.64102975770425 0.07691072688724 15.999 2 O 0.92308927311276 0.35897024229575 0.35897024229575 15.999 3 O 0.35897024229575 0.92308927311276 0.35897024229575 15.999 4 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 5 O 0.64102975770425 0.07691072688724 0.64102975770425 15.999 6 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 7 O 0.07691072688724 0.64102975770425 0.64102975770425 15.999 8 O 0.35897024229575 0.35897024229575 0.92308927311276 15.999 9 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 10 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 11 In 0.74678562335071 0.74678562335071 0.25321437664929 114.818 12 In 0.25321437664929 0.74678562335071 0.74678562335071 114.818 13 In 0.74678562335071 0.25321437664929 0.25321437664929 114.818 14 In 0.74678562335071 0.25321437664929 0.74678562335071 114.818 15 In 0.25321437664929 0.74678562335071 0.25321437664929 114.818 16 In 0.25321437664929 0.25321437664929 0.74678562335071 114.818 17 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.027238369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.027238369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.027238369999999 Atomic positions (fractional): 1 O 0.85897024229575 0.85897024229575 0.64102975770425 15.999 > 1 2 O 0.85897024229575 0.14102975770425 0.64102975770425 15.999 > 2 3 O 0.14102975770425 0.85897024229575 0.64102975770425 15.999 > 3 4 O 0.35897024229575 0.85897024229575 0.85897024229575 15.999 > 4 5 O 0.35897024229575 0.14102975770425 0.85897024229575 15.999 > 5 6 O 0.14102975770425 0.14102975770425 0.64102975770425 15.999 > 6 7 O 0.64102975770425 0.85897024229575 0.85897024229575 15.999 > 7 8 O 0.64102975770425 0.14102975770425 0.85897024229575 15.999 > 8 9 O 0.85897024229575 0.35897024229575 0.14102975770425 15.999 > 1 10 O 0.85897024229575 0.64102975770425 0.14102975770425 15.999 > 2 11 O 0.14102975770425 0.35897024229575 0.14102975770425 15.999 > 3 12 O 0.35897024229575 0.35897024229575 0.35897024229575 15.999 > 4 13 O 0.35897024229575 0.64102975770425 0.35897024229575 15.999 > 5 14 O 0.14102975770425 0.64102975770425 0.14102975770425 15.999 > 6 15 O 0.64102975770425 0.35897024229575 0.35897024229575 15.999 > 7 16 O 0.64102975770425 0.64102975770425 0.35897024229575 15.999 > 8 17 O 0.35897024229575 0.85897024229575 0.14102975770425 15.999 > 1 18 O 0.35897024229575 0.14102975770425 0.14102975770425 15.999 > 2 19 O 0.64102975770425 0.85897024229575 0.14102975770425 15.999 > 3 20 O 0.85897024229575 0.85897024229575 0.35897024229575 15.999 > 4 21 O 0.85897024229575 0.14102975770425 0.35897024229575 15.999 > 5 22 O 0.64102975770425 0.14102975770425 0.14102975770425 15.999 > 6 23 O 0.14102975770425 0.85897024229575 0.35897024229575 15.999 > 7 24 O 0.14102975770425 0.14102975770425 0.35897024229575 15.999 > 8 25 O 0.35897024229575 0.35897024229575 0.64102975770425 15.999 > 1 26 O 0.35897024229575 0.64102975770425 0.64102975770425 15.999 > 2 27 O 0.64102975770425 0.35897024229575 0.64102975770425 15.999 > 3 28 O 0.85897024229575 0.35897024229575 0.85897024229575 15.999 > 4 29 O 0.85897024229575 0.64102975770425 0.85897024229575 15.999 > 5 30 O 0.64102975770425 0.64102975770425 0.64102975770425 15.999 > 6 31 O 0.14102975770425 0.35897024229575 0.85897024229575 15.999 > 7 32 O 0.14102975770425 0.64102975770425 0.85897024229575 15.999 > 8 33 Ga 0.25000000000000 0.25000000000000 0.75000000000000 69.723 > 33 34 Ga 0.25000000000000 0.75000000000000 0.75000000000000 69.723 > 34 35 Ga 0.25000000000000 0.75000000000000 0.25000000000000 69.723 > 33 36 Ga 0.25000000000000 0.25000000000000 0.25000000000000 69.723 > 34 37 Ga 0.75000000000000 0.25000000000000 0.25000000000000 69.723 > 33 38 Ga 0.75000000000000 0.75000000000000 0.25000000000000 69.723 > 34 39 Ga 0.75000000000000 0.75000000000000 0.75000000000000 69.723 > 33 40 Ga 0.75000000000000 0.25000000000000 0.75000000000000 69.723 > 34 41 In 0.00000000000000 0.00000000000000 0.74678562335071 114.818 > 41 42 In 0.74678562335071 0.00000000000000 0.00000000000000 114.818 > 42 43 In 0.25321437664929 0.00000000000000 0.00000000000000 114.818 > 43 44 In 0.50000000000000 0.24678562335071 0.00000000000000 114.818 > 44 45 In 0.50000000000000 0.75321437664929 0.00000000000000 114.818 > 45 46 In 0.50000000000000 0.00000000000000 0.75321437664929 114.818 > 46 47 In 0.00000000000000 0.50000000000000 0.24678562335071 114.818 > 41 48 In 0.74678562335071 0.50000000000000 0.50000000000000 114.818 > 42 49 In 0.25321437664929 0.50000000000000 0.50000000000000 114.818 > 43 50 In 0.50000000000000 0.74678562335071 0.50000000000000 114.818 > 44 51 In 0.50000000000000 0.25321437664929 0.50000000000000 114.818 > 45 52 In 0.50000000000000 0.50000000000000 0.25321437664929 114.818 > 46 53 In 0.50000000000000 0.00000000000000 0.24678562335071 114.818 > 41 54 In 0.24678562335071 0.00000000000000 0.50000000000000 114.818 > 42 55 In 0.75321437664929 0.00000000000000 0.50000000000000 114.818 > 43 56 In 0.00000000000000 0.24678562335071 0.50000000000000 114.818 > 44 57 In 0.00000000000000 0.75321437664929 0.50000000000000 114.818 > 45 58 In 0.00000000000000 0.00000000000000 0.25321437664929 114.818 > 46 59 In 0.50000000000000 0.50000000000000 0.74678562335071 114.818 > 41 60 In 0.24678562335071 0.50000000000000 0.00000000000000 114.818 > 42 61 In 0.75321437664929 0.50000000000000 0.00000000000000 114.818 > 43 62 In 0.00000000000000 0.74678562335071 0.00000000000000 114.818 > 44 63 In 0.00000000000000 0.25321437664929 0.00000000000000 114.818 > 45 64 In 0.00000000000000 0.50000000000000 0.75321437664929 114.818 > 46 65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 65 67 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 65 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 0.0000000 0.0000000 0.0000000 9.7192228 -------------------------- Born effective charges -------------------------- 1 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 2 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 3 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 4 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 5 O -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 -0.1434113 0.1434113 -0.1434113 -2.7040247 6 O -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 0.1434113 0.1434113 0.1434113 -2.7040247 7 O -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 8 O -2.7040247 0.1434113 -0.1434113 0.1434113 -2.7040247 -0.1434113 -0.1434113 -0.1434113 -2.7040247 9 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 10 Ga 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 0.0000000 0.0000000 0.0000000 2.8074549 11 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 12 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 13 In 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 14 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 15 In 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 0.0000000 0.0000000 0.0000000 2.9265378 16 In 2.9265378 0.0000000 0.0000000 0.0000000 2.9265378 0.0000000 0.0000000 0.0000000 3.3425684 17 Pt -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 0.0000000 0.0000000 0.0000000 -2.3740001 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) 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 ... [ 9 9 9 ] 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: 0.66, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 7.314 ( 0.000 0.000 0.000) 0.000 7.314 ( 0.000 0.000 0.000) 0.000 7.314 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 10.457 ( 0.000 0.000 0.000) 0.000 10.457 ( 0.000 0.000 0.000) 0.000 10.457 ( 0.000 0.000 0.000) 0.000 11.285 ( 0.000 0.000 0.000) 0.000 11.285 ( 0.000 0.000 0.000) 0.000 11.285 ( 0.000 0.000 0.000) 0.000 11.794 ( 0.000 0.000 0.000) 0.000 11.794 ( 0.000 0.000 0.000) 0.000 11.794 ( 0.000 0.000 0.000) 0.000 13.019 ( 0.000 0.000 0.000) 0.000 13.019 ( 0.000 0.000 0.000) 0.000 14.255 ( 0.000 0.000 0.000) 0.000 14.255 ( 0.000 0.000 0.000) 0.000 14.255 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 16.285 ( 0.000 0.000 0.000) 0.000 18.141 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -18.042 18.042 18.042) 31.250 0.611 ( -18.042 18.042 18.042) 31.250 0.922 ( -27.544 27.544 27.544) 47.708 2.027 ( -1.030 1.030 1.030) 1.783 2.078 ( -3.908 3.908 3.908) 6.769 2.078 ( -3.908 3.908 3.908) 6.769 2.975 ( 2.008 -2.008 -2.008) 3.478 3.037 ( -1.613 1.613 1.613) 2.793 3.037 ( -1.613 1.613 1.613) 2.793 3.317 ( 0.412 -0.412 -0.412) 0.714 3.317 ( 0.412 -0.412 -0.412) 0.714 3.430 ( -6.066 6.066 6.066) 10.507 3.447 ( 2.968 -2.968 -2.968) 5.141 3.447 ( 2.968 -2.968 -2.968) 5.141 3.575 ( -3.107 3.107 3.107) 5.382 5.375 ( -0.522 0.522 0.522) 0.904 5.375 ( -0.522 0.522 0.522) 0.904 6.217 ( -1.079 1.079 1.079) 1.868 6.217 ( -1.079 1.079 1.079) 1.868 6.335 ( 7.556 -7.556 -7.556) 13.087 6.549 ( 4.327 -4.327 -4.327) 7.494 6.589 ( 1.852 -1.852 -1.852) 3.207 6.589 ( 1.852 -1.852 -1.852) 3.207 7.179 ( 5.956 -5.956 -5.956) 10.316 7.295 ( 1.152 -1.152 -1.152) 1.996 7.295 ( 1.152 -1.152 -1.152) 1.996 7.601 ( -4.116 4.116 4.116) 7.130 8.666 ( -1.429 1.429 1.429) 2.475 8.692 ( -2.974 2.974 2.974) 5.151 8.692 ( -2.974 2.974 2.974) 5.151 9.919 ( 0.366 -0.366 -0.366) 0.634 9.919 ( 0.366 -0.366 -0.366) 0.634 10.409 ( 2.696 -2.696 -2.696) 4.670 10.409 ( 2.696 -2.696 -2.696) 4.670 11.183 ( 5.446 -5.446 -5.446) 9.432 11.183 ( 5.446 -5.446 -5.446) 9.432 11.273 ( 0.673 -0.673 -0.673) 1.167 11.781 ( 0.672 -0.672 -0.672) 1.163 11.854 ( -2.985 2.985 2.985) 5.170 11.854 ( -2.985 2.985 2.985) 5.170 13.037 ( -1.045 1.045 1.045) 1.811 13.037 ( -1.045 1.045 1.045) 1.811 13.205 ( 0.868 -0.868 -0.868) 1.504 14.133 ( 6.616 -6.616 -6.616) 11.459 14.278 ( -1.322 1.322 1.322) 2.290 14.278 ( -1.322 1.322 1.322) 2.290 15.907 ( 0.486 -0.486 -0.486) 0.842 15.907 ( 0.486 -0.486 -0.486) 0.842 16.272 ( -0.680 0.680 0.680) 1.178 16.426 ( -8.240 8.240 8.240) 14.272 18.145 ( -0.227 0.227 0.227) 0.393 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -16.557 16.557 16.557) 28.678 1.189 ( -16.557 16.557 16.557) 28.678 1.825 ( -26.707 26.707 26.707) 46.257 2.078 ( -2.020 2.020 2.020) 3.498 2.243 ( -5.446 5.446 5.446) 9.433 2.243 ( -5.446 5.446 5.446) 9.433 2.881 ( 3.529 -3.529 -3.529) 6.113 3.103 ( -2.020 2.020 2.020) 3.499 3.103 ( -2.020 2.020 2.020) 3.499 3.269 ( 3.780 -3.780 -3.780) 6.547 3.269 ( 3.780 -3.780 -3.780) 6.547 3.348 ( 1.378 -1.378 -1.378) 2.387 3.348 ( 1.378 -1.378 -1.378) 2.387 3.640 ( -4.883 4.883 4.883) 8.458 3.783 ( -10.199 10.199 10.199) 17.665 5.388 ( -0.140 0.140 0.140) 0.242 5.388 ( -0.140 0.140 0.140) 0.242 5.980 ( 13.325 -13.325 -13.325) 23.079 6.273 ( -2.275 2.275 2.275) 3.941 6.273 ( -2.275 2.275 2.275) 3.941 6.337 ( 8.299 -8.299 -8.299) 14.375 6.508 ( 2.845 -2.845 -2.845) 4.928 6.508 ( 2.845 -2.845 -2.845) 4.928 6.980 ( 5.724 -5.724 -5.724) 9.914 7.239 ( 2.152 -2.152 -2.152) 3.728 7.239 ( 2.152 -2.152 -2.152) 3.728 7.714 ( -2.564 2.564 2.564) 4.442 8.729 ( -2.178 2.178 2.178) 3.773 8.828 ( -4.985 4.985 4.985) 8.634 8.828 ( -4.985 4.985 4.985) 8.634 9.902 ( 0.639 -0.639 -0.639) 1.107 9.902 ( 0.639 -0.639 -0.639) 1.107 10.292 ( 4.174 -4.174 -4.174) 7.229 10.292 ( 4.174 -4.174 -4.174) 7.229 10.970 ( 6.752 -6.752 -6.752) 11.695 10.970 ( 6.752 -6.752 -6.752) 11.695 11.244 ( 1.037 -1.037 -1.037) 1.796 11.757 ( 0.671 -0.671 -0.671) 1.161 11.956 ( -2.867 2.867 2.867) 4.966 11.956 ( -2.867 2.867 2.867) 4.966 13.081 ( -1.437 1.437 1.437) 2.489 13.081 ( -1.437 1.437 1.437) 2.489 13.165 ( 1.478 -1.478 -1.478) 2.560 13.877 ( 7.919 -7.919 -7.919) 13.716 14.335 ( -1.969 1.969 1.969) 3.411 14.335 ( -1.969 1.969 1.969) 3.411 15.885 ( 0.762 -0.762 -0.762) 1.320 15.885 ( 0.762 -0.762 -0.762) 1.320 16.300 ( -0.935 0.935 0.935) 1.620 16.760 ( -10.878 10.878 10.878) 18.841 18.149 ( 0.099 -0.099 -0.099) 0.172 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -14.011 14.011 14.011) 24.267 1.700 ( -14.011 14.011 14.011) 24.267 2.157 ( -2.671 2.671 2.671) 4.626 2.402 ( -3.524 3.524 3.524) 6.103 2.402 ( -3.524 3.524 3.524) 6.103 2.687 ( -24.914 24.914 24.914) 43.153 2.751 ( 4.010 -4.010 -4.010) 6.945 3.079 ( 5.536 -5.536 -5.536) 9.588 3.079 ( 5.536 -5.536 -5.536) 9.588 3.174 ( -1.120 1.120 1.120) 1.940 3.174 ( -1.120 1.120 1.120) 1.940 3.345 ( -0.504 0.504 0.504) 0.873 3.345 ( -0.504 0.504 0.504) 0.873 3.772 ( -3.115 3.115 3.115) 5.395 4.159 ( -10.569 10.569 10.569) 18.306 5.384 ( 0.279 -0.279 -0.279) 0.484 5.384 ( 0.279 -0.279 -0.279) 0.484 5.503 ( 13.887 -13.887 -13.887) 24.053 6.007 ( 11.331 -11.331 -11.331) 19.626 6.346 ( -1.040 1.040 1.040) 1.801 6.346 ( -1.040 1.040 1.040) 1.801 6.427 ( 0.939 -0.939 -0.939) 1.627 6.427 ( 0.939 -0.939 -0.939) 1.627 6.811 ( 4.251 -4.251 -4.251) 7.364 7.159 ( 2.481 -2.481 -2.481) 4.297 7.159 ( 2.481 -2.481 -2.481) 4.297 7.773 ( -1.070 1.070 1.070) 1.853 8.799 ( -1.905 1.905 1.905) 3.300 9.006 ( -5.379 5.379 5.379) 9.316 9.006 ( -5.379 5.379 5.379) 9.316 9.877 ( 0.862 -0.862 -0.862) 1.493 9.877 ( 0.862 -0.862 -0.862) 1.493 10.146 ( 4.326 -4.326 -4.326) 7.494 10.146 ( 4.326 -4.326 -4.326) 7.494 10.767 ( 5.093 -5.093 -5.093) 8.821 10.767 ( 5.093 -5.093 -5.093) 8.821 11.210 ( 0.917 -0.917 -0.917) 1.588 11.742 ( 0.200 -0.200 -0.200) 0.346 12.035 ( -1.829 1.829 1.829) 3.167 12.035 ( -1.829 1.829 1.829) 3.167 13.113 ( 1.573 -1.573 -1.573) 2.724 13.125 ( -1.112 1.112 1.112) 1.926 13.125 ( -1.112 1.112 1.112) 1.926 13.645 ( 5.642 -5.642 -5.642) 9.773 14.399 ( -1.687 1.687 1.687) 2.921 14.399 ( -1.687 1.687 1.687) 2.921 15.860 ( 0.689 -0.689 -0.689) 1.194 15.860 ( 0.689 -0.689 -0.689) 1.194 16.330 ( -0.828 0.828 0.828) 1.434 17.100 ( -8.998 8.998 8.998) 15.584 18.134 ( 0.834 -0.834 -0.834) 1.445 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -8.495 8.495 8.495) 14.714 2.092 ( -8.495 8.495 8.495) 14.714 2.238 ( -1.710 1.710 1.710) 2.962 2.439 ( 1.366 -1.366 -1.366) 2.367 2.439 ( 1.366 -1.366 -1.366) 2.367 2.638 ( 2.241 -2.241 -2.241) 3.882 2.916 ( 3.090 -3.090 -3.090) 5.351 2.916 ( 3.090 -3.090 -3.090) 5.351 3.210 ( -0.705 0.705 0.705) 1.221 3.210 ( -0.705 0.705 0.705) 1.221 3.360 ( -0.245 0.245 0.245) 0.424 3.360 ( -0.245 0.245 0.245) 0.424 3.444 ( -19.294 19.294 19.294) 33.418 3.812 ( 2.168 -2.168 -2.168) 3.756 4.305 ( 3.104 -3.104 -3.104) 5.376 5.257 ( -1.841 1.841 1.841) 3.189 5.375 ( 0.157 -0.157 -0.157) 0.272 5.375 ( 0.157 -0.157 -0.157) 0.272 5.615 ( 11.141 -11.141 -11.141) 19.296 6.320 ( 0.965 -0.965 -0.965) 1.671 6.320 ( 0.965 -0.965 -0.965) 1.671 6.462 ( -1.225 1.225 1.225) 2.122 6.462 ( -1.225 1.225 1.225) 2.122 6.711 ( 1.608 -1.608 -1.608) 2.784 7.091 ( 1.247 -1.247 -1.247) 2.159 7.091 ( 1.247 -1.247 -1.247) 2.159 7.793 ( -0.239 0.239 0.239) 0.413 8.845 ( -0.750 0.750 0.750) 1.299 9.153 ( -2.784 2.784 2.784) 4.821 9.153 ( -2.784 2.784 2.784) 4.821 9.847 ( 0.759 -0.759 -0.759) 1.314 9.847 ( 0.759 -0.759 -0.759) 1.314 10.031 ( 2.031 -2.031 -2.031) 3.518 10.031 ( 2.031 -2.031 -2.031) 3.518 10.650 ( 1.779 -1.779 -1.779) 3.081 10.650 ( 1.779 -1.779 -1.779) 3.081 11.188 ( 0.364 -0.364 -0.364) 0.630 11.741 ( -0.033 0.033 0.033) 0.058 12.076 ( -0.623 0.623 0.623) 1.078 12.076 ( -0.623 0.623 0.623) 1.078 13.071 ( 0.751 -0.751 -0.751) 1.300 13.150 ( -0.400 0.400 0.400) 0.693 13.150 ( -0.400 0.400 0.400) 0.693 13.518 ( 1.942 -1.942 -1.942) 3.364 14.439 ( -0.657 0.657 0.657) 1.138 14.439 ( -0.657 0.657 0.657) 1.138 15.843 ( 0.278 -0.278 -0.278) 0.481 15.843 ( 0.278 -0.278 -0.278) 0.481 16.350 ( -0.328 0.328 0.328) 0.569 17.320 ( -3.703 3.703 3.703) 6.414 18.103 ( 0.717 -0.717 -0.717) 1.241 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 0.000 21.939) 21.939 0.484 ( -0.000 0.000 21.939) 21.939 1.285 ( -0.000 0.000 56.757) 56.757 2.034 ( -0.000 0.000 2.076) 2.076 2.099 ( -0.000 0.000 7.502) 7.502 2.099 ( -0.000 0.000 7.502) 7.502 3.018 ( -0.000 0.000 0.792) 0.792 3.019 ( -0.000 0.000 0.670) 0.670 3.019 ( -0.000 0.000 0.670) 0.670 3.323 ( 0.000 -0.000 -0.357) 0.357 3.323 ( 0.000 -0.000 -0.357) 0.357 3.431 ( -0.000 0.000 9.330) 9.330 3.446 ( 0.000 -0.000 -6.873) 6.873 3.515 ( -0.000 0.000 1.861) 1.861 3.515 ( -0.000 0.000 1.861) 1.861 5.361 ( 0.000 -0.000 -0.285) 0.285 5.412 ( -0.000 0.000 4.004) 4.004 6.140 ( 0.000 -0.000 -5.079) 5.079 6.140 ( 0.000 -0.000 -5.079) 5.079 6.478 ( 0.000 -0.000 -12.732) 12.732 6.484 ( -0.000 0.000 2.084) 2.084 6.571 ( 0.000 -0.000 -4.455) 4.455 6.571 ( 0.000 -0.000 -4.455) 4.455 7.108 ( 0.000 -0.000 -13.909) 13.909 7.315 ( -0.000 0.000 0.110) 0.110 7.315 ( -0.000 0.000 0.110) 0.110 7.608 ( -0.000 0.000 5.337) 5.337 8.627 ( 0.000 -0.000 -1.241) 1.241 8.732 ( -0.000 0.000 7.913) 7.913 8.732 ( -0.000 0.000 7.913) 7.913 9.914 ( 0.000 -0.000 -1.056) 1.056 9.919 ( 0.000 -0.000 -0.511) 0.511 10.439 ( 0.000 -0.000 -1.613) 1.613 10.439 ( 0.000 -0.000 -1.613) 1.613 11.128 ( 0.000 -0.000 -12.221) 12.221 11.128 ( 0.000 -0.000 -12.221) 12.221 11.333 ( -0.000 0.000 4.261) 4.261 11.777 ( 0.000 -0.000 -1.447) 1.447 11.875 ( -0.000 0.000 5.606) 5.606 11.875 ( -0.000 0.000 5.606) 5.606 12.544 ( 0.000 -0.000 -25.258) 25.258 12.961 ( 0.000 -0.000 -5.140) 5.140 13.646 ( -0.000 0.000 21.090) 21.090 14.066 ( 0.000 -0.000 -15.330) 15.330 14.297 ( -0.000 0.000 3.627) 3.627 14.297 ( -0.000 0.000 3.627) 3.627 15.903 ( 0.000 -0.000 -1.068) 1.068 15.903 ( 0.000 -0.000 -1.068) 1.068 16.368 ( -0.000 0.000 10.197) 10.197 16.411 ( -0.000 0.000 9.979) 9.979 18.146 ( -0.000 0.000 0.366) 0.366 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -14.383 14.383 16.879) 26.432 0.997 ( -19.707 19.707 16.397) 32.336 1.959 ( -5.712 5.712 50.862) 51.499 2.072 ( -0.999 0.999 2.851) 3.182 2.224 ( -2.637 2.637 8.459) 9.245 2.236 ( -3.448 3.448 9.929) 11.062 2.941 ( 4.137 -4.137 -1.058) 5.946 3.049 ( -2.128 2.128 0.191) 3.015 3.093 ( -2.509 2.509 1.716) 3.941 3.255 ( 3.609 -3.609 -9.701) 10.961 3.307 ( 0.905 -0.905 -0.916) 1.574 3.334 ( 2.383 -2.383 1.143) 3.559 3.498 ( 4.106 -4.106 4.096) 7.107 3.562 ( -4.601 4.601 2.952) 7.146 3.697 ( -8.254 8.254 10.918) 15.983 5.361 ( -0.351 0.351 -0.833) 0.969 5.445 ( 1.304 -1.304 4.366) 4.739 6.051 ( 4.581 -4.581 -10.907) 12.686 6.116 ( -3.644 3.644 -5.999) 7.908 6.250 ( 3.369 -3.369 -15.425) 16.144 6.431 ( 2.562 -2.562 1.338) 3.863 6.500 ( 0.982 -0.982 -5.911) 6.072 6.539 ( 1.817 -1.817 -2.335) 3.472 6.936 ( 0.805 -0.805 -14.178) 14.223 7.276 ( 3.156 -3.156 0.191) 4.467 7.296 ( 1.836 -1.836 0.158) 2.602 7.684 ( -2.277 2.277 2.114) 3.852 8.646 ( -3.054 3.054 -1.885) 4.712 8.850 ( -1.224 1.224 10.595) 10.736 8.858 ( -1.875 1.875 10.458) 10.789 9.896 ( 0.212 -0.212 -1.574) 1.602 9.908 ( 0.352 -0.352 -0.630) 0.803 10.335 ( 5.609 -5.609 -2.615) 8.352 10.379 ( 3.340 -3.340 -2.088) 5.165 10.947 ( 2.671 -2.671 -13.214) 13.744 10.953 ( 2.220 -2.220 -14.039) 14.386 11.344 ( 3.692 -3.692 5.918) 7.892 11.760 ( 0.404 -0.404 -1.950) 2.032 11.934 ( -1.054 1.054 4.139) 4.399 11.961 ( -1.828 1.828 5.084) 5.703 12.482 ( -15.513 15.513 -27.127) 34.888 12.933 ( -3.527 3.527 -6.831) 8.458 13.734 ( 10.957 -10.957 21.848) 26.786 13.845 ( 2.708 -2.708 -16.120) 16.568 14.351 ( -0.593 0.593 4.577) 4.654 14.359 ( -0.868 0.868 5.646) 5.778 15.851 ( 1.937 -1.937 -3.408) 4.372 15.885 ( 0.336 -0.336 -1.460) 1.536 16.462 ( 3.816 -3.816 13.657) 14.685 16.646 ( -9.313 9.313 11.226) 17.305 18.149 ( 0.033 -0.033 -0.196) 0.201 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -15.965 15.965 12.612) 25.862 1.597 ( -17.706 17.706 15.097) 29.239 2.140 ( -1.969 1.969 3.324) 4.336 2.371 ( -2.735 2.735 5.973) 7.117 2.394 ( -3.584 3.584 8.174) 9.618 2.683 ( -9.629 9.629 41.820) 43.981 2.821 ( 5.001 -5.001 -1.622) 7.256 3.034 ( 3.569 -3.569 -12.743) 13.706 3.108 ( -2.433 2.433 -0.013) 3.441 3.137 ( -0.072 0.072 -1.293) 1.297 3.265 ( 2.521 -2.521 1.502) 3.869 3.326 ( 0.386 -0.386 2.899) 2.950 3.446 ( 4.653 -4.653 4.730) 8.104 3.691 ( -5.027 5.027 0.546) 7.131 4.057 ( -10.543 10.543 13.374) 20.029 5.355 ( -0.378 0.378 -1.335) 1.438 5.443 ( 2.692 -2.692 2.193) 4.394 5.675 ( 13.513 -13.513 -12.869) 23.039 6.010 ( 4.053 -4.053 -16.380) 17.354 6.164 ( -6.063 6.063 -5.714) 10.304 6.382 ( 0.657 -0.657 -8.151) 8.204 6.416 ( 0.433 -0.433 -5.030) 5.067 6.490 ( 2.937 -2.937 6.765) 7.938 6.778 ( 0.399 -0.399 -11.336) 11.350 7.199 ( 3.799 -3.799 0.779) 5.428 7.239 ( 3.340 -3.340 0.172) 4.726 7.740 ( -2.011 2.011 -0.719) 2.934 8.707 ( -4.377 4.377 -2.663) 6.738 9.013 ( -2.049 2.049 11.639) 11.995 9.031 ( -2.535 2.535 10.886) 11.461 9.871 ( 0.337 -0.337 -1.811) 1.873 9.891 ( 0.651 -0.651 -0.589) 1.092 10.177 ( 5.179 -5.179 -3.262) 8.019 10.255 ( 5.492 -5.492 -2.205) 8.073 10.744 ( 2.180 -2.180 -13.516) 13.863 10.751 ( 2.411 -2.411 -10.687) 11.218 11.316 ( 4.741 -4.741 6.368) 9.246 11.723 ( 0.166 -0.166 -2.894) 2.903 12.010 ( -2.065 2.065 2.753) 4.014 12.046 ( -1.196 1.196 3.482) 3.871 12.531 ( -14.863 14.863 -26.079) 33.495 12.965 ( -5.846 5.846 -6.305) 10.398 13.588 ( 3.801 -3.801 -11.518) 12.711 13.737 ( 11.317 -11.317 19.424) 25.169 14.415 ( -0.462 0.462 4.279) 4.329 14.451 ( -0.220 0.220 8.211) 8.217 15.763 ( 0.130 -0.130 -7.723) 7.725 15.859 ( 0.374 -0.374 -1.498) 1.588 16.520 ( 5.357 -5.357 15.219) 17.001 16.989 ( -9.990 9.990 9.666) 17.119 18.134 ( 0.482 -0.482 -1.551) 1.694 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -13.895 13.895 9.224) 21.707 2.077 ( -9.918 9.918 13.345) 19.361 2.223 ( -1.989 1.989 2.936) 4.066 2.452 ( -0.484 0.484 1.468) 1.620 2.454 ( 2.529 -2.529 -2.550) 4.393 2.701 ( 4.592 -4.592 0.060) 6.494 2.873 ( -0.735 0.735 -5.661) 5.756 3.048 ( 5.349 -5.349 -1.613) 7.734 3.160 ( -2.988 2.988 0.569) 4.264 3.243 ( -6.373 6.373 9.711) 13.249 3.248 ( 1.846 -1.846 2.199) 3.414 3.395 ( 2.724 -2.724 0.688) 3.913 3.462 ( -5.413 5.413 22.199) 23.482 3.785 ( -3.255 3.255 0.137) 4.606 4.341 ( -1.420 1.420 4.945) 5.337 5.254 ( 4.858 -4.858 -7.363) 10.070 5.357 ( -0.770 0.770 -0.282) 1.125 5.445 ( 3.696 -3.696 1.700) 5.496 5.705 ( 8.248 -8.248 -11.781) 16.578 6.221 ( -4.425 4.425 -6.161) 8.782 6.270 ( -0.330 0.330 -8.859) 8.871 6.405 ( -2.788 2.788 -0.976) 4.062 6.489 ( 0.951 -0.951 -2.224) 2.598 6.687 ( 0.098 -0.098 -3.250) 3.253 7.145 ( 2.852 -2.852 3.428) 5.293 7.160 ( 3.770 -3.770 0.215) 5.336 7.761 ( -1.578 1.578 -2.234) 3.158 8.767 ( -3.820 3.820 -3.450) 6.410 9.181 ( -0.894 0.894 7.493) 7.599 9.183 ( -1.387 1.387 10.988) 11.161 9.847 ( 0.280 -0.280 -0.656) 0.766 9.865 ( 1.086 -1.086 -0.736) 1.703 10.055 ( 2.953 -2.953 -1.230) 4.353 10.101 ( 5.237 -5.237 -2.586) 7.845 10.587 ( -0.546 0.546 -10.731) 10.758 10.626 ( 0.208 -0.208 -6.066) 6.073 11.284 ( 4.311 -4.311 6.286) 8.757 11.697 ( -1.173 1.173 -3.670) 4.028 12.077 ( -1.245 1.245 2.529) 3.082 12.084 ( -0.023 0.023 1.040) 1.041 12.553 ( -12.762 12.762 -25.097) 30.913 13.042 ( -5.811 5.811 -3.668) 9.000 13.421 ( 0.550 -0.550 -9.045) 9.079 13.693 ( 11.774 -11.774 18.948) 25.225 14.458 ( 0.295 -0.295 2.967) 2.996 14.537 ( 2.108 -2.108 10.380) 10.799 15.685 ( -3.048 3.048 -11.623) 12.397 15.839 ( 0.073 -0.073 -1.139) 1.144 16.560 ( 6.512 -6.512 15.557) 18.078 17.261 ( -6.104 6.104 5.386) 10.175 18.097 ( 0.465 -0.465 -2.582) 2.664 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 8.886 -8.886 -11.919) 17.320 2.179 ( -4.008 4.008 3.648) 6.741 2.257 ( 1.363 -1.363 0.041) 1.928 2.427 ( -2.412 2.412 3.173) 4.659 2.452 ( -0.069 0.069 2.022) 2.025 2.639 ( 1.409 -1.409 2.297) 3.041 2.927 ( 4.229 -4.229 1.151) 6.090 2.944 ( -3.612 3.612 6.695) 8.421 3.201 ( 1.948 -1.948 -2.854) 3.967 3.227 ( -1.804 1.804 1.689) 3.059 3.331 ( -0.994 0.994 -0.755) 1.595 3.346 ( 0.854 -0.854 -2.310) 2.606 3.640 ( 5.082 -5.082 -7.302) 10.245 3.865 ( 6.404 -6.404 8.427) 12.370 4.301 ( -1.073 1.073 5.999) 6.188 5.248 ( -0.702 0.702 -5.444) 5.533 5.381 ( -0.713 0.713 1.215) 1.578 5.383 ( -0.562 0.562 1.296) 1.520 5.540 ( -1.187 1.187 5.425) 5.679 6.226 ( -3.140 3.140 -5.924) 7.403 6.251 ( -3.991 3.991 -3.597) 6.693 6.402 ( -0.348 0.348 -10.505) 10.516 6.477 ( -2.251 2.251 1.229) 3.412 6.690 ( -0.615 0.615 2.042) 2.219 7.094 ( 1.945 -1.945 0.200) 2.758 7.156 ( 1.160 -1.160 6.318) 6.527 7.766 ( -1.284 1.284 -2.522) 3.108 8.792 ( -2.114 2.114 -4.052) 5.036 9.196 ( 3.420 -3.420 -0.135) 4.838 9.274 ( 3.569 -3.569 7.576) 9.103 9.832 ( 0.191 -0.191 -1.086) 1.120 9.855 ( -0.188 0.188 1.793) 1.813 10.012 ( 0.522 -0.522 -0.768) 1.065 10.048 ( -1.017 1.017 4.452) 4.678 10.536 ( -3.916 3.916 -7.285) 9.151 10.611 ( -2.527 2.527 -1.346) 3.819 11.268 ( 3.246 -3.246 6.034) 7.581 11.694 ( -1.916 1.916 -3.068) 4.094 12.074 ( 0.722 -0.722 -1.284) 1.641 12.116 ( 0.438 -0.438 2.505) 2.580 12.543 ( -11.721 11.721 -25.545) 30.452 13.128 ( -3.716 3.716 -0.637) 5.294 13.374 ( -3.107 3.107 -4.333) 6.171 13.640 ( 10.323 -10.323 16.037) 21.687 14.463 ( 1.360 -1.360 1.203) 2.269 14.575 ( 5.120 -5.120 10.494) 12.750 15.650 ( -6.217 6.217 -12.862) 15.580 15.833 ( -0.437 0.437 -0.536) 0.818 16.574 ( 7.619 -7.619 15.170) 18.607 17.341 ( 1.054 -1.054 -1.946) 2.451 18.079 ( -1.165 1.165 -1.344) 2.127 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 11.982 -11.982 -20.078) 26.273 2.027 ( 14.228 -14.228 -1.992) 20.220 2.198 ( 2.959 -2.959 -1.473) 4.437 2.438 ( 2.812 -2.812 -0.519) 4.011 2.493 ( 3.140 -3.140 2.954) 5.333 2.716 ( -4.258 4.258 3.971) 7.213 2.928 ( -3.922 3.922 1.150) 5.664 3.054 ( 19.898 -19.898 -9.754) 29.783 3.125 ( 0.487 -0.487 6.277) 6.314 3.127 ( 0.302 -0.302 -4.920) 4.939 3.269 ( 1.072 -1.072 5.719) 5.916 3.302 ( 0.166 -0.166 -3.302) 3.311 3.424 ( 2.539 -2.539 2.652) 4.464 3.760 ( 2.057 -2.057 -6.058) 6.721 4.288 ( 8.601 -8.601 -4.687) 13.036 5.327 ( -5.412 5.412 4.714) 8.989 5.408 ( -0.140 0.140 1.661) 1.673 5.439 ( -4.354 4.354 8.975) 10.884 5.799 ( -12.312 12.312 3.486) 17.757 6.237 ( -1.698 1.698 -7.440) 7.818 6.328 ( -4.836 4.836 -0.535) 6.860 6.336 ( -4.860 4.860 -5.515) 8.812 6.495 ( 2.400 -2.400 1.881) 3.880 6.757 ( -2.957 2.957 2.855) 5.063 7.094 ( -1.847 1.847 0.162) 2.617 7.217 ( 0.071 -0.071 6.343) 6.344 7.761 ( -0.522 0.522 -2.228) 2.347 8.772 ( -0.244 0.244 -3.976) 3.991 9.060 ( 5.863 -5.863 -3.729) 9.091 9.184 ( 8.659 -8.659 2.712) 12.543 9.849 ( -1.638 1.638 -0.035) 2.317 9.878 ( -0.361 0.361 1.036) 1.155 10.054 ( -3.705 3.705 0.960) 5.327 10.177 ( -2.901 2.901 8.784) 9.695 10.601 ( -7.547 7.547 -3.905) 11.365 10.705 ( -5.302 5.302 2.390) 7.870 11.273 ( 2.088 -2.088 5.298) 6.065 11.715 ( -1.718 1.718 -0.419) 2.465 12.030 ( 1.235 -1.235 -2.491) 3.042 12.107 ( 2.669 -2.669 1.930) 4.240 12.515 ( -11.988 11.988 -26.354) 31.336 13.182 ( -0.682 0.682 1.212) 1.549 13.458 ( -5.125 5.125 1.964) 7.509 13.600 ( 6.348 -6.348 10.859) 14.089 14.427 ( 2.269 -2.269 -0.280) 3.221 14.542 ( 6.786 -6.786 7.644) 12.269 15.676 ( -7.561 7.561 -10.259) 14.818 15.846 ( -0.895 0.895 0.005) 1.265 16.559 ( 8.462 -8.462 14.299) 18.645 17.182 ( 7.226 -7.226 -8.650) 13.388 18.111 ( -1.797 1.797 0.067) 2.542 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 14.046 -14.046 -19.611) 27.913 1.611 ( 20.409 -20.409 -2.023) 28.934 2.116 ( 2.885 -2.885 -0.952) 4.190 2.316 ( 10.982 -10.982 -2.345) 15.707 2.345 ( 25.684 -25.684 -6.592) 36.916 2.365 ( 7.826 -7.826 -0.877) 11.102 2.852 ( -3.485 3.485 4.065) 6.389 3.073 ( 0.203 -0.203 -4.004) 4.014 3.097 ( -8.838 8.838 0.425) 12.506 3.161 ( 2.114 -2.114 0.660) 3.061 3.279 ( -0.951 0.951 -1.942) 2.362 3.350 ( 1.038 -1.038 9.624) 9.735 3.427 ( 0.674 -0.674 3.342) 3.475 3.641 ( 1.508 -1.508 -7.524) 7.820 3.949 ( 13.319 -13.319 -6.359) 19.880 5.377 ( -0.346 0.346 0.423) 0.646 5.419 ( 0.591 -0.591 0.984) 1.291 5.834 ( -12.212 12.212 13.177) 21.723 6.063 ( -10.461 10.461 -3.183) 15.132 6.194 ( -5.045 5.045 -7.482) 10.338 6.422 ( 4.262 -4.262 1.878) 6.314 6.443 ( -3.874 3.874 0.320) 5.487 6.457 ( -5.455 5.455 2.247) 8.036 6.880 ( -5.595 5.595 1.911) 8.140 7.162 ( -3.629 3.629 0.124) 5.133 7.280 ( -0.318 0.318 3.985) 4.010 7.733 ( 1.180 -1.180 -1.703) 2.384 8.724 ( 1.049 -1.049 -2.663) 3.048 8.887 ( 5.923 -5.923 -2.940) 8.877 8.998 ( 9.096 -9.096 0.653) 12.881 9.883 ( -1.234 1.234 0.138) 1.750 9.896 ( -0.583 0.583 0.405) 0.918 10.171 ( -5.629 5.629 0.638) 7.986 10.330 ( -2.447 2.447 7.007) 7.815 10.776 ( -10.203 10.203 -0.973) 14.462 10.883 ( -7.324 7.324 3.364) 10.890 11.287 ( 1.134 -1.134 3.425) 3.782 11.758 ( -0.892 0.892 2.477) 2.779 11.968 ( 1.960 -1.960 -2.163) 3.516 12.037 ( 4.407 -4.407 -0.301) 6.239 12.515 ( -12.369 12.369 -20.861) 27.225 13.180 ( 2.081 -2.081 1.368) 3.245 13.533 ( 6.582 -6.582 11.366) 14.691 13.693 ( -10.343 10.343 -0.431) 14.633 14.365 ( 2.589 -2.589 -0.791) 3.746 14.455 ( 6.339 -6.339 3.541) 9.638 15.749 ( -6.615 6.615 -5.362) 10.783 15.870 ( -1.070 1.070 0.209) 1.527 16.517 ( 8.652 -8.652 12.500) 17.492 16.869 ( 10.177 -10.177 -11.225) 18.253 18.142 ( -0.789 0.789 0.091) 1.120 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 15.899 -15.899 0.000) 22.485 1.105 ( 23.591 -23.591 0.000) 33.363 1.571 ( 34.183 -34.183 0.000) 48.343 2.056 ( 2.047 -2.047 0.000) 2.894 2.172 ( 6.116 -6.116 0.000) 8.649 2.184 ( 7.157 -7.157 0.000) 10.122 2.947 ( -2.640 2.640 0.000) 3.733 3.031 ( 0.840 -0.840 0.000) 1.188 3.099 ( 3.239 -3.239 0.000) 4.580 3.295 ( -1.181 1.181 0.000) 1.671 3.295 ( -8.200 8.200 0.000) 11.596 3.361 ( 2.097 -2.097 0.000) 2.965 3.449 ( 0.486 -0.486 0.000) 0.687 3.568 ( 1.243 -1.243 0.000) 1.757 3.635 ( 10.387 -10.387 0.000) 14.689 5.378 ( 0.364 -0.364 0.000) 0.514 5.403 ( 1.189 -1.189 0.000) 1.682 6.076 ( -5.442 5.442 0.000) 7.696 6.271 ( -6.827 6.827 0.000) 9.655 6.318 ( 4.844 -4.844 0.000) 6.851 6.337 ( -11.764 11.764 0.000) 16.637 6.540 ( -3.578 3.578 0.000) 5.060 6.573 ( -3.110 3.110 0.000) 4.399 7.039 ( -7.533 7.533 0.000) 10.653 7.240 ( -3.113 3.113 0.000) 4.403 7.310 ( -0.279 0.279 0.000) 0.395 7.671 ( 3.442 -3.442 0.000) 4.867 8.679 ( 1.401 -1.401 0.000) 1.982 8.750 ( 4.640 -4.640 0.000) 6.563 8.816 ( 7.305 -7.305 0.000) 10.331 9.906 ( -0.820 0.820 0.000) 1.160 9.911 ( -0.560 0.560 0.000) 0.792 10.304 ( -5.745 5.745 0.000) 8.125 10.420 ( -1.690 1.690 0.000) 2.390 11.003 ( -10.126 10.126 0.000) 14.320 11.074 ( -7.498 7.498 0.000) 10.603 11.290 ( 0.444 -0.444 0.000) 0.628 11.790 ( -0.261 0.261 0.000) 0.369 11.900 ( 2.877 -2.877 0.000) 4.068 11.926 ( 4.615 -4.615 0.000) 6.526 12.645 ( -11.288 11.288 0.000) 15.964 13.124 ( 3.491 -3.491 0.000) 4.936 13.465 ( 6.125 -6.125 0.000) 8.662 13.945 ( -11.354 11.354 0.000) 16.057 14.305 ( 2.133 -2.133 0.000) 3.017 14.352 ( 4.438 -4.438 0.000) 6.276 15.842 ( -4.238 4.238 0.000) 5.994 15.894 ( -0.898 0.898 0.000) 1.270 16.432 ( 7.378 -7.378 0.000) 10.435 16.546 ( 10.129 -10.129 0.000) 14.325 18.149 ( 0.081 -0.081 0.000) 0.115 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 0.000 21.984) 21.984 0.972 ( -0.000 0.000 21.984) 21.984 2.094 ( -0.000 0.000 3.173) 3.173 2.299 ( -0.000 0.000 9.312) 9.312 2.299 ( -0.000 0.000 9.312) 9.312 2.485 ( -0.000 0.000 50.537) 50.537 3.017 ( 0.000 -0.000 -1.370) 1.370 3.017 ( 0.000 -0.000 -1.370) 1.370 3.041 ( -0.000 0.000 1.206) 1.206 3.243 ( 0.000 -0.000 -10.439) 10.439 3.308 ( 0.000 -0.000 -0.432) 0.432 3.308 ( 0.000 -0.000 -0.432) 0.432 3.597 ( -0.000 0.000 5.399) 5.399 3.597 ( -0.000 0.000 5.399) 5.399 3.709 ( -0.000 0.000 14.944) 14.944 5.352 ( 0.000 -0.000 -0.440) 0.440 5.515 ( -0.000 0.000 4.618) 4.618 5.998 ( 0.000 -0.000 -7.087) 7.087 5.998 ( 0.000 -0.000 -7.087) 7.087 6.080 ( 0.000 -0.000 -22.363) 22.363 6.429 ( 0.000 -0.000 -8.104) 8.104 6.429 ( 0.000 -0.000 -8.104) 8.104 6.568 ( -0.000 0.000 5.653) 5.653 6.761 ( 0.000 -0.000 -17.151) 17.151 7.320 ( -0.000 0.000 0.355) 0.355 7.320 ( -0.000 0.000 0.355) 0.355 7.670 ( -0.000 0.000 0.031) 0.031 8.590 ( 0.000 -0.000 -1.949) 1.949 8.969 ( -0.000 0.000 12.850) 12.850 8.969 ( -0.000 0.000 12.850) 12.850 9.877 ( 0.000 -0.000 -2.231) 2.231 9.904 ( 0.000 -0.000 -0.768) 0.768 10.385 ( 0.000 -0.000 -3.173) 3.173 10.385 ( 0.000 -0.000 -3.173) 3.173 10.811 ( 0.000 -0.000 -15.386) 15.386 10.811 ( 0.000 -0.000 -15.386) 15.386 11.471 ( -0.000 0.000 8.128) 8.128 11.733 ( 0.000 -0.000 -2.484) 2.484 11.994 ( -0.000 0.000 4.756) 4.756 11.994 ( -0.000 0.000 4.756) 4.756 12.004 ( 0.000 -0.000 -22.696) 22.696 12.797 ( 0.000 -0.000 -9.473) 9.473 13.670 ( 0.000 -0.000 -18.497) 18.497 14.066 ( -0.000 0.000 16.464) 16.464 14.404 ( -0.000 0.000 5.645) 5.645 14.404 ( -0.000 0.000 5.645) 5.645 15.869 ( 0.000 -0.000 -1.968) 1.968 15.869 ( 0.000 -0.000 -1.968) 1.968 16.658 ( -0.000 0.000 11.086) 11.086 16.677 ( -0.000 0.000 16.835) 16.835 18.144 ( 0.000 -0.000 -0.919) 0.919 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -8.559 8.559 19.182) 22.682 1.392 ( -14.497 14.497 18.789) 27.810 2.142 ( -1.103 1.103 3.226) 3.584 2.403 ( -0.964 0.964 6.167) 6.316 2.423 ( -2.471 2.471 7.408) 8.191 2.922 ( 4.648 -4.648 -0.668) 6.607 2.965 ( 1.902 -1.902 -3.067) 4.080 3.025 ( -2.701 2.701 15.244) 15.716 3.095 ( -1.829 1.829 -1.280) 2.886 3.098 ( 2.702 -2.702 15.721) 16.179 3.305 ( 0.431 -0.431 1.033) 1.200 3.368 ( -2.284 2.284 4.618) 5.635 3.614 ( 4.172 -4.172 5.848) 8.307 3.643 ( -0.247 0.247 5.192) 5.203 3.996 ( -8.504 8.504 14.735) 19.019 5.343 ( 0.239 -0.239 -0.639) 0.723 5.534 ( 2.519 -2.519 2.732) 4.489 5.740 ( 6.837 -6.837 -20.762) 22.903 5.904 ( 1.519 -1.519 -9.603) 9.840 5.975 ( -4.518 4.518 -6.269) 8.951 6.306 ( 1.706 -1.706 -9.520) 9.821 6.339 ( -0.528 0.528 -8.137) 8.171 6.549 ( 0.926 -0.926 -12.583) 12.651 6.664 ( -1.071 1.071 2.806) 3.189 7.292 ( 2.722 -2.722 1.160) 4.020 7.303 ( 1.934 -1.934 0.431) 2.769 7.676 ( -1.705 1.705 -2.874) 3.752 8.598 ( -2.595 2.595 -2.263) 4.311 9.127 ( -0.736 0.736 13.702) 13.741 9.129 ( -0.891 0.891 13.241) 13.301 9.850 ( -0.046 0.046 -2.409) 2.410 9.893 ( 0.248 -0.248 -0.702) 0.785 10.276 ( 5.477 -5.477 -2.800) 8.237 10.319 ( 2.667 -2.667 -3.211) 4.954 10.619 ( 1.593 -1.593 -15.291) 15.456 10.639 ( 0.171 -0.171 -13.945) 13.947 11.512 ( 4.664 -4.664 8.882) 11.063 11.698 ( 0.800 -0.800 -3.818) 3.982 11.878 ( -8.544 8.544 -16.502) 20.452 12.059 ( -1.132 1.132 3.560) 3.903 12.084 ( -4.248 4.248 -0.718) 6.050 12.746 ( -5.346 5.346 -9.666) 12.271 13.461 ( 1.068 -1.068 -15.873) 15.944 14.153 ( 6.778 -6.778 15.000) 17.801 14.466 ( 0.090 -0.090 5.424) 5.426 14.502 ( -2.570 2.570 6.727) 7.646 15.774 ( 5.229 -5.229 -3.412) 8.144 15.844 ( 0.100 -0.100 -2.077) 2.082 16.790 ( 1.973 -1.973 13.442) 13.728 16.911 ( -6.099 6.099 13.540) 16.053 18.122 ( 0.410 -0.410 -2.556) 2.621 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -10.802 10.802 14.808) 21.275 1.936 ( -15.786 15.786 15.549) 27.205 2.211 ( -1.957 1.957 2.865) 3.983 2.456 ( -0.303 0.303 0.242) 0.492 2.518 ( 2.388 -2.388 1.878) 3.865 2.756 ( 0.455 -0.455 -11.326) 11.345 2.822 ( 4.712 -4.712 2.017) 6.963 3.078 ( 0.912 -0.912 -3.002) 3.268 3.099 ( -3.189 3.189 -0.618) 4.552 3.281 ( 0.223 -0.223 5.112) 5.121 3.310 ( 0.905 -0.905 1.801) 2.209 3.535 ( 7.459 -7.459 2.973) 10.960 3.648 ( -0.249 0.249 18.067) 18.070 3.749 ( -5.258 5.258 17.634) 19.138 4.339 ( -6.914 6.914 11.820) 15.340 5.291 ( 9.055 -9.055 -16.596) 20.962 5.341 ( -0.571 0.571 0.246) 0.844 5.521 ( 2.934 -2.934 -1.981) 4.598 5.749 ( 4.607 -4.607 -4.791) 8.087 6.031 ( -5.878 5.878 -6.019) 10.263 6.157 ( 0.724 -0.724 -10.942) 10.990 6.304 ( -3.403 3.403 -4.566) 6.634 6.390 ( -0.519 0.519 -14.638) 14.657 6.719 ( 1.160 -1.160 5.557) 5.794 7.247 ( 3.451 -3.451 0.433) 4.900 7.252 ( 2.735 -2.735 3.646) 5.315 7.678 ( -2.337 2.337 -4.685) 5.734 8.643 ( -3.716 3.716 -2.719) 5.917 9.273 ( 0.343 -0.343 9.844) 9.856 9.298 ( -0.905 0.905 13.487) 13.548 9.838 ( -0.683 0.683 -0.424) 1.054 9.877 ( 0.661 -0.661 -0.681) 1.156 10.132 ( 4.755 -4.755 -1.015) 6.801 10.188 ( 5.564 -5.564 -4.231) 8.935 10.440 ( -0.334 0.334 -12.475) 12.484 10.520 ( -1.698 1.698 -9.773) 10.064 11.480 ( 6.036 -6.036 7.698) 11.495 11.635 ( -0.254 0.254 -4.955) 4.968 11.929 ( -10.299 10.299 -14.753) 20.732 12.098 ( 0.161 -0.161 1.068) 1.092 12.159 ( -3.611 3.611 -1.727) 5.391 12.821 ( -8.936 8.936 -6.115) 14.039 13.295 ( -0.137 0.137 -11.515) 11.517 14.125 ( 9.710 -9.710 13.419) 19.200 14.511 ( 0.769 -0.769 4.100) 4.242 14.655 ( -2.872 2.872 9.348) 10.192 15.592 ( 5.223 -5.223 -7.331) 10.407 15.822 ( -0.096 0.096 -1.698) 1.704 16.870 ( 4.697 -4.697 14.671) 16.105 17.186 ( -6.508 6.508 8.325) 12.410 18.070 ( 0.598 -0.598 -4.333) 4.415 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -8.924 8.924 10.036) 16.124 2.238 ( 11.283 -11.283 -5.659) 16.930 2.277 ( -0.936 0.936 1.748) 2.192 2.383 ( -6.391 6.391 6.277) 11.004 2.433 ( -0.307 0.307 -3.365) 3.393 2.758 ( 4.507 -4.507 4.092) 7.574 2.831 ( -10.015 10.015 -0.661) 14.178 3.013 ( 2.031 -2.031 -1.369) 3.182 3.172 ( -3.315 3.315 0.658) 4.734 3.277 ( 4.883 -4.883 0.837) 6.955 3.324 ( -1.106 1.106 1.780) 2.369 3.371 ( 5.671 -5.671 -2.573) 8.422 3.650 ( 3.150 -3.150 -2.166) 4.953 4.137 ( 1.179 -1.179 20.554) 20.622 4.415 ( 6.110 -6.110 3.957) 9.503 5.091 ( -5.299 5.299 -7.332) 10.484 5.373 ( -1.218 1.218 1.362) 2.195 5.423 ( 3.437 -3.437 -0.540) 4.891 5.630 ( 3.744 -3.744 1.557) 5.518 6.075 ( -3.311 3.311 -7.673) 8.989 6.092 ( -5.581 5.581 -4.889) 9.284 6.244 ( -0.421 0.421 -13.791) 13.804 6.388 ( -5.752 5.752 -0.546) 8.153 6.733 ( 1.497 -1.497 3.265) 3.891 7.167 ( 3.887 -3.887 0.343) 5.508 7.257 ( 1.719 -1.719 5.634) 6.136 7.682 ( -2.733 2.733 -4.376) 5.838 8.691 ( -3.185 3.185 -2.805) 5.306 9.293 ( 4.059 -4.059 2.220) 6.155 9.445 ( 1.474 -1.474 12.060) 12.239 9.834 ( 1.824 -1.824 -2.743) 3.766 9.874 ( -0.523 0.523 2.618) 2.720 10.026 ( 2.852 -2.852 -4.063) 5.725 10.080 ( 0.092 -0.092 3.338) 3.340 10.369 ( -2.929 2.929 -7.465) 8.537 10.503 ( -4.066 4.066 -4.908) 7.560 11.429 ( 5.085 -5.085 5.807) 9.244 11.616 ( -2.115 2.115 -2.728) 4.048 11.982 ( -9.492 9.492 -15.528) 20.526 12.081 ( 1.094 -1.094 -1.065) 1.878 12.201 ( -1.480 1.480 -1.250) 2.438 12.976 ( -8.403 8.403 -2.119) 12.071 13.225 ( -2.985 2.985 -6.806) 8.009 14.031 ( 10.505 -10.505 10.554) 18.223 14.519 ( 1.746 -1.746 2.226) 3.324 14.810 ( 1.391 -1.391 13.411) 13.554 15.411 ( -0.039 0.039 -12.782) 12.782 15.814 ( -0.508 0.508 -0.980) 1.215 16.908 ( 6.382 -6.382 14.371) 16.970 17.331 ( -0.974 0.974 0.762) 1.574 18.024 ( -1.181 1.181 -3.527) 3.902 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 15.407 -15.407 -8.799) 23.498 2.235 ( 3.962 -3.962 1.208) 5.732 2.254 ( 3.219 -3.219 -0.077) 4.552 2.492 ( 0.985 -0.985 1.714) 2.209 2.501 ( -6.881 6.881 1.701) 9.879 2.705 ( 2.936 -2.936 2.416) 4.804 2.980 ( 2.614 -2.614 3.724) 5.247 3.091 ( -8.017 8.017 4.618) 12.243 3.100 ( 5.002 -5.002 -5.424) 8.914 3.248 ( -2.063 2.063 -0.101) 2.919 3.286 ( 1.255 -1.255 -2.111) 2.758 3.355 ( 1.829 -1.829 3.074) 4.017 3.482 ( 6.158 -6.158 -5.950) 10.548 3.918 ( 16.458 -16.458 -0.032) 23.275 4.425 ( 4.870 -4.870 1.463) 7.040 5.259 ( -9.415 9.415 6.425) 14.784 5.399 ( -1.268 1.268 -1.233) 2.176 5.412 ( -0.871 0.871 1.049) 1.618 5.660 ( -3.800 3.800 4.536) 7.033 6.106 ( -0.282 0.282 -11.665) 11.672 6.141 ( -7.047 7.047 -1.933) 10.152 6.187 ( -6.280 6.280 -1.713) 9.046 6.500 ( -3.353 3.353 0.611) 4.781 6.747 ( -0.505 0.505 1.719) 1.861 7.098 ( 2.067 -2.067 0.146) 2.927 7.285 ( 0.837 -0.837 3.951) 4.125 7.703 ( -2.342 2.342 -2.300) 4.033 8.718 ( -1.605 1.605 -1.970) 3.005 9.173 ( 6.425 -6.425 -1.044) 9.146 9.423 ( 9.078 -9.078 4.529) 13.614 9.801 ( -2.139 2.139 -1.377) 3.324 9.888 ( 0.460 -0.460 0.783) 1.018 9.999 ( -1.763 1.763 -0.305) 2.512 10.189 ( -3.545 3.545 5.744) 7.624 10.402 ( -5.759 5.759 -3.660) 8.928 10.586 ( -6.096 6.096 -0.854) 8.663 11.386 ( 3.509 -3.509 3.373) 6.000 11.672 ( -3.024 3.024 1.907) 4.683 12.016 ( -9.371 9.371 -14.748) 19.828 12.037 ( 1.405 -1.405 -1.340) 2.397 12.192 ( 1.471 -1.471 -0.386) 2.115 13.121 ( -5.310 5.310 -0.091) 7.510 13.279 ( -6.554 6.554 -2.626) 9.634 13.902 ( 9.436 -9.436 6.296) 14.755 14.485 ( 2.612 -2.612 0.597) 3.741 14.824 ( 9.405 -9.405 9.486) 16.337 15.378 ( -8.820 8.820 -9.693) 15.797 15.823 ( -0.927 0.927 -0.293) 1.344 16.903 ( 7.721 -7.721 12.528) 16.619 17.235 ( 5.711 -5.711 -6.884) 10.612 18.053 ( -2.988 2.988 -0.717) 4.285 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 16.540 -16.540 0.000) 23.391 2.005 ( 15.218 -15.218 0.000) 21.522 2.181 ( 3.368 -3.368 0.000) 4.763 2.432 ( 4.512 -4.512 0.000) 6.381 2.534 ( 6.123 -6.123 0.000) 8.660 2.769 ( -6.443 6.443 0.000) 9.112 2.933 ( 24.524 -24.524 0.000) 34.682 2.960 ( -1.656 1.656 0.000) 2.341 3.044 ( -0.845 0.845 0.000) 1.194 3.198 ( 0.266 -0.266 0.000) 0.376 3.256 ( 0.137 -0.137 0.000) 0.193 3.418 ( -1.331 1.331 0.000) 1.883 3.444 ( -3.112 3.112 0.000) 4.401 3.641 ( 7.015 -7.015 0.000) 9.921 4.210 ( 12.456 -12.456 0.000) 17.615 5.371 ( -0.268 0.268 0.000) 0.379 5.429 ( -0.152 0.152 0.000) 0.215 5.636 ( -15.003 15.003 0.000) 21.217 5.830 ( -7.796 7.796 0.000) 11.025 6.044 ( -1.936 1.936 0.000) 2.739 6.310 ( -8.125 8.125 0.000) 11.491 6.320 ( -6.103 6.103 0.000) 8.630 6.519 ( 2.083 -2.083 0.000) 2.946 6.796 ( -3.011 3.011 0.000) 4.258 7.096 ( -1.859 1.859 0.000) 2.629 7.299 ( 0.051 -0.051 0.000) 0.073 7.727 ( -0.817 0.817 0.000) 1.155 8.723 ( 0.047 -0.047 0.000) 0.067 9.015 ( 6.818 -6.818 0.000) 9.642 9.220 ( 10.220 -10.220 0.000) 14.453 9.848 ( -2.006 2.006 0.000) 2.837 9.889 ( -0.197 0.197 0.000) 0.278 10.067 ( -4.046 4.046 0.000) 5.722 10.305 ( -3.428 3.428 0.000) 4.848 10.548 ( -9.041 9.041 0.000) 12.785 10.736 ( -7.247 7.247 0.000) 10.249 11.343 ( 2.141 -2.141 0.000) 3.027 11.750 ( -1.885 1.885 0.000) 2.666 11.996 ( 1.614 -1.614 0.000) 2.282 12.128 ( 1.582 -1.582 0.000) 2.237 12.139 ( -8.564 8.564 0.000) 12.111 13.196 ( -1.397 1.397 0.000) 1.976 13.449 ( -9.696 9.696 0.000) 13.712 13.752 ( 7.523 -7.523 0.000) 10.639 14.424 ( 2.960 -2.960 0.000) 4.186 14.655 ( 9.228 -9.228 0.000) 13.051 15.538 ( -9.163 9.163 0.000) 12.958 15.846 ( -1.144 1.144 0.000) 1.618 16.812 ( 8.697 -8.697 0.000) 12.300 17.001 ( 9.166 -9.166 0.000) 12.962 18.111 ( -2.133 2.133 0.000) 3.017 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.000 0.000 20.808) 20.808 1.450 ( -0.000 0.000 20.808) 20.808 2.163 ( -0.000 0.000 2.787) 2.787 2.440 ( -0.000 0.000 1.517) 1.517 2.440 ( -0.000 0.000 1.517) 1.517 2.955 ( 0.000 -0.000 -9.725) 9.725 2.968 ( 0.000 -0.000 -1.788) 1.788 2.968 ( 0.000 -0.000 -1.788) 1.788 3.067 ( -0.000 0.000 1.053) 1.053 3.322 ( -0.000 0.000 1.459) 1.459 3.322 ( -0.000 0.000 1.459) 1.459 3.560 ( -0.000 0.000 40.679) 40.679 3.732 ( -0.000 0.000 6.094) 6.094 3.732 ( -0.000 0.000 6.094) 6.094 4.059 ( -0.000 0.000 15.914) 15.914 5.343 ( 0.000 -0.000 -0.390) 0.390 5.539 ( 0.000 -0.000 -24.953) 24.953 5.595 ( -0.000 0.000 2.352) 2.352 5.854 ( 0.000 -0.000 -5.239) 5.239 5.854 ( 0.000 -0.000 -5.239) 5.239 6.231 ( 0.000 -0.000 -9.122) 9.122 6.231 ( 0.000 -0.000 -9.122) 9.122 6.344 ( 0.000 -0.000 -19.511) 19.511 6.748 ( -0.000 0.000 9.706) 9.706 7.330 ( -0.000 0.000 0.505) 0.505 7.330 ( -0.000 0.000 0.505) 0.505 7.611 ( 0.000 -0.000 -5.073) 5.073 8.547 ( 0.000 -0.000 -1.762) 1.762 9.273 ( -0.000 0.000 13.847) 13.847 9.273 ( -0.000 0.000 13.847) 13.847 9.819 ( 0.000 -0.000 -2.732) 2.732 9.888 ( 0.000 -0.000 -0.660) 0.660 10.305 ( 0.000 -0.000 -3.750) 3.750 10.305 ( 0.000 -0.000 -3.750) 3.750 10.476 ( 0.000 -0.000 -14.266) 14.266 10.476 ( 0.000 -0.000 -14.266) 14.266 11.570 ( 0.000 -0.000 -15.869) 15.869 11.675 ( 0.000 -0.000 -2.454) 2.454 11.687 ( -0.000 0.000 11.212) 11.212 12.080 ( -0.000 0.000 2.951) 2.951 12.080 ( -0.000 0.000 2.951) 2.951 12.552 ( 0.000 -0.000 -12.393) 12.393 13.309 ( 0.000 -0.000 -13.211) 13.211 14.367 ( -0.000 0.000 10.547) 10.547 14.529 ( -0.000 0.000 5.198) 5.198 14.529 ( -0.000 0.000 5.198) 5.198 15.821 ( 0.000 -0.000 -2.171) 2.171 15.821 ( 0.000 -0.000 -2.171) 2.171 16.870 ( -0.000 0.000 7.595) 7.595 17.072 ( -0.000 0.000 17.803) 17.803 18.091 ( 0.000 -0.000 -4.069) 4.069 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -5.153 5.153 17.692) 19.134 1.805 ( -11.217 11.217 17.839) 23.872 2.203 ( -1.169 1.169 2.090) 2.665 2.425 ( -0.397 0.397 -4.863) 4.895 2.472 ( -4.355 4.355 -4.392) 7.565 2.757 ( 7.301 -7.301 -7.424) 12.718 2.929 ( 2.618 -2.618 1.637) 4.048 3.009 ( -3.451 3.451 -0.783) 4.943 3.070 ( 0.683 -0.683 -0.676) 1.179 3.323 ( 1.066 -1.066 0.881) 1.746 3.337 ( 0.218 -0.218 1.373) 1.407 3.730 ( 5.569 -5.569 4.057) 8.860 3.765 ( 2.095 -2.095 4.916) 5.739 4.003 ( -2.161 2.161 32.839) 32.981 4.320 ( -6.987 6.987 14.119) 17.233 5.226 ( 4.472 -4.472 -21.814) 22.712 5.338 ( -0.083 0.083 0.209) 0.240 5.575 ( 2.948 -2.948 0.349) 4.184 5.786 ( 1.971 -1.971 -2.707) 3.886 5.857 ( -4.120 4.120 -4.023) 7.081 6.068 ( 2.489 -2.489 -12.603) 13.085 6.168 ( -2.866 2.866 -6.449) 7.617 6.196 ( -2.248 2.248 -12.899) 13.285 6.834 ( 2.060 -2.060 8.115) 8.622 7.313 ( 1.972 -1.972 0.427) 2.822 7.328 ( 0.790 -0.790 2.320) 2.575 7.565 ( -1.732 1.732 -6.660) 7.096 8.554 ( -2.097 2.097 -1.525) 3.335 9.407 ( 1.224 -1.224 10.611) 10.751 9.428 ( -0.662 0.662 12.620) 12.655 9.807 ( -1.379 1.379 -0.840) 2.123 9.879 ( 0.215 -0.215 -0.502) 0.587 10.218 ( 3.858 -3.858 -2.181) 5.876 10.237 ( 3.281 -3.281 -5.178) 6.953 10.314 ( 0.453 -0.453 -10.247) 10.267 10.353 ( -2.155 2.155 -11.235) 11.641 11.487 ( -5.010 5.010 -11.877) 13.830 11.664 ( -1.823 1.823 -2.736) 3.759 11.719 ( 7.064 -7.064 9.103) 13.515 12.113 ( 0.016 -0.016 1.178) 1.178 12.125 ( -1.494 1.494 1.840) 2.802 12.529 ( -9.327 9.327 -9.000) 15.968 13.181 ( 0.196 -0.196 -8.837) 8.841 14.407 ( 5.103 -5.103 7.803) 10.629 14.573 ( 0.639 -0.639 3.767) 3.874 14.634 ( -4.474 4.474 4.634) 7.842 15.706 ( 7.559 -7.559 -2.521) 10.983 15.800 ( -0.136 0.136 -1.679) 1.690 16.990 ( -3.269 3.269 5.447) 7.145 17.251 ( 0.308 -0.308 14.865) 14.872 18.029 ( 0.666 -0.666 -5.567) 5.646 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -7.073 7.073 11.862) 15.516 2.257 ( -1.935 1.935 1.169) 2.975 2.272 ( -12.711 12.711 14.266) 22.949 2.366 ( -0.591 0.591 -7.033) 7.082 2.471 ( 12.164 -12.164 -3.405) 17.536 2.542 ( -8.977 8.977 -9.737) 16.000 2.890 ( 3.457 -3.457 2.745) 5.607 3.026 ( 1.644 -1.644 -1.525) 2.781 3.092 ( -4.119 4.119 0.055) 5.826 3.314 ( -0.247 0.247 0.146) 0.379 3.335 ( 1.008 -1.008 0.484) 1.506 3.574 ( 10.521 -10.521 0.717) 14.897 3.737 ( 4.050 -4.050 1.654) 5.961 4.349 ( -2.214 2.214 19.012) 19.268 4.595 ( 0.031 -0.031 11.401) 11.401 4.901 ( 1.314 -1.314 -16.085) 16.192 5.360 ( -1.116 1.116 0.915) 1.825 5.500 ( 3.476 -3.476 0.163) 4.918 5.706 ( 3.077 -3.077 -1.238) 4.525 5.921 ( -5.277 5.277 -3.175) 8.110 5.925 ( -1.397 1.397 -8.777) 8.996 6.121 ( -0.438 0.438 -6.418) 6.448 6.232 ( -6.559 6.559 -1.703) 9.431 6.825 ( 3.641 -3.641 2.915) 5.917 7.255 ( 3.490 -3.490 0.243) 4.942 7.351 ( 1.492 -1.492 4.641) 5.098 7.553 ( -3.818 3.818 -5.566) 7.754 8.599 ( -3.065 3.065 -1.121) 4.477 9.416 ( 4.389 -4.389 2.761) 6.793 9.579 ( -1.347 1.347 10.507) 10.678 9.852 ( 2.159 -2.159 -2.017) 3.659 9.874 ( -2.529 2.529 2.741) 4.506 10.045 ( 4.783 -4.783 -6.868) 9.640 10.130 ( 2.385 -2.385 0.752) 3.456 10.264 ( -1.172 1.172 -3.128) 3.540 10.335 ( -4.940 4.940 -6.052) 9.243 11.502 ( -5.132 5.132 -5.481) 9.095 11.621 ( 7.399 -7.399 4.035) 11.214 11.693 ( -4.053 4.053 -4.317) 7.176 12.098 ( 1.181 -1.181 -0.606) 1.777 12.178 ( -1.650 1.650 0.890) 2.497 12.720 ( -11.984 11.984 -2.525) 17.135 13.117 ( -1.154 1.154 -4.152) 4.462 14.325 ( 8.287 -8.287 4.593) 12.587 14.580 ( 1.537 -1.537 1.736) 2.782 14.825 ( -7.877 7.877 4.835) 12.143 15.458 ( 11.010 -11.010 -3.910) 16.053 15.793 ( -0.444 0.444 -0.797) 1.015 17.096 ( -0.641 0.641 4.869) 4.953 17.363 ( 1.282 -1.282 6.424) 6.674 17.960 ( -0.303 0.303 -4.267) 4.288 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 15.454 -15.454 0.000) 21.856 2.264 ( -3.951 3.951 0.000) 5.588 2.303 ( 1.316 -1.316 0.000) 1.861 2.331 ( -5.701 5.701 0.000) 8.062 2.499 ( -1.956 1.956 0.000) 2.766 2.811 ( -17.107 17.107 0.000) 24.193 2.818 ( 4.632 -4.632 0.000) 6.551 2.995 ( -0.060 0.060 0.000) 0.085 3.181 ( -3.590 3.590 0.000) 5.077 3.307 ( 1.539 -1.539 0.000) 2.177 3.310 ( 12.621 -12.621 0.000) 17.848 3.340 ( -1.792 1.792 0.000) 2.534 3.622 ( 6.805 -6.805 0.000) 9.623 4.337 ( 18.661 -18.661 0.000) 26.390 4.497 ( -0.151 0.151 0.000) 0.214 5.027 ( -11.996 11.996 0.000) 16.965 5.394 ( -1.268 1.268 0.000) 1.793 5.432 ( 2.901 -2.901 0.000) 4.103 5.651 ( 0.682 -0.682 0.000) 0.965 5.954 ( -5.293 5.293 0.000) 7.485 6.032 ( -6.368 6.368 0.000) 9.006 6.077 ( 0.674 -0.674 0.000) 0.953 6.382 ( -6.847 6.847 0.000) 9.683 6.772 ( 1.995 -1.995 0.000) 2.821 7.171 ( 3.933 -3.933 0.000) 5.562 7.338 ( 1.787 -1.787 0.000) 2.527 7.615 ( -4.010 4.010 0.000) 5.671 8.658 ( -2.767 2.767 0.000) 3.913 9.309 ( 5.982 -5.982 0.000) 8.460 9.673 ( 9.367 -9.367 0.000) 13.248 9.718 ( -3.429 3.429 0.000) 4.849 9.910 ( 0.590 -0.590 0.000) 0.834 9.969 ( -0.286 0.286 0.000) 0.404 10.148 ( -2.564 2.564 0.000) 3.626 10.287 ( -2.778 2.778 0.000) 3.929 10.433 ( -6.493 6.493 0.000) 9.182 11.501 ( 5.298 -5.298 0.000) 7.493 11.595 ( -5.174 5.174 0.000) 7.318 11.760 ( -5.600 5.600 0.000) 7.919 12.063 ( 1.474 -1.474 0.000) 2.085 12.208 ( -0.401 0.401 0.000) 0.567 12.952 ( -9.509 9.509 0.000) 13.448 13.148 ( -3.754 3.754 0.000) 5.309 14.149 ( 9.691 -9.691 0.000) 13.705 14.545 ( 2.314 -2.314 0.000) 3.272 15.077 ( -10.776 10.776 0.000) 15.240 15.153 ( 12.737 -12.737 0.000) 18.012 15.802 ( -0.758 0.758 0.000) 1.073 17.106 ( 3.274 -3.274 0.000) 4.630 17.314 ( 4.943 -4.943 0.000) 6.991 17.976 ( -2.939 2.939 0.000) 4.156 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -0.000 0.000 14.682) 14.682 1.863 ( -0.000 0.000 14.682) 14.682 2.208 ( -0.000 0.000 1.101) 1.101 2.340 ( 0.000 -0.000 -8.310) 8.310 2.340 ( 0.000 -0.000 -8.310) 8.310 2.779 ( 0.000 -0.000 -4.609) 4.609 2.970 ( -0.000 0.000 1.004) 1.004 2.970 ( -0.000 0.000 1.004) 1.004 3.084 ( -0.000 0.000 0.414) 0.414 3.352 ( -0.000 0.000 0.884) 0.884 3.352 ( -0.000 0.000 0.884) 0.884 3.836 ( -0.000 0.000 2.712) 2.712 3.836 ( -0.000 0.000 2.712) 2.712 4.289 ( -0.000 0.000 20.966) 20.966 4.380 ( -0.000 0.000 11.449) 11.449 5.056 ( 0.000 -0.000 -15.781) 15.781 5.336 ( 0.000 -0.000 -0.155) 0.155 5.619 ( 0.000 -0.000 -0.016) 0.016 5.782 ( 0.000 -0.000 -1.300) 1.300 5.782 ( 0.000 -0.000 -1.300) 1.300 5.952 ( 0.000 -0.000 -12.644) 12.644 6.065 ( 0.000 -0.000 -4.738) 4.738 6.065 ( 0.000 -0.000 -4.738) 4.738 6.957 ( -0.000 0.000 7.238) 7.238 7.339 ( -0.000 0.000 0.253) 0.253 7.339 ( -0.000 0.000 0.253) 0.253 7.478 ( 0.000 -0.000 -5.324) 5.324 8.519 ( 0.000 -0.000 -0.709) 0.709 9.539 ( -0.000 0.000 8.363) 8.363 9.539 ( -0.000 0.000 8.363) 8.363 9.771 ( 0.000 -0.000 -1.322) 1.322 9.877 ( 0.000 -0.000 -0.257) 0.257 10.206 ( 0.000 -0.000 -7.505) 7.505 10.206 ( 0.000 -0.000 -7.505) 7.505 10.244 ( 0.000 -0.000 -2.430) 2.430 10.244 ( 0.000 -0.000 -2.430) 2.430 11.326 ( 0.000 -0.000 -5.719) 5.719 11.634 ( 0.000 -0.000 -1.033) 1.033 11.959 ( -0.000 0.000 13.085) 13.085 12.124 ( -0.000 0.000 1.004) 1.004 12.124 ( -0.000 0.000 1.004) 1.004 12.261 ( 0.000 -0.000 -13.551) 13.551 13.109 ( 0.000 -0.000 -4.605) 4.605 14.526 ( -0.000 0.000 3.658) 3.658 14.615 ( -0.000 0.000 2.161) 2.161 14.615 ( -0.000 0.000 2.161) 2.161 15.783 ( 0.000 -0.000 -1.012) 1.012 15.783 ( 0.000 -0.000 -1.012) 1.012 16.984 ( -0.000 0.000 2.641) 2.641 17.406 ( -0.000 0.000 10.273) 10.273 17.977 ( 0.000 -0.000 -4.914) 4.914 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -3.706 3.706 0.000) 5.241 2.090 ( -11.282 11.282 0.000) 15.956 2.228 ( -1.198 1.198 0.000) 1.694 2.290 ( -0.936 0.936 0.000) 1.323 2.324 ( -3.748 3.748 0.000) 5.300 2.674 ( 7.055 -7.055 0.000) 9.977 2.959 ( 1.542 -1.542 0.000) 2.180 3.010 ( -2.928 2.928 0.000) 4.141 3.063 ( 1.922 -1.922 0.000) 2.718 3.332 ( 1.600 -1.600 0.000) 2.263 3.353 ( 0.407 -0.407 0.000) 0.575 3.777 ( 6.515 -6.515 0.000) 9.214 3.825 ( 2.411 -2.411 0.000) 3.410 4.425 ( -1.205 1.205 0.000) 1.704 4.549 ( -8.021 8.021 0.000) 11.344 4.901 ( 5.541 -5.541 0.000) 7.836 5.343 ( -0.707 0.707 0.000) 1.000 5.576 ( 3.173 -3.173 0.000) 4.488 5.754 ( 1.911 -1.911 0.000) 2.703 5.810 ( -2.988 2.988 0.000) 4.225 5.861 ( 0.769 -0.769 0.000) 1.087 6.064 ( -1.629 1.629 0.000) 2.304 6.090 ( -4.534 4.534 0.000) 6.412 6.941 ( 4.420 -4.420 0.000) 6.251 7.318 ( 1.977 -1.977 0.000) 2.797 7.403 ( -4.666 4.666 0.000) 6.599 7.427 ( 1.526 -1.526 0.000) 2.158 8.536 ( -1.888 1.888 0.000) 2.671 9.533 ( 4.056 -4.056 0.000) 5.736 9.604 ( -1.371 1.371 0.000) 1.939 9.817 ( -3.711 3.711 0.000) 5.248 9.872 ( 0.462 -0.462 0.000) 0.654 10.109 ( 4.289 -4.289 0.000) 6.065 10.196 ( 2.851 -2.851 0.000) 4.032 10.197 ( -3.303 3.303 0.000) 4.671 10.235 ( -0.264 0.264 0.000) 0.374 11.348 ( -4.455 4.455 0.000) 6.300 11.635 ( -0.740 0.740 0.000) 1.047 11.847 ( 10.575 -10.575 0.000) 14.955 12.116 ( 0.739 -0.739 0.000) 1.045 12.146 ( -1.407 1.407 0.000) 1.990 12.412 ( -13.736 13.736 0.000) 19.425 13.082 ( -0.038 0.038 0.000) 0.054 14.494 ( 4.591 -4.591 0.000) 6.492 14.617 ( 0.850 -0.850 0.000) 1.201 14.688 ( -5.381 5.381 0.000) 7.609 15.675 ( 8.544 -8.544 0.000) 12.083 15.780 ( -0.242 0.242 0.000) 0.342 17.050 ( -3.815 3.815 0.000) 5.395 17.452 ( 1.439 -1.439 0.000) 2.035 17.937 ( 0.608 -0.608 0.000) 0.860 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.000 10.816 19.929) 22.675 1.447 ( -0.000 32.035 13.768) 34.868 2.118 ( -0.000 2.101 3.286) 3.900 2.340 ( -0.000 3.385 8.143) 8.818 2.355 ( -0.000 5.795 10.047) 11.599 2.583 ( -0.000 8.655 45.324) 46.143 2.902 ( 0.000 -5.719 -1.802) 5.996 3.039 ( -0.000 1.378 -0.641) 1.520 3.078 ( 0.000 -6.934 -9.847) 12.044 3.149 ( -0.000 3.112 0.299) 3.126 3.255 ( 0.000 -2.460 -2.655) 3.620 3.429 ( -0.000 4.963 3.502) 6.074 3.508 ( -0.000 -4.576 5.488) 7.146 3.584 ( -0.000 -0.814 1.074) 1.347 3.916 ( -0.000 13.134 14.073) 19.249 5.355 ( 0.000 0.660 -1.314) 1.470 5.477 ( -0.000 -2.868 3.808) 4.767 5.898 ( 0.000 -8.461 -13.019) 15.527 6.003 ( 0.000 -6.569 -14.717) 16.117 6.062 ( 0.000 2.283 -7.884) 8.207 6.383 ( 0.000 -1.127 -6.092) 6.196 6.411 ( 0.000 -2.114 -7.682) 7.968 6.540 ( -0.000 -3.522 3.726) 5.128 6.788 ( 0.000 2.214 -13.088) 13.274 7.225 ( 0.000 -7.121 0.865) 7.173 7.309 ( 0.000 -0.767 0.229) 0.801 7.707 ( -0.000 2.190 -0.555) 2.259 8.651 ( -0.000 4.715 -2.351) 5.268 8.959 ( -0.000 -0.388 12.109) 12.115 9.037 ( -0.000 5.932 12.121) 13.494 9.874 ( 0.000 -0.420 -2.037) 2.079 9.898 ( 0.000 -0.510 -0.636) 0.816 10.223 ( 0.000 -9.851 -2.314) 10.119 10.365 ( 0.000 -1.848 -3.245) 3.735 10.731 ( 0.000 -6.718 -13.548) 15.122 10.813 ( 0.000 -0.456 -14.110) 14.117 11.388 ( -0.000 -5.130 7.075) 8.739 11.753 ( 0.000 1.215 -2.661) 2.925 11.985 ( -0.000 -0.454 4.074) 4.099 12.017 ( -0.000 5.219 1.054) 5.325 12.229 ( 0.000 5.288 -19.655) 20.354 12.943 ( -0.000 14.761 -10.141) 17.909 13.618 ( 0.000 -4.983 -16.290) 17.035 13.890 ( -0.000 -12.865 19.662) 23.497 14.396 ( -0.000 -0.147 5.475) 5.477 14.478 ( -0.000 6.152 6.533) 8.973 15.747 ( 0.000 -9.009 -4.175) 9.929 15.863 ( 0.000 -0.505 -1.800) 1.870 16.691 ( -0.000 2.290 15.115) 15.288 16.785 ( -0.000 9.418 10.404) 14.033 18.139 ( 0.000 -0.594 -1.338) 1.464 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -12.419 11.873 17.215) 24.321 1.929 ( -3.021 24.127 11.909) 27.076 2.188 ( -0.873 2.869 3.314) 4.469 2.451 ( 0.377 2.548 4.919) 5.553 2.503 ( 0.876 4.772 4.230) 6.437 2.770 ( 1.441 -7.790 -5.628) 9.718 2.911 ( 3.572 -0.699 -4.962) 6.154 3.068 ( -3.780 0.349 0.251) 3.804 3.128 ( -1.686 4.414 16.377) 17.045 3.155 ( 2.517 2.760 5.274) 6.463 3.241 ( -4.270 0.764 3.884) 5.823 3.453 ( 6.983 -6.278 6.036) 11.163 3.492 ( 2.637 -0.806 6.805) 7.342 3.672 ( -6.582 5.035 3.796) 9.115 4.241 ( -4.536 11.176 12.362) 17.272 5.346 ( 0.596 0.284 -1.247) 1.411 5.445 ( 5.547 -4.518 -2.971) 7.746 5.546 ( 5.792 -8.897 -11.619) 15.739 5.805 ( 2.108 -7.221 -9.157) 11.851 6.077 ( -8.118 3.172 -4.688) 9.897 6.259 ( -0.125 -3.113 -10.552) 11.002 6.308 ( -2.750 -3.685 -6.600) 8.044 6.519 ( 1.043 -0.802 -3.459) 3.700 6.720 ( 1.521 3.135 -3.210) 4.737 7.161 ( 0.394 -6.459 2.672) 7.001 7.283 ( 3.875 -0.557 0.598) 3.960 7.715 ( -1.774 1.055 -2.882) 3.545 8.687 ( -2.312 4.134 -2.911) 5.560 9.102 ( -2.118 -0.127 11.472) 11.667 9.239 ( 1.810 7.043 12.127) 14.140 9.844 ( -0.224 -1.055 -1.916) 2.199 9.885 ( 0.468 -0.252 -0.414) 0.674 10.098 ( 1.078 -7.264 -1.534) 7.502 10.263 ( 6.154 -2.959 -3.532) 7.688 10.529 ( -2.113 -5.489 -11.573) 12.981 10.653 ( 0.855 -0.102 -11.826) 11.858 11.393 ( 3.763 -4.061 7.093) 8.998 11.704 ( 2.773 0.183 -3.623) 4.566 12.014 ( -2.141 1.219 -0.493) 2.513 12.102 ( -4.814 5.397 -2.834) 7.768 12.156 ( -11.336 -1.785 -11.017) 15.908 13.000 ( -0.044 14.490 -9.426) 17.286 13.405 ( -0.924 -4.223 -12.715) 13.429 13.926 ( 6.385 -10.417 17.482) 21.329 14.458 ( -0.078 -0.025 5.164) 5.164 14.623 ( 3.421 7.862 8.396) 12.000 15.592 ( -3.318 -9.894 -7.139) 12.644 15.838 ( -0.095 -0.457 -1.756) 1.817 16.788 ( 11.803 2.396 14.348) 18.733 17.078 ( -9.803 7.998 8.551) 15.270 18.102 ( 0.062 -1.452 -3.062) 3.389 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -12.301 11.757 13.064) 21.453 2.231 ( 0.989 1.137 3.812) 4.100 2.259 ( -1.002 2.870 3.414) 4.571 2.406 ( 4.922 -3.054 -7.481) 9.461 2.508 ( 2.806 2.606 1.350) 4.061 2.691 ( 0.932 -1.848 2.670) 3.378 2.901 ( 1.119 7.742 -0.013) 7.822 3.034 ( 4.511 -4.251 -3.382) 7.062 3.131 ( -5.604 1.639 -0.030) 5.839 3.232 ( -2.658 0.478 -2.450) 3.647 3.325 ( 0.920 -7.768 -2.286) 8.149 3.382 ( 4.555 1.092 6.683) 8.161 3.623 ( -3.836 -1.314 6.258) 7.457 3.953 ( 0.265 11.801 20.912) 24.013 4.406 ( 5.885 -1.585 2.851) 6.729 5.174 ( 0.695 -1.543 -8.689) 8.853 5.373 ( 0.108 1.679 0.102) 1.686 5.429 ( 2.374 -4.255 -1.453) 5.085 5.624 ( 4.775 -4.524 -1.026) 6.657 6.129 ( -4.364 0.219 -6.644) 7.952 6.143 ( -4.810 0.514 -8.140) 9.469 6.283 ( -10.450 -3.299 -3.586) 11.530 6.436 ( 0.837 1.226 -7.898) 8.036 6.717 ( 2.238 0.653 1.501) 2.773 7.144 ( 1.211 -2.653 4.344) 5.232 7.237 ( 5.377 0.025 1.942) 5.717 7.711 ( -3.157 0.248 -3.772) 4.925 8.717 ( -3.362 1.625 -3.382) 5.038 9.231 ( -0.745 -0.033 7.176) 7.215 9.387 ( 6.283 4.203 9.441) 12.095 9.826 ( -1.476 -1.331 0.088) 1.990 9.874 ( 1.457 0.391 0.148) 1.516 10.026 ( -0.132 -2.780 0.762) 2.885 10.109 ( 6.876 -2.368 -3.207) 7.948 10.420 ( -5.466 -1.776 -8.339) 10.128 10.554 ( -2.335 0.091 -7.083) 7.459 11.382 ( 5.626 -1.517 6.434) 8.681 11.650 ( -0.688 -0.132 -3.286) 3.360 12.045 ( -4.915 0.643 -3.617) 6.136 12.139 ( 1.104 0.774 0.439) 1.418 12.173 ( -16.143 0.029 -13.579) 21.094 13.044 ( -2.166 6.049 -5.869) 8.702 13.281 ( -4.028 -1.639 -8.276) 9.349 13.923 ( 10.874 -4.196 14.592) 18.675 14.500 ( 1.521 -0.018 3.637) 3.942 14.738 ( 8.372 4.241 10.529) 14.104 15.471 ( -8.467 -4.877 -10.286) 14.187 15.820 ( -0.619 -0.184 -1.292) 1.445 16.824 ( 13.115 0.879 13.830) 19.080 17.301 ( -4.786 3.523 3.306) 6.800 18.051 ( -1.163 -1.095 -3.518) 3.864 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -0.000 8.377 19.852) 21.547 1.773 ( -0.000 24.173 15.351) 28.636 2.189 ( -0.000 2.254 2.858) 3.640 2.477 ( -0.000 2.733 2.462) 3.679 2.494 ( -0.000 4.241 1.930) 4.660 2.786 ( 0.000 -9.873 -8.999) 13.359 2.946 ( 0.000 -2.846 -0.141) 2.849 2.995 ( 0.000 2.331 -2.396) 3.342 3.114 ( -0.000 2.884 -2.282) 3.677 3.207 ( 0.000 -7.704 -1.351) 7.822 3.383 ( -0.000 3.802 10.912) 11.555 3.630 ( 0.000 -9.110 2.884) 9.555 3.665 ( -0.000 -4.681 7.608) 8.933 3.669 ( -0.000 9.484 30.556) 31.995 4.230 ( -0.000 11.444 13.885) 17.993 5.337 ( -0.000 0.133 -0.114) 0.175 5.447 ( 0.000 -7.229 -23.022) 24.131 5.538 ( 0.000 -4.122 1.463) 4.374 5.808 ( 0.000 -4.281 -5.687) 7.119 5.935 ( -0.000 5.514 -3.863) 6.732 6.179 ( 0.000 -3.675 -10.934) 11.535 6.225 ( 0.000 -0.986 -8.430) 8.488 6.397 ( 0.000 3.236 -14.599) 14.954 6.739 ( -0.000 -0.317 6.708) 6.715 7.262 ( 0.000 -5.159 2.528) 5.745 7.319 ( 0.000 -0.745 0.609) 0.963 7.642 ( 0.000 1.959 -5.155) 5.515 8.597 ( -0.000 3.951 -2.263) 4.553 9.241 ( -0.000 -2.345 12.411) 12.631 9.328 ( -0.000 4.787 13.458) 14.284 9.826 ( 0.000 0.160 -1.819) 1.826 9.885 ( 0.000 -0.202 -0.542) 0.579 10.183 ( 0.000 -8.451 -1.459) 8.576 10.284 ( 0.000 -1.950 -3.790) 4.263 10.433 ( 0.000 -3.452 -12.785) 13.243 10.497 ( 0.000 1.643 -13.752) 13.850 11.572 ( -0.000 -7.149 8.913) 11.426 11.689 ( 0.000 0.824 -2.798) 2.917 11.717 ( 0.000 9.666 -17.655) 20.128 12.064 ( -0.000 -1.223 2.844) 3.096 12.126 ( -0.000 1.542 1.036) 1.858 12.729 ( -0.000 14.577 -8.891) 17.074 13.290 ( 0.000 -1.710 -12.246) 12.365 14.244 ( -0.000 -9.746 12.166) 15.588 14.524 ( -0.000 -0.400 5.508) 5.522 14.621 ( -0.000 7.843 5.839) 9.778 15.660 ( 0.000 -12.532 -3.583) 13.034 15.818 ( 0.000 -0.223 -2.097) 2.108 16.981 ( -0.000 8.309 6.966) 10.843 17.057 ( -0.000 -0.913 16.864) 16.889 18.077 ( 0.000 -1.270 -4.410) 4.589 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -6.518 10.236 16.174) 20.220 2.188 ( -4.428 15.560 11.101) 19.620 2.251 ( -0.752 2.788 2.130) 3.588 2.478 ( 4.704 1.096 -3.364) 5.886 2.511 ( 6.312 -5.374 -3.432) 8.972 2.627 ( -6.703 5.276 -5.132) 9.955 2.896 ( 6.304 0.481 1.755) 6.561 3.035 ( -2.024 0.236 -1.842) 2.747 3.082 ( -1.980 -1.608 -1.513) 2.966 3.148 ( -6.719 -5.046 -3.513) 9.107 3.476 ( 3.373 -3.838 2.867) 5.858 3.489 ( 5.754 -5.049 1.310) 7.766 3.694 ( 0.144 -4.240 5.120) 6.649 4.117 ( -0.607 8.265 28.242) 29.432 4.490 ( -1.138 4.811 10.513) 11.618 5.099 ( 4.943 -4.801 -18.104) 19.371 5.357 ( -0.440 1.844 1.111) 2.197 5.489 ( 1.820 -4.173 -0.249) 4.559 5.696 ( 1.228 -5.099 -2.413) 5.773 5.985 ( -2.917 5.748 -3.851) 7.509 6.016 ( -1.582 -2.278 -10.796) 11.146 6.161 ( -5.413 -1.790 -6.756) 8.841 6.310 ( -0.319 4.695 -8.298) 9.539 6.773 ( 1.330 -2.413 3.587) 4.523 7.248 ( 2.119 -3.174 4.298) 5.748 7.306 ( 2.252 -0.701 1.861) 3.005 7.612 ( -2.686 1.679 -6.074) 6.850 8.626 ( -1.886 3.433 -2.205) 4.495 9.329 ( -0.283 -3.384 7.553) 8.282 9.510 ( 3.426 5.214 11.716) 13.274 9.827 ( -1.770 -0.931 0.978) 2.226 9.879 ( 0.615 0.831 0.034) 1.034 10.086 ( 1.346 -5.570 0.085) 5.731 10.168 ( 6.425 -3.086 -5.572) 9.047 10.297 ( -2.610 -1.030 -7.667) 8.164 10.404 ( -4.407 1.949 -10.164) 11.249 11.551 ( 4.613 -4.986 5.014) 8.443 11.610 ( 2.267 2.524 -4.122) 5.339 11.745 ( -10.044 4.637 -10.612) 15.330 12.092 ( -1.812 -1.120 1.177) 2.434 12.134 ( -1.368 -0.422 -0.675) 1.583 12.838 ( -3.022 14.168 -4.993) 15.323 13.171 ( -1.479 -0.769 -7.639) 7.818 14.226 ( 5.198 -8.978 9.329) 13.951 14.566 ( 1.801 -0.188 3.998) 4.389 14.800 ( -1.259 10.172 6.859) 12.333 15.446 ( 1.793 -13.875 -5.696) 15.106 15.799 ( -0.638 -0.162 -1.559) 1.692 17.077 ( 7.751 2.941 9.509) 12.616 17.258 ( -5.193 1.669 8.295) 9.928 18.004 ( -0.509 -1.388 -5.399) 5.597 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 13.910 -13.321 -4.786) 19.846 2.227 ( -3.676 8.692 9.273) 13.231 2.303 ( 0.970 0.769 0.325) 1.280 2.345 ( -3.810 -0.037 -0.330) 3.824 2.521 ( 0.856 5.106 -0.364) 5.190 2.780 ( 0.725 -0.992 3.687) 3.886 2.885 ( -4.003 10.663 -0.564) 11.404 2.998 ( -0.187 -0.480 -0.443) 0.679 3.112 ( -5.634 -4.930 -1.394) 7.615 3.140 ( -7.834 -5.171 -4.229) 10.295 3.284 ( 3.571 -6.176 -0.507) 7.152 3.512 ( 8.543 6.109 4.072) 11.264 3.653 ( 5.065 -3.021 -0.562) 5.924 4.339 ( 16.413 -8.740 7.400) 20.014 4.496 ( 4.142 0.495 4.903) 6.437 5.009 ( -10.390 5.651 -2.744) 12.142 5.396 ( 0.229 0.958 0.866) 1.311 5.427 ( 1.867 -1.422 0.980) 2.543 5.636 ( -0.107 -1.116 0.145) 1.130 5.965 ( -7.326 2.146 -5.804) 9.590 6.044 ( -4.039 3.003 -1.516) 5.256 6.111 ( -2.219 0.332 -7.632) 7.955 6.348 ( -7.274 1.993 -0.768) 7.582 6.758 ( 1.247 -1.431 1.244) 2.270 7.209 ( 6.364 -0.218 1.191) 6.478 7.312 ( 1.294 -1.319 3.699) 4.135 7.617 ( -5.021 1.450 -3.689) 6.397 8.658 ( -2.785 1.150 -1.566) 3.395 9.316 ( 4.692 -2.776 1.054) 5.553 9.607 ( 6.958 -1.559 9.838) 12.151 9.795 ( 1.686 -0.444 -4.466) 4.794 9.900 ( 0.506 -0.336 1.429) 1.553 10.010 ( 2.886 1.210 -2.569) 4.049 10.115 ( -2.786 1.206 4.142) 5.135 10.279 ( -4.959 0.536 -3.359) 6.013 10.412 ( -8.784 1.606 -5.132) 10.300 11.507 ( 5.900 -1.665 4.071) 7.359 11.607 ( -1.524 2.899 -0.494) 3.312 11.780 ( -10.460 2.275 -10.312) 14.863 12.077 ( 1.516 -0.188 -1.533) 2.164 12.157 ( -3.966 -2.279 0.702) 4.628 12.963 ( -5.680 5.151 -1.671) 7.848 13.147 ( -4.711 1.348 -3.261) 5.886 14.150 ( 9.561 -4.142 5.345) 11.711 14.564 ( 3.901 -0.113 1.659) 4.241 14.985 ( 3.552 0.729 11.386) 11.949 15.234 ( -3.019 -2.198 -10.977) 11.594 15.796 ( -1.343 0.037 -0.676) 1.504 17.104 ( 9.426 -0.068 9.607) 13.459 17.318 ( 1.429 -2.821 -1.743) 3.611 17.975 ( -3.630 1.076 -2.436) 4.502 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 17.736 -13.909 0.000) 22.540 2.224 ( 6.719 -10.349 -0.000) 12.339 2.253 ( 2.847 -3.093 -0.000) 4.204 2.515 ( -6.723 8.212 0.000) 10.613 2.520 ( 2.808 -0.400 0.000) 2.836 2.685 ( 0.317 -6.953 -0.000) 6.960 2.971 ( 0.849 -7.881 -0.000) 7.927 3.022 ( -0.899 1.835 0.000) 2.043 3.126 ( -4.791 4.060 -0.000) 6.280 3.136 ( -8.753 -4.575 -0.000) 9.877 3.338 ( 0.455 11.669 0.000) 11.677 3.497 ( 11.424 -4.095 0.000) 12.136 3.531 ( 8.482 7.584 0.000) 11.378 3.951 ( 23.327 -15.478 0.000) 27.995 4.443 ( 8.440 -6.189 0.000) 10.466 5.262 ( -17.656 9.130 -0.000) 19.877 5.365 ( 0.743 -2.352 -0.000) 2.466 5.450 ( 0.911 3.363 0.000) 3.484 5.692 ( -4.477 4.755 0.000) 6.531 6.022 ( -0.633 -1.214 -0.000) 1.369 6.092 ( -10.219 3.539 -0.000) 10.815 6.165 ( -6.888 4.651 -0.000) 8.311 6.449 ( -9.100 -0.700 -0.000) 9.127 6.746 ( 0.785 -0.698 0.000) 1.051 7.157 ( 5.759 2.931 0.000) 6.462 7.312 ( 0.959 -0.364 0.000) 1.025 7.665 ( -4.734 0.392 -0.000) 4.751 8.676 ( -2.978 -1.889 -0.000) 3.527 9.215 ( 9.291 -1.271 0.000) 9.377 9.474 ( 12.176 -8.097 0.000) 14.622 9.799 ( -1.691 2.882 0.000) 3.342 9.890 ( 0.322 -0.792 -0.000) 0.855 10.026 ( -0.089 4.902 0.000) 4.903 10.221 ( -3.985 3.483 -0.000) 5.293 10.352 ( -8.277 3.347 -0.000) 8.928 10.516 ( -11.593 0.863 -0.000) 11.625 11.460 ( 7.149 1.943 0.000) 7.409 11.683 ( -3.560 2.044 -0.000) 4.105 11.843 ( -13.818 0.032 -0.000) 13.818 12.044 ( 2.261 0.125 0.000) 2.265 12.163 ( -1.094 -2.859 -0.000) 3.062 13.024 ( -8.341 -6.862 -0.000) 10.801 13.232 ( -8.830 3.464 -0.000) 9.485 14.050 ( 13.499 3.780 0.000) 14.018 14.519 ( 5.074 -0.237 0.000) 5.080 14.858 ( 8.381 -12.901 -0.000) 15.384 15.353 ( -7.381 13.837 0.000) 15.683 15.812 ( -1.753 0.300 -0.000) 1.778 17.055 ( 12.315 -1.056 0.000) 12.360 17.170 ( 5.904 -7.929 -0.000) 9.886 18.037 ( -4.593 2.324 -0.000) 5.147 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -0.000 6.977 14.120) 15.750 2.104 ( -0.000 18.024 13.722) 22.653 2.235 ( -0.000 2.325 1.120) 2.580 2.400 ( 0.000 5.692 -9.181) 10.803 2.403 ( 0.000 5.316 -7.412) 9.121 2.640 ( 0.000 -10.397 -3.256) 10.895 2.980 ( 0.000 -0.002 1.916) 1.916 2.984 ( 0.000 1.071 0.917) 1.410 3.062 ( -0.000 -0.778 -1.786) 1.948 3.185 ( -0.000 -12.136 -0.710) 12.156 3.461 ( -0.000 7.747 1.064) 7.819 3.676 ( 0.000 -13.880 1.114) 13.925 3.799 ( 0.000 -3.203 3.591) 4.812 4.329 ( 0.000 3.803 19.969) 20.328 4.526 ( -0.000 9.410 12.297) 15.484 4.981 ( 0.000 -5.493 -17.071) 17.932 5.348 ( -0.000 1.304 0.702) 1.481 5.550 ( 0.000 -4.596 -0.128) 4.598 5.727 ( -0.000 -4.619 -1.720) 4.929 5.867 ( 0.000 6.243 -2.272) 6.644 5.912 ( -0.000 -2.166 -10.452) 10.674 6.077 ( 0.000 0.510 -3.963) 3.995 6.169 ( 0.000 6.444 -4.544) 7.885 6.873 ( -0.000 -5.795 3.920) 6.997 7.331 ( 0.000 -0.534 0.325) 0.625 7.346 ( 0.000 -0.905 5.355) 5.431 7.496 ( -0.000 1.979 -7.445) 7.704 8.560 ( -0.000 3.247 -0.923) 3.376 9.454 ( 0.000 -5.629 5.401) 7.801 9.590 ( -0.000 4.378 8.356) 9.434 9.826 ( 0.000 2.834 2.157) 3.562 9.874 ( -0.000 -0.074 -0.505) 0.510 10.162 ( 0.000 -4.692 -0.195) 4.696 10.173 ( -0.000 -2.591 -7.247) 7.697 10.233 ( 0.000 -0.925 -2.565) 2.726 10.237 ( -0.000 0.916 -8.425) 8.475 11.432 ( -0.000 7.941 -6.981) 10.573 11.642 ( -0.000 0.320 -1.184) 1.227 11.749 ( -0.000 -9.770 5.692) 11.308 12.107 ( 0.000 -1.326 1.006) 1.665 12.119 ( -0.000 -0.991 -1.352) 1.676 12.579 ( -0.000 19.106 -3.820) 19.485 13.103 ( -0.000 -0.453 -4.346) 4.369 14.426 ( -0.000 -8.020 4.217) 9.061 14.617 ( 0.000 0.137 2.408) 2.412 14.716 ( -0.000 8.936 2.357) 9.242 15.599 ( -0.000 -14.674 -1.589) 14.760 15.781 ( -0.000 -0.166 -1.013) 1.026 17.086 ( -0.000 7.597 2.406) 7.969 17.377 ( 0.000 -2.558 9.899) 10.224 17.958 ( -0.000 -1.483 -4.958) 5.174 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -3.967 9.036 0.000) 9.869 2.275 ( -0.786 2.848 0.000) 2.955 2.322 ( 1.192 0.010 0.000) 1.192 2.440 ( 0.388 0.710 0.000) 0.809 2.442 ( 6.720 -6.362 0.000) 9.253 2.515 ( -7.572 23.785 0.000) 24.961 2.932 ( 5.785 -1.584 0.000) 5.998 3.013 ( 1.246 -2.591 -0.000) 2.875 3.068 ( -6.034 1.330 -0.000) 6.179 3.097 ( -8.416 -10.556 -0.000) 13.500 3.480 ( 3.155 -17.540 -0.000) 17.821 3.523 ( 5.958 8.678 0.000) 10.526 3.758 ( 3.799 -4.183 -0.000) 5.651 4.491 ( 0.195 4.746 0.000) 4.750 4.701 ( 11.074 -11.087 -0.000) 15.670 4.786 ( -7.629 10.301 0.000) 12.818 5.377 ( -0.334 2.360 0.000) 2.384 5.489 ( 1.634 -3.992 -0.000) 4.314 5.663 ( -0.162 -4.710 -0.000) 4.713 5.850 ( -3.177 -0.000 -0.000) 3.177 5.936 ( -1.822 6.753 0.000) 6.994 6.070 ( -1.637 -0.880 -0.000) 1.859 6.233 ( -3.835 5.452 0.000) 6.666 6.817 ( 1.354 -5.050 -0.000) 5.229 7.290 ( 5.576 -0.464 0.000) 5.595 7.374 ( 1.051 -2.681 -0.000) 2.880 7.502 ( -5.347 3.374 -0.000) 6.322 8.600 ( -1.704 2.969 0.000) 3.424 9.408 ( 2.015 -5.201 -0.000) 5.578 9.689 ( 0.733 5.364 0.000) 5.414 9.834 ( 3.513 -3.677 -0.000) 5.085 9.899 ( -1.261 2.550 0.000) 2.844 10.034 ( 6.747 -1.408 0.000) 6.892 10.130 ( 0.791 -2.238 -0.000) 2.373 10.225 ( -2.500 -0.829 -0.000) 2.634 10.251 ( -9.155 1.431 -0.000) 9.266 11.496 ( -2.786 7.404 0.000) 7.911 11.637 ( 2.154 -3.568 -0.000) 4.168 11.665 ( 0.834 -2.085 -0.000) 2.246 12.091 ( 0.788 -1.188 -0.000) 1.426 12.130 ( -4.892 -1.755 -0.000) 5.197 12.783 ( -4.013 14.955 0.000) 15.484 13.084 ( -1.604 0.207 -0.000) 1.617 14.331 ( 4.863 -8.131 -0.000) 9.474 14.613 ( 3.041 0.212 0.000) 3.048 14.887 ( -5.722 12.516 0.000) 13.762 15.372 ( 5.866 -16.946 -0.000) 17.933 15.779 ( -0.980 -0.147 -0.000) 0.991 17.174 ( 2.076 6.207 0.000) 6.545 17.387 ( 1.645 -4.379 -0.000) 4.678 17.921 ( -1.624 -0.480 -0.000) 1.693 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) 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 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 0.000 11.408 12.218) 16.716 2.300 ( -0.000 3.188 1.328) 3.454 2.316 ( 0.000 -0.054 0.778) 0.780 2.386 ( -0.000 -11.425 -2.359) 11.666 2.519 ( -0.000 2.261 -3.065) 3.809 2.725 ( -0.000 18.703 2.074) 18.817 2.955 ( 0.000 -3.912 -5.379) 6.651 2.956 ( -0.000 -5.764 -1.401) 5.932 3.013 ( -0.000 0.623 -0.204) 0.656 3.034 ( -0.000 -1.095 -2.595) 2.816 3.327 ( 0.000 -10.717 -0.252) 10.720 3.633 ( -0.000 7.026 2.291) 7.390 3.694 ( 0.000 -6.369 4.649) 7.885 4.469 ( 0.000 8.873 16.553) 18.781 4.607 ( 0.000 -3.599 6.951) 7.827 4.909 ( -0.000 -1.114 -12.606) 12.655 5.397 ( -0.000 2.704 1.345) 3.020 5.457 ( -0.000 -3.305 -0.221) 3.313 5.627 ( 0.000 -2.523 -1.524) 2.947 5.866 ( 0.000 -1.492 -7.367) 7.516 6.006 ( -0.000 5.020 -1.893) 5.366 6.054 ( -0.000 -3.187 -2.655) 4.148 6.275 ( 0.000 2.008 -3.971) 4.450 6.775 ( 0.000 -1.817 0.930) 2.041 7.305 ( 0.000 -1.787 6.588) 6.826 7.331 ( -0.000 0.899 0.566) 1.062 7.534 ( -0.000 0.526 -6.151) 6.174 8.624 ( -0.000 1.400 -1.393) 1.975 9.361 ( -0.000 -1.550 3.137) 3.499 9.714 ( 0.000 6.264 7.562) 9.820 9.804 ( 0.000 -4.079 1.646) 4.398 9.907 ( -0.000 1.595 1.268) 2.037 10.061 ( 0.000 -3.446 3.843) 5.162 10.122 ( -0.000 -1.385 -4.771) 4.968 10.216 ( -0.000 -0.277 -2.994) 3.007 10.259 ( -0.000 0.608 -10.640) 10.657 11.584 ( 0.000 2.845 -2.090) 3.530 11.620 ( -0.000 -3.080 -1.666) 3.502 11.626 ( 0.000 0.309 0.486) 0.576 12.081 ( -0.000 -0.553 0.929) 1.081 12.104 ( 0.000 0.127 -2.860) 2.862 12.902 ( 0.000 6.337 -2.575) 6.840 13.092 ( -0.000 -0.463 -3.360) 3.392 14.261 ( 0.000 -3.739 5.028) 6.266 14.618 ( -0.000 -0.085 2.961) 2.963 14.996 ( -0.000 15.750 3.498) 16.134 15.226 ( 0.000 -17.295 -3.457) 17.637 15.778 ( 0.000 -0.055 -1.036) 1.037 17.258 ( -0.000 7.173 2.003) 7.447 17.297 ( 0.000 -4.659 7.499) 8.829 17.926 ( 0.000 -1.029 -4.108) 4.235 =================== 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 3/37179 10.0 6907.826 6907.826 6907.826 0.000 0.000 -0.000 3/37179 20.0 1468.608 1468.608 1468.608 0.000 0.000 -0.000 3/37179 30.0 591.587 591.587 591.587 0.000 0.000 -0.000 3/37179 40.0 323.869 323.869 323.869 0.000 0.000 -0.000 3/37179 50.0 204.798 204.798 204.798 0.000 0.000 -0.000 3/37179 60.0 142.123 142.123 142.123 0.000 0.000 -0.000 3/37179 70.0 105.130 105.130 105.130 0.000 0.000 -0.000 3/37179 80.0 81.462 81.462 81.462 0.000 0.000 -0.000 3/37179 90.0 65.406 65.406 65.406 0.000 0.000 -0.000 3/37179 100.0 54.020 54.020 54.020 0.000 0.000 -0.000 3/37179 110.0 45.654 45.654 45.654 0.000 0.000 -0.000 3/37179 120.0 39.325 39.325 39.325 0.000 0.000 -0.000 3/37179 130.0 34.418 34.418 34.418 0.000 0.000 -0.000 3/37179 140.0 30.531 30.531 30.531 0.000 0.000 -0.000 3/37179 150.0 27.394 27.394 27.394 0.000 0.000 -0.000 3/37179 160.0 24.820 24.820 24.820 0.000 0.000 -0.000 3/37179 170.0 22.678 22.678 22.678 0.000 0.000 -0.000 3/37179 180.0 20.871 20.871 20.871 0.000 0.000 -0.000 3/37179 190.0 19.330 19.330 19.330 0.000 0.000 -0.000 3/37179 200.0 18.001 18.001 18.001 0.000 0.000 -0.000 3/37179 210.0 16.845 16.845 16.845 0.000 0.000 -0.000 3/37179 220.0 15.831 15.831 15.831 0.000 0.000 -0.000 3/37179 230.0 14.934 14.934 14.934 0.000 0.000 -0.000 3/37179 240.0 14.136 14.136 14.136 0.000 0.000 -0.000 3/37179 250.0 13.421 13.421 13.421 0.000 0.000 -0.000 3/37179 260.0 12.777 12.777 12.777 0.000 0.000 -0.000 3/37179 270.0 12.195 12.195 12.195 0.000 0.000 -0.000 3/37179 280.0 11.664 11.664 11.664 0.000 0.000 -0.000 3/37179 290.0 11.180 11.180 11.180 0.000 0.000 -0.000 3/37179 300.0 10.735 10.735 10.735 0.000 0.000 -0.000 3/37179 310.0 10.326 10.326 10.326 0.000 0.000 -0.000 3/37179 320.0 9.948 9.948 9.948 0.000 0.000 -0.000 3/37179 330.0 9.598 9.598 9.598 0.000 0.000 -0.000 3/37179 340.0 9.272 9.272 9.272 0.000 0.000 -0.000 3/37179 350.0 8.969 8.969 8.969 0.000 0.000 -0.000 3/37179 360.0 8.685 8.685 8.685 0.000 0.000 -0.000 3/37179 370.0 8.420 8.420 8.420 0.000 0.000 -0.000 3/37179 380.0 8.170 8.170 8.170 0.000 0.000 -0.000 3/37179 390.0 7.936 7.936 7.936 0.000 0.000 -0.000 3/37179 400.0 7.715 7.715 7.715 0.000 0.000 -0.000 3/37179 410.0 7.507 7.507 7.507 0.000 0.000 -0.000 3/37179 420.0 7.309 7.309 7.309 0.000 0.000 -0.000 3/37179 430.0 7.123 7.123 7.123 0.000 0.000 -0.000 3/37179 440.0 6.946 6.946 6.946 0.000 0.000 -0.000 3/37179 450.0 6.777 6.777 6.777 0.000 0.000 -0.000 3/37179 460.0 6.617 6.617 6.617 0.000 0.000 -0.000 3/37179 470.0 6.465 6.465 6.465 0.000 0.000 -0.000 3/37179 480.0 6.319 6.319 6.319 0.000 0.000 -0.000 3/37179 490.0 6.180 6.180 6.180 0.000 0.000 -0.000 3/37179 500.0 6.048 6.048 6.048 0.000 0.000 -0.000 3/37179 510.0 5.921 5.921 5.921 0.000 0.000 -0.000 3/37179 520.0 5.799 5.799 5.799 0.000 0.000 -0.000 3/37179 530.0 5.683 5.683 5.683 0.000 0.000 -0.000 3/37179 540.0 5.571 5.571 5.571 0.000 0.000 -0.000 3/37179 550.0 5.463 5.463 5.463 0.000 0.000 -0.000 3/37179 560.0 5.360 5.360 5.360 0.000 0.000 -0.000 3/37179 570.0 5.261 5.261 5.261 0.000 0.000 -0.000 3/37179 580.0 5.165 5.165 5.165 0.000 0.000 -0.000 3/37179 590.0 5.073 5.073 5.073 0.000 0.000 -0.000 3/37179 600.0 4.984 4.984 4.984 0.000 0.000 -0.000 3/37179 610.0 4.898 4.898 4.898 0.000 0.000 -0.000 3/37179 620.0 4.815 4.815 4.815 0.000 0.000 -0.000 3/37179 630.0 4.735 4.735 4.735 0.000 0.000 -0.000 3/37179 640.0 4.658 4.658 4.658 0.000 0.000 -0.000 3/37179 650.0 4.583 4.583 4.583 0.000 0.000 -0.000 3/37179 660.0 4.511 4.511 4.511 0.000 0.000 -0.000 3/37179 670.0 4.441 4.441 4.441 0.000 0.000 -0.000 3/37179 680.0 4.373 4.373 4.373 0.000 0.000 -0.000 3/37179 690.0 4.307 4.307 4.307 0.000 0.000 -0.000 3/37179 700.0 4.243 4.243 4.243 0.000 0.000 -0.000 3/37179 710.0 4.181 4.181 4.181 0.000 0.000 -0.000 3/37179 720.0 4.121 4.121 4.121 0.000 0.000 -0.000 3/37179 730.0 4.062 4.062 4.062 0.000 0.000 -0.000 3/37179 740.0 4.006 4.006 4.006 0.000 0.000 -0.000 3/37179 750.0 3.950 3.950 3.950 0.000 0.000 -0.000 3/37179 760.0 3.897 3.897 3.897 0.000 0.000 -0.000 3/37179 770.0 3.845 3.845 3.845 0.000 0.000 -0.000 3/37179 780.0 3.794 3.794 3.794 0.000 0.000 -0.000 3/37179 790.0 3.744 3.744 3.744 0.000 0.000 -0.000 3/37179 800.0 3.696 3.696 3.696 0.000 0.000 -0.000 3/37179 810.0 3.649 3.649 3.649 0.000 0.000 -0.000 3/37179 820.0 3.604 3.604 3.604 0.000 0.000 -0.000 3/37179 830.0 3.559 3.559 3.559 0.000 0.000 -0.000 3/37179 840.0 3.516 3.516 3.516 0.000 0.000 -0.000 3/37179 850.0 3.473 3.473 3.473 0.000 0.000 -0.000 3/37179 860.0 3.432 3.432 3.432 0.000 0.000 -0.000 3/37179 870.0 3.391 3.391 3.391 0.000 0.000 -0.000 3/37179 880.0 3.352 3.352 3.352 0.000 0.000 -0.000 3/37179 890.0 3.313 3.313 3.313 0.000 0.000 -0.000 3/37179 900.0 3.276 3.276 3.276 0.000 0.000 -0.000 3/37179 910.0 3.239 3.239 3.239 0.000 0.000 -0.000 3/37179 920.0 3.203 3.203 3.203 0.000 0.000 -0.000 3/37179 930.0 3.168 3.168 3.168 0.000 0.000 -0.000 3/37179 940.0 3.133 3.133 3.133 0.000 0.000 -0.000 3/37179 950.0 3.100 3.100 3.100 0.000 0.000 -0.000 3/37179 960.0 3.067 3.067 3.067 0.000 0.000 -0.000 3/37179 970.0 3.034 3.034 3.034 0.000 0.000 -0.000 3/37179 980.0 3.003 3.003 3.003 0.000 0.000 -0.000 3/37179 990.0 2.972 2.972 2.972 0.000 0.000 -0.000 3/37179 1000.0 2.942 2.942 2.942 0.000 0.000 -0.000 3/37179 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:56:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|