----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:39:34]------------------------- 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: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.356966585000000 4.356966585000000 b 4.356966585000000 0.000000000000000 4.356966585000000 c 4.356966585000000 4.356966585000000 0.000000000000000 Atomic positions (fractional): *1 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 2 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 3 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 4 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 *5 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 6 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 *7 O 0.35498337349016 0.93504987952951 0.35498337349016 15.999 8 O 0.35498337349016 0.35498337349016 0.93504987952951 15.999 9 O 0.89501662650984 0.89501662650984 0.89501662650983 15.999 10 O 0.31495012047049 0.89501662650983 0.89501662650984 15.999 11 O 0.93504987952951 0.35498337349016 0.35498337349016 15.999 12 O 0.35498337349016 0.35498337349017 0.35498337349016 15.999 13 O 0.89501662650984 0.89501662650984 0.31495012047049 15.999 14 O 0.89501662650983 0.31495012047049 0.89501662650984 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.713933170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713933170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.713933170000001 Atomic positions (fractional): *1 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 1 2 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 2 3 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 3 4 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 4 5 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 1 6 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 2 7 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 3 8 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 4 9 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 1 10 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 2 11 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 3 12 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 4 13 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 1 14 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 2 15 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 3 16 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 4 *17 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 5 18 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 6 19 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 20 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 6 21 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 5 22 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 6 23 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 5 24 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 6 *25 O 0.14501662650983 0.85498337349016 0.64501662650984 15.999 > 7 26 O 0.64501662650984 0.14501662650983 0.85498337349016 15.999 > 8 27 O 0.39501662650983 0.39501662650983 0.89501662650984 15.999 > 9 28 O 0.39501662650983 0.10498337349016 0.60498337349016 15.999 > 10 29 O 0.85498337349016 0.14501662650983 0.64501662650984 15.999 > 11 30 O 0.35498337349017 0.85498337349016 0.85498337349016 15.999 > 12 31 O 0.10498337349016 0.10498337349016 0.89501662650984 15.999 > 13 32 O 0.10498337349016 0.39501662650983 0.60498337349016 15.999 > 14 33 O 0.14501662650983 0.35498337349017 0.14501662650983 15.999 > 7 34 O 0.64501662650984 0.64501662650984 0.35498337349017 15.999 > 8 35 O 0.39501662650983 0.89501662650984 0.39501662650983 15.999 > 9 36 O 0.39501662650983 0.60498337349016 0.10498337349016 15.999 > 10 37 O 0.85498337349016 0.64501662650984 0.14501662650983 15.999 > 11 38 O 0.35498337349017 0.35498337349017 0.35498337349017 15.999 > 12 39 O 0.10498337349016 0.60498337349016 0.39501662650983 15.999 > 13 40 O 0.10498337349016 0.89501662650984 0.10498337349016 15.999 > 14 41 O 0.64501662650984 0.85498337349016 0.14501662650983 15.999 > 7 42 O 0.14501662650983 0.14501662650983 0.35498337349017 15.999 > 8 43 O 0.89501662650984 0.39501662650983 0.39501662650983 15.999 > 9 44 O 0.89501662650984 0.10498337349016 0.10498337349016 15.999 > 10 45 O 0.35498337349017 0.14501662650983 0.14501662650983 15.999 > 11 46 O 0.85498337349016 0.85498337349016 0.35498337349017 15.999 > 12 47 O 0.60498337349016 0.10498337349016 0.39501662650983 15.999 > 13 48 O 0.60498337349016 0.39501662650983 0.10498337349016 15.999 > 14 49 O 0.64501662650984 0.35498337349017 0.64501662650984 15.999 > 7 50 O 0.14501662650983 0.64501662650984 0.85498337349016 15.999 > 8 51 O 0.89501662650984 0.89501662650984 0.89501662650984 15.999 > 9 52 O 0.89501662650984 0.60498337349016 0.60498337349016 15.999 > 10 53 O 0.35498337349017 0.64501662650984 0.64501662650984 15.999 > 11 54 O 0.85498337349016 0.35498337349017 0.85498337349016 15.999 > 12 55 O 0.60498337349016 0.60498337349016 0.89501662650984 15.999 > 13 56 O 0.60498337349016 0.89501662650984 0.60498337349016 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.713933170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713933170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.713933170000001 Atomic positions (fractional): *1 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 1 2 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 2 3 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 3 4 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 4 5 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 1 6 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 2 7 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 3 8 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 4 9 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 1 10 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 2 11 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 3 12 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 4 13 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 1 14 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 2 15 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 3 16 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 4 *17 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 5 18 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 6 19 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 20 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 6 21 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 5 22 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 6 23 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 5 24 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 6 *25 O 0.14501662650983 0.85498337349016 0.64501662650984 15.999 > 7 26 O 0.64501662650984 0.14501662650983 0.85498337349016 15.999 > 8 27 O 0.39501662650983 0.39501662650983 0.89501662650984 15.999 > 9 28 O 0.39501662650983 0.10498337349016 0.60498337349016 15.999 > 10 29 O 0.85498337349016 0.14501662650983 0.64501662650984 15.999 > 11 30 O 0.35498337349017 0.85498337349016 0.85498337349016 15.999 > 12 31 O 0.10498337349016 0.10498337349016 0.89501662650984 15.999 > 13 32 O 0.10498337349016 0.39501662650983 0.60498337349016 15.999 > 14 33 O 0.14501662650983 0.35498337349017 0.14501662650983 15.999 > 7 34 O 0.64501662650984 0.64501662650984 0.35498337349017 15.999 > 8 35 O 0.39501662650983 0.89501662650984 0.39501662650983 15.999 > 9 36 O 0.39501662650983 0.60498337349016 0.10498337349016 15.999 > 10 37 O 0.85498337349016 0.64501662650984 0.14501662650983 15.999 > 11 38 O 0.35498337349017 0.35498337349017 0.35498337349017 15.999 > 12 39 O 0.10498337349016 0.60498337349016 0.39501662650983 15.999 > 13 40 O 0.10498337349016 0.89501662650984 0.10498337349016 15.999 > 14 41 O 0.64501662650984 0.85498337349016 0.14501662650983 15.999 > 7 42 O 0.14501662650983 0.14501662650983 0.35498337349017 15.999 > 8 43 O 0.89501662650984 0.39501662650983 0.39501662650983 15.999 > 9 44 O 0.89501662650984 0.10498337349016 0.10498337349016 15.999 > 10 45 O 0.35498337349017 0.14501662650983 0.14501662650983 15.999 > 11 46 O 0.85498337349016 0.85498337349016 0.35498337349017 15.999 > 12 47 O 0.60498337349016 0.10498337349016 0.39501662650983 15.999 > 13 48 O 0.60498337349016 0.39501662650983 0.10498337349016 15.999 > 14 49 O 0.64501662650984 0.35498337349017 0.64501662650984 15.999 > 7 50 O 0.14501662650983 0.64501662650984 0.85498337349016 15.999 > 8 51 O 0.89501662650984 0.89501662650984 0.89501662650984 15.999 > 9 52 O 0.89501662650984 0.60498337349016 0.60498337349016 15.999 > 10 53 O 0.35498337349017 0.64501662650984 0.64501662650984 15.999 > 11 54 O 0.85498337349016 0.35498337349017 0.85498337349016 15.999 > 12 55 O 0.60498337349016 0.60498337349016 0.89501662650984 15.999 > 13 56 O 0.60498337349016 0.89501662650984 0.60498337349016 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 -------------------------- Born effective charges -------------------------- 1 Ga 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 2 Ga 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 3 Ga 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 4 Ga 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 5 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 6 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 7 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 8 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 9 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 10 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 11 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 12 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 13 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 14 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 23:39:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:39:36]------------------------- 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.356966585000000 4.356966585000000 b 4.356966585000000 0.000000000000000 4.356966585000000 c 4.356966585000000 4.356966585000000 0.000000000000000 Atomic positions (fractional): 1 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 2 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 3 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 4 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 5 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 6 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 7 O 0.35498337349016 0.93504987952951 0.35498337349016 15.999 8 O 0.35498337349016 0.35498337349016 0.93504987952951 15.999 9 O 0.89501662650984 0.89501662650984 0.89501662650983 15.999 10 O 0.31495012047049 0.89501662650983 0.89501662650984 15.999 11 O 0.93504987952951 0.35498337349016 0.35498337349016 15.999 12 O 0.35498337349016 0.35498337349017 0.35498337349016 15.999 13 O 0.89501662650984 0.89501662650984 0.31495012047049 15.999 14 O 0.89501662650983 0.31495012047049 0.89501662650984 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.713933170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713933170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.713933170000001 Atomic positions (fractional): 1 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 1 2 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 2 3 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 3 4 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 4 5 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 1 6 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 2 7 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 3 8 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 4 9 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 1 10 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 2 11 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 3 12 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 4 13 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 1 14 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 2 15 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 3 16 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 4 17 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 17 18 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 18 19 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 17 20 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 18 21 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 17 22 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 18 23 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 17 24 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 18 25 O 0.14501662650983 0.85498337349016 0.64501662650984 15.999 > 25 26 O 0.64501662650984 0.14501662650983 0.85498337349016 15.999 > 26 27 O 0.39501662650983 0.39501662650983 0.89501662650984 15.999 > 27 28 O 0.39501662650983 0.10498337349016 0.60498337349016 15.999 > 28 29 O 0.85498337349016 0.14501662650983 0.64501662650984 15.999 > 29 30 O 0.35498337349017 0.85498337349016 0.85498337349016 15.999 > 30 31 O 0.10498337349016 0.10498337349016 0.89501662650984 15.999 > 31 32 O 0.10498337349016 0.39501662650983 0.60498337349016 15.999 > 32 33 O 0.14501662650983 0.35498337349017 0.14501662650983 15.999 > 25 34 O 0.64501662650984 0.64501662650984 0.35498337349017 15.999 > 26 35 O 0.39501662650983 0.89501662650984 0.39501662650983 15.999 > 27 36 O 0.39501662650983 0.60498337349016 0.10498337349016 15.999 > 28 37 O 0.85498337349016 0.64501662650984 0.14501662650983 15.999 > 29 38 O 0.35498337349017 0.35498337349017 0.35498337349017 15.999 > 30 39 O 0.10498337349016 0.60498337349016 0.39501662650983 15.999 > 31 40 O 0.10498337349016 0.89501662650984 0.10498337349016 15.999 > 32 41 O 0.64501662650984 0.85498337349016 0.14501662650983 15.999 > 25 42 O 0.14501662650983 0.14501662650983 0.35498337349017 15.999 > 26 43 O 0.89501662650984 0.39501662650983 0.39501662650983 15.999 > 27 44 O 0.89501662650984 0.10498337349016 0.10498337349016 15.999 > 28 45 O 0.35498337349017 0.14501662650983 0.14501662650983 15.999 > 29 46 O 0.85498337349016 0.85498337349016 0.35498337349017 15.999 > 30 47 O 0.60498337349016 0.10498337349016 0.39501662650983 15.999 > 31 48 O 0.60498337349016 0.39501662650983 0.10498337349016 15.999 > 32 49 O 0.64501662650984 0.35498337349017 0.64501662650984 15.999 > 25 50 O 0.14501662650983 0.64501662650984 0.85498337349016 15.999 > 26 51 O 0.89501662650984 0.89501662650984 0.89501662650984 15.999 > 27 52 O 0.89501662650984 0.60498337349016 0.60498337349016 15.999 > 28 53 O 0.35498337349017 0.64501662650984 0.64501662650984 15.999 > 29 54 O 0.85498337349016 0.35498337349017 0.85498337349016 15.999 > 30 55 O 0.60498337349016 0.60498337349016 0.89501662650984 15.999 > 31 56 O 0.60498337349016 0.89501662650984 0.60498337349016 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 -------------------------- Born effective charges -------------------------- 1 Ga 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 2 Ga 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 3 Ga 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 4 Ga 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 5 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 6 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 7 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 8 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 9 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 10 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 11 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 12 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 13 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 14 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:39:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:39:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.356966585000000 4.356966585000000 b 4.356966585000000 0.000000000000000 4.356966585000000 c 4.356966585000000 4.356966585000000 0.000000000000000 Atomic positions (fractional): 1 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 2 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 3 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 4 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 5 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 6 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 7 O 0.35498337349016 0.93504987952951 0.35498337349016 15.999 8 O 0.35498337349016 0.35498337349016 0.93504987952951 15.999 9 O 0.89501662650984 0.89501662650984 0.89501662650983 15.999 10 O 0.31495012047049 0.89501662650983 0.89501662650984 15.999 11 O 0.93504987952951 0.35498337349016 0.35498337349016 15.999 12 O 0.35498337349016 0.35498337349017 0.35498337349016 15.999 13 O 0.89501662650984 0.89501662650984 0.31495012047049 15.999 14 O 0.89501662650983 0.31495012047049 0.89501662650984 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.713933170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713933170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.713933170000001 Atomic positions (fractional): 1 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 1 2 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 2 3 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 3 4 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 4 5 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 1 6 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 2 7 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 3 8 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 4 9 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 1 10 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 2 11 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 3 12 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 4 13 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 1 14 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 2 15 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 3 16 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 4 17 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 17 18 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 18 19 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 17 20 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 18 21 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 17 22 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 18 23 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 17 24 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 18 25 O 0.14501662650983 0.85498337349016 0.64501662650984 15.999 > 25 26 O 0.64501662650984 0.14501662650983 0.85498337349016 15.999 > 26 27 O 0.39501662650983 0.39501662650983 0.89501662650984 15.999 > 27 28 O 0.39501662650983 0.10498337349016 0.60498337349016 15.999 > 28 29 O 0.85498337349016 0.14501662650983 0.64501662650984 15.999 > 29 30 O 0.35498337349017 0.85498337349016 0.85498337349016 15.999 > 30 31 O 0.10498337349016 0.10498337349016 0.89501662650984 15.999 > 31 32 O 0.10498337349016 0.39501662650983 0.60498337349016 15.999 > 32 33 O 0.14501662650983 0.35498337349017 0.14501662650983 15.999 > 25 34 O 0.64501662650984 0.64501662650984 0.35498337349017 15.999 > 26 35 O 0.39501662650983 0.89501662650984 0.39501662650983 15.999 > 27 36 O 0.39501662650983 0.60498337349016 0.10498337349016 15.999 > 28 37 O 0.85498337349016 0.64501662650984 0.14501662650983 15.999 > 29 38 O 0.35498337349017 0.35498337349017 0.35498337349017 15.999 > 30 39 O 0.10498337349016 0.60498337349016 0.39501662650983 15.999 > 31 40 O 0.10498337349016 0.89501662650984 0.10498337349016 15.999 > 32 41 O 0.64501662650984 0.85498337349016 0.14501662650983 15.999 > 25 42 O 0.14501662650983 0.14501662650983 0.35498337349017 15.999 > 26 43 O 0.89501662650984 0.39501662650983 0.39501662650983 15.999 > 27 44 O 0.89501662650984 0.10498337349016 0.10498337349016 15.999 > 28 45 O 0.35498337349017 0.14501662650983 0.14501662650983 15.999 > 29 46 O 0.85498337349016 0.85498337349016 0.35498337349017 15.999 > 30 47 O 0.60498337349016 0.10498337349016 0.39501662650983 15.999 > 31 48 O 0.60498337349016 0.39501662650983 0.10498337349016 15.999 > 32 49 O 0.64501662650984 0.35498337349017 0.64501662650984 15.999 > 25 50 O 0.14501662650983 0.64501662650984 0.85498337349016 15.999 > 26 51 O 0.89501662650984 0.89501662650984 0.89501662650984 15.999 > 27 52 O 0.89501662650984 0.60498337349016 0.60498337349016 15.999 > 28 53 O 0.35498337349017 0.64501662650984 0.64501662650984 15.999 > 29 54 O 0.85498337349016 0.35498337349017 0.85498337349016 15.999 > 30 55 O 0.60498337349016 0.60498337349016 0.89501662650984 15.999 > 31 56 O 0.60498337349016 0.89501662650984 0.60498337349016 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 0.0000000 0.0000000 0.0000000 6.7335485 -------------------------- Born effective charges -------------------------- 1 Ga 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 0.1861637 0.1861637 0.1861637 3.2392079 2 Ga 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 3 Ga 3.2392079 0.1861637 -0.1861637 0.1861637 3.2392079 -0.1861637 -0.1861637 -0.1861637 3.2392079 4 Ga 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 -0.1861637 0.1861637 -0.1861637 3.2392079 5 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 6 Hg 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 0.0000000 0.0000000 0.0000000 2.7886134 7 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 8 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 9 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 10 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 11 O -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 12 O -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 -0.2164557 -0.2164557 -0.2164557 -2.3167573 13 O -2.3167573 -0.2164557 0.2164557 -0.2164557 -2.3167573 0.2164557 0.2164557 0.2164557 -2.3167573 14 O -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 0.2164557 -0.2164557 0.2164557 -2.3167573 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 10 10 10 ] 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: 0.76, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 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 2.506 ( -0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.506 ( -0.000 -0.000 -0.000) 0.000 2.824 ( -0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( -0.000 0.000 -0.000) 0.000 3.847 ( -0.000 0.000 -0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 5.686 ( -0.000 0.000 -0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 -0.000 -0.000) 0.000 7.656 ( 0.000 -0.000 -0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 8.525 ( -0.000 0.000 0.000) 0.000 8.525 ( 0.000 -0.000 -0.000) 0.000 8.525 ( -0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.120 ( -0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 -0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.588 ( -0.000 0.000 0.000) 0.000 10.588 ( -0.000 0.000 0.000) 0.000 10.588 ( 0.000 -0.000 0.000) 0.000 10.661 ( 0.000 -0.000 0.000) 0.000 12.395 ( -0.000 0.000 -0.000) 0.000 12.395 ( 0.000 0.000 -0.000) 0.000 12.395 ( 0.000 0.000 -0.000) 0.000 14.560 ( -0.000 0.000 -0.000) 0.000 14.560 ( 0.000 -0.000 -0.000) 0.000 16.038 ( -0.000 0.000 -0.000) 0.000 16.038 ( 0.000 -0.000 -0.000) 0.000 16.038 ( 0.000 -0.000 0.000) 0.000 16.809 ( 0.000 0.000 0.000) 0.000 16.809 ( 0.000 0.000 0.000) 0.000 16.809 ( -0.000 0.000 -0.000) 0.000 20.316 ( -0.000 0.000 -0.000) 0.000 20.428 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -11.701 11.701 11.701) 20.267 0.437 ( -11.701 11.701 11.701) 20.267 1.074 ( -28.110 28.110 28.110) 48.687 2.437 ( 3.719 -3.719 -3.719) 6.442 2.437 ( 3.719 -3.719 -3.719) 6.442 2.519 ( -0.756 0.756 0.756) 1.310 2.906 ( -4.537 4.537 4.537) 7.858 2.906 ( -4.537 4.537 4.537) 7.858 3.198 ( -8.703 8.703 8.703) 15.074 3.822 ( 1.389 -1.389 -1.389) 2.406 3.941 ( -5.263 5.263 5.263) 9.115 3.941 ( -5.263 5.263 5.263) 9.115 5.690 ( -0.199 0.199 0.199) 0.344 5.690 ( -0.199 0.199 0.199) 0.344 7.693 ( -1.973 1.973 1.973) 3.416 7.693 ( -1.973 1.973 1.973) 3.416 7.726 ( -3.956 3.956 3.956) 6.852 8.491 ( 1.982 -1.982 -1.982) 3.434 8.491 ( 1.982 -1.982 -1.982) 3.434 8.686 ( 3.600 -3.600 -3.600) 6.235 9.814 ( 7.642 -7.642 -7.642) 13.236 9.814 ( 7.642 -7.642 -7.642) 13.236 10.091 ( 1.682 -1.682 -1.682) 2.913 10.533 ( -12.143 12.143 12.143) 21.032 10.533 ( -12.143 12.143 12.143) 21.032 10.541 ( 6.560 -6.560 -6.560) 11.363 10.607 ( -1.494 1.494 1.494) 2.587 10.607 ( -1.494 1.494 1.494) 2.587 12.475 ( -4.523 4.523 4.523) 7.834 12.475 ( -4.523 4.523 4.523) 7.834 12.478 ( -4.420 4.420 4.420) 7.656 14.357 ( -5.054 5.054 5.054) 8.754 14.531 ( 1.667 -1.667 -1.667) 2.887 14.531 ( 1.667 -1.667 -1.667) 2.887 16.037 ( 0.009 -0.009 -0.009) 0.015 16.037 ( 0.009 -0.009 -0.009) 0.015 16.788 ( 1.208 -1.208 -1.208) 2.091 16.788 ( 1.208 -1.208 -1.208) 2.091 16.851 ( -2.350 2.350 2.350) 4.070 17.258 ( -2.871 2.871 2.871) 4.973 20.300 ( 0.922 -0.922 -0.922) 1.597 20.420 ( 0.482 -0.482 -0.482) 0.836 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -8.323 8.323 8.323) 14.416 0.784 ( -8.323 8.323 8.323) 14.416 1.827 ( -14.882 14.882 14.882) 25.777 2.276 ( 5.262 -5.262 -5.262) 9.114 2.276 ( 5.262 -5.262 -5.262) 9.114 2.559 ( -1.546 1.546 1.546) 2.678 3.112 ( -6.903 6.903 6.903) 11.957 3.112 ( -6.903 6.903 6.903) 11.957 3.716 ( -21.583 21.583 21.583) 37.383 3.758 ( 2.161 -2.161 -2.161) 3.742 4.189 ( -8.829 8.829 8.829) 15.293 4.189 ( -8.829 8.829 8.829) 15.293 5.696 ( -0.079 0.079 0.079) 0.137 5.696 ( -0.079 0.079 0.079) 0.137 7.776 ( -2.594 2.594 2.594) 4.492 7.776 ( -2.594 2.594 2.594) 4.492 7.915 ( -6.745 6.745 6.745) 11.683 8.389 ( 3.876 -3.876 -3.876) 6.713 8.389 ( 3.876 -3.876 -3.876) 6.713 8.487 ( 8.214 -8.214 -8.214) 14.227 9.604 ( 4.683 -4.683 -4.683) 8.111 9.604 ( 4.683 -4.683 -4.683) 8.111 10.006 ( 3.184 -3.184 -3.184) 5.515 10.253 ( 9.453 -9.453 -9.453) 16.374 10.662 ( -2.430 2.430 2.430) 4.209 10.662 ( -2.430 2.430 2.430) 4.209 10.984 ( -13.052 13.052 13.052) 22.606 10.984 ( -13.052 13.052 13.052) 22.606 12.661 ( -5.716 5.716 5.716) 9.900 12.690 ( -7.646 7.646 7.646) 13.243 12.690 ( -7.646 7.646 7.646) 13.243 14.443 ( 3.482 -3.482 -3.482) 6.031 14.443 ( 3.482 -3.482 -3.482) 6.031 14.604 ( -8.933 8.933 8.933) 15.472 16.042 ( -0.395 0.395 0.395) 0.685 16.042 ( -0.395 0.395 0.395) 0.685 16.725 ( 2.424 -2.424 -2.424) 4.199 16.725 ( 2.424 -2.424 -2.424) 4.199 16.959 ( -3.766 3.766 3.766) 6.524 17.392 ( -4.699 4.699 4.699) 8.138 20.256 ( 1.567 -1.567 -1.567) 2.714 20.393 ( 1.089 -1.089 -1.089) 1.887 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -5.093 5.093 5.093) 8.821 1.013 ( -5.093 5.093 5.093) 8.821 2.097 ( 4.903 -4.903 -4.903) 8.492 2.097 ( 4.903 -4.903 -4.903) 8.492 2.145 ( -4.996 4.996 4.996) 8.653 2.619 ( -1.822 1.822 1.822) 3.155 3.342 ( -5.986 5.986 5.986) 10.368 3.342 ( -5.986 5.986 5.986) 10.368 3.683 ( 2.072 -2.072 -2.072) 3.589 4.529 ( -10.530 10.530 10.530) 18.238 4.529 ( -10.530 10.530 10.530) 18.238 4.612 ( -28.841 28.841 28.841) 49.953 5.688 ( 0.704 -0.704 -0.704) 1.219 5.688 ( 0.704 -0.704 -0.704) 1.219 7.851 ( -1.425 1.425 1.425) 2.469 7.851 ( -1.425 1.425 1.425) 2.469 8.100 ( 14.437 -14.437 -14.437) 25.005 8.168 ( -7.529 7.529 7.529) 13.041 8.242 ( 4.233 -4.233 -4.233) 7.331 8.242 ( 4.233 -4.233 -4.233) 7.331 9.483 ( 2.458 -2.458 -2.458) 4.257 9.483 ( 2.458 -2.458 -2.458) 4.257 9.878 ( 4.096 -4.096 -4.096) 7.094 9.940 ( 8.095 -8.095 -8.095) 14.020 10.760 ( -3.016 3.016 3.016) 5.223 10.760 ( -3.016 3.016 3.016) 5.223 11.414 ( -11.525 11.525 11.525) 19.962 11.414 ( -11.525 11.525 11.525) 19.962 12.844 ( -4.669 4.669 4.669) 8.087 12.977 ( -8.711 8.711 8.711) 15.088 12.977 ( -8.711 8.711 8.711) 15.088 14.292 ( 5.278 -5.278 -5.278) 9.142 14.292 ( 5.278 -5.278 -5.278) 9.142 14.936 ( -9.712 9.712 9.712) 16.822 16.071 ( -1.362 1.362 1.362) 2.359 16.071 ( -1.362 1.362 1.362) 2.359 16.623 ( 3.438 -3.438 -3.438) 5.954 16.623 ( 3.438 -3.438 -3.438) 5.954 17.095 ( -3.882 3.882 3.882) 6.723 17.559 ( -4.642 4.642 4.642) 8.041 20.200 ( 1.523 -1.523 -1.523) 2.637 20.345 ( 1.672 -1.672 -1.672) 2.895 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -2.506 2.506 2.506) 4.341 1.143 ( -2.506 2.506 2.506) 4.341 1.956 ( 3.037 -3.037 -3.037) 5.261 1.956 ( 3.037 -3.037 -3.037) 5.261 2.245 ( -1.430 1.430 1.430) 2.477 2.673 ( -1.157 1.157 1.157) 2.004 3.502 ( -3.164 3.164 3.164) 5.481 3.502 ( -3.164 3.164 3.164) 5.481 3.624 ( 1.244 -1.244 -1.244) 2.155 4.874 ( -8.683 8.683 8.683) 15.040 4.874 ( -8.683 8.683 8.683) 15.040 5.613 ( -28.287 28.287 28.287) 48.995 5.642 ( 1.864 -1.864 -1.864) 3.229 5.642 ( 1.864 -1.864 -1.864) 3.229 7.495 ( 20.315 -20.315 -20.315) 35.186 7.859 ( 0.864 -0.864 -0.864) 1.496 7.859 ( 0.864 -0.864 -0.864) 1.496 8.133 ( 1.748 -1.748 -1.748) 3.028 8.133 ( 1.748 -1.748 -1.748) 3.028 8.401 ( -5.469 5.469 5.469) 9.472 9.426 ( 0.945 -0.945 -0.945) 1.636 9.426 ( 0.945 -0.945 -0.945) 1.636 9.724 ( 4.235 -4.235 -4.235) 7.335 9.743 ( 3.403 -3.403 -3.403) 5.893 10.851 ( -2.027 2.027 2.027) 3.511 10.851 ( -2.027 2.027 2.027) 3.511 11.743 ( -7.094 7.094 7.094) 12.287 11.743 ( -7.094 7.094 7.094) 12.287 12.971 ( -2.555 2.555 2.555) 4.425 13.264 ( -7.423 7.423 7.423) 12.857 13.264 ( -7.423 7.423 7.423) 12.857 14.093 ( 5.795 -5.795 -5.795) 10.036 14.093 ( 5.795 -5.795 -5.795) 10.036 15.224 ( -6.331 6.331 6.331) 10.966 16.136 ( -2.230 2.230 2.230) 3.862 16.136 ( -2.230 2.230 2.230) 3.862 16.499 ( 3.517 -3.517 -3.517) 6.091 16.499 ( 3.517 -3.517 -3.517) 6.091 17.211 ( -2.612 2.612 2.612) 4.524 17.690 ( -2.701 2.701 2.701) 4.679 20.161 ( 0.656 -0.656 -0.656) 1.136 20.285 ( 1.617 -1.617 -1.617) 2.800 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 0.000 0.000) 0.000 1.186 ( -0.000 0.000 0.000) 0.000 1.901 ( -0.000 0.000 0.000) 0.000 1.901 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.694 ( -0.000 0.000 0.000) 0.000 3.556 ( -0.000 0.000 0.000) 0.000 3.556 ( -0.000 0.000 0.000) 0.000 3.602 ( -0.000 0.000 0.000) 0.000 5.046 ( 0.000 -0.000 -0.000) 0.000 5.046 ( 0.000 -0.000 -0.000) 0.000 5.595 ( -0.000 0.000 0.000) 0.000 5.595 ( -0.000 0.000 0.000) 0.000 6.347 ( 0.000 -0.000 -0.000) 0.000 6.898 ( -0.000 0.000 0.000) 0.000 7.833 ( 0.000 -0.000 -0.000) 0.000 7.833 ( 0.000 -0.000 -0.000) 0.000 8.109 ( -0.000 0.000 0.000) 0.000 8.109 ( -0.000 0.000 0.000) 0.000 8.503 ( -0.000 0.000 0.000) 0.000 9.411 ( -0.000 0.000 0.000) 0.000 9.411 ( -0.000 0.000 0.000) 0.000 9.651 ( -0.000 0.000 0.000) 0.000 9.677 ( -0.000 0.000 0.000) 0.000 10.887 ( -0.000 0.000 0.000) 0.000 10.887 ( -0.000 0.000 0.000) 0.000 11.870 ( -0.000 0.000 0.000) 0.000 11.870 ( -0.000 0.000 0.000) 0.000 13.015 ( -0.000 0.000 0.000) 0.000 13.418 ( -0.000 0.000 0.000) 0.000 13.418 ( -0.000 0.000 0.000) 0.000 13.965 ( -0.000 0.000 0.000) 0.000 13.965 ( -0.000 0.000 0.000) 0.000 15.338 ( -0.000 0.000 0.000) 0.000 16.190 ( -0.000 0.000 0.000) 0.000 16.190 ( -0.000 0.000 0.000) 0.000 16.422 ( -0.000 0.000 0.000) 0.000 16.422 ( -0.000 0.000 0.000) 0.000 17.259 ( -0.000 0.000 0.000) 0.000 17.737 ( -0.000 0.000 0.000) 0.000 20.152 ( -0.000 0.000 0.000) 0.000 20.253 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 -0.000 24.442) 24.442 0.622 ( 0.000 -0.000 24.442) 24.442 1.134 ( 0.000 -0.000 45.538) 45.538 2.429 ( -0.000 0.000 -6.142) 6.142 2.429 ( -0.000 0.000 -6.142) 6.142 2.439 ( -0.000 0.000 -5.121) 5.121 2.977 ( 0.000 -0.000 12.434) 12.434 2.977 ( 0.000 -0.000 12.434) 12.434 3.168 ( 0.000 -0.000 10.253) 10.253 3.888 ( 0.000 -0.000 3.566) 3.566 3.942 ( 0.000 -0.000 8.521) 8.521 3.942 ( 0.000 -0.000 8.521) 8.521 5.643 ( -0.000 0.000 -3.782) 3.782 5.737 ( 0.000 -0.000 4.012) 4.012 7.678 ( 0.000 -0.000 1.835) 1.835 7.741 ( 0.000 -0.000 7.067) 7.067 7.741 ( 0.000 -0.000 7.067) 7.067 8.480 ( -0.000 0.000 -4.318) 4.318 8.480 ( -0.000 0.000 -4.318) 4.318 8.681 ( -0.000 0.000 -5.213) 5.213 9.571 ( -0.000 0.000 -22.629) 22.629 10.087 ( -0.000 0.000 -2.956) 2.956 10.087 ( -0.000 0.000 -2.956) 2.956 10.332 ( 0.000 -0.000 15.997) 15.997 10.500 ( -0.000 0.000 -13.320) 13.320 10.607 ( 0.000 -0.000 2.082) 2.082 10.607 ( 0.000 -0.000 2.082) 2.082 10.754 ( 0.000 -0.000 28.117) 28.117 12.530 ( 0.000 -0.000 11.592) 11.592 12.530 ( 0.000 -0.000 11.592) 11.592 12.572 ( 0.000 -0.000 14.304) 14.304 14.306 ( 0.000 -0.000 3.169) 3.169 14.504 ( -0.000 0.000 -4.818) 4.818 14.541 ( -0.000 0.000 -1.549) 1.549 16.028 ( -0.000 0.000 -0.835) 0.835 16.028 ( -0.000 0.000 -0.835) 0.835 16.776 ( -0.000 0.000 -2.911) 2.911 16.776 ( -0.000 0.000 -2.911) 2.911 16.873 ( 0.000 -0.000 5.493) 5.493 17.269 ( 0.000 -0.000 5.332) 5.332 20.294 ( -0.000 0.000 -1.901) 1.901 20.416 ( -0.000 0.000 -1.110) 1.110 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.722 -0.722 22.065) 22.089 0.898 ( -1.520 1.520 18.704) 18.827 1.746 ( -9.741 9.741 25.665) 29.128 2.312 ( 3.035 -3.035 -7.224) 8.404 2.314 ( 3.376 -3.376 -5.805) 7.517 2.447 ( -5.296 5.296 -5.443) 9.259 3.124 ( -0.430 0.430 14.860) 14.873 3.168 ( -2.312 2.312 14.718) 15.077 3.505 ( -14.241 14.241 18.495) 27.344 3.849 ( 4.926 -4.926 4.014) 8.040 4.134 ( -5.209 5.209 14.063) 15.875 4.184 ( -7.093 7.093 14.424) 17.569 5.601 ( -1.055 1.055 -5.710) 5.902 5.782 ( 0.637 -0.637 5.001) 5.081 7.736 ( -2.468 2.468 2.949) 4.570 7.832 ( 0.282 -0.282 8.027) 8.037 7.876 ( -3.550 3.550 8.416) 9.800 8.388 ( 2.148 -2.148 -7.118) 7.739 8.390 ( 1.971 -1.971 -7.438) 7.944 8.561 ( 4.547 -4.547 -6.462) 9.117 9.353 ( -2.501 2.501 -19.565) 19.882 9.894 ( 9.910 -9.910 1.413) 14.086 10.021 ( 1.894 -1.894 -4.609) 5.330 10.256 ( 4.762 -4.762 -16.811) 18.110 10.654 ( -1.104 1.104 4.063) 4.352 10.676 ( -1.990 1.990 4.710) 5.487 10.739 ( -13.143 13.143 15.307) 24.078 11.122 ( -3.539 3.539 27.328) 27.783 12.601 ( 2.197 -2.197 12.467) 12.848 12.731 ( -3.220 3.220 16.074) 16.707 12.825 ( -2.169 2.169 18.410) 18.664 14.417 ( 1.579 -1.579 -7.407) 7.736 14.470 ( -8.942 8.942 5.143) 13.652 14.497 ( 2.065 -2.065 -1.977) 3.527 16.024 ( -0.623 0.623 -0.800) 1.190 16.026 ( -0.705 0.705 -1.051) 1.449 16.720 ( 1.089 -1.089 -4.695) 4.941 16.725 ( 0.789 -0.789 -4.594) 4.728 16.967 ( -1.449 1.449 7.539) 7.813 17.376 ( -2.670 2.670 7.237) 8.162 20.258 ( 0.789 -0.789 -2.719) 2.939 20.394 ( 0.478 -0.478 -1.985) 2.097 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.483 -0.483 18.652) 18.665 1.103 ( -0.430 0.430 13.108) 13.122 2.058 ( -2.946 2.946 2.397) 4.807 2.145 ( 4.143 -4.143 -6.753) 8.941 2.183 ( 3.116 -3.116 0.544) 4.440 2.528 ( -5.312 5.312 -3.022) 8.098 3.343 ( -2.710 2.710 15.640) 16.102 3.384 ( -2.408 2.408 12.149) 12.617 3.776 ( 5.279 -5.279 4.182) 8.557 4.125 ( -19.395 19.395 11.282) 29.658 4.556 ( -13.263 13.263 28.760) 34.336 4.560 ( -7.978 7.978 19.378) 22.424 5.557 ( -1.699 1.699 -7.424) 7.803 5.817 ( 1.715 -1.715 5.323) 5.850 7.835 ( -2.215 2.215 3.321) 4.565 7.875 ( 1.911 -1.911 1.130) 2.930 8.061 ( -5.420 5.420 1.526) 7.815 8.195 ( 7.143 -7.143 -10.120) 14.299 8.258 ( 1.878 -1.878 -2.246) 3.478 8.360 ( 6.317 -6.317 -3.051) 9.440 9.240 ( -5.172 5.172 -15.711) 17.330 9.706 ( 8.079 -8.079 1.591) 11.536 9.899 ( 3.129 -3.129 -6.251) 7.659 9.942 ( 4.856 -4.856 -16.675) 18.034 10.745 ( -1.894 1.894 5.272) 5.913 10.793 ( -1.631 1.631 7.836) 8.169 11.220 ( -12.727 12.727 15.594) 23.815 11.515 ( -4.048 4.048 24.720) 25.374 12.736 ( -2.771 2.771 9.109) 9.916 13.024 ( -4.583 4.583 18.177) 19.298 13.059 ( -0.389 0.389 16.729) 16.738 14.261 ( 3.124 -3.124 -10.092) 11.017 14.399 ( 4.463 -4.463 -2.110) 6.655 14.787 ( -11.576 11.576 7.085) 17.838 16.039 ( -1.451 1.451 -0.716) 2.174 16.045 ( -1.697 1.697 0.001) 2.399 16.621 ( 1.958 -1.958 -6.400) 6.973 16.634 ( 1.682 -1.682 -6.155) 6.598 17.100 ( -1.903 1.903 8.377) 8.799 17.538 ( -3.486 3.486 7.687) 9.132 20.202 ( 1.004 -1.004 -3.066) 3.378 20.348 ( 0.949 -0.949 -2.959) 3.249 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 1.135 -1.135 8.922) 9.065 1.256 ( 2.352 -2.352 16.866) 17.191 1.985 ( 3.276 -3.276 -5.348) 7.076 1.998 ( 3.123 -3.123 -2.411) 5.032 2.217 ( -1.547 1.547 1.091) 2.445 2.598 ( -3.614 3.614 -2.949) 5.900 3.535 ( -0.947 0.947 7.004) 7.131 3.568 ( -0.458 0.458 15.714) 15.727 3.713 ( 4.829 -4.829 5.321) 8.658 4.568 ( -14.523 14.523 2.479) 20.688 4.934 ( -4.945 4.945 15.480) 16.986 5.378 ( -23.027 23.027 33.365) 46.623 5.524 ( -2.409 2.409 -4.382) 5.550 5.809 ( 4.099 -4.099 4.089) 7.094 7.624 ( 11.657 -11.657 -21.436) 27.042 7.853 ( 0.571 -0.571 -5.223) 5.286 7.941 ( 7.340 -7.340 1.096) 10.438 8.082 ( -1.991 1.991 -3.004) 4.118 8.243 ( 4.342 -4.342 3.156) 6.904 8.371 ( -3.966 3.966 9.106) 10.695 9.227 ( -6.987 6.987 -10.936) 14.738 9.553 ( 5.654 -5.654 -0.939) 8.052 9.688 ( 1.753 -1.753 -13.288) 13.518 9.747 ( 2.960 -2.960 -7.239) 8.362 10.846 ( -1.469 1.469 4.840) 5.267 10.911 ( 0.159 -0.159 8.951) 8.954 11.650 ( -8.857 8.857 14.570) 19.214 11.842 ( -1.441 1.441 19.685) 19.790 12.913 ( -4.442 4.442 6.114) 8.766 13.226 ( -0.859 0.859 10.544) 10.614 13.323 ( -3.371 3.371 15.915) 16.614 14.060 ( 3.347 -3.347 -10.257) 11.296 14.244 ( 6.870 -6.870 -2.064) 9.932 15.114 ( -9.384 9.384 5.760) 14.467 16.082 ( -2.694 2.694 0.006) 3.809 16.102 ( -2.723 2.723 0.723) 3.918 16.493 ( 2.089 -2.089 -6.963) 7.564 16.512 ( 2.116 -2.116 -7.181) 7.779 17.231 ( -0.993 0.993 7.907) 8.030 17.688 ( -2.151 2.151 6.273) 6.971 20.152 ( 0.302 -0.302 -2.603) 2.638 20.287 ( 1.030 -1.030 -3.430) 3.727 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 3.010 -3.010 4.968) 6.542 1.360 ( 5.006 -5.006 15.769) 17.285 1.890 ( 0.546 -0.546 -2.908) 3.009 1.932 ( 1.672 -1.672 1.347) 2.722 2.246 ( -1.070 1.070 -1.100) 1.871 2.625 ( -2.580 2.580 -4.618) 5.885 3.587 ( 0.880 -0.880 2.279) 2.596 3.680 ( 4.028 -4.028 6.393) 8.562 3.705 ( 4.087 -4.087 15.011) 16.085 4.881 ( -11.133 11.133 -0.356) 15.748 5.030 ( 1.538 -1.538 -5.649) 6.053 5.629 ( -2.599 2.599 10.966) 11.565 5.702 ( 7.056 -7.056 -0.672) 10.001 6.230 ( -18.246 18.246 21.155) 33.368 7.015 ( 15.721 -15.721 -17.236) 28.131 7.764 ( -1.655 1.655 -8.589) 8.902 7.845 ( 1.732 -1.732 0.471) 2.495 8.123 ( -0.638 0.638 3.057) 3.188 8.199 ( 4.425 -4.425 5.450) 8.298 8.518 ( -0.706 0.706 4.578) 4.686 9.302 ( -7.209 7.209 -4.941) 11.329 9.425 ( 2.969 -2.969 -4.128) 5.888 9.567 ( -2.475 2.475 -9.184) 9.828 9.628 ( -0.104 0.104 -6.147) 6.149 10.909 ( 0.232 -0.232 3.242) 3.259 10.975 ( 2.839 -2.839 7.754) 8.732 11.919 ( -1.127 1.127 10.599) 10.718 11.997 ( 4.309 -4.309 11.660) 13.157 13.041 ( -0.364 0.364 4.637) 4.665 13.363 ( -4.322 4.322 3.569) 7.078 13.449 ( 2.531 -2.531 -0.017) 3.579 13.968 ( -1.226 1.226 3.030) 3.491 14.055 ( 7.067 -7.067 -1.202) 10.067 15.306 ( -3.280 3.280 0.815) 4.709 16.154 ( -2.872 2.872 0.078) 4.062 16.158 ( -1.642 1.642 -1.977) 3.050 16.392 ( 0.637 -0.637 -6.418) 6.481 16.401 ( -0.349 0.349 -3.041) 3.081 17.308 ( 1.402 -1.402 5.637) 5.976 17.767 ( 0.461 -0.461 3.776) 3.832 20.132 ( -0.691 0.691 -1.886) 2.124 20.238 ( -0.114 0.114 -2.327) 2.333 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 4.745 -4.745 0.852) 6.765 1.382 ( 8.075 -8.075 14.106) 18.149 1.900 ( -2.773 2.773 -0.085) 3.922 1.961 ( -1.003 1.003 4.943) 5.143 2.241 ( 0.052 -0.052 -2.019) 2.021 2.613 ( -1.876 1.876 -6.218) 6.760 3.548 ( 3.560 -3.560 -0.754) 5.091 3.675 ( 2.367 -2.367 6.134) 6.988 3.721 ( 8.613 -8.613 13.301) 18.036 4.820 ( 5.090 -5.090 -14.559) 16.241 5.000 ( 1.174 -1.174 -4.813) 5.091 5.518 ( 2.062 -2.062 -7.499) 8.046 5.790 ( 1.234 -1.234 11.857) 11.985 5.994 ( 26.178 -26.178 -17.333) 40.878 7.227 ( -20.316 20.316 16.541) 33.153 7.765 ( -4.753 4.753 -4.601) 8.145 7.883 ( -2.150 2.150 4.820) 5.699 8.154 ( 3.862 -3.862 3.480) 6.476 8.170 ( 0.021 -0.021 4.094) 4.094 8.480 ( 5.124 -5.124 -1.922) 7.497 9.329 ( -0.089 0.089 -6.327) 6.328 9.426 ( -4.965 4.965 1.336) 7.148 9.593 ( -6.702 6.702 -4.722) 10.589 9.638 ( -5.422 5.422 -3.104) 8.272 10.904 ( 2.488 -2.488 1.291) 3.747 10.957 ( 5.225 -5.225 5.380) 9.141 11.898 ( 11.013 -11.013 2.072) 15.712 11.928 ( 7.554 -7.554 4.302) 11.516 13.017 ( 4.240 -4.240 -0.698) 6.036 13.271 ( 5.787 -5.787 -9.248) 12.349 13.455 ( 2.286 -2.286 3.865) 5.039 13.968 ( -1.726 1.726 0.494) 2.491 14.127 ( -3.409 3.409 10.367) 11.433 15.267 ( 3.817 -3.817 -6.043) 8.103 16.118 ( 0.475 -0.475 -4.999) 5.044 16.160 ( 1.426 -1.426 -2.320) 3.074 16.396 ( -5.137 5.137 -1.787) 7.481 16.457 ( -3.781 3.781 2.110) 5.749 17.288 ( 4.164 -4.164 2.203) 6.288 17.752 ( 3.285 -3.285 1.151) 4.786 20.135 ( -1.258 1.258 -1.340) 2.228 20.251 ( -2.061 2.061 -0.131) 2.918 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 6.250 -6.250 -2.463) 9.175 1.314 ( 10.853 -10.853 12.014) 19.492 2.004 ( -5.287 5.287 1.505) 7.627 2.071 ( -2.407 2.407 4.616) 5.735 2.196 ( 1.784 -1.784 -0.887) 2.675 2.571 ( -1.093 1.093 -7.056) 7.224 3.405 ( 6.550 -6.550 -3.472) 9.893 3.615 ( 12.515 -12.515 10.605) 20.633 3.713 ( 0.517 -0.517 5.783) 5.829 4.510 ( 6.729 -6.729 -14.246) 17.132 4.649 ( 15.145 -15.145 -20.569) 29.696 5.164 ( 29.053 -29.053 -6.438) 41.588 5.518 ( -4.765 4.765 -5.324) 8.588 5.838 ( 3.580 -3.580 6.828) 8.500 7.785 ( -13.039 13.039 4.417) 18.962 7.836 ( -2.966 2.966 -0.681) 4.250 8.002 ( -1.115 1.115 8.957) 9.095 8.164 ( -4.295 4.295 3.216) 6.873 8.210 ( 1.575 -1.575 0.518) 2.286 8.296 ( 4.825 -4.825 -1.946) 7.095 9.297 ( -3.480 3.480 -5.981) 7.746 9.552 ( -2.970 2.970 4.972) 6.509 9.764 ( -10.556 10.556 -0.298) 14.932 9.775 ( -7.335 7.335 -0.435) 10.382 10.831 ( 4.154 -4.154 -0.219) 5.879 10.869 ( 6.369 -6.369 3.087) 9.522 11.568 ( 15.214 -15.214 -5.199) 22.135 11.698 ( 13.649 -13.649 -0.390) 19.307 12.852 ( 5.742 -5.742 -6.713) 10.536 13.020 ( 7.135 -7.135 -8.068) 12.919 13.341 ( 12.472 -12.472 8.564) 19.607 14.120 ( -8.655 8.655 0.796) 12.266 14.308 ( -3.083 3.083 7.468) 8.647 15.023 ( 8.314 -8.314 -10.347) 15.662 16.062 ( 0.169 -0.169 -2.946) 2.956 16.087 ( 1.868 -1.868 -2.294) 3.499 16.525 ( -6.002 6.002 0.217) 8.491 16.578 ( -4.070 4.070 2.329) 6.209 17.183 ( 5.583 -5.583 -0.185) 7.897 17.647 ( 5.683 -5.683 -1.129) 8.117 20.166 ( -2.142 2.142 -0.129) 3.031 20.310 ( -2.481 2.481 0.614) 3.562 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 8.504 -8.504 -4.159) 12.725 1.154 ( 13.643 -13.643 8.568) 21.111 1.986 ( 8.481 -8.481 -6.347) 13.570 2.163 ( -6.688 6.688 1.542) 9.583 2.276 ( -2.830 2.830 8.707) 9.583 2.506 ( -0.713 0.713 -7.400) 7.469 3.189 ( 7.944 -7.944 -3.865) 11.880 3.401 ( 14.630 -14.630 7.168) 21.896 3.774 ( -0.495 0.495 4.444) 4.499 3.945 ( 20.951 -20.951 -21.376) 36.535 4.214 ( 6.851 -6.851 -9.171) 13.341 4.557 ( 21.653 -21.653 0.951) 30.637 5.582 ( -4.190 4.190 -2.795) 6.552 5.805 ( 3.627 -3.627 2.709) 5.800 7.824 ( 4.041 -4.041 -0.501) 5.736 7.853 ( 1.937 -1.937 1.485) 3.116 8.007 ( 7.746 -7.746 -5.252) 12.149 8.236 ( -9.740 9.740 0.865) 13.802 8.349 ( -3.374 3.374 2.409) 5.345 8.394 ( -8.062 8.062 6.159) 12.959 9.357 ( -6.659 6.659 -3.603) 10.083 9.684 ( -3.284 3.284 5.543) 7.231 9.933 ( -5.823 5.823 0.804) 8.274 10.049 ( -12.736 12.736 1.723) 18.094 10.726 ( 4.171 -4.171 -0.588) 5.928 10.753 ( 5.619 -5.619 1.573) 8.101 11.124 ( 16.366 -16.366 -7.237) 24.250 11.330 ( 16.699 -16.699 -1.610) 23.671 12.636 ( 5.480 -5.480 -6.809) 10.316 12.770 ( 7.894 -7.894 -4.759) 12.136 13.108 ( 15.917 -15.917 7.902) 23.857 14.319 ( -7.358 7.358 0.614) 10.424 14.435 ( -2.625 2.625 3.326) 4.984 14.700 ( 9.209 -9.209 -8.458) 15.528 16.036 ( 0.666 -0.666 -1.336) 1.635 16.042 ( -0.112 0.112 -0.775) 0.791 16.654 ( -4.658 4.658 0.434) 6.601 16.685 ( -3.321 3.321 1.293) 4.871 17.045 ( 5.614 -5.614 -0.811) 7.981 17.485 ( 6.452 -6.452 -1.717) 9.285 20.222 ( -2.359 2.359 0.399) 3.360 20.368 ( -1.893 1.893 0.430) 2.711 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 11.288 -11.288 0.000) 15.964 0.865 ( 16.505 -16.505 0.000) 23.342 1.566 ( 23.875 -23.875 0.000) 33.764 2.328 ( -6.509 6.509 0.000) 9.205 2.423 ( -2.934 2.934 0.000) 4.149 2.459 ( -1.232 1.232 0.000) 1.742 2.989 ( 6.729 -6.729 0.000) 9.516 3.126 ( 12.433 -12.433 0.000) 17.582 3.385 ( 14.946 -14.946 0.000) 21.137 3.821 ( -0.879 0.879 0.000) 1.243 4.007 ( 6.018 -6.018 0.000) 8.510 4.156 ( 13.812 -13.812 0.000) 19.533 5.640 ( -2.316 2.316 0.000) 3.275 5.747 ( 2.606 -2.606 0.000) 3.685 7.728 ( 3.282 -3.282 0.000) 4.641 7.793 ( 4.290 -4.290 0.000) 6.067 7.804 ( 6.180 -6.180 0.000) 8.740 8.418 ( -5.603 5.603 0.000) 7.924 8.442 ( -3.234 3.234 0.000) 4.573 8.597 ( -6.237 6.237 0.000) 8.820 9.526 ( -9.965 9.965 0.000) 14.092 9.819 ( -4.900 4.900 0.000) 6.930 10.048 ( -3.499 3.499 0.000) 4.948 10.346 ( -11.538 11.538 0.000) 16.317 10.639 ( 3.439 -3.439 0.000) 4.863 10.659 ( 3.304 -3.304 0.000) 4.673 10.702 ( 14.600 -14.600 0.000) 20.647 10.921 ( 17.709 -17.709 0.000) 25.045 12.481 ( 3.898 -3.898 0.000) 5.513 12.568 ( 6.854 -6.854 0.000) 9.693 12.796 ( 14.985 -14.985 0.000) 21.192 14.453 ( 7.423 -7.423 0.000) 10.498 14.460 ( -4.587 4.587 0.000) 6.487 14.507 ( -2.085 2.085 0.000) 2.948 16.025 ( -0.247 0.247 0.000) 0.349 16.040 ( -0.005 0.005 0.000) 0.007 16.744 ( -2.922 2.922 0.000) 4.132 16.757 ( -2.257 2.257 0.000) 3.191 16.921 ( 4.526 -4.526 0.000) 6.400 17.335 ( 5.256 -5.256 0.000) 7.432 20.274 ( -1.812 1.812 0.000) 2.562 20.405 ( -1.110 1.110 0.000) 1.570 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 -0.000 16.675) 16.675 1.093 ( 0.000 -0.000 16.675) 16.675 1.985 ( 0.000 -0.000 26.792) 26.792 2.254 ( -0.000 0.000 -8.532) 8.532 2.254 ( -0.000 0.000 -8.532) 8.532 2.322 ( -0.000 0.000 -3.952) 3.952 3.321 ( 0.000 -0.000 15.277) 15.277 3.321 ( 0.000 -0.000 15.277) 15.277 3.586 ( 0.000 -0.000 26.936) 26.936 4.010 ( 0.000 -0.000 7.073) 7.073 4.262 ( 0.000 -0.000 20.060) 20.060 4.262 ( 0.000 -0.000 20.060) 20.060 5.515 ( -0.000 0.000 -7.282) 7.282 5.844 ( 0.000 -0.000 4.706) 4.706 7.740 ( 0.000 -0.000 3.601) 3.601 7.938 ( 0.000 -0.000 7.370) 7.370 7.938 ( 0.000 -0.000 7.370) 7.370 8.322 ( -0.000 0.000 -7.703) 7.703 8.322 ( -0.000 0.000 -7.703) 7.703 8.532 ( -0.000 0.000 -7.250) 7.250 9.096 ( -0.000 0.000 -18.725) 18.725 9.981 ( -0.000 0.000 -6.392) 6.392 9.981 ( -0.000 0.000 -6.392) 6.392 10.088 ( -0.000 0.000 -21.812) 21.812 10.702 ( 0.000 -0.000 6.263) 6.263 10.702 ( 0.000 -0.000 6.263) 6.263 10.832 ( 0.000 -0.000 26.537) 26.537 11.410 ( 0.000 -0.000 28.725) 28.725 12.908 ( 0.000 -0.000 20.755) 20.755 12.908 ( 0.000 -0.000 20.755) 20.755 12.967 ( 0.000 -0.000 17.827) 17.827 14.339 ( -0.000 0.000 -9.551) 9.551 14.406 ( 0.000 -0.000 5.293) 5.293 14.499 ( -0.000 0.000 -1.711) 1.711 16.003 ( -0.000 0.000 -1.301) 1.301 16.003 ( -0.000 0.000 -1.301) 1.301 16.667 ( -0.000 0.000 -6.856) 6.856 16.667 ( -0.000 0.000 -6.856) 6.856 17.053 ( 0.000 -0.000 10.024) 10.024 17.440 ( 0.000 -0.000 9.078) 9.078 20.231 ( -0.000 0.000 -3.581) 3.581 20.370 ( -0.000 0.000 -3.141) 3.141 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.440 -0.440 12.940) 12.955 1.289 ( -1.399 1.399 15.078) 15.208 2.089 ( 2.703 -2.703 0.493) 3.855 2.130 ( 2.114 -2.114 -8.145) 8.676 2.255 ( 1.715 -1.715 2.584) 3.544 2.355 ( -6.254 6.254 0.737) 8.875 3.490 ( -0.717 0.717 11.735) 11.779 3.504 ( -1.617 1.617 15.477) 15.645 4.006 ( 6.663 -6.663 9.412) 13.318 4.014 ( -6.885 6.885 25.851) 27.624 4.628 ( -6.926 6.926 24.324) 26.222 4.631 ( -8.620 8.620 29.018) 31.474 5.435 ( -1.113 1.113 -8.404) 8.550 5.891 ( 0.285 -0.285 3.939) 3.960 7.820 ( -2.431 2.431 3.954) 5.240 7.907 ( 3.365 -3.365 -9.540) 10.660 7.955 ( -0.938 0.938 -9.112) 9.208 8.260 ( 3.007 -3.007 3.185) 5.313 8.292 ( -0.126 0.126 6.247) 6.250 8.419 ( 2.580 -2.580 -4.735) 5.978 8.940 ( -3.993 3.993 -16.286) 17.237 9.789 ( 2.653 -2.653 -21.968) 22.286 9.842 ( 4.355 -4.355 -7.073) 9.379 9.875 ( 1.827 -1.827 -8.150) 8.550 10.791 ( -0.668 0.668 7.382) 7.442 10.823 ( -3.021 3.021 7.809) 8.901 11.235 ( -6.544 6.544 26.526) 28.094 11.757 ( -1.543 1.543 27.604) 27.690 12.982 ( 7.718 -7.718 18.634) 21.595 13.187 ( -1.867 1.867 22.949) 23.100 13.242 ( -1.122 1.122 16.704) 16.779 14.195 ( 1.842 -1.842 -11.847) 12.130 14.459 ( 2.355 -2.355 -0.718) 3.407 14.600 ( -10.026 10.026 5.972) 15.384 15.998 ( -0.944 0.944 -1.306) 1.868 16.002 ( -1.272 1.272 -1.137) 2.128 16.565 ( 0.859 -0.859 -8.872) 8.955 16.570 ( 0.505 -0.505 -8.990) 9.018 17.187 ( -0.698 0.698 11.465) 11.508 17.573 ( -1.998 1.998 9.388) 9.804 20.179 ( 0.565 -0.565 -4.020) 4.099 20.322 ( 0.402 -0.402 -4.364) 4.401 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.615 -1.615 9.900) 10.160 1.490 ( -0.603 0.603 15.213) 15.237 1.984 ( 2.761 -2.761 -6.937) 7.961 2.024 ( 1.584 -1.584 -2.201) 3.140 2.236 ( 1.632 -1.632 1.890) 2.983 2.476 ( -3.869 3.869 -1.052) 5.572 3.606 ( 0.070 -0.070 6.813) 6.813 3.748 ( -3.123 3.123 16.370) 16.955 3.958 ( 7.504 -7.504 11.166) 15.404 4.396 ( -5.842 5.842 15.771) 17.804 5.008 ( -2.755 2.755 13.293) 13.852 5.307 ( -16.850 16.850 33.583) 41.178 5.429 ( -4.790 4.790 2.349) 7.170 5.910 ( 1.579 -1.579 2.068) 3.043 7.590 ( 7.388 -7.388 -21.711) 24.094 7.744 ( 0.583 -0.583 -16.696) 16.716 7.997 ( -4.811 4.811 3.375) 7.595 8.143 ( 8.388 -8.388 -0.092) 11.862 8.391 ( 2.778 -2.778 8.281) 9.165 8.432 ( -1.444 1.444 11.825) 12.000 8.909 ( -7.776 7.776 -12.442) 16.605 9.498 ( 0.343 -0.343 -20.828) 20.834 9.653 ( 5.132 -5.132 -6.810) 9.953 9.718 ( 2.744 -2.744 -9.574) 10.330 10.891 ( -0.670 0.670 6.826) 6.892 10.993 ( -2.806 2.806 8.870) 9.717 11.688 ( -6.800 6.800 24.110) 25.957 12.084 ( -0.187 0.187 24.360) 24.362 13.027 ( 4.255 -4.255 13.468) 14.751 13.378 ( 2.643 -2.643 10.764) 11.394 13.478 ( -0.766 0.766 19.204) 19.234 14.003 ( 2.120 -2.120 -10.876) 11.282 14.368 ( 5.283 -5.283 -0.061) 7.472 14.931 ( -11.691 11.691 5.319) 17.368 16.021 ( -2.160 2.160 -0.672) 3.128 16.036 ( -2.641 2.641 -1.040) 3.877 16.434 ( 1.001 -1.001 -9.467) 9.573 16.441 ( 0.821 -0.821 -10.479) 10.543 17.334 ( -0.159 0.159 11.684) 11.687 17.724 ( -1.995 1.995 7.865) 8.356 20.122 ( 0.327 -0.327 -3.710) 3.739 20.255 ( 0.515 -0.515 -5.072) 5.123 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 3.653 -3.653 7.095) 8.776 1.652 ( 2.260 -2.260 15.559) 15.884 1.864 ( 1.210 -1.210 -5.000) 5.285 1.980 ( 0.963 -0.963 0.243) 1.384 2.226 ( 0.619 -0.619 0.722) 1.135 2.513 ( -2.170 2.170 -4.145) 5.157 3.644 ( 1.357 -1.357 3.077) 3.627 3.920 ( 7.326 -7.326 11.505) 15.483 3.988 ( 0.200 -0.200 17.950) 17.953 4.673 ( -6.624 6.624 8.363) 12.558 4.991 ( 2.556 -2.556 -9.136) 9.825 5.723 ( -4.739 4.739 19.903) 21.001 5.828 ( 5.567 -5.567 -3.725) 8.710 6.075 ( -17.910 17.910 25.767) 36.131 7.118 ( 11.067 -11.067 -20.388) 25.703 7.564 ( -2.940 2.940 -16.951) 17.453 7.956 ( 7.019 -7.019 1.119) 9.989 8.132 ( -2.485 2.485 4.333) 5.579 8.408 ( 5.487 -5.487 10.111) 12.745 8.586 ( -0.515 0.515 9.250) 9.279 9.006 ( -10.498 10.498 -7.661) 16.707 9.325 ( -3.995 3.995 -16.112) 17.074 9.456 ( 4.150 -4.150 -8.477) 10.311 9.554 ( 1.234 -1.234 -9.247) 9.411 10.966 ( 0.313 -0.313 5.061) 5.081 11.126 ( 0.506 -0.506 8.755) 8.784 12.056 ( -2.149 2.149 19.474) 19.710 12.286 ( 4.901 -4.901 18.431) 19.691 13.102 ( -0.427 0.427 7.749) 7.773 13.387 ( 3.473 -3.473 4.009) 6.340 13.518 ( 5.142 -5.142 -4.608) 8.609 13.989 ( -2.529 2.529 8.999) 9.684 14.220 ( 7.380 -7.380 0.520) 10.450 15.200 ( -7.206 7.206 1.718) 10.335 16.076 ( -2.389 2.389 -3.826) 5.104 16.079 ( -3.159 3.159 -0.217) 4.472 16.307 ( 0.171 -0.171 -9.832) 9.835 16.336 ( -1.027 1.027 -5.353) 5.547 17.440 ( 2.099 -2.099 9.621) 10.068 17.827 ( -0.172 0.172 5.275) 5.280 20.087 ( -0.626 0.626 -2.881) 3.014 20.195 ( -0.319 0.319 -4.197) 4.222 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 6.174 -6.174 3.355) 9.353 1.724 ( 6.194 -6.194 13.345) 15.963 1.832 ( -1.989 1.989 -1.938) 3.416 2.001 ( -0.877 0.877 3.892) 4.085 2.220 ( 0.191 -0.191 -0.387) 0.472 2.492 ( -1.556 1.556 -6.500) 6.862 3.621 ( 2.661 -2.661 0.866) 3.862 3.880 ( 6.881 -6.881 9.935) 13.907 4.122 ( 6.974 -6.974 19.170) 21.559 4.774 ( 4.580 -4.580 -12.853) 14.393 4.884 ( -5.482 5.482 1.533) 7.903 5.545 ( 9.199 -9.199 -13.801) 18.966 5.971 ( 1.304 -1.304 14.588) 14.704 6.340 ( 14.310 -14.310 -6.337) 21.207 6.979 ( -13.842 13.842 9.599) 21.802 7.532 ( -8.084 8.084 -10.029) 15.208 7.899 ( 0.160 -0.160 4.420) 4.426 8.210 ( -0.713 0.713 3.495) 3.638 8.361 ( 7.553 -7.553 7.579) 13.097 8.607 ( 5.577 -5.577 3.018) 8.444 9.210 ( -12.267 12.267 -2.863) 17.582 9.266 ( 0.682 -0.682 -8.264) 8.320 9.333 ( -6.919 6.919 -10.009) 13.997 9.488 ( -3.061 3.061 -5.306) 6.848 10.984 ( 2.132 -2.132 2.798) 4.113 11.158 ( 4.641 -4.641 6.932) 9.547 12.180 ( 6.686 -6.686 10.502) 14.131 12.247 ( 12.640 -12.640 9.346) 20.171 13.161 ( 5.604 -5.604 4.745) 9.238 13.299 ( 5.175 -5.175 -8.761) 11.416 13.392 ( -6.121 6.121 -0.976) 8.711 14.070 ( 6.759 -6.759 2.838) 9.971 14.180 ( -2.446 2.446 10.761) 11.303 15.263 ( 0.804 -0.804 -4.064) 4.220 16.046 ( -0.944 0.944 -6.106) 6.251 16.143 ( -1.471 1.471 -0.977) 2.298 16.244 ( -3.886 3.886 -5.230) 7.586 16.377 ( -4.211 4.211 0.211) 5.958 17.442 ( 5.202 -5.202 5.114) 8.960 17.848 ( 2.497 -2.497 2.892) 4.565 20.080 ( -1.399 1.399 -2.267) 3.008 20.191 ( -2.252 2.252 -1.542) 3.538 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 7.508 -7.508 0.515) 10.630 1.675 ( 8.951 -8.951 8.469) 15.231 1.899 ( -4.433 4.433 -0.017) 6.270 2.080 ( -1.126 1.126 2.856) 3.270 2.216 ( -0.089 0.089 1.761) 1.765 2.448 ( -1.617 1.617 -6.895) 7.265 3.531 ( 5.576 -5.576 -0.510) 7.902 3.839 ( 4.524 -4.524 6.196) 8.906 4.098 ( 13.381 -13.381 16.811) 25.312 4.518 ( 5.943 -5.943 -9.342) 12.566 4.759 ( 12.468 -12.468 -14.999) 23.149 5.326 ( -3.929 3.929 -5.090) 7.535 5.772 ( 25.804 -25.804 -3.469) 36.656 6.006 ( 4.777 -4.777 5.475) 8.696 7.469 ( -17.466 17.466 4.597) 25.124 7.674 ( -9.175 9.175 -2.471) 13.209 8.032 ( -5.580 5.580 5.636) 9.697 8.235 ( 8.166 -8.166 2.563) 11.829 8.256 ( -0.323 0.323 2.722) 2.760 8.429 ( 9.231 -9.231 -1.949) 13.199 9.186 ( -1.063 1.063 -4.362) 4.614 9.472 ( -9.439 9.439 2.516) 13.584 9.478 ( -11.573 11.573 -3.756) 16.792 9.555 ( -7.054 7.054 -3.570) 10.596 10.932 ( 4.027 -4.027 0.823) 5.755 11.078 ( 7.361 -7.361 3.650) 11.032 11.943 ( 18.054 -18.054 1.349) 25.569 12.018 ( 12.824 -12.824 2.504) 18.308 12.979 ( 9.319 -9.319 -1.600) 13.275 13.101 ( 5.772 -5.772 -4.335) 9.243 13.566 ( -3.031 3.031 3.717) 5.673 14.003 ( 0.396 -0.396 2.191) 2.261 14.323 ( -2.012 2.012 5.143) 5.877 15.100 ( 6.979 -6.979 -6.194) 11.653 16.015 ( -1.070 1.070 -2.885) 3.258 16.109 ( 1.778 -1.778 -1.489) 2.922 16.363 ( -7.504 7.504 -0.776) 10.640 16.493 ( -4.823 4.823 0.857) 6.874 17.335 ( 6.779 -6.779 1.334) 9.680 17.777 ( 5.359 -5.359 0.722) 7.613 20.106 ( -2.375 2.375 -0.849) 3.464 20.248 ( -3.114 3.114 -0.102) 4.405 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 8.377 -8.377 0.000) 11.846 1.496 ( 11.252 -11.252 0.000) 15.913 2.022 ( -6.039 6.039 0.000) 8.540 2.072 ( 2.459 -2.459 0.000) 3.478 2.282 ( -2.637 2.637 0.000) 3.729 2.425 ( -0.831 0.831 0.000) 1.175 3.362 ( 8.278 -8.278 0.000) 11.707 3.811 ( 1.289 -1.289 0.000) 1.823 3.856 ( 17.331 -17.331 0.000) 24.510 4.253 ( 18.501 -18.501 0.000) 26.164 4.314 ( 6.712 -6.712 0.000) 9.493 5.134 ( 27.097 -27.097 0.000) 38.321 5.444 ( -6.202 6.202 0.000) 8.771 5.920 ( 4.801 -4.801 0.000) 6.790 7.827 ( -9.114 9.114 0.000) 12.889 7.832 ( -4.656 4.656 0.000) 6.585 8.092 ( 1.914 -1.914 0.000) 2.707 8.184 ( 9.804 -9.804 0.000) 13.865 8.238 ( -8.285 8.285 0.000) 11.717 8.300 ( -1.843 1.843 0.000) 2.607 9.218 ( -3.746 3.746 0.000) 5.297 9.624 ( -4.084 4.084 0.000) 5.775 9.751 ( -13.275 13.275 0.000) 18.773 9.754 ( -9.663 9.663 0.000) 13.665 10.830 ( 4.891 -4.891 0.000) 6.916 10.921 ( 7.623 -7.623 0.000) 10.781 11.509 ( 19.222 -19.222 0.000) 27.185 11.696 ( 15.605 -15.605 0.000) 22.069 12.759 ( 8.174 -8.174 0.000) 11.559 12.924 ( 7.479 -7.479 0.000) 10.577 13.486 ( 11.399 -11.399 0.000) 16.121 14.131 ( -8.608 8.608 0.000) 12.174 14.399 ( -2.275 2.275 0.000) 3.217 14.864 ( 9.348 -9.348 0.000) 13.221 16.024 ( -0.837 0.837 0.000) 1.183 16.056 ( 1.753 -1.753 0.000) 2.479 16.526 ( -6.599 6.599 0.000) 9.333 16.604 ( -4.286 4.286 0.000) 6.061 17.184 ( 6.631 -6.631 0.000) 9.378 17.634 ( 6.926 -6.926 0.000) 9.794 20.163 ( -2.774 2.774 0.000) 3.923 20.317 ( -2.733 2.733 0.000) 3.866 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 -0.000 10.750) 10.750 1.403 ( 0.000 -0.000 10.750) 10.750 2.061 ( -0.000 0.000 -7.909) 7.909 2.061 ( -0.000 0.000 -7.909) 7.909 2.291 ( 0.000 -0.000 1.455) 1.455 2.382 ( 0.000 -0.000 9.752) 9.752 3.605 ( 0.000 -0.000 9.133) 9.133 3.605 ( 0.000 -0.000 9.133) 9.133 4.209 ( 0.000 -0.000 10.164) 10.164 4.343 ( 0.000 -0.000 36.174) 36.174 4.864 ( 0.000 -0.000 31.403) 31.403 4.864 ( 0.000 -0.000 31.403) 31.403 5.313 ( -0.000 0.000 -10.204) 10.204 5.927 ( 0.000 -0.000 2.038) 2.038 7.773 ( -0.000 0.000 -20.395) 20.395 7.773 ( -0.000 0.000 -20.395) 20.395 7.842 ( 0.000 -0.000 5.308) 5.308 8.376 ( -0.000 0.000 -5.558) 5.558 8.410 ( 0.000 -0.000 13.862) 13.862 8.410 ( 0.000 -0.000 13.862) 13.862 8.711 ( -0.000 0.000 -14.925) 14.925 9.532 ( -0.000 0.000 -25.810) 25.810 9.792 ( -0.000 0.000 -10.031) 10.031 9.792 ( -0.000 0.000 -10.031) 10.031 10.873 ( 0.000 -0.000 7.880) 7.880 10.873 ( 0.000 -0.000 7.880) 7.880 11.503 ( 0.000 -0.000 30.911) 30.911 12.061 ( 0.000 -0.000 27.781) 27.781 13.275 ( 0.000 -0.000 6.587) 6.587 13.449 ( 0.000 -0.000 25.440) 25.440 13.449 ( 0.000 -0.000 25.440) 25.440 14.067 ( -0.000 0.000 -14.114) 14.114 14.496 ( 0.000 -0.000 2.239) 2.239 14.535 ( 0.000 -0.000 5.541) 5.541 15.969 ( -0.000 0.000 -1.651) 1.651 15.969 ( -0.000 0.000 -1.651) 1.651 16.459 ( -0.000 0.000 -10.957) 10.957 16.459 ( -0.000 0.000 -10.957) 10.957 17.321 ( 0.000 -0.000 12.992) 12.992 17.660 ( 0.000 -0.000 9.392) 9.392 20.137 ( -0.000 0.000 -4.350) 4.350 20.269 ( -0.000 0.000 -5.582) 5.582 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.838 -0.838 8.629) 8.710 1.561 ( -3.617 3.617 9.017) 10.367 1.955 ( 1.664 -1.664 -6.919) 7.308 1.992 ( -1.010 1.010 -5.490) 5.673 2.305 ( 1.420 -1.420 3.440) 3.983 2.455 ( 0.406 -0.406 3.608) 3.654 3.687 ( 0.482 -0.482 5.820) 5.859 3.755 ( -5.158 5.158 6.755) 9.942 4.261 ( 5.800 -5.800 12.332) 14.811 4.693 ( 4.033 -4.033 31.801) 32.308 5.103 ( 3.308 -3.308 -1.105) 4.807 5.376 ( -10.427 10.427 33.678) 36.765 5.392 ( -8.256 8.256 21.837) 24.762 5.936 ( 0.215 -0.215 -0.735) 0.796 7.455 ( 4.076 -4.076 -25.470) 26.114 7.505 ( -0.168 0.168 -24.974) 24.975 7.953 ( -3.603 3.603 6.063) 7.920 8.280 ( 4.137 -4.137 -1.571) 6.058 8.540 ( -0.125 0.125 1.783) 1.792 8.572 ( 1.364 -1.364 15.001) 15.124 8.650 ( -4.666 4.666 1.038) 6.680 9.232 ( -0.046 0.046 -24.769) 24.769 9.638 ( 2.497 -2.497 -11.198) 11.741 9.647 ( 1.648 -1.648 -11.710) 11.940 10.962 ( -0.185 0.185 6.786) 6.791 11.002 ( -3.410 3.410 7.035) 8.529 11.892 ( -2.729 2.729 29.424) 29.675 12.375 ( 0.129 -0.129 25.952) 25.953 13.250 ( 3.974 -3.974 0.362) 5.632 13.647 ( 6.520 -6.520 20.252) 22.253 13.711 ( 2.548 -2.548 15.414) 15.830 13.904 ( -1.010 1.010 -7.485) 7.620 14.493 ( 3.669 -3.669 3.687) 6.366 14.730 ( -10.107 10.107 5.028) 15.152 15.966 ( -1.581 1.581 -2.274) 3.189 15.967 ( -1.585 1.585 -1.518) 2.707 16.323 ( 0.383 -0.383 -11.706) 11.719 16.327 ( 0.107 -0.107 -11.007) 11.008 17.476 ( -0.133 0.133 13.101) 13.102 17.774 ( -1.214 1.214 7.264) 7.464 20.085 ( 0.259 -0.259 -3.800) 3.817 20.198 ( 0.182 -0.182 -6.069) 6.074 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 2.289 -2.289 7.078) 7.783 1.753 ( -4.313 4.313 7.657) 9.790 1.836 ( 1.884 -1.884 -5.905) 6.478 1.974 ( -0.925 0.925 -2.132) 2.501 2.300 ( 2.708 -2.708 3.891) 5.459 2.458 ( 0.383 -0.383 -1.041) 1.174 3.714 ( 1.523 -1.523 2.940) 3.645 3.987 ( -8.799 8.799 4.999) 13.410 4.248 ( 8.061 -8.061 13.268) 17.493 4.910 ( 6.141 -6.141 27.094) 28.452 4.939 ( 3.052 -3.052 -11.133) 11.940 5.863 ( 2.912 -2.912 -7.047) 8.162 5.872 ( -5.715 5.715 27.490) 28.654 6.019 ( -12.942 12.942 26.913) 32.547 7.050 ( 5.145 -5.145 -23.553) 24.652 7.248 ( -3.478 3.478 -24.644) 25.130 8.114 ( -3.609 3.609 5.525) 7.521 8.156 ( 7.422 -7.422 3.014) 10.921 8.575 ( -7.108 7.108 -5.267) 11.349 8.660 ( 4.900 -4.900 11.501) 13.427 8.821 ( -1.889 1.889 10.395) 10.732 9.021 ( -4.168 4.168 -17.705) 18.660 9.432 ( 3.547 -3.547 -11.859) 12.877 9.464 ( 1.572 -1.572 -12.377) 12.575 11.030 ( 0.173 -0.173 4.699) 4.705 11.166 ( -3.857 3.857 5.607) 7.822 12.265 ( -1.715 1.715 24.775) 24.894 12.617 ( 3.545 -3.545 21.802) 22.371 13.144 ( 1.582 -1.582 -5.544) 5.978 13.540 ( 5.300 -5.300 -13.763) 15.672 13.643 ( 9.920 -9.920 12.824) 19.007 14.076 ( -2.152 2.152 15.505) 15.801 14.404 ( 6.946 -6.946 2.680) 10.182 15.022 ( -10.066 10.066 2.433) 14.442 15.972 ( -2.012 2.012 -5.037) 5.785 16.010 ( -2.878 2.878 -0.347) 4.084 16.187 ( -0.007 0.007 -10.249) 10.249 16.237 ( -1.692 1.692 -5.968) 6.429 17.605 ( 1.580 -1.580 10.818) 11.046 17.867 ( -1.089 1.089 3.885) 4.179 20.046 ( -0.118 0.118 -2.486) 2.492 20.132 ( -0.374 0.374 -4.998) 5.026 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 5.825 -5.825 3.521) 8.958 1.769 ( -1.111 1.111 -2.807) 3.216 1.913 ( -1.125 1.125 6.642) 6.830 1.978 ( -1.547 1.547 -0.658) 2.284 2.273 ( 2.806 -2.806 2.671) 4.784 2.419 ( 0.571 -0.571 -3.459) 3.552 3.690 ( 2.375 -2.375 0.996) 3.503 4.186 ( 9.207 -9.207 9.721) 16.249 4.248 ( -8.394 8.394 4.391) 12.658 4.736 ( 3.548 -3.548 -9.837) 11.043 5.038 ( 7.441 -7.441 22.121) 24.497 5.573 ( 8.956 -8.956 -18.392) 22.332 6.184 ( 1.948 -1.948 15.773) 16.012 6.481 ( -1.739 1.739 8.168) 8.531 6.801 ( -4.954 4.954 -5.701) 9.032 7.174 ( -10.782 10.782 -13.797) 20.564 8.025 ( 6.578 -6.578 3.933) 10.100 8.215 ( -1.504 1.504 2.252) 3.097 8.620 ( 6.478 -6.478 5.427) 10.648 8.734 ( -4.477 4.477 1.850) 6.596 8.930 ( -3.339 3.339 1.790) 5.050 9.023 ( -7.088 7.088 -6.340) 11.861 9.232 ( 2.364 -2.364 -9.102) 9.697 9.353 ( -2.954 2.954 -6.836) 8.011 11.054 ( 1.270 -1.270 2.181) 2.826 11.274 ( -0.328 0.328 3.507) 3.538 12.459 ( 5.607 -5.607 12.707) 14.978 12.653 ( 11.505 -11.505 11.764) 20.077 13.132 ( -7.207 7.207 -3.895) 10.910 13.290 ( 3.097 -3.097 -9.783) 10.718 13.488 ( 11.833 -11.833 3.984) 17.203 14.255 ( -1.075 1.075 8.446) 8.581 14.265 ( 7.134 -7.134 2.343) 10.358 15.200 ( -4.081 4.081 -1.002) 5.857 15.949 ( -1.688 1.688 -4.793) 5.355 16.074 ( -2.978 2.978 -0.144) 4.215 16.120 ( -2.121 2.121 -4.937) 5.777 16.275 ( -4.242 4.242 -0.782) 6.050 17.622 ( 4.981 -4.981 4.913) 8.588 17.911 ( 0.261 -0.261 1.810) 1.847 20.032 ( -0.679 0.679 -1.542) 1.817 20.119 ( -2.078 2.078 -1.890) 3.494 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 7.441 -7.441 0.000) 10.524 1.809 ( -3.179 3.179 0.000) 4.495 1.888 ( 5.287 -5.287 0.000) 7.477 2.055 ( -2.904 2.904 0.000) 4.107 2.241 ( 1.257 -1.257 0.000) 1.778 2.382 ( -0.124 0.124 0.000) 0.176 3.630 ( 3.370 -3.370 0.000) 4.767 4.036 ( 8.443 -8.443 0.000) 11.940 4.398 ( 0.620 -0.620 0.000) 0.877 4.581 ( 4.637 -4.637 0.000) 6.557 4.976 ( 13.219 -13.219 0.000) 18.695 5.240 ( 2.232 -2.232 0.000) 3.157 6.164 ( 5.483 -5.483 0.000) 7.754 6.259 ( 17.459 -17.459 0.000) 24.690 7.108 ( -16.238 16.238 0.000) 22.964 7.394 ( -12.818 12.818 0.000) 18.128 7.979 ( -0.710 0.710 0.000) 1.004 8.254 ( -0.950 0.950 0.000) 1.344 8.469 ( 9.418 -9.418 0.000) 13.319 8.645 ( 9.296 -9.296 0.000) 13.146 9.150 ( 0.355 -0.355 0.000) 0.501 9.177 ( -14.327 14.327 0.000) 20.261 9.190 ( -10.508 10.508 0.000) 14.861 9.420 ( -4.804 4.804 0.000) 6.794 11.019 ( 2.823 -2.823 0.000) 3.992 11.245 ( 4.633 -4.633 0.000) 6.552 12.317 ( 11.060 -11.060 0.000) 15.642 12.370 ( 17.161 -17.161 0.000) 24.269 13.177 ( 3.206 -3.206 0.000) 4.533 13.223 ( 11.911 -11.911 0.000) 16.845 13.362 ( -12.134 12.134 0.000) 17.160 14.129 ( 6.326 -6.326 0.000) 8.947 14.322 ( -0.998 0.998 0.000) 1.412 15.192 ( 3.309 -3.309 0.000) 4.680 15.962 ( -1.776 1.776 0.000) 2.512 16.123 ( -0.032 0.032 0.000) 0.045 16.187 ( -6.747 6.747 0.000) 9.542 16.382 ( -5.062 5.062 0.000) 7.159 17.506 ( 6.927 -6.927 0.000) 9.796 17.884 ( 3.110 -3.110 0.000) 4.398 20.050 ( -1.755 1.755 0.000) 2.481 20.173 ( -3.137 3.137 0.000) 4.436 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 0.000 -0.000 6.824) 6.824 1.602 ( 0.000 -0.000 6.824) 6.824 1.901 ( -0.000 0.000 -5.935) 5.935 1.901 ( -0.000 0.000 -5.935) 5.935 2.372 ( 0.000 -0.000 4.807) 4.807 2.501 ( 0.000 -0.000 1.491) 1.491 3.751 ( 0.000 -0.000 3.926) 3.926 3.751 ( 0.000 -0.000 3.926) 3.926 4.469 ( 0.000 -0.000 12.271) 12.271 5.053 ( -0.000 0.000 -12.215) 12.215 5.129 ( 0.000 -0.000 30.353) 30.353 5.642 ( 0.000 -0.000 35.262) 35.262 5.642 ( 0.000 -0.000 35.262) 35.262 5.909 ( -0.000 0.000 -4.489) 4.489 7.184 ( -0.000 0.000 -29.589) 29.589 7.184 ( -0.000 0.000 -29.589) 29.589 7.984 ( 0.000 -0.000 7.074) 7.074 8.320 ( 0.000 -0.000 1.700) 1.700 8.407 ( -0.000 0.000 -11.684) 11.684 8.777 ( 0.000 -0.000 16.889) 16.889 8.777 ( 0.000 -0.000 16.889) 16.889 8.948 ( -0.000 0.000 -23.893) 23.893 9.522 ( -0.000 0.000 -13.389) 13.389 9.522 ( -0.000 0.000 -13.389) 13.389 11.029 ( 0.000 -0.000 5.105) 5.105 11.029 ( 0.000 -0.000 5.105) 5.105 12.206 ( 0.000 -0.000 29.449) 29.449 12.675 ( 0.000 -0.000 25.525) 25.525 13.218 ( -0.000 0.000 -11.077) 11.077 13.693 ( -0.000 0.000 -18.413) 18.413 14.009 ( 0.000 -0.000 21.174) 21.174 14.009 ( 0.000 -0.000 21.174) 21.174 14.594 ( 0.000 -0.000 5.045) 5.045 14.642 ( 0.000 -0.000 3.370) 3.370 15.916 ( -0.000 0.000 -3.523) 3.523 15.916 ( -0.000 0.000 -3.523) 3.523 16.204 ( -0.000 0.000 -9.531) 9.531 16.204 ( -0.000 0.000 -9.531) 9.531 17.621 ( 0.000 -0.000 12.172) 12.172 17.830 ( 0.000 -0.000 4.472) 4.472 20.049 ( -0.000 0.000 -2.775) 2.775 20.130 ( -0.000 0.000 -5.851) 5.851 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.457 -0.457 5.470) 5.508 1.715 ( -3.649 3.649 4.344) 6.746 1.816 ( 1.902 -1.902 -5.031) 5.705 1.882 ( -3.198 3.198 -3.565) 5.758 2.406 ( 1.879 -1.879 4.415) 5.152 2.481 ( 1.601 -1.601 -1.230) 2.576 3.772 ( 1.021 -1.021 1.768) 2.283 3.848 ( -5.459 5.459 1.794) 7.926 4.557 ( 4.994 -4.994 13.030) 14.821 4.872 ( 2.692 -2.692 -12.481) 13.049 5.378 ( 5.219 -5.219 25.798) 26.833 5.810 ( 1.640 -1.640 -11.103) 11.342 6.105 ( -4.131 4.131 33.200) 33.710 6.123 ( -6.073 6.073 30.729) 31.907 6.816 ( 0.977 -0.977 -29.300) 29.332 6.855 ( -2.555 2.555 -30.894) 31.105 8.110 ( -2.870 2.870 7.464) 8.496 8.329 ( -4.595 4.595 -9.559) 11.559 8.341 ( 3.272 -3.272 7.740) 9.018 8.690 ( -0.164 0.164 -18.435) 18.436 8.952 ( 1.354 -1.354 14.450) 14.576 8.976 ( -0.393 0.393 16.178) 16.187 9.342 ( 1.460 -1.460 -14.583) 14.728 9.343 ( 1.612 -1.612 -13.729) 13.917 11.075 ( -0.001 0.001 2.663) 2.663 11.118 ( -3.581 3.581 2.719) 5.748 12.536 ( -0.370 0.370 25.723) 25.728 12.940 ( 1.933 -1.933 23.081) 23.243 13.040 ( 0.767 -0.767 -16.680) 16.715 13.438 ( 2.645 -2.645 -19.510) 19.866 14.048 ( 11.131 -11.131 11.097) 19.260 14.216 ( -0.553 0.553 12.155) 12.180 14.584 ( 5.259 -5.259 2.923) 7.991 14.813 ( -9.884 9.884 1.884) 14.104 15.881 ( -0.963 0.963 -4.260) 4.472 15.915 ( -3.564 3.564 -2.820) 5.775 16.108 ( 0.992 -0.992 -5.007) 5.200 16.138 ( -1.511 1.511 -3.952) 4.492 17.745 ( 0.428 -0.428 9.046) 9.066 17.866 ( -0.866 0.866 0.035) 1.225 20.027 ( 0.085 -0.085 -0.713) 0.723 20.071 ( -0.170 0.170 -4.162) 4.169 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 4.935 -4.935 0.000) 6.980 1.720 ( -0.904 0.904 0.000) 1.279 1.844 ( -5.118 5.118 0.000) 7.238 1.943 ( -2.788 2.788 0.000) 3.942 2.369 ( 3.554 -3.554 0.000) 5.026 2.431 ( 1.589 -1.589 0.000) 2.247 3.747 ( 1.929 -1.929 0.000) 2.728 4.036 ( -9.731 9.731 0.000) 13.762 4.479 ( 9.755 -9.755 0.000) 13.795 4.727 ( 1.752 -1.752 0.000) 2.478 5.469 ( 8.140 -8.140 0.000) 11.512 5.560 ( 6.242 -6.242 0.000) 8.827 6.384 ( 3.664 -3.664 0.000) 5.182 6.544 ( -7.154 7.154 0.000) 10.117 6.560 ( -1.452 1.452 0.000) 2.053 6.775 ( -12.769 12.769 0.000) 18.058 8.200 ( -1.178 1.178 0.000) 1.666 8.249 ( 9.177 -9.177 0.000) 12.979 8.469 ( -11.849 11.849 0.000) 16.757 8.636 ( -4.255 4.255 0.000) 6.018 8.996 ( 3.578 -3.578 0.000) 5.060 9.080 ( 6.197 -6.197 0.000) 8.764 9.200 ( 1.306 -1.306 0.000) 1.848 9.207 ( -3.967 3.967 0.000) 5.610 11.086 ( 0.410 -0.410 0.000) 0.580 11.233 ( -4.256 4.256 0.000) 6.019 12.694 ( 5.369 -5.369 0.000) 7.593 12.928 ( -5.466 5.466 0.000) 7.730 13.000 ( 9.671 -9.671 0.000) 13.677 13.236 ( -0.070 0.070 0.000) 0.099 13.820 ( 13.400 -13.400 0.000) 18.951 14.295 ( -0.355 0.355 0.000) 0.502 14.446 ( 7.372 -7.372 0.000) 10.426 15.046 ( -8.753 8.753 0.000) 12.379 15.880 ( -1.501 1.501 0.000) 2.123 16.003 ( -4.687 4.687 0.000) 6.629 16.054 ( 0.656 -0.656 0.000) 0.928 16.178 ( -3.429 3.429 0.000) 4.850 17.755 ( 3.464 -3.464 0.000) 4.899 17.898 ( -1.849 1.849 0.000) 2.614 20.019 ( 0.258 -0.258 0.000) 0.365 20.064 ( -1.431 1.431 0.000) 2.024 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -0.000 0.000 -0.000) 0.000 1.704 ( -0.000 0.000 -0.000) 0.000 1.809 ( 0.000 -0.000 0.000) 0.000 1.809 ( 0.000 -0.000 0.000) 0.000 2.474 ( -0.000 0.000 -3.405) 3.405 2.474 ( 0.000 -0.000 3.405) 3.405 3.795 ( 0.000 -0.000 0.000) 0.000 3.795 ( 0.000 -0.000 0.000) 0.000 4.762 ( -0.000 0.000 -12.977) 12.977 4.762 ( 0.000 -0.000 12.977) 12.977 5.676 ( -0.000 0.000 -16.715) 16.715 5.676 ( 0.000 -0.000 16.715) 16.715 6.420 ( -0.000 0.000 -0.000) 0.000 6.420 ( -0.000 0.000 -0.000) 0.000 6.472 ( 0.000 -0.000 0.000) 0.000 6.472 ( 0.000 -0.000 0.000) 0.000 8.169 ( -0.000 0.000 -9.116) 9.116 8.169 ( 0.000 -0.000 9.116) 9.116 8.497 ( -0.000 0.000 -14.176) 14.176 8.497 ( 0.000 -0.000 14.176) 14.176 9.107 ( -0.000 0.000 -0.000) 0.000 9.107 ( -0.000 0.000 -0.000) 0.000 9.234 ( 0.000 -0.000 0.000) 0.000 9.234 ( 0.000 -0.000 0.000) 0.000 11.090 ( 0.000 -0.000 0.000) 0.000 11.090 ( 0.000 -0.000 0.000) 0.000 12.816 ( -0.000 0.000 -22.882) 22.882 12.816 ( 0.000 -0.000 22.882) 22.882 13.225 ( -0.000 0.000 -22.295) 22.295 13.225 ( 0.000 -0.000 22.295) 22.295 14.286 ( 0.000 -0.000 0.000) 0.000 14.286 ( 0.000 -0.000 0.000) 0.000 14.671 ( -0.000 0.000 -1.094) 1.094 14.671 ( 0.000 -0.000 1.094) 1.094 15.843 ( 0.000 -0.000 0.000) 0.000 15.843 ( 0.000 -0.000 0.000) 0.000 16.095 ( -0.000 0.000 -0.000) 0.000 16.095 ( -0.000 0.000 -0.000) 0.000 17.829 ( -0.000 0.000 -4.935) 4.935 17.829 ( 0.000 -0.000 4.935) 4.935 20.034 ( -0.000 0.000 -1.876) 1.876 20.034 ( 0.000 -0.000 1.876) 1.876 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 -4.642 19.008) 19.567 1.231 ( 0.000 10.478 14.103) 17.569 1.999 ( 0.000 2.544 11.764) 12.036 2.170 ( -0.000 -5.961 -6.576) 8.875 2.327 ( -0.000 -0.722 -4.462) 4.520 2.373 ( 0.000 5.829 -3.700) 6.904 3.268 ( 0.000 -0.441 15.646) 15.652 3.469 ( 0.000 12.865 14.716) 19.546 3.796 ( 0.000 9.796 14.931) 17.857 3.908 ( 0.000 1.028 13.191) 13.231 4.261 ( 0.000 0.240 17.385) 17.387 4.573 ( 0.000 20.944 23.141) 31.211 5.523 ( -0.000 -0.495 -7.187) 7.205 5.847 ( 0.000 1.071 4.940) 5.055 7.810 ( 0.000 5.185 3.842) 6.453 7.906 ( 0.000 -2.470 3.249) 4.081 7.985 ( 0.000 4.142 4.782) 6.327 8.242 ( -0.000 -6.550 -5.761) 8.723 8.312 ( -0.000 -0.912 -7.072) 7.131 8.448 ( -0.000 -6.759 -5.803) 8.908 9.168 ( -0.000 5.050 -16.909) 17.647 9.824 ( -0.000 -10.742 -0.123) 10.743 9.922 ( -0.000 -5.021 -7.719) 9.209 9.995 ( -0.000 -7.684 -18.531) 20.061 10.739 ( 0.000 3.027 5.943) 6.669 10.768 ( 0.000 5.272 6.412) 8.301 11.062 ( 0.000 17.188 19.684) 26.132 11.472 ( 0.000 5.561 26.649) 27.223 12.751 ( 0.000 -7.082 17.977) 19.321 12.833 ( 0.000 -0.127 15.091) 15.092 13.192 ( 0.000 12.816 18.258) 22.307 14.292 ( -0.000 -4.515 -9.765) 10.758 14.459 ( -0.000 -2.793 -1.970) 3.418 14.607 ( 0.000 12.597 6.473) 14.163 16.019 ( 0.000 1.300 -0.253) 1.325 16.021 ( -0.000 0.967 -1.466) 1.756 16.634 ( -0.000 -2.924 -6.814) 7.414 16.659 ( -0.000 -0.922 -6.391) 6.457 17.081 ( 0.000 2.590 9.256) 9.611 17.496 ( 0.000 4.652 8.453) 9.648 20.213 ( -0.000 -1.525 -3.383) 3.711 20.359 ( -0.000 -1.037 -3.074) 3.244 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -1.332 -3.096 15.791) 16.147 1.449 ( 6.782 9.584 11.372) 16.346 2.026 ( 1.428 -5.342 -4.250) 6.974 2.073 ( 0.434 0.392 -2.054) 2.135 2.231 ( 4.352 -0.969 -0.074) 4.459 2.457 ( -7.381 1.779 -2.016) 7.856 3.460 ( -2.057 0.538 14.094) 14.254 3.716 ( 8.757 12.406 10.027) 18.197 3.855 ( 3.639 -1.804 8.051) 9.017 4.298 ( -4.847 13.833 13.205) 19.729 4.606 ( -18.232 0.305 23.802) 29.983 5.149 ( -0.459 25.706 28.623) 38.474 5.437 ( -3.353 -1.960 -6.517) 7.587 5.909 ( 2.892 2.676 4.315) 5.843 7.777 ( 3.458 -8.381 -14.846) 17.395 7.835 ( -0.865 -4.808 -6.896) 8.451 8.021 ( -1.846 7.203 0.013) 7.436 8.167 ( 7.154 -4.613 -3.724) 9.291 8.300 ( -1.668 1.137 11.337) 11.516 8.330 ( 1.765 -3.609 1.324) 4.230 9.086 ( -3.897 7.348 -13.540) 15.891 9.666 ( 3.310 -7.951 -7.531) 11.441 9.696 ( 0.131 -7.649 -12.749) 14.869 9.762 ( -1.237 -7.882 -8.552) 11.695 10.846 ( 0.714 3.575 6.330) 7.305 10.921 ( 0.297 5.616 8.334) 10.054 11.511 ( -3.084 16.688 19.496) 25.847 11.833 ( 0.098 5.231 24.206) 24.765 12.876 ( 1.658 -0.612 14.528) 14.635 13.052 ( -8.039 -2.702 14.636) 16.916 13.466 ( 7.472 9.510 14.087) 18.566 14.102 ( 0.800 -6.033 -10.604) 12.226 14.383 ( 3.793 -3.302 -1.637) 5.288 14.883 ( -8.128 11.841 6.824) 15.901 16.021 ( -1.802 0.605 -1.540) 2.447 16.053 ( -1.333 2.737 0.698) 3.124 16.502 ( -0.086 -4.397 -8.486) 9.558 16.558 ( 1.103 -1.202 -7.848) 8.016 17.226 ( 0.138 2.918 9.991) 10.409 17.655 ( -0.721 4.827 7.946) 9.326 20.153 ( -0.065 -1.662 -3.460) 3.839 20.301 ( 0.256 -1.521 -4.027) 4.313 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 1.382 -1.839 12.250) 12.464 1.568 ( 9.785 5.879 10.646) 15.609 1.913 ( 1.424 -3.761 -2.430) 4.699 2.006 ( 4.237 0.059 -2.631) 4.988 2.217 ( -0.645 -0.035 0.240) 0.689 2.516 ( -6.432 -0.237 -3.027) 7.113 3.617 ( 0.071 -0.258 9.995) 9.999 3.759 ( 6.974 0.613 5.168) 8.702 3.953 ( 12.122 7.043 14.749) 20.349 4.608 ( -9.394 9.747 5.441) 14.590 4.975 ( -7.331 -2.674 3.828) 8.692 5.457 ( -11.426 0.223 8.780) 14.412 5.857 ( -9.333 24.666 27.481) 38.088 5.915 ( 8.713 2.281 1.787) 9.182 7.343 ( 9.972 -14.501 -21.435) 27.734 7.677 ( -4.625 -4.973 -12.692) 14.395 7.968 ( 7.789 -5.609 -1.830) 9.772 8.148 ( 2.290 7.846 3.806) 9.016 8.298 ( 3.137 -4.121 6.215) 8.090 8.499 ( -0.443 3.986 10.948) 11.659 9.117 ( -7.667 9.200 -9.291) 15.157 9.448 ( -2.714 -5.363 -13.051) 14.369 9.490 ( -1.215 -8.037 -10.113) 12.975 9.614 ( -1.119 -5.996 -5.166) 7.993 10.936 ( 1.736 2.486 5.127) 5.956 11.055 ( 3.233 3.349 8.636) 9.811 11.915 ( 0.385 12.404 16.534) 20.673 12.110 ( 4.602 2.429 19.506) 20.188 13.027 ( 0.268 4.109 9.453) 10.311 13.250 ( -6.287 -2.343 9.669) 11.769 13.532 ( 5.220 -2.505 0.973) 5.871 13.971 ( 1.528 1.089 -0.087) 1.878 14.254 ( 8.391 -4.019 -1.347) 9.401 15.164 ( -8.173 7.611 3.956) 11.848 16.048 ( -4.732 0.581 -1.403) 4.970 16.117 ( -1.961 3.042 0.347) 3.636 16.358 ( -1.586 -4.682 -7.857) 9.282 16.435 ( 1.404 -0.961 -8.135) 8.311 17.357 ( 2.245 2.129 9.238) 9.743 17.783 ( 0.731 2.928 5.732) 6.478 20.108 ( -1.150 -0.916 -2.748) 3.117 20.234 ( -0.203 -1.399 -4.052) 4.291 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 6.925 0.000 6.925) 9.794 1.606 ( 10.479 -0.000 10.479) 14.820 1.867 ( 0.040 0.000 0.040) 0.056 1.961 ( 1.302 0.000 1.302) 1.841 2.224 ( -0.902 0.000 -0.902) 1.276 2.534 ( -4.744 0.000 -4.744) 6.709 3.673 ( 4.739 -0.000 4.739) 6.703 3.749 ( 6.035 0.000 6.035) 8.535 4.013 ( 15.228 -0.000 15.228) 21.536 4.864 ( -3.183 -0.000 -3.183) 4.502 4.869 ( -6.394 0.000 -6.394) 9.042 5.713 ( 3.069 0.000 3.069) 4.340 5.803 ( 6.412 0.000 6.412) 9.068 6.391 ( 2.029 -0.000 2.029) 2.870 6.903 ( -0.446 0.000 -0.446) 0.630 7.593 ( -10.169 0.000 -10.169) 14.381 7.873 ( 2.656 0.000 2.656) 3.756 8.206 ( 3.991 0.000 3.992) 5.645 8.291 ( 5.727 0.000 5.727) 8.099 8.599 ( 5.226 0.000 5.226) 7.390 9.230 ( -7.152 -0.000 -7.152) 10.114 9.286 ( -6.948 0.000 -6.948) 9.826 9.391 ( -10.257 -0.000 -10.257) 14.505 9.550 ( -2.669 0.000 -2.669) 3.775 10.971 ( 3.340 -0.000 3.340) 4.724 11.107 ( 6.637 0.000 6.637) 9.386 12.097 ( 8.890 -0.000 8.890) 12.572 12.208 ( 12.611 0.000 12.611) 17.835 13.130 ( 5.009 0.000 5.009) 7.084 13.382 ( -2.082 -0.000 -2.082) 2.944 13.386 ( -1.507 0.000 -1.507) 2.132 14.064 ( 3.334 -0.000 3.334) 4.714 14.096 ( 6.330 0.000 6.330) 8.952 15.286 ( -2.227 0.000 -2.227) 3.149 16.087 ( -4.339 0.000 -4.339) 6.136 16.145 ( -1.469 0.000 -1.469) 2.077 16.296 ( -4.209 -0.000 -4.209) 5.952 16.355 ( -3.144 0.000 -3.144) 4.447 17.413 ( 6.124 0.000 6.124) 8.660 17.829 ( 3.078 0.000 3.078) 4.354 20.095 ( -2.071 0.000 -2.071) 2.930 20.199 ( -2.195 0.000 -2.195) 3.104 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 -2.426 13.606) 13.820 1.494 ( 0.000 7.236 8.912) 11.480 2.036 ( -0.000 -2.553 -5.317) 5.899 2.043 ( -0.000 -0.451 -5.095) 5.115 2.271 ( -0.000 -1.507 0.354) 1.548 2.398 ( 0.000 0.854 4.131) 4.218 3.610 ( 0.000 0.431 11.979) 11.987 3.720 ( 0.000 10.229 7.179) 12.497 4.035 ( 0.000 -10.561 11.509) 15.620 4.426 ( 0.000 8.852 26.534) 27.972 4.796 ( 0.000 -5.047 25.878) 26.366 5.210 ( 0.000 23.053 30.992) 38.625 5.346 ( -0.000 1.164 -6.055) 6.166 5.938 ( 0.000 1.576 2.317) 2.802 7.695 ( -0.000 -6.753 -20.390) 21.479 7.727 ( -0.000 -3.782 -18.937) 19.311 7.938 ( 0.000 7.921 4.633) 9.177 8.259 ( -0.000 -7.279 -1.039) 7.353 8.410 ( 0.000 -2.082 6.419) 6.748 8.431 ( 0.000 1.964 15.329) 15.454 8.810 ( -0.000 7.713 -13.716) 15.736 9.496 ( -0.000 -3.163 -23.513) 23.725 9.716 ( -0.000 -6.652 -10.994) 12.850 9.744 ( -0.000 -4.337 -6.777) 8.046 10.903 ( 0.000 2.334 7.712) 8.057 10.938 ( 0.000 5.370 7.627) 9.328 11.611 ( 0.000 9.300 27.015) 28.571 12.085 ( 0.000 2.176 26.228) 26.318 13.163 ( 0.000 -5.012 10.136) 11.307 13.244 ( 0.000 -12.038 23.739) 26.616 13.591 ( 0.000 6.830 15.988) 17.385 14.029 ( -0.000 -2.960 -12.107) 12.464 14.440 ( -0.000 -3.877 1.003) 4.004 14.752 ( 0.000 13.942 5.897) 15.138 15.979 ( -0.000 0.628 -2.134) 2.224 16.013 ( 0.000 3.323 -0.256) 3.333 16.432 ( -0.000 -2.506 -10.465) 10.761 16.461 ( -0.000 0.064 -10.665) 10.666 17.335 ( 0.000 1.246 12.525) 12.587 17.700 ( 0.000 3.237 8.549) 9.142 20.125 ( -0.000 -1.012 -4.040) 4.165 20.260 ( -0.000 -0.747 -5.385) 5.436 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 2.615 -1.113 11.356) 11.706 1.659 ( -0.854 4.557 6.863) 8.282 1.939 ( 3.958 0.248 -4.206) 5.781 1.995 ( -0.088 -0.202 -2.862) 2.870 2.254 ( 1.373 -2.358 2.397) 3.632 2.439 ( -3.225 -1.065 -0.218) 3.404 3.725 ( 4.021 3.196 7.042) 8.716 3.914 ( -1.246 5.001 8.217) 9.699 4.061 ( -0.756 -4.010 9.795) 10.612 4.707 ( 10.301 2.978 21.348) 23.890 4.969 ( -5.591 -5.637 -0.262) 7.944 5.469 ( -11.661 0.955 19.186) 22.472 5.837 ( -3.322 21.833 27.919) 35.598 5.963 ( 3.936 3.457 -0.379) 5.252 7.309 ( 5.700 -8.814 -22.836) 25.133 7.470 ( -4.393 -3.098 -22.028) 22.674 8.104 ( 1.425 5.952 4.271) 7.463 8.134 ( 4.060 -4.100 1.847) 6.059 8.460 ( -0.260 -5.473 8.813) 10.378 8.624 ( 3.203 3.595 13.673) 14.496 8.812 ( -5.669 9.339 -8.262) 13.697 9.223 ( -3.392 -1.206 -20.922) 21.230 9.479 ( -0.320 -10.209 -12.586) 16.209 9.608 ( 1.755 -3.077 -7.520) 8.313 10.999 ( 2.141 2.395 6.377) 7.141 11.104 ( -2.043 5.074 6.867) 8.779 12.021 ( -0.752 8.631 23.976) 25.493 12.378 ( 2.413 0.864 22.755) 22.899 13.154 ( 3.715 -2.530 4.067) 6.062 13.403 ( -2.395 -9.042 17.316) 19.681 13.621 ( 3.196 -8.067 -6.444) 10.808 13.987 ( 1.864 5.326 6.572) 8.662 14.383 ( 5.074 -4.457 2.373) 7.158 15.007 ( -7.114 11.158 3.499) 13.688 15.973 ( -3.116 0.154 -2.734) 4.148 16.063 ( -0.425 4.267 -0.005) 4.289 16.287 ( -0.892 -2.697 -9.228) 9.655 16.334 ( 0.215 0.416 -10.977) 10.987 17.487 ( 1.375 0.960 12.102) 12.218 17.822 ( -0.190 2.637 5.828) 6.400 20.073 ( -0.404 -0.746 -3.184) 3.295 20.188 ( -0.193 -0.729 -5.451) 5.503 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 7.686 -0.188 7.026) 10.415 1.748 ( -1.007 -1.806 3.093) 3.720 1.899 ( 3.610 4.060 1.901) 5.756 1.973 ( -0.460 -0.864 -0.106) 0.985 2.240 ( 1.648 -1.781 2.245) 3.305 2.441 ( -2.847 -0.803 -3.444) 4.540 3.753 ( 7.983 4.695 2.452) 9.580 3.984 ( 2.371 -9.956 12.920) 16.482 4.219 ( -1.191 7.134 6.475) 9.708 4.747 ( -3.329 -6.195 -4.538) 8.369 4.932 ( 10.012 0.633 10.513) 14.531 5.776 ( 1.859 -2.392 -0.902) 3.161 5.945 ( 1.213 1.411 12.953) 13.086 6.373 ( -5.950 12.287 15.447) 20.615 6.914 ( 5.270 -5.862 -13.288) 15.450 7.301 ( -11.148 1.025 -18.131) 21.309 7.998 ( 7.588 -4.428 4.440) 9.844 8.250 ( 3.787 7.455 4.245) 9.377 8.475 ( 1.939 -8.469 8.073) 11.860 8.746 ( 5.086 3.139 8.377) 10.290 8.940 ( -9.755 9.776 -5.045) 14.704 9.102 ( -8.966 1.892 -13.128) 16.010 9.230 ( -3.998 -10.855 -12.010) 16.675 9.488 ( 0.836 0.991 -6.572) 6.699 11.049 ( 3.469 1.163 4.180) 5.555 11.223 ( 0.613 0.957 5.340) 5.460 12.314 ( 5.060 1.884 16.869) 17.712 12.530 ( 9.987 -2.947 16.233) 19.285 13.160 ( -3.171 3.437 -1.150) 4.816 13.373 ( 1.319 -8.127 -9.985) 12.942 13.448 ( 7.184 -4.904 8.271) 12.002 14.117 ( -1.428 0.753 5.938) 6.153 14.297 ( 10.784 -1.914 7.306) 13.166 15.195 ( -6.341 4.074 -1.434) 7.672 15.980 ( -4.213 -0.047 -4.377) 6.075 16.099 ( -0.530 2.561 -1.154) 2.858 16.199 ( -1.295 0.926 -7.087) 7.264 16.261 ( -4.830 0.235 -4.098) 6.338 17.574 ( 5.499 -0.820 8.585) 10.228 17.887 ( 0.831 0.536 2.973) 3.133 20.049 ( -1.201 0.080 -2.146) 2.461 20.140 ( -1.871 0.221 -3.565) 4.032 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 12.455 -0.118 2.159) 12.641 1.757 ( -1.122 -3.180 1.838) 3.841 1.919 ( 5.169 1.467 3.432) 6.376 2.010 ( -4.475 -0.351 2.025) 4.924 2.229 ( 1.401 -0.536 1.460) 2.093 2.414 ( -1.379 0.590 -4.696) 4.930 3.714 ( 10.134 3.832 0.435) 10.843 3.967 ( 5.300 -7.859 9.783) 13.622 4.258 ( 1.596 -9.970 1.412) 10.195 4.679 ( 1.628 3.423 -2.666) 4.634 4.950 ( 8.255 -2.840 7.824) 11.722 5.464 ( 16.988 -0.607 -15.631) 23.093 6.082 ( 0.986 -5.850 8.833) 10.640 6.289 ( 17.697 -16.016 -3.438) 24.114 7.052 ( -16.866 13.032 5.740) 22.073 7.367 ( -17.533 6.051 -7.395) 19.968 7.985 ( 2.781 3.166 4.953) 6.503 8.303 ( 4.947 3.637 3.155) 6.903 8.388 ( 5.134 -9.850 2.358) 11.356 8.705 ( 12.840 -3.311 3.235) 13.649 9.046 ( -8.683 -9.625 -6.109) 14.330 9.155 ( -14.841 6.020 -5.618) 16.972 9.203 ( -12.928 11.466 -3.159) 17.567 9.494 ( -1.844 6.552 -1.768) 7.032 11.037 ( 5.064 -0.772 1.854) 5.448 11.220 ( 4.334 -4.496 2.664) 6.789 12.268 ( 14.077 -11.453 4.619) 18.726 12.439 ( 18.558 -5.219 6.131) 20.230 13.175 ( 1.659 -3.983 -1.056) 4.442 13.309 ( 13.538 -0.251 0.006) 13.540 13.383 ( -8.653 9.945 -1.291) 13.245 14.106 ( 4.805 -5.149 2.328) 7.418 14.313 ( 3.520 2.034 6.913) 8.020 15.191 ( 0.218 -4.523 -4.255) 6.214 15.970 ( -2.860 0.419 -3.685) 4.684 16.123 ( -0.792 -0.524 -0.650) 1.151 16.198 ( -5.255 4.767 -2.654) 7.575 16.334 ( -8.670 0.894 -0.019) 8.716 17.529 ( 9.567 -2.919 3.093) 10.469 17.880 ( 3.178 -2.184 1.231) 4.048 20.052 ( -2.022 1.001 -1.233) 2.572 20.162 ( -4.090 1.547 -0.866) 4.458 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 14.685 0.877 -0.000) 14.711 1.690 ( 4.520 -8.879 0.000) 9.963 1.941 ( -0.074 5.169 -0.000) 5.170 2.062 ( -3.558 -1.435 0.000) 3.837 2.238 ( -0.588 0.965 -0.000) 1.130 2.399 ( -0.477 0.825 -0.000) 0.954 3.612 ( 12.605 0.543 -0.000) 12.617 3.907 ( 6.390 -0.925 -0.000) 6.457 4.065 ( 2.026 -18.688 0.000) 18.797 4.662 ( 17.638 6.305 -0.000) 18.731 4.683 ( 19.343 -12.415 -0.000) 22.985 5.308 ( -1.590 4.210 -0.000) 4.501 5.768 ( 26.902 -24.111 -0.000) 36.125 6.025 ( 3.478 -5.766 0.000) 6.734 7.460 ( -19.613 13.449 0.000) 23.781 7.608 ( -16.257 6.663 0.000) 17.569 8.085 ( -2.979 7.137 -0.000) 7.734 8.186 ( 5.228 -12.925 0.000) 13.943 8.327 ( 4.276 4.389 -0.000) 6.127 8.503 ( 15.867 -4.271 -0.000) 16.432 9.015 ( -11.129 -8.993 0.000) 14.309 9.385 ( -18.128 6.623 0.000) 19.300 9.494 ( -12.884 12.266 0.000) 17.789 9.595 ( -1.432 8.223 -0.000) 8.347 10.962 ( 6.379 -2.472 -0.000) 6.841 11.095 ( 6.920 -7.567 0.000) 10.254 11.921 ( 18.591 -17.164 -0.000) 25.303 12.169 ( 22.471 -5.349 -0.000) 23.099 13.083 ( 18.657 0.499 -0.000) 18.663 13.113 ( 6.717 -0.886 -0.000) 6.775 13.608 ( -3.879 6.932 -0.000) 7.943 14.010 ( 1.755 -3.032 0.000) 3.503 14.363 ( -0.347 2.480 -0.000) 2.504 15.036 ( 5.472 -9.889 0.000) 11.302 15.985 ( -2.469 0.322 0.000) 2.490 16.091 ( 1.110 -2.765 0.000) 2.980 16.339 ( -9.056 5.630 0.000) 10.664 16.452 ( -8.964 1.289 0.000) 9.056 17.386 ( 10.723 -3.506 -0.000) 11.281 17.792 ( 6.288 -4.434 -0.000) 7.694 20.092 ( -3.132 1.755 0.000) 3.591 20.231 ( -4.642 1.888 0.000) 5.011 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 1.505 8.381) 8.515 1.651 ( 0.000 3.686 5.162) 6.343 1.907 ( -0.000 0.889 -5.569) 5.639 1.924 ( -0.000 1.781 -4.439) 4.783 2.336 ( 0.000 -2.812 4.459) 5.271 2.461 ( -0.000 -3.016 0.820) 3.125 3.792 ( 0.000 3.588 4.609) 5.841 3.826 ( 0.000 6.791 2.560) 7.258 4.337 ( 0.000 -10.965 14.077) 17.844 4.952 ( -0.000 -8.170 -10.185) 13.056 5.070 ( 0.000 0.052 28.133) 28.133 5.667 ( 0.000 0.184 29.517) 29.518 5.919 ( 0.000 17.837 29.471) 34.449 5.925 ( -0.000 2.835 -3.099) 4.200 7.146 ( -0.000 -3.516 -25.858) 26.096 7.165 ( -0.000 -1.580 -28.602) 28.646 8.076 ( 0.000 7.712 6.931) 10.369 8.257 ( -0.000 -5.058 3.322) 6.051 8.475 ( -0.000 4.947 -9.000) 10.270 8.735 ( 0.000 -2.837 12.755) 13.067 8.793 ( 0.000 1.082 11.767) 11.817 8.963 ( -0.000 1.288 -18.182) 18.227 9.428 ( -0.000 -7.960 -13.852) 15.976 9.525 ( -0.000 -0.072 -11.971) 11.971 11.061 ( 0.000 2.385 5.449) 5.948 11.085 ( 0.000 4.595 4.623) 6.518 12.246 ( 0.000 3.575 27.192) 27.426 12.661 ( 0.000 -0.986 23.840) 23.860 13.174 ( -0.000 -3.020 -8.971) 9.466 13.603 ( -0.000 -7.349 -15.784) 17.411 13.775 ( 0.000 -13.757 20.884) 25.008 14.057 ( 0.000 2.865 12.382) 12.709 14.525 ( 0.000 -4.291 6.964) 8.180 14.851 ( 0.000 12.278 1.594) 12.381 15.918 ( -0.000 0.200 -3.145) 3.151 15.996 ( 0.000 5.744 -1.989) 6.078 16.199 ( -0.000 -0.590 -8.192) 8.214 16.202 ( -0.000 -0.081 -10.177) 10.177 17.627 ( 0.000 0.560 12.027) 12.040 17.851 ( 0.000 1.632 3.717) 4.060 20.045 ( -0.000 -0.366 -2.468) 2.495 20.127 ( -0.000 -0.254 -5.620) 5.625 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 5.124 1.111 5.540) 7.628 1.761 ( -1.059 -0.409 0.293) 1.172 1.853 ( 0.354 4.834 -1.118) 4.975 1.948 ( -3.002 2.471 -1.616) 4.211 2.335 ( 2.104 -3.635 3.631) 5.552 2.420 ( -0.463 -3.096 -1.539) 3.488 3.812 ( 7.566 4.678 1.515) 9.024 4.021 ( -9.755 9.127 1.680) 13.464 4.348 ( 3.829 -11.575 13.394) 18.112 4.719 ( -2.157 -10.362 -12.083) 16.063 5.300 ( 11.172 -0.487 23.843) 26.335 5.763 ( 3.238 -1.612 -10.942) 11.524 6.130 ( -3.609 0.742 25.405) 25.671 6.389 ( -1.552 10.946 19.317) 22.257 6.799 ( 1.668 -0.306 -21.318) 21.385 6.918 ( -9.294 2.120 -23.049) 24.943 8.207 ( 6.640 -1.216 5.557) 8.743 8.262 ( 4.337 4.301 7.467) 9.647 8.504 ( -7.693 8.115 -5.469) 12.447 8.691 ( -2.541 0.494 -11.071) 11.370 8.841 ( -3.526 -5.867 7.589) 10.220 9.036 ( 3.823 3.001 12.387) 13.306 9.169 ( -2.770 -10.592 -13.474) 17.361 9.381 ( 1.293 1.948 -11.532) 11.767 11.110 ( 3.534 2.504 2.759) 5.135 11.214 ( -4.099 3.899 2.484) 6.179 12.556 ( 2.538 1.417 20.956) 21.157 12.861 ( 5.324 -4.341 18.655) 19.880 13.025 ( -2.195 0.260 -12.651) 12.843 13.321 ( -0.016 -7.120 -15.547) 17.100 13.779 ( 10.877 -9.853 11.862) 18.870 14.141 ( -5.839 -4.626 1.479) 7.595 14.542 ( 12.553 0.536 9.853) 15.967 15.012 ( -10.440 6.292 -2.962) 12.544 15.911 ( -0.809 1.294 -1.159) 1.916 16.037 ( -1.334 5.777 -3.718) 6.998 16.094 ( 0.949 -0.296 -5.062) 5.158 16.166 ( -4.377 0.467 -2.473) 5.049 17.734 ( 3.777 -0.391 7.890) 8.756 17.893 ( -1.432 1.136 0.110) 1.831 20.025 ( 0.030 -0.099 -0.733) 0.740 20.077 ( -1.275 0.236 -3.455) 3.690 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 10.660 -0.832 -0.000) 10.692 1.749 ( -0.949 0.733 0.000) 1.199 1.948 ( -5.092 2.863 0.000) 5.842 1.977 ( 0.987 0.716 -0.000) 1.219 2.288 ( 2.674 -2.954 0.000) 3.985 2.384 ( -0.339 -1.564 0.000) 1.600 3.777 ( 9.014 4.659 -0.000) 10.147 4.232 ( 7.972 -10.827 0.000) 13.445 4.242 ( -9.297 3.925 0.000) 10.092 4.583 ( -6.352 -5.436 0.000) 8.361 5.301 ( 15.088 -6.670 -0.000) 16.497 5.513 ( 16.230 2.439 -0.000) 16.412 6.245 ( 1.880 -7.510 0.000) 7.742 6.526 ( 5.331 -4.993 -0.000) 7.305 6.786 ( -9.661 11.379 -0.000) 14.927 7.013 ( -19.188 7.090 0.000) 20.456 8.092 ( 10.161 -2.792 -0.000) 10.538 8.310 ( 5.976 7.114 -0.000) 9.291 8.576 ( -0.688 -7.798 0.000) 7.829 8.790 ( -6.368 9.316 -0.000) 11.284 8.883 ( -9.149 0.941 0.000) 9.197 9.027 ( -7.967 -10.067 0.000) 12.838 9.038 ( 5.694 0.218 -0.000) 5.699 9.375 ( -2.201 6.900 -0.000) 7.243 11.102 ( 4.415 1.167 -0.000) 4.567 11.285 ( -1.126 -0.405 0.000) 1.197 12.561 ( 11.386 -6.710 -0.000) 13.216 12.765 ( 15.173 -9.047 -0.000) 17.665 13.080 ( -10.978 6.785 0.000) 12.906 13.205 ( -3.162 -0.336 0.000) 3.180 13.574 ( 17.182 -6.731 -0.000) 18.454 14.165 ( -5.464 -4.942 0.000) 7.367 14.450 ( 13.973 1.338 -0.000) 14.037 15.149 ( -8.065 0.451 0.000) 8.077 15.918 ( -0.606 0.829 -0.000) 1.027 16.088 ( -1.305 3.381 -0.000) 3.624 16.089 ( -3.019 2.582 0.000) 3.973 16.230 ( -7.302 0.571 0.000) 7.325 17.687 ( 8.207 -2.349 -0.000) 8.537 17.917 ( -0.537 -0.211 0.000) 0.577 20.022 ( -0.510 0.385 0.000) 0.639 20.095 ( -3.321 1.202 0.000) 3.532 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 0.000 1.932 -0.728) 2.065 1.736 ( 0.000 1.932 0.728) 2.065 1.838 ( 0.000 2.812 -1.109) 3.023 1.838 ( 0.000 2.812 1.109) 3.023 2.432 ( 0.000 -3.333 -3.125) 4.568 2.432 ( 0.000 -3.333 3.125) 4.568 3.848 ( 0.000 4.815 -0.158) 4.817 3.848 ( 0.000 4.815 0.158) 4.817 4.661 ( -0.000 -8.728 -13.759) 16.293 4.661 ( 0.000 -8.728 13.759) 16.293 5.631 ( -0.000 -2.048 -18.756) 18.867 5.631 ( 0.000 -2.048 18.756) 18.867 6.447 ( -0.000 -0.678 -30.344) 30.352 6.447 ( 0.000 -0.678 30.344) 30.352 6.553 ( -0.000 7.821 -23.619) 24.881 6.553 ( 0.000 7.821 23.619) 24.881 8.254 ( 0.000 6.873 -8.329) 10.799 8.254 ( 0.000 6.873 8.329) 10.799 8.475 ( 0.000 -1.446 -14.858) 14.928 8.475 ( 0.000 -1.446 14.858) 14.928 9.069 ( -0.000 -5.498 -12.818) 13.947 9.069 ( 0.000 -5.498 12.818) 13.947 9.216 ( -0.000 0.526 -12.707) 12.718 9.216 ( 0.000 0.526 12.707) 12.718 11.133 ( 0.000 3.396 -0.252) 3.405 11.133 ( 0.000 3.396 0.252) 3.405 12.813 ( -0.000 -0.088 -21.203) 21.203 12.813 ( 0.000 -0.088 21.203) 21.203 13.174 ( -0.000 -4.354 -20.682) 21.136 13.174 ( 0.000 -4.354 20.682) 21.136 14.122 ( 0.000 -10.225 -6.799) 12.279 14.122 ( 0.000 -10.225 6.799) 12.279 14.759 ( 0.000 4.797 -8.870) 10.084 14.759 ( 0.000 4.797 8.870) 10.084 15.900 ( 0.000 4.078 -3.243) 5.210 15.900 ( 0.000 4.078 3.243) 5.210 16.100 ( 0.000 0.348 -0.378) 0.514 16.100 ( 0.000 0.348 0.378) 0.514 17.837 ( 0.000 0.599 -5.125) 5.160 17.837 ( 0.000 0.599 5.125) 5.160 20.035 ( 0.000 0.005 -1.879) 1.879 20.035 ( 0.000 0.005 1.879) 1.879 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 -1.008 11.266) 11.311 1.730 ( 0.000 2.418 0.863) 2.567 1.949 ( 0.000 2.104 -4.899) 5.331 1.969 ( 0.000 1.673 0.222) 1.687 2.271 ( 0.000 -1.822 3.256) 3.731 2.393 ( 0.000 -2.283 -0.688) 2.385 3.883 ( 0.000 0.905 9.199) 9.244 4.061 ( 0.000 12.821 -1.405) 12.898 4.095 ( 0.000 -4.481 10.909) 11.793 4.716 ( 0.000 -11.353 -10.306) 15.334 5.155 ( -0.000 5.898 21.531) 22.324 5.608 ( -0.000 -4.459 20.411) 20.892 6.061 ( 0.000 7.926 1.560) 8.078 6.305 ( 0.000 14.183 18.661) 23.439 7.014 ( 0.000 -8.008 -17.581) 19.319 7.116 ( 0.000 -2.760 -25.203) 25.354 8.128 ( 0.000 -4.954 7.100) 8.658 8.314 ( -0.000 12.286 5.854) 13.610 8.480 ( 0.000 -6.071 7.423) 9.590 8.789 ( -0.000 8.948 -6.756) 11.212 8.813 ( 0.000 0.635 0.067) 0.639 8.997 ( 0.000 0.947 -4.479) 4.578 9.178 ( 0.000 -12.817 -14.182) 19.115 9.494 ( 0.000 -3.158 -7.613) 8.242 11.108 ( 0.000 1.052 5.937) 6.029 11.211 ( 0.000 5.387 2.706) 6.029 12.378 ( 0.000 7.875 20.613) 22.066 12.653 ( -0.000 1.174 19.290) 19.326 13.123 ( 0.000 -0.764 -6.958) 7.000 13.378 ( 0.000 -11.336 -13.023) 17.265 13.547 ( 0.000 -4.695 20.194) 20.732 14.103 ( 0.000 1.422 -0.097) 1.426 14.466 ( 0.000 -0.813 12.146) 12.173 15.077 ( 0.000 6.671 -3.491) 7.529 15.923 ( -0.000 0.135 -1.845) 1.850 16.104 ( 0.000 2.127 0.144) 2.132 16.165 ( 0.000 -2.570 -4.962) 5.588 16.210 ( 0.000 1.189 -11.359) 11.422 17.647 ( 0.000 1.225 11.092) 11.160 17.893 ( 0.000 1.722 1.771) 2.471 20.033 ( 0.000 -0.569 -1.618) 1.715 20.117 ( 0.000 -0.677 -4.819) 4.866 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 5.661 0.000 5.661) 8.005 1.750 ( 0.547 0.000 0.547) 0.774 1.925 ( -1.234 0.000 -1.234) 1.746 1.984 ( -0.126 0.000 -0.126) 0.179 2.281 ( 2.568 -0.000 2.568) 3.631 2.375 ( -1.884 0.000 -1.884) 2.665 3.938 ( 6.181 -0.000 6.181) 8.741 4.081 ( 6.497 0.000 6.497) 9.189 4.247 ( -2.579 -0.000 -2.579) 3.647 4.521 ( -8.405 0.000 -8.405) 11.886 5.307 ( 17.212 -0.000 17.212) 24.342 5.745 ( -2.624 0.000 -2.624) 3.711 6.139 ( 9.970 -0.000 9.970) 14.100 6.524 ( 2.504 -0.000 2.504) 3.542 6.803 ( -3.698 0.000 -3.698) 5.229 6.938 ( -16.332 0.000 -16.332) 23.097 8.151 ( 9.408 0.000 9.408) 13.305 8.453 ( 6.392 0.000 6.392) 9.040 8.475 ( 1.691 -0.000 1.691) 2.391 8.755 ( -10.006 0.000 -10.006) 14.150 8.866 ( -5.421 -0.000 -5.421) 7.666 8.904 ( -7.463 0.000 -7.463) 10.554 9.080 ( 6.503 0.000 6.503) 9.197 9.408 ( -4.959 0.000 -4.959) 7.014 11.149 ( 3.839 -0.000 3.839) 5.429 11.263 ( -0.278 0.000 -0.278) 0.393 12.582 ( 11.290 -0.000 11.290) 15.966 12.794 ( 11.176 0.000 11.176) 15.805 13.054 ( -8.334 -0.000 -8.334) 11.787 13.193 ( -6.296 0.000 -6.296) 8.903 13.660 ( 11.892 0.000 11.892) 16.818 14.083 ( -4.494 0.000 -4.494) 6.355 14.554 ( 12.685 0.000 12.685) 17.939 15.085 ( -8.126 0.000 -8.126) 11.491 15.927 ( 0.297 0.000 0.297) 0.420 16.090 ( -1.490 0.000 -1.490) 2.107 16.140 ( -4.855 -0.000 -4.855) 6.866 16.143 ( -2.089 0.000 -2.089) 2.954 17.729 ( 6.443 0.000 6.443) 9.112 17.907 ( -0.748 0.000 -0.748) 1.058 20.024 ( -0.379 0.000 -0.379) 0.535 20.080 ( -2.484 0.000 -2.484) 3.513 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.53e-05 6.53e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.000 0.288 -0.673) 0.732 1.760 ( 0.000 0.288 0.673) 0.732 1.922 ( 0.000 3.150 -2.877) 4.266 1.922 ( 0.000 3.150 2.877) 4.266 2.351 ( 0.000 -2.711 -2.863) 3.943 2.351 ( 0.000 -2.711 2.863) 3.943 4.011 ( 0.000 8.258 -2.068) 8.513 4.011 ( 0.000 8.258 2.068) 8.513 4.407 ( 0.000 -11.021 -14.597) 18.291 4.407 ( 0.000 -11.021 14.597) 18.291 5.616 ( 0.000 0.236 -15.918) 15.920 5.616 ( 0.000 0.236 15.918) 15.920 6.427 ( 0.000 -0.668 -21.823) 21.833 6.427 ( 0.000 -0.668 21.823) 21.833 6.706 ( -0.000 4.066 -6.964) 8.064 6.706 ( 0.000 4.066 6.964) 8.064 8.381 ( 0.000 0.923 -7.796) 7.850 8.381 ( 0.000 0.923 7.796) 7.850 8.524 ( 0.000 7.975 -1.547) 8.124 8.524 ( 0.000 7.975 1.547) 8.124 8.865 ( 0.000 -10.125 -11.647) 15.432 8.865 ( 0.000 -10.125 11.647) 15.432 9.253 ( 0.000 1.433 -12.588) 12.669 9.253 ( 0.000 1.433 12.588) 12.669 11.211 ( 0.000 2.411 -2.198) 3.263 11.211 ( 0.000 2.411 2.198) 3.263 12.826 ( 0.000 1.194 -17.026) 17.068 12.826 ( 0.000 1.194 17.026) 17.068 13.052 ( 0.000 -4.734 -15.249) 15.967 13.052 ( 0.000 -4.734 15.249) 15.967 13.941 ( 0.000 -4.311 -12.241) 12.978 13.941 ( 0.000 -4.311 12.241) 12.978 14.836 ( 0.000 1.735 -15.246) 15.345 14.836 ( 0.000 1.735 15.246) 15.345 15.980 ( 0.000 2.094 -7.075) 7.378 15.980 ( 0.000 2.094 7.075) 7.378 16.109 ( 0.000 0.325 -0.414) 0.527 16.109 ( 0.000 0.325 0.414) 0.527 17.850 ( 0.000 0.379 -5.444) 5.457 17.850 ( 0.000 0.379 5.444) 5.457 20.035 ( 0.000 0.002 -1.852) 1.852 20.035 ( 0.000 0.002 1.852) 1.852 =================== 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 3/42000 10.0 985.121 985.121 985.121 -0.000 0.000 0.000 3/42000 20.0 127.291 127.291 127.291 -0.000 0.000 0.000 3/42000 30.0 61.328 61.328 61.328 -0.000 0.000 0.000 3/42000 40.0 39.404 39.404 39.404 -0.000 0.000 0.000 3/42000 50.0 29.389 29.389 29.389 -0.000 0.000 0.000 3/42000 60.0 23.704 23.704 23.704 -0.000 0.000 0.000 3/42000 70.0 19.917 19.917 19.917 -0.000 0.000 0.000 3/42000 80.0 17.140 17.140 17.140 -0.000 0.000 0.000 3/42000 90.0 14.995 14.995 14.995 -0.000 0.000 0.000 3/42000 100.0 13.286 13.286 13.286 -0.000 0.000 0.000 3/42000 110.0 11.898 11.898 11.898 -0.000 0.000 0.000 3/42000 120.0 10.753 10.753 10.753 -0.000 0.000 0.000 3/42000 130.0 9.797 9.797 9.797 -0.000 0.000 0.000 3/42000 140.0 8.990 8.990 8.990 -0.000 0.000 0.000 3/42000 150.0 8.301 8.301 8.301 -0.000 0.000 0.000 3/42000 160.0 7.707 7.707 7.707 -0.000 0.000 0.000 3/42000 170.0 7.191 7.191 7.191 -0.000 0.000 0.000 3/42000 180.0 6.739 6.739 6.739 -0.000 0.000 0.000 3/42000 190.0 6.340 6.340 6.340 -0.000 0.000 0.000 3/42000 200.0 5.985 5.985 5.985 -0.000 0.000 0.000 3/42000 210.0 5.668 5.668 5.668 -0.000 0.000 0.000 3/42000 220.0 5.384 5.384 5.384 -0.000 0.000 0.000 3/42000 230.0 5.126 5.126 5.126 -0.000 0.000 0.000 3/42000 240.0 4.893 4.893 4.893 -0.000 0.000 0.000 3/42000 250.0 4.680 4.680 4.680 -0.000 0.000 0.000 3/42000 260.0 4.485 4.485 4.485 -0.000 0.000 0.000 3/42000 270.0 4.306 4.306 4.306 -0.000 0.000 0.000 3/42000 280.0 4.141 4.141 4.141 -0.000 0.000 0.000 3/42000 290.0 3.988 3.988 3.988 -0.000 0.000 0.000 3/42000 300.0 3.847 3.847 3.847 -0.000 0.000 0.000 3/42000 310.0 3.715 3.715 3.715 -0.000 0.000 0.000 3/42000 320.0 3.592 3.592 3.592 -0.000 0.000 0.000 3/42000 330.0 3.477 3.477 3.477 -0.000 0.000 0.000 3/42000 340.0 3.369 3.369 3.369 -0.000 0.000 0.000 3/42000 350.0 3.268 3.268 3.268 -0.000 0.000 0.000 3/42000 360.0 3.173 3.173 3.173 -0.000 0.000 0.000 3/42000 370.0 3.084 3.084 3.084 -0.000 0.000 0.000 3/42000 380.0 2.999 2.999 2.999 -0.000 0.000 0.000 3/42000 390.0 2.919 2.919 2.919 -0.000 0.000 0.000 3/42000 400.0 2.843 2.843 2.843 -0.000 0.000 0.000 3/42000 410.0 2.771 2.771 2.771 -0.000 0.000 0.000 3/42000 420.0 2.703 2.703 2.703 -0.000 0.000 0.000 3/42000 430.0 2.638 2.638 2.638 -0.000 0.000 0.000 3/42000 440.0 2.576 2.576 2.576 -0.000 0.000 0.000 3/42000 450.0 2.517 2.517 2.517 -0.000 0.000 0.000 3/42000 460.0 2.461 2.461 2.461 -0.000 0.000 0.000 3/42000 470.0 2.407 2.407 2.407 -0.000 0.000 0.000 3/42000 480.0 2.355 2.355 2.355 -0.000 0.000 0.000 3/42000 490.0 2.306 2.306 2.306 -0.000 0.000 0.000 3/42000 500.0 2.259 2.259 2.259 -0.000 0.000 0.000 3/42000 510.0 2.213 2.213 2.213 -0.000 0.000 0.000 3/42000 520.0 2.170 2.170 2.170 -0.000 0.000 0.000 3/42000 530.0 2.128 2.128 2.128 -0.000 0.000 0.000 3/42000 540.0 2.088 2.088 2.088 -0.000 0.000 0.000 3/42000 550.0 2.049 2.049 2.049 -0.000 0.000 0.000 3/42000 560.0 2.012 2.012 2.012 -0.000 0.000 0.000 3/42000 570.0 1.976 1.976 1.976 -0.000 0.000 0.000 3/42000 580.0 1.941 1.941 1.941 -0.000 0.000 0.000 3/42000 590.0 1.907 1.907 1.907 -0.000 0.000 0.000 3/42000 600.0 1.875 1.875 1.875 -0.000 0.000 0.000 3/42000 610.0 1.844 1.844 1.844 -0.000 0.000 0.000 3/42000 620.0 1.814 1.814 1.814 -0.000 0.000 0.000 3/42000 630.0 1.784 1.784 1.784 -0.000 0.000 0.000 3/42000 640.0 1.756 1.756 1.756 -0.000 0.000 0.000 3/42000 650.0 1.729 1.729 1.729 -0.000 0.000 0.000 3/42000 660.0 1.702 1.702 1.702 -0.000 0.000 0.000 3/42000 670.0 1.676 1.676 1.676 -0.000 0.000 0.000 3/42000 680.0 1.651 1.651 1.651 -0.000 0.000 0.000 3/42000 690.0 1.627 1.627 1.627 -0.000 0.000 0.000 3/42000 700.0 1.604 1.604 1.604 -0.000 0.000 0.000 3/42000 710.0 1.581 1.581 1.581 -0.000 0.000 0.000 3/42000 720.0 1.559 1.559 1.559 -0.000 0.000 0.000 3/42000 730.0 1.537 1.537 1.537 -0.000 0.000 0.000 3/42000 740.0 1.516 1.516 1.516 -0.000 0.000 0.000 3/42000 750.0 1.495 1.495 1.495 -0.000 0.000 0.000 3/42000 760.0 1.476 1.476 1.476 -0.000 0.000 0.000 3/42000 770.0 1.456 1.456 1.456 -0.000 0.000 0.000 3/42000 780.0 1.437 1.437 1.437 -0.000 0.000 0.000 3/42000 790.0 1.419 1.419 1.419 -0.000 0.000 0.000 3/42000 800.0 1.401 1.401 1.401 -0.000 0.000 0.000 3/42000 810.0 1.384 1.384 1.384 -0.000 0.000 0.000 3/42000 820.0 1.367 1.367 1.367 -0.000 0.000 0.000 3/42000 830.0 1.350 1.350 1.350 -0.000 0.000 0.000 3/42000 840.0 1.334 1.334 1.334 -0.000 0.000 0.000 3/42000 850.0 1.318 1.318 1.318 -0.000 0.000 0.000 3/42000 860.0 1.303 1.303 1.303 -0.000 0.000 0.000 3/42000 870.0 1.287 1.287 1.287 -0.000 0.000 0.000 3/42000 880.0 1.273 1.273 1.273 -0.000 0.000 0.000 3/42000 890.0 1.258 1.258 1.258 -0.000 0.000 0.000 3/42000 900.0 1.244 1.244 1.244 -0.000 0.000 0.000 3/42000 910.0 1.230 1.230 1.230 -0.000 0.000 0.000 3/42000 920.0 1.217 1.217 1.217 -0.000 0.000 0.000 3/42000 930.0 1.204 1.204 1.204 -0.000 0.000 0.000 3/42000 940.0 1.191 1.191 1.191 -0.000 0.000 0.000 3/42000 950.0 1.178 1.178 1.178 -0.000 0.000 0.000 3/42000 960.0 1.166 1.166 1.166 -0.000 0.000 0.000 3/42000 970.0 1.154 1.154 1.154 -0.000 0.000 0.000 3/42000 980.0 1.142 1.142 1.142 -0.000 0.000 0.000 3/42000 990.0 1.130 1.130 1.130 -0.000 0.000 0.000 3/42000 1000.0 1.119 1.119 1.119 -0.000 0.000 0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:40:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|