----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:53:04]------------------------- 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 5.084272845000000 5.084272845000000 b 5.084272845000000 0.000000000000000 5.084272845000000 c 5.084272845000000 5.084272845000000 0.000000000000000 Atomic positions (fractional): *1 S 0.37681533892835 0.86955398321494 0.37681533892835 32.065 2 S 0.87318466107165 0.87318466107165 0.38044601678506 32.065 3 S 0.37681533892835 0.37681533892835 0.86955398321494 32.065 4 S 0.87318466107165 0.87318466107165 0.87318466107164 32.065 5 S 0.38044601678506 0.87318466107164 0.87318466107165 32.065 6 S 0.37681533892835 0.37681533892836 0.37681533892835 32.065 7 S 0.86955398321494 0.37681533892835 0.37681533892835 32.065 8 S 0.87318466107164 0.38044601678506 0.87318466107165 32.065 *9 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 12 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 *13 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 14 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.168545690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.168545690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.168545690000000 Atomic positions (fractional): *1 S 0.12318466107164 0.87681533892835 0.62318466107165 32.065 > 1 2 S 0.12681533892836 0.12681533892836 0.87318466107165 32.065 > 2 3 S 0.62318466107165 0.12318466107164 0.87681533892835 32.065 > 3 4 S 0.37318466107164 0.37318466107164 0.87318466107165 32.065 > 4 5 S 0.37318466107164 0.12681533892836 0.62681533892835 32.065 > 5 6 S 0.37681533892836 0.87681533892835 0.87681533892835 32.065 > 6 7 S 0.87681533892835 0.12318466107164 0.62318466107165 32.065 > 7 8 S 0.12681533892836 0.37318466107164 0.62681533892835 32.065 > 8 9 S 0.12318466107164 0.37681533892836 0.12318466107164 32.065 > 1 10 S 0.12681533892836 0.62681533892835 0.37318466107164 32.065 > 2 11 S 0.62318466107165 0.62318466107165 0.37681533892836 32.065 > 3 12 S 0.37318466107164 0.87318466107165 0.37318466107164 32.065 > 4 13 S 0.37318466107164 0.62681533892835 0.12681533892836 32.065 > 5 14 S 0.37681533892836 0.37681533892836 0.37681533892836 32.065 > 6 15 S 0.87681533892835 0.62318466107165 0.12318466107164 32.065 > 7 16 S 0.12681533892836 0.87318466107165 0.12681533892836 32.065 > 8 17 S 0.62318466107165 0.87681533892835 0.12318466107164 32.065 > 1 18 S 0.62681533892835 0.12681533892836 0.37318466107164 32.065 > 2 19 S 0.12318466107164 0.12318466107164 0.37681533892836 32.065 > 3 20 S 0.87318466107165 0.37318466107164 0.37318466107164 32.065 > 4 21 S 0.87318466107165 0.12681533892836 0.12681533892836 32.065 > 5 22 S 0.87681533892835 0.87681533892835 0.37681533892836 32.065 > 6 23 S 0.37681533892836 0.12318466107164 0.12318466107164 32.065 > 7 24 S 0.62681533892835 0.37318466107164 0.12681533892836 32.065 > 8 25 S 0.62318466107165 0.37681533892836 0.62318466107165 32.065 > 1 26 S 0.62681533892835 0.62681533892835 0.87318466107165 32.065 > 2 27 S 0.12318466107164 0.62318466107165 0.87681533892835 32.065 > 3 28 S 0.87318466107165 0.87318466107165 0.87318466107165 32.065 > 4 29 S 0.87318466107165 0.62681533892835 0.62681533892835 32.065 > 5 30 S 0.87681533892835 0.37681533892836 0.87681533892835 32.065 > 6 31 S 0.37681533892836 0.62318466107165 0.62318466107165 32.065 > 7 32 S 0.62681533892835 0.87318466107165 0.62681533892835 32.065 > 8 *33 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 9 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 10 35 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 11 36 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 12 37 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 9 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 10 39 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 11 40 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 12 41 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 9 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 10 43 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 11 44 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 12 45 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 9 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 10 47 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 11 48 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 12 *49 Mn 0.50000000000000 0.00000000000000 0.00000000000000 54.938 > 13 50 Mn 0.25000000000000 0.25000000000000 0.75000000000000 54.938 > 14 51 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 > 13 52 Mn 0.25000000000000 0.75000000000000 0.25000000000000 54.938 > 14 53 Mn 0.00000000000000 0.00000000000000 0.50000000000000 54.938 > 13 54 Mn 0.75000000000000 0.25000000000000 0.25000000000000 54.938 > 14 55 Mn 0.00000000000000 0.50000000000000 0.00000000000000 54.938 > 13 56 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.168545690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.168545690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.168545690000000 Atomic positions (fractional): *1 S 0.12318466107164 0.87681533892835 0.62318466107165 32.065 > 1 2 S 0.12681533892836 0.12681533892836 0.87318466107165 32.065 > 2 3 S 0.62318466107165 0.12318466107164 0.87681533892835 32.065 > 3 4 S 0.37318466107164 0.37318466107164 0.87318466107165 32.065 > 4 5 S 0.37318466107164 0.12681533892836 0.62681533892835 32.065 > 5 6 S 0.37681533892836 0.87681533892835 0.87681533892835 32.065 > 6 7 S 0.87681533892835 0.12318466107164 0.62318466107165 32.065 > 7 8 S 0.12681533892836 0.37318466107164 0.62681533892835 32.065 > 8 9 S 0.12318466107164 0.37681533892836 0.12318466107164 32.065 > 1 10 S 0.12681533892836 0.62681533892835 0.37318466107164 32.065 > 2 11 S 0.62318466107165 0.62318466107165 0.37681533892836 32.065 > 3 12 S 0.37318466107164 0.87318466107165 0.37318466107164 32.065 > 4 13 S 0.37318466107164 0.62681533892835 0.12681533892836 32.065 > 5 14 S 0.37681533892836 0.37681533892836 0.37681533892836 32.065 > 6 15 S 0.87681533892835 0.62318466107165 0.12318466107164 32.065 > 7 16 S 0.12681533892836 0.87318466107165 0.12681533892836 32.065 > 8 17 S 0.62318466107165 0.87681533892835 0.12318466107164 32.065 > 1 18 S 0.62681533892835 0.12681533892836 0.37318466107164 32.065 > 2 19 S 0.12318466107164 0.12318466107164 0.37681533892836 32.065 > 3 20 S 0.87318466107165 0.37318466107164 0.37318466107164 32.065 > 4 21 S 0.87318466107165 0.12681533892836 0.12681533892836 32.065 > 5 22 S 0.87681533892835 0.87681533892835 0.37681533892836 32.065 > 6 23 S 0.37681533892836 0.12318466107164 0.12318466107164 32.065 > 7 24 S 0.62681533892835 0.37318466107164 0.12681533892836 32.065 > 8 25 S 0.62318466107165 0.37681533892836 0.62318466107165 32.065 > 1 26 S 0.62681533892835 0.62681533892835 0.87318466107165 32.065 > 2 27 S 0.12318466107164 0.62318466107165 0.87681533892835 32.065 > 3 28 S 0.87318466107165 0.87318466107165 0.87318466107165 32.065 > 4 29 S 0.87318466107165 0.62681533892835 0.62681533892835 32.065 > 5 30 S 0.87681533892835 0.37681533892836 0.87681533892835 32.065 > 6 31 S 0.37681533892836 0.62318466107165 0.62318466107165 32.065 > 7 32 S 0.62681533892835 0.87318466107165 0.62681533892835 32.065 > 8 *33 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 9 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 10 35 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 11 36 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 12 37 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 9 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 10 39 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 11 40 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 12 41 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 9 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 10 43 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 11 44 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 12 45 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 9 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 10 47 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 11 48 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 12 *49 Mn 0.50000000000000 0.00000000000000 0.00000000000000 54.938 > 13 50 Mn 0.25000000000000 0.25000000000000 0.75000000000000 54.938 > 14 51 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 > 13 52 Mn 0.25000000000000 0.75000000000000 0.25000000000000 54.938 > 14 53 Mn 0.00000000000000 0.00000000000000 0.50000000000000 54.938 > 13 54 Mn 0.75000000000000 0.25000000000000 0.25000000000000 54.938 > 14 55 Mn 0.00000000000000 0.50000000000000 0.00000000000000 54.938 > 13 56 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 -------------------------- Born effective charges -------------------------- 1 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 2 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 3 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 4 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 5 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 6 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 7 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 8 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 9 Sc 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 10 Sc 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 11 Sc 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 12 Sc 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 13 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 14 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 ---------------------------------------------------------------------------- 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): 0.020 --------------------------------- 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 (zy) 0.00000000 (zy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:53:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:53:07]------------------------- 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 5.084272845000000 5.084272845000000 b 5.084272845000000 0.000000000000000 5.084272845000000 c 5.084272845000000 5.084272845000000 0.000000000000000 Atomic positions (fractional): 1 S 0.37681533892835 0.86955398321494 0.37681533892835 32.065 2 S 0.87318466107165 0.87318466107165 0.38044601678506 32.065 3 S 0.37681533892835 0.37681533892835 0.86955398321494 32.065 4 S 0.87318466107165 0.87318466107165 0.87318466107164 32.065 5 S 0.38044601678506 0.87318466107164 0.87318466107165 32.065 6 S 0.37681533892835 0.37681533892836 0.37681533892835 32.065 7 S 0.86955398321494 0.37681533892835 0.37681533892835 32.065 8 S 0.87318466107164 0.38044601678506 0.87318466107165 32.065 9 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 12 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 13 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 14 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.168545690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.168545690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.168545690000000 Atomic positions (fractional): 1 S 0.12318466107164 0.87681533892835 0.62318466107165 32.065 > 1 2 S 0.12681533892836 0.12681533892836 0.87318466107165 32.065 > 2 3 S 0.62318466107165 0.12318466107164 0.87681533892835 32.065 > 3 4 S 0.37318466107164 0.37318466107164 0.87318466107165 32.065 > 4 5 S 0.37318466107164 0.12681533892836 0.62681533892835 32.065 > 5 6 S 0.37681533892836 0.87681533892835 0.87681533892835 32.065 > 6 7 S 0.87681533892835 0.12318466107164 0.62318466107165 32.065 > 7 8 S 0.12681533892836 0.37318466107164 0.62681533892835 32.065 > 8 9 S 0.12318466107164 0.37681533892836 0.12318466107164 32.065 > 1 10 S 0.12681533892836 0.62681533892835 0.37318466107164 32.065 > 2 11 S 0.62318466107165 0.62318466107165 0.37681533892836 32.065 > 3 12 S 0.37318466107164 0.87318466107165 0.37318466107164 32.065 > 4 13 S 0.37318466107164 0.62681533892835 0.12681533892836 32.065 > 5 14 S 0.37681533892836 0.37681533892836 0.37681533892836 32.065 > 6 15 S 0.87681533892835 0.62318466107165 0.12318466107164 32.065 > 7 16 S 0.12681533892836 0.87318466107165 0.12681533892836 32.065 > 8 17 S 0.62318466107165 0.87681533892835 0.12318466107164 32.065 > 1 18 S 0.62681533892835 0.12681533892836 0.37318466107164 32.065 > 2 19 S 0.12318466107164 0.12318466107164 0.37681533892836 32.065 > 3 20 S 0.87318466107165 0.37318466107164 0.37318466107164 32.065 > 4 21 S 0.87318466107165 0.12681533892836 0.12681533892836 32.065 > 5 22 S 0.87681533892835 0.87681533892835 0.37681533892836 32.065 > 6 23 S 0.37681533892836 0.12318466107164 0.12318466107164 32.065 > 7 24 S 0.62681533892835 0.37318466107164 0.12681533892836 32.065 > 8 25 S 0.62318466107165 0.37681533892836 0.62318466107165 32.065 > 1 26 S 0.62681533892835 0.62681533892835 0.87318466107165 32.065 > 2 27 S 0.12318466107164 0.62318466107165 0.87681533892835 32.065 > 3 28 S 0.87318466107165 0.87318466107165 0.87318466107165 32.065 > 4 29 S 0.87318466107165 0.62681533892835 0.62681533892835 32.065 > 5 30 S 0.87681533892835 0.37681533892836 0.87681533892835 32.065 > 6 31 S 0.37681533892836 0.62318466107165 0.62318466107165 32.065 > 7 32 S 0.62681533892835 0.87318466107165 0.62681533892835 32.065 > 8 33 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 33 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 34 35 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 35 36 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 36 37 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 33 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 34 39 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 35 40 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 36 41 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 33 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 34 43 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 35 44 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 36 45 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 33 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 34 47 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 35 48 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 36 49 Mn 0.50000000000000 0.00000000000000 0.00000000000000 54.938 > 49 50 Mn 0.25000000000000 0.25000000000000 0.75000000000000 54.938 > 50 51 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 > 49 52 Mn 0.25000000000000 0.75000000000000 0.25000000000000 54.938 > 50 53 Mn 0.00000000000000 0.00000000000000 0.50000000000000 54.938 > 49 54 Mn 0.75000000000000 0.25000000000000 0.25000000000000 54.938 > 50 55 Mn 0.00000000000000 0.50000000000000 0.00000000000000 54.938 > 49 56 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 -------------------------- Born effective charges -------------------------- 1 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 2 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 3 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 4 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 5 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 6 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 7 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 8 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 9 Sc 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 10 Sc 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 11 Sc 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 12 Sc 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 13 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 14 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, 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: 0.00000031 (yxz) 0.00000031 (yxz) 0.00000031 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:53:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:53:09]------------------------- 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 5.084272845000000 5.084272845000000 b 5.084272845000000 0.000000000000000 5.084272845000000 c 5.084272845000000 5.084272845000000 0.000000000000000 Atomic positions (fractional): 1 S 0.37681533892835 0.86955398321494 0.37681533892835 32.065 2 S 0.87318466107165 0.87318466107165 0.38044601678506 32.065 3 S 0.37681533892835 0.37681533892835 0.86955398321494 32.065 4 S 0.87318466107165 0.87318466107165 0.87318466107164 32.065 5 S 0.38044601678506 0.87318466107164 0.87318466107165 32.065 6 S 0.37681533892835 0.37681533892836 0.37681533892835 32.065 7 S 0.86955398321494 0.37681533892835 0.37681533892835 32.065 8 S 0.87318466107164 0.38044601678506 0.87318466107165 32.065 9 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 10 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 11 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 12 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 13 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 14 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.168545690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.168545690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.168545690000000 Atomic positions (fractional): 1 S 0.12318466107164 0.87681533892835 0.62318466107165 32.065 > 1 2 S 0.12681533892836 0.12681533892836 0.87318466107165 32.065 > 2 3 S 0.62318466107165 0.12318466107164 0.87681533892835 32.065 > 3 4 S 0.37318466107164 0.37318466107164 0.87318466107165 32.065 > 4 5 S 0.37318466107164 0.12681533892836 0.62681533892835 32.065 > 5 6 S 0.37681533892836 0.87681533892835 0.87681533892835 32.065 > 6 7 S 0.87681533892835 0.12318466107164 0.62318466107165 32.065 > 7 8 S 0.12681533892836 0.37318466107164 0.62681533892835 32.065 > 8 9 S 0.12318466107164 0.37681533892836 0.12318466107164 32.065 > 1 10 S 0.12681533892836 0.62681533892835 0.37318466107164 32.065 > 2 11 S 0.62318466107165 0.62318466107165 0.37681533892836 32.065 > 3 12 S 0.37318466107164 0.87318466107165 0.37318466107164 32.065 > 4 13 S 0.37318466107164 0.62681533892835 0.12681533892836 32.065 > 5 14 S 0.37681533892836 0.37681533892836 0.37681533892836 32.065 > 6 15 S 0.87681533892835 0.62318466107165 0.12318466107164 32.065 > 7 16 S 0.12681533892836 0.87318466107165 0.12681533892836 32.065 > 8 17 S 0.62318466107165 0.87681533892835 0.12318466107164 32.065 > 1 18 S 0.62681533892835 0.12681533892836 0.37318466107164 32.065 > 2 19 S 0.12318466107164 0.12318466107164 0.37681533892836 32.065 > 3 20 S 0.87318466107165 0.37318466107164 0.37318466107164 32.065 > 4 21 S 0.87318466107165 0.12681533892836 0.12681533892836 32.065 > 5 22 S 0.87681533892835 0.87681533892835 0.37681533892836 32.065 > 6 23 S 0.37681533892836 0.12318466107164 0.12318466107164 32.065 > 7 24 S 0.62681533892835 0.37318466107164 0.12681533892836 32.065 > 8 25 S 0.62318466107165 0.37681533892836 0.62318466107165 32.065 > 1 26 S 0.62681533892835 0.62681533892835 0.87318466107165 32.065 > 2 27 S 0.12318466107164 0.62318466107165 0.87681533892835 32.065 > 3 28 S 0.87318466107165 0.87318466107165 0.87318466107165 32.065 > 4 29 S 0.87318466107165 0.62681533892835 0.62681533892835 32.065 > 5 30 S 0.87681533892835 0.37681533892836 0.87681533892835 32.065 > 6 31 S 0.37681533892836 0.62318466107165 0.62318466107165 32.065 > 7 32 S 0.62681533892835 0.87318466107165 0.62681533892835 32.065 > 8 33 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 33 34 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 34 35 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 35 36 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 36 37 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 33 38 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 34 39 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 35 40 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 36 41 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 33 42 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 34 43 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 35 44 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 36 45 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 33 46 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 34 47 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 35 48 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 36 49 Mn 0.50000000000000 0.00000000000000 0.00000000000000 54.938 > 49 50 Mn 0.25000000000000 0.25000000000000 0.75000000000000 54.938 > 50 51 Mn 0.50000000000000 0.50000000000000 0.50000000000000 54.938 > 49 52 Mn 0.25000000000000 0.75000000000000 0.25000000000000 54.938 > 50 53 Mn 0.00000000000000 0.00000000000000 0.50000000000000 54.938 > 49 54 Mn 0.75000000000000 0.25000000000000 0.25000000000000 54.938 > 50 55 Mn 0.00000000000000 0.50000000000000 0.00000000000000 54.938 > 49 56 Mn 0.75000000000000 0.75000000000000 0.75000000000000 54.938 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 0.0000000 0.0000000 0.0000000 169.8068516 -------------------------- Born effective charges -------------------------- 1 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 2 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 3 S -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 4 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 5 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 6 S -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 1.3380443 1.3380443 1.3380443 -2.6767081 7 S -2.6767081 -1.3380443 -1.3380443 -1.3380443 -2.6767081 1.3380443 -1.3380443 1.3380443 -2.6767081 8 S -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 -1.3380443 1.3380443 -1.3380443 -2.6767081 9 Sc 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 1.8348208 1.8348208 1.8348208 4.0038335 10 Sc 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 11 Sc 4.0038335 1.8348208 -1.8348208 1.8348208 4.0038335 -1.8348208 -1.8348208 -1.8348208 4.0038335 12 Sc 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 -1.8348208 1.8348208 -1.8348208 4.0038335 13 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 14 Mn 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 0.0000000 0.0000000 0.0000000 2.6991655 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000031 (yxz) 0.00000031 (yxz) 0.00000031 (yzx) Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 307, Lambda: 0.88 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 -0.000) 0.000 2.612 ( -0.000 0.000 -0.000) 0.000 2.612 ( -0.000 0.000 -0.000) 0.000 3.055 ( 0.000 -0.000 -0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 -0.000 0.000) 0.000 3.745 ( -0.000 0.000 -0.000) 0.000 3.745 ( -0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 -0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.732 ( -0.000 0.000 -0.000) 0.000 5.956 ( -0.000 0.000 -0.000) 0.000 5.956 ( 0.000 0.000 -0.000) 0.000 5.956 ( 0.000 -0.000 -0.000) 0.000 6.122 ( 0.000 0.000 -0.000) 0.000 6.122 ( 0.000 -0.000 -0.000) 0.000 7.044 ( 0.000 -0.000 -0.000) 0.000 7.139 ( 0.000 0.000 -0.000) 0.000 7.139 ( -0.000 0.000 0.000) 0.000 7.139 ( 0.000 0.000 0.000) 0.000 7.419 ( -0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.712 ( -0.000 0.000 -0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.712 ( -0.000 0.000 0.000) 0.000 8.218 ( 0.000 -0.000 -0.000) 0.000 8.218 ( -0.000 0.000 0.000) 0.000 8.218 ( -0.000 0.000 -0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 10.672 ( -0.000 0.000 -0.000) 0.000 11.191 ( -0.000 0.000 0.000) 0.000 11.831 ( 0.000 0.000 -0.000) 0.000 11.831 ( 0.000 0.000 -0.000) 0.000 11.831 ( 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 11.870 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -19.342 19.342 19.342) 33.502 0.645 ( -19.342 19.342 19.342) 33.502 1.186 ( -35.911 35.911 35.911) 62.200 2.668 ( -3.345 3.345 3.345) 5.794 2.706 ( -5.152 5.152 5.152) 8.923 2.706 ( -5.152 5.152 5.152) 8.923 3.103 ( -2.844 2.844 2.844) 4.925 3.103 ( -2.844 2.844 2.844) 4.925 3.776 ( -1.934 1.934 1.934) 3.349 3.776 ( -1.934 1.934 1.934) 3.349 3.805 ( -2.231 2.231 2.231) 3.864 4.717 ( 0.959 -0.959 -0.959) 1.661 4.722 ( 0.491 -0.491 -0.491) 0.851 4.722 ( 0.491 -0.491 -0.491) 0.851 5.836 ( 6.810 -6.810 -6.810) 11.795 5.849 ( 7.156 -7.156 -7.156) 12.395 5.849 ( 7.156 -7.156 -7.156) 12.395 5.993 ( 5.792 -5.792 -5.792) 10.032 5.993 ( 5.792 -5.792 -5.792) 10.032 6.996 ( 3.153 -3.153 -3.153) 5.462 7.238 ( -4.320 4.320 4.320) 7.483 7.238 ( -4.320 4.320 4.320) 7.483 7.374 ( 2.942 -2.942 -2.942) 5.096 7.374 ( 2.942 -2.942 -2.942) 5.096 7.463 ( -1.127 1.127 1.127) 1.952 7.499 ( -4.383 4.383 4.383) 7.592 7.605 ( 6.112 -6.112 -6.112) 10.586 7.675 ( 0.927 -0.927 -0.927) 1.606 7.675 ( 0.927 -0.927 -0.927) 1.606 8.197 ( 1.489 -1.489 -1.489) 2.579 8.197 ( 1.489 -1.489 -1.489) 2.579 8.218 ( 0.438 -0.438 -0.438) 0.758 8.292 ( -1.703 1.703 1.703) 2.950 8.292 ( -1.703 1.703 1.703) 2.950 10.569 ( 5.780 -5.780 -5.780) 10.012 11.105 ( 4.824 -4.824 -4.824) 8.355 11.825 ( 0.338 -0.338 -0.338) 0.585 11.825 ( 0.338 -0.338 -0.338) 0.585 11.870 ( -1.998 1.998 1.998) 3.461 11.870 ( 0.002 -0.002 -0.002) 0.004 11.870 ( 0.002 -0.002 -0.002) 0.004 11.922 ( -2.358 2.358 2.358) 4.083 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -17.915 17.915 17.915) 31.030 1.258 ( -17.915 17.915 17.915) 31.030 2.346 ( -34.717 34.717 34.717) 60.132 2.819 ( -5.619 5.619 5.619) 9.733 2.875 ( -3.687 3.687 3.687) 6.386 2.875 ( -3.687 3.687 3.687) 6.386 3.241 ( -5.707 5.707 5.707) 9.885 3.241 ( -5.707 5.707 5.707) 9.885 3.873 ( -3.844 3.844 3.844) 6.657 3.873 ( -3.844 3.844 3.844) 6.657 3.907 ( -3.819 3.819 3.819) 6.614 4.669 ( 1.933 -1.933 -1.933) 3.348 4.719 ( -0.815 0.815 0.815) 1.411 4.719 ( -0.815 0.815 0.815) 1.411 5.523 ( 11.253 -11.253 -11.253) 19.490 5.523 ( 11.253 -11.253 -11.253) 19.490 5.556 ( 9.566 -9.566 -9.566) 16.569 5.802 ( 6.218 -6.218 -6.218) 10.770 5.802 ( 6.218 -6.218 -6.218) 10.770 6.804 ( 9.456 -9.456 -9.456) 16.378 7.136 ( 8.258 -8.258 -8.258) 14.304 7.136 ( 8.258 -8.258 -8.258) 14.304 7.358 ( 7.330 -7.330 -7.330) 12.695 7.429 ( -4.080 4.080 4.080) 7.067 7.429 ( -4.080 4.080 4.080) 7.067 7.530 ( -2.639 2.639 2.639) 4.571 7.666 ( -5.277 5.277 5.277) 9.140 7.702 ( -2.279 2.279 2.279) 3.948 7.702 ( -2.279 2.279 2.279) 3.948 8.131 ( 2.228 -2.228 -2.228) 3.859 8.131 ( 2.228 -2.228 -2.228) 3.859 8.183 ( 1.779 -1.779 -1.779) 3.082 8.340 ( -0.991 0.991 0.991) 1.717 8.340 ( -0.991 0.991 0.991) 1.717 10.336 ( 7.819 -7.819 -7.819) 13.542 10.909 ( 6.635 -6.635 -6.635) 11.492 11.811 ( 0.469 -0.469 -0.469) 0.813 11.811 ( 0.469 -0.469 -0.469) 0.813 11.869 ( 0.070 -0.070 -0.070) 0.121 11.869 ( 0.070 -0.070 -0.070) 0.121 11.932 ( -1.571 1.571 1.571) 2.721 12.017 ( -3.120 3.120 3.120) 5.403 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -15.748 15.748 15.748) 27.277 1.812 ( -15.748 15.748 15.748) 27.277 2.887 ( 3.089 -3.089 -3.089) 5.349 2.887 ( 3.089 -3.089 -3.089) 5.349 3.013 ( -5.764 5.764 5.764) 9.984 3.447 ( -31.956 31.956 31.956) 55.349 3.460 ( -6.836 6.836 6.836) 11.841 3.460 ( -6.836 6.836 6.836) 11.841 4.001 ( -3.454 3.454 3.454) 5.983 4.001 ( -3.454 3.454 3.454) 5.983 4.039 ( -3.961 3.961 3.961) 6.860 4.602 ( 1.623 -1.623 -1.623) 2.810 4.807 ( -4.730 4.730 4.730) 8.192 4.807 ( -4.730 4.730 4.730) 8.192 5.178 ( 9.078 -9.078 -9.078) 15.724 5.178 ( 9.078 -9.078 -9.078) 15.724 5.249 ( 8.510 -8.510 -8.510) 14.740 5.580 ( 7.210 -7.210 -7.210) 12.488 5.580 ( 7.210 -7.210 -7.210) 12.488 6.330 ( 19.246 -19.246 -19.246) 33.334 6.850 ( 8.300 -8.300 -8.300) 14.375 6.850 ( 8.300 -8.300 -8.300) 14.375 7.186 ( 3.034 -3.034 -3.034) 5.254 7.527 ( -1.858 1.858 1.858) 3.218 7.527 ( -1.858 1.858 1.858) 3.218 7.638 ( -3.782 3.782 3.782) 6.551 7.790 ( -2.601 2.601 2.601) 4.504 7.790 ( -2.601 2.601 2.601) 4.504 7.820 ( -3.846 3.846 3.846) 6.661 8.068 ( 1.469 -1.469 -1.469) 2.544 8.068 ( 1.469 -1.469 -1.469) 2.544 8.101 ( 3.175 -3.175 -3.175) 5.499 8.353 ( 0.095 -0.095 -0.095) 0.164 8.353 ( 0.095 -0.095 -0.095) 0.164 10.095 ( 6.349 -6.349 -6.349) 10.997 10.702 ( 5.507 -5.507 -5.507) 9.538 11.796 ( 0.394 -0.394 -0.394) 0.682 11.796 ( 0.394 -0.394 -0.394) 0.682 11.866 ( 0.099 -0.099 -0.099) 0.172 11.866 ( 0.099 -0.099 -0.099) 0.172 11.970 ( -0.747 0.747 0.747) 1.294 12.109 ( -2.318 2.318 2.318) 4.016 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -12.095 12.095 12.095) 20.949 2.278 ( -12.095 12.095 12.095) 20.949 2.691 ( 8.104 -8.104 -8.104) 14.037 2.691 ( 8.104 -8.104 -8.104) 14.037 3.161 ( -2.644 2.644 2.644) 4.580 3.633 ( -3.023 3.023 3.023) 5.237 3.633 ( -3.023 3.023 3.023) 5.237 4.083 ( -1.412 1.412 1.412) 2.446 4.083 ( -1.412 1.412 1.412) 2.446 4.123 ( -2.320 2.320 2.320) 4.019 4.302 ( -10.944 10.944 10.944) 18.956 4.713 ( -15.190 15.190 15.190) 26.311 4.923 ( 1.925 -1.925 -1.925) 3.335 4.923 ( 1.925 -1.925 -1.925) 3.335 5.040 ( 3.607 -3.607 -3.607) 6.247 5.051 ( -5.255 5.255 5.255) 9.102 5.051 ( -5.255 5.255 5.255) 9.102 5.338 ( 7.166 -7.166 -7.166) 12.412 5.338 ( 7.166 -7.166 -7.166) 12.412 5.598 ( 23.773 -23.773 -23.773) 41.175 6.643 ( 3.626 -3.626 -3.626) 6.280 6.643 ( 3.626 -3.626 -3.626) 6.280 7.134 ( 0.593 -0.593 -0.593) 1.026 7.560 ( -0.387 0.387 0.387) 0.670 7.560 ( -0.387 0.387 0.387) 0.670 7.762 ( -3.198 3.198 3.198) 5.540 7.852 ( -1.006 1.006 1.006) 1.743 7.852 ( -1.006 1.006 1.006) 1.743 7.907 ( -1.380 1.380 1.380) 2.391 7.989 ( 3.024 -3.024 -3.024) 5.237 8.039 ( 0.345 -0.345 -0.345) 0.598 8.039 ( 0.345 -0.345 -0.345) 0.598 8.345 ( 0.247 -0.247 -0.247) 0.428 8.345 ( 0.247 -0.247 -0.247) 0.428 9.946 ( 2.423 -2.423 -2.423) 4.197 10.572 ( 2.134 -2.134 -2.134) 3.696 11.787 ( 0.154 -0.154 -0.154) 0.266 11.787 ( 0.154 -0.154 -0.154) 0.266 11.864 ( 0.046 -0.046 -0.046) 0.080 11.864 ( 0.046 -0.046 -0.046) 0.080 11.985 ( -0.201 0.201 0.201) 0.348 12.161 ( -0.829 0.829 0.829) 1.436 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 0.000 28.961) 28.961 0.644 ( -0.000 0.000 28.961) 28.961 1.455 ( -0.000 0.000 64.680) 64.680 2.630 ( -0.000 0.000 1.602) 1.602 2.740 ( -0.000 0.000 8.495) 8.495 2.740 ( -0.000 0.000 8.495) 8.495 3.016 ( 0.000 -0.000 -3.397) 3.397 3.214 ( -0.000 0.000 13.145) 13.145 3.757 ( 0.000 -0.000 -0.938) 0.938 3.821 ( -0.000 0.000 7.098) 7.098 3.821 ( -0.000 0.000 7.098) 7.098 4.702 ( 0.000 -0.000 -2.909) 2.909 4.725 ( -0.000 0.000 0.072) 0.072 4.725 ( -0.000 0.000 0.072) 0.072 5.790 ( 0.000 -0.000 -12.912) 12.912 5.790 ( 0.000 -0.000 -12.912) 12.912 5.850 ( 0.000 -0.000 -21.439) 21.439 5.923 ( 0.000 -0.000 -2.948) 2.948 6.064 ( 0.000 -0.000 -5.093) 5.093 6.981 ( 0.000 -0.000 -6.066) 6.066 7.184 ( -0.000 0.000 2.862) 2.862 7.184 ( -0.000 0.000 2.862) 2.862 7.410 ( 0.000 -0.000 -2.252) 2.252 7.410 ( 0.000 -0.000 -2.252) 2.252 7.428 ( -0.000 0.000 0.835) 0.835 7.496 ( 0.000 -0.000 -15.476) 15.476 7.575 ( -0.000 0.000 8.948) 8.948 7.718 ( -0.000 0.000 2.416) 2.416 7.718 ( -0.000 0.000 2.416) 2.416 8.138 ( 0.000 -0.000 -7.224) 7.224 8.219 ( 0.000 -0.000 -3.679) 3.679 8.239 ( -0.000 0.000 1.165) 1.165 8.239 ( -0.000 0.000 1.165) 1.165 8.327 ( -0.000 0.000 3.051) 3.051 10.539 ( 0.000 -0.000 -10.961) 10.961 11.076 ( 0.000 -0.000 -9.848) 9.848 11.816 ( 0.000 -0.000 -1.005) 1.005 11.816 ( 0.000 -0.000 -1.005) 1.005 11.880 ( -0.000 0.000 0.536) 0.536 11.880 ( -0.000 0.000 0.536) 0.536 11.895 ( -0.000 0.000 4.949) 4.949 11.914 ( -0.000 0.000 2.690) 2.690 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -12.450 12.450 24.019) 29.782 1.144 ( -14.430 14.430 22.965) 30.723 2.302 ( -14.758 14.758 55.160) 58.976 2.714 ( -5.376 5.376 1.886) 7.834 2.823 ( -1.159 1.159 1.197) 2.029 2.877 ( -4.766 4.766 5.730) 8.846 3.052 ( -6.652 6.652 -1.387) 9.508 3.364 ( 0.558 -0.558 13.604) 13.627 3.776 ( -3.052 3.052 -0.911) 4.411 3.916 ( -0.725 0.725 7.415) 7.486 3.928 ( -1.661 1.661 8.095) 8.428 4.653 ( 0.592 -0.592 -4.721) 4.794 4.739 ( 0.271 -0.271 3.804) 3.824 4.741 ( -0.033 0.033 4.086) 4.086 5.478 ( 7.276 -7.276 -19.641) 22.173 5.578 ( 5.690 -5.690 -12.682) 15.020 5.685 ( -0.824 0.824 -15.383) 15.427 5.792 ( 9.225 -9.225 -3.543) 13.518 5.913 ( 5.859 -5.859 -5.810) 10.119 6.843 ( 4.453 -4.453 -11.795) 13.370 7.188 ( 5.038 -5.038 -8.470) 11.068 7.239 ( 7.707 -7.707 -5.845) 12.367 7.293 ( -6.460 6.460 1.409) 9.244 7.334 ( -3.955 3.955 -0.666) 5.633 7.371 ( 2.063 -2.063 -9.410) 9.852 7.557 ( -6.378 6.378 0.752) 9.051 7.639 ( 2.006 -2.006 8.518) 8.978 7.735 ( 1.276 -1.276 5.465) 5.756 7.753 ( 0.602 -0.602 6.587) 6.642 8.073 ( -1.508 1.508 -7.774) 8.061 8.142 ( 1.910 -1.910 -4.047) 4.866 8.225 ( 1.802 -1.802 -0.023) 2.548 8.281 ( -2.386 2.386 -1.203) 3.583 8.349 ( -0.468 0.468 -0.128) 0.673 10.359 ( 4.089 -4.089 -12.065) 13.380 10.913 ( 3.187 -3.187 -12.105) 12.917 11.804 ( 0.110 -0.110 -0.915) 0.928 11.818 ( -0.867 0.867 -0.993) 1.578 11.859 ( 1.391 -1.391 0.489) 2.027 11.882 ( 0.233 -0.233 0.254) 0.416 11.949 ( -0.194 0.194 3.309) 3.321 11.988 ( -2.653 2.653 3.662) 5.243 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -14.717 14.717 19.257) 28.355 1.685 ( -13.917 13.917 18.206) 26.811 2.780 ( -0.743 0.743 -8.488) 8.553 2.906 ( -7.715 7.715 2.209) 11.132 2.955 ( -3.083 3.083 1.030) 4.481 3.252 ( -10.317 10.317 1.036) 14.627 3.285 ( -18.211 18.211 40.764) 48.218 3.474 ( -2.423 2.423 7.009) 7.802 3.866 ( -5.868 5.868 -1.246) 8.392 3.981 ( -1.266 1.266 -0.000) 1.790 4.054 ( -2.593 2.593 5.016) 6.213 4.587 ( -0.053 0.053 -4.664) 4.665 4.814 ( -0.495 0.495 9.706) 9.732 4.837 ( -1.263 1.263 10.160) 10.316 5.141 ( 5.825 -5.825 -13.369) 15.703 5.311 ( 7.804 -7.804 -6.589) 12.854 5.490 ( 13.690 -13.690 -2.407) 19.510 5.532 ( 1.536 -1.536 -10.646) 10.865 5.712 ( 7.255 -7.255 -5.658) 11.717 6.494 ( 13.031 -13.031 -17.854) 25.660 6.916 ( 8.423 -8.423 -10.086) 15.609 6.975 ( 9.370 -9.370 -6.767) 14.879 7.230 ( 3.300 -3.300 -2.602) 5.343 7.442 ( -5.569 5.569 0.060) 7.875 7.448 ( -5.166 5.166 -0.545) 7.326 7.684 ( 1.065 -1.065 6.340) 6.516 7.694 ( -5.429 5.429 0.324) 7.684 7.778 ( -0.956 0.956 1.651) 2.134 7.834 ( -1.018 1.018 6.427) 6.586 8.031 ( -1.026 1.026 -4.957) 5.164 8.064 ( 1.253 -1.253 -3.136) 3.602 8.165 ( 2.997 -2.997 -1.035) 4.363 8.303 ( -1.847 1.847 -3.150) 4.092 8.343 ( -0.558 0.558 -2.867) 2.974 10.134 ( 4.904 -4.904 -9.419) 11.697 10.704 ( 3.342 -3.342 -11.641) 12.564 11.793 ( 0.141 -0.141 -0.587) 0.620 11.820 ( 0.613 -0.613 0.306) 0.919 11.841 ( -0.263 0.263 -0.964) 1.033 11.876 ( 0.328 -0.328 -0.113) 0.477 11.982 ( 0.008 -0.008 2.331) 2.331 12.080 ( -2.515 2.515 2.411) 4.296 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -11.792 11.792 13.203) 21.270 2.143 ( -13.424 13.424 14.144) 23.674 2.647 ( 2.011 -2.011 -11.954) 12.288 2.853 ( 8.380 -8.380 -5.934) 13.254 3.095 ( -6.145 6.145 2.263) 8.980 3.477 ( -9.248 9.248 -0.568) 13.091 3.519 ( -5.128 5.128 -6.754) 9.910 3.932 ( -7.275 7.275 -2.816) 10.667 3.989 ( -3.253 3.253 -6.430) 7.906 4.103 ( -1.554 1.554 -3.130) 3.824 4.215 ( -17.089 17.089 26.700) 36.013 4.609 ( -5.093 5.093 2.680) 7.685 4.939 ( -0.447 0.447 0.329) 0.713 4.941 ( 0.157 -0.157 7.498) 7.501 5.002 ( -1.397 1.397 3.913) 4.383 5.174 ( 7.037 -7.037 6.105) 11.675 5.196 ( 9.007 -9.007 4.621) 13.550 5.396 ( 4.304 -4.304 -2.319) 6.514 5.473 ( 8.865 -8.865 -4.896) 13.460 5.898 ( 22.289 -22.289 -17.851) 36.226 6.669 ( 4.505 -4.505 -6.732) 9.269 6.725 ( 6.967 -6.967 -4.059) 10.656 7.175 ( 2.134 -2.134 2.329) 3.811 7.520 ( -2.626 2.626 -1.978) 4.207 7.524 ( -2.546 2.546 -1.037) 3.747 7.744 ( -1.430 1.430 3.681) 4.200 7.793 ( -3.405 3.405 -0.404) 4.832 7.798 ( -1.630 1.630 -3.048) 3.822 7.920 ( -1.280 1.280 4.023) 4.412 8.004 ( -0.216 0.216 -2.731) 2.748 8.027 ( 0.151 -0.151 -1.060) 1.081 8.083 ( 3.267 -3.267 -0.545) 4.652 8.301 ( -1.719 1.719 -3.726) 4.449 8.318 ( -0.797 0.797 -3.955) 4.113 9.967 ( 2.888 -2.888 -4.647) 6.186 10.542 ( 0.721 -0.721 -8.858) 8.916 11.787 ( 0.058 -0.058 -0.081) 0.115 11.805 ( 0.969 -0.969 0.639) 1.512 11.844 ( -0.807 0.807 -1.011) 1.525 11.866 ( 0.236 -0.236 -0.464) 0.571 12.000 ( 0.388 -0.388 1.702) 1.788 12.142 ( -1.552 1.552 0.653) 2.290 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 4.482 -4.482 -11.774) 13.372 2.417 ( 4.159 -4.159 -1.470) 6.062 2.577 ( 0.427 -0.427 -1.613) 1.722 2.642 ( -8.510 8.510 10.009) 15.654 3.171 ( 0.454 -0.454 -1.374) 1.516 3.483 ( -2.847 2.847 -16.354) 16.843 3.619 ( -4.333 4.333 -1.431) 6.292 3.973 ( -3.141 3.141 -9.010) 10.045 3.996 ( -4.303 4.303 -7.744) 9.848 4.105 ( -2.862 2.862 -1.892) 4.468 4.461 ( 5.090 -5.090 2.849) 7.741 4.846 ( -0.848 0.848 -6.352) 6.465 4.925 ( 1.873 -1.873 0.790) 2.764 4.970 ( 9.377 -9.377 -3.020) 13.600 5.024 ( 0.535 -0.535 0.978) 1.236 5.144 ( -0.671 0.671 5.201) 5.287 5.147 ( 8.587 -8.587 -3.215) 12.562 5.335 ( 0.959 -0.959 8.685) 8.790 5.353 ( 1.480 -1.480 10.353) 10.562 5.498 ( -6.799 6.799 21.695) 23.730 6.608 ( -2.321 2.321 0.588) 3.334 6.627 ( 0.033 -0.033 1.604) 1.605 7.168 ( 1.682 -1.682 3.753) 4.443 7.532 ( -1.068 1.068 -2.721) 3.112 7.545 ( -0.950 0.950 -1.571) 2.067 7.767 ( -1.519 1.519 -6.482) 6.828 7.797 ( 0.619 -0.619 -0.390) 0.958 7.829 ( -1.003 1.003 -1.639) 2.168 7.955 ( 1.694 -1.694 1.887) 3.049 7.996 ( -1.553 1.553 -1.849) 2.870 8.032 ( 1.547 -1.547 2.501) 3.323 8.033 ( -1.228 1.228 0.395) 1.781 8.301 ( -1.525 1.525 -3.595) 4.193 8.309 ( -2.174 2.174 -2.487) 3.955 9.920 ( -1.036 1.036 0.089) 1.468 10.496 ( -3.416 3.416 -4.458) 6.573 11.789 ( -0.101 0.101 0.485) 0.505 11.796 ( 0.530 -0.530 0.744) 1.056 11.851 ( -0.688 0.688 -0.716) 1.208 11.857 ( -0.008 0.008 -0.747) 0.747 12.004 ( 0.740 -0.740 1.420) 1.764 12.159 ( -0.108 0.108 -0.956) 0.968 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 12.145 -12.145 -11.025) 20.410 1.996 ( 17.177 -17.177 -12.961) 27.533 2.744 ( -5.981 5.981 1.515) 8.593 2.918 ( -5.265 5.265 7.756) 10.752 3.058 ( 5.130 -5.130 -5.810) 9.295 3.310 ( 0.069 -0.069 -19.001) 19.001 3.619 ( 3.976 -3.976 0.519) 5.647 3.881 ( 16.659 -16.659 -11.553) 26.240 3.978 ( -0.492 0.492 -6.360) 6.398 4.002 ( 14.560 -14.560 -9.712) 22.767 4.128 ( 1.721 -1.721 0.370) 2.462 4.584 ( 1.055 -1.055 -2.006) 2.500 4.880 ( 5.997 -5.997 -2.340) 8.797 4.926 ( 5.759 -5.759 -0.475) 8.159 4.969 ( -3.628 3.628 -1.247) 5.280 5.177 ( -7.971 7.971 6.576) 13.050 5.248 ( -3.809 3.809 14.489) 15.458 5.464 ( -3.546 3.546 4.301) 6.607 5.522 ( -7.228 7.228 5.979) 11.843 6.124 ( -18.661 18.661 20.605) 33.482 6.753 ( -6.833 6.833 6.105) 11.430 6.765 ( -7.908 7.908 5.711) 12.558 7.187 ( 0.078 -0.078 3.956) 3.957 7.500 ( 0.878 -0.878 -4.413) 4.584 7.533 ( 0.335 -0.335 -2.176) 2.227 7.706 ( 2.575 -2.575 -1.556) 3.960 7.749 ( 0.033 -0.033 -5.941) 5.941 7.806 ( 1.192 -1.192 -2.212) 2.780 7.897 ( 3.905 -3.905 -0.327) 5.532 8.001 ( -2.464 2.464 -2.730) 4.426 8.071 ( -0.946 0.946 1.646) 2.121 8.091 ( -1.550 1.550 4.213) 4.749 8.306 ( -1.916 1.916 -2.699) 3.825 8.337 ( -1.874 1.874 -0.911) 2.803 10.011 ( -5.516 5.516 2.962) 8.345 10.589 ( -7.105 7.105 -0.261) 10.052 11.799 ( 0.124 -0.124 0.985) 1.000 11.801 ( -0.227 0.227 0.933) 0.987 11.851 ( -0.302 0.302 -0.939) 1.032 11.857 ( -0.569 0.569 -0.802) 1.136 11.998 ( 1.194 -1.194 1.305) 2.134 12.127 ( 1.504 -1.504 -2.078) 2.974 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 19.485 -19.485 -12.345) 30.195 1.568 ( 17.967 -17.967 -6.459) 26.217 2.786 ( 6.997 -6.997 -6.412) 11.791 2.869 ( 5.670 -5.670 -5.091) 9.498 2.980 ( 29.217 -29.217 -5.926) 41.742 3.001 ( 2.987 -2.987 2.107) 4.721 3.143 ( 3.360 -3.360 -12.572) 13.439 3.476 ( 9.502 -9.502 1.776) 13.555 3.885 ( 3.031 -3.031 -3.918) 5.807 3.916 ( 1.554 -1.554 -2.085) 3.030 4.030 ( 6.561 -6.561 0.030) 9.279 4.615 ( -3.212 3.212 -0.151) 4.546 4.742 ( 3.160 -3.160 -0.989) 4.578 4.791 ( 5.080 -5.080 0.530) 7.204 5.189 ( -14.525 14.525 0.086) 20.542 5.464 ( -9.914 9.914 8.416) 16.353 5.546 ( -7.521 7.521 14.171) 17.719 5.603 ( -7.964 7.964 -1.915) 11.425 5.728 ( -7.966 7.966 0.936) 11.304 6.643 ( -13.817 13.817 7.836) 21.052 7.014 ( -10.035 10.035 6.007) 15.410 7.030 ( -9.482 9.482 5.788) 14.605 7.268 ( -4.006 4.006 2.523) 6.202 7.398 ( 2.818 -2.818 -5.085) 6.461 7.474 ( 2.489 -2.489 -3.112) 4.699 7.625 ( 4.232 -4.232 0.397) 5.998 7.695 ( -0.303 0.303 -3.181) 3.210 7.724 ( 4.273 -4.273 -1.959) 6.353 7.794 ( 4.800 -4.800 -0.304) 6.795 8.062 ( -4.132 4.132 0.102) 5.844 8.114 ( -1.514 1.514 1.346) 2.529 8.153 ( -1.726 1.726 0.261) 2.454 8.317 ( -0.801 0.801 -1.211) 1.658 8.358 ( -0.321 0.321 -0.200) 0.496 10.207 ( -8.757 8.757 3.064) 12.757 10.779 ( -8.896 8.896 1.600) 12.682 11.811 ( -0.093 0.093 1.176) 1.183 11.817 ( -0.215 0.215 0.953) 1.000 11.850 ( -0.540 0.540 -0.863) 1.152 11.857 ( -0.418 0.418 -1.297) 1.425 11.980 ( 1.849 -1.849 1.383) 2.958 12.052 ( 2.930 -2.930 -2.383) 4.780 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 21.073 -21.073 -0.000) 29.802 1.082 ( 22.610 -22.610 -0.000) 31.975 1.949 ( 42.967 -42.967 -0.000) 60.764 2.724 ( 4.629 -4.629 -0.000) 6.547 2.779 ( 4.791 -4.791 -0.000) 6.776 2.869 ( 8.505 -8.505 -0.000) 12.028 3.067 ( 0.077 -0.077 -0.000) 0.109 3.275 ( 9.096 -9.096 -0.000) 12.863 3.798 ( 2.572 -2.572 -0.000) 3.638 3.845 ( 3.323 -3.323 -0.000) 4.700 3.884 ( 6.085 -6.085 -0.000) 8.605 4.681 ( -2.483 2.483 0.000) 3.511 4.711 ( -0.155 0.155 0.000) 0.219 4.731 ( 1.043 -1.043 -0.000) 1.475 5.544 ( -16.552 16.552 0.000) 23.408 5.737 ( -7.805 7.805 0.000) 11.038 5.778 ( -10.830 10.830 0.000) 15.317 5.800 ( -6.334 6.334 0.000) 8.957 5.908 ( -8.387 8.387 0.000) 11.861 6.904 ( -7.147 7.147 0.000) 10.108 7.247 ( 3.850 -3.850 -0.000) 5.444 7.260 ( -7.455 7.455 0.000) 10.543 7.276 ( -9.288 9.288 0.000) 13.135 7.365 ( 5.186 -5.186 -0.000) 7.334 7.453 ( -7.957 7.957 0.000) 11.253 7.542 ( 3.656 -3.656 -0.000) 5.171 7.587 ( 6.479 -6.479 -0.000) 9.163 7.693 ( -0.463 0.463 0.000) 0.655 7.696 ( 3.533 -3.533 -0.000) 4.996 8.158 ( -3.606 3.606 0.000) 5.100 8.162 ( -2.031 2.031 0.000) 2.873 8.182 ( -1.547 1.547 0.000) 2.187 8.306 ( 1.164 -1.164 -0.000) 1.646 8.342 ( 1.667 -1.667 -0.000) 2.357 10.429 ( -9.170 9.170 0.000) 12.968 10.982 ( -8.206 8.206 0.000) 11.605 11.822 ( -0.145 0.145 0.000) 0.204 11.827 ( -0.153 0.153 0.000) 0.216 11.852 ( -0.152 0.152 0.000) 0.215 11.857 ( -0.543 0.543 0.000) 0.768 11.949 ( 2.093 -2.093 -0.000) 2.959 11.957 ( 3.794 -3.794 -0.000) 5.366 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.000 0.000 26.621) 26.621 1.254 ( -0.000 0.000 26.621) 26.621 2.674 ( -0.000 0.000 2.181) 2.181 2.774 ( -0.000 0.000 54.340) 54.340 2.833 ( 0.000 -0.000 -1.302) 1.302 2.833 ( 0.000 -0.000 -1.302) 1.302 2.920 ( 0.000 -0.000 -4.970) 4.970 3.535 ( -0.000 0.000 13.924) 13.924 3.727 ( 0.000 -0.000 -1.819) 1.819 3.966 ( -0.000 0.000 1.255) 1.255 3.966 ( -0.000 0.000 1.255) 1.255 4.595 ( 0.000 -0.000 -7.113) 7.113 4.823 ( -0.000 0.000 11.307) 11.307 4.823 ( -0.000 0.000 11.307) 11.307 5.345 ( 0.000 -0.000 -21.268) 21.268 5.517 ( 0.000 -0.000 -9.024) 9.024 5.517 ( 0.000 -0.000 -9.024) 9.024 5.835 ( 0.000 -0.000 -4.855) 4.855 5.916 ( 0.000 -0.000 -7.843) 7.843 6.730 ( 0.000 -0.000 -17.684) 17.684 7.207 ( 0.000 -0.000 -2.422) 2.422 7.207 ( 0.000 -0.000 -2.422) 2.422 7.238 ( 0.000 -0.000 -4.625) 4.625 7.328 ( 0.000 -0.000 -2.595) 2.595 7.328 ( 0.000 -0.000 -2.595) 2.595 7.459 ( -0.000 0.000 2.103) 2.103 7.713 ( -0.000 0.000 0.936) 0.936 7.835 ( -0.000 0.000 6.835) 6.835 7.835 ( -0.000 0.000 6.835) 6.835 7.958 ( 0.000 -0.000 -6.704) 6.704 8.106 ( 0.000 -0.000 -6.465) 6.465 8.237 ( 0.000 -0.000 -1.626) 1.626 8.237 ( 0.000 -0.000 -1.626) 1.626 8.314 ( 0.000 -0.000 -4.865) 4.865 10.260 ( 0.000 -0.000 -13.046) 13.046 10.794 ( 0.000 -0.000 -15.179) 15.179 11.796 ( 0.000 -0.000 -0.688) 0.688 11.796 ( 0.000 -0.000 -0.688) 0.688 11.885 ( 0.000 -0.000 -0.209) 0.209 11.885 ( 0.000 -0.000 -0.209) 0.209 11.976 ( -0.000 0.000 2.748) 2.748 12.004 ( -0.000 0.000 4.389) 4.389 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -7.799 7.799 22.638) 25.182 1.642 ( -8.967 8.967 22.045) 25.433 2.706 ( 2.493 -2.493 -7.236) 8.049 2.769 ( -5.208 5.208 0.720) 7.400 2.835 ( -3.943 3.943 -5.582) 7.891 3.023 ( -9.844 9.844 -2.586) 14.160 3.427 ( -9.980 9.980 39.546) 41.989 3.587 ( 5.804 -5.804 4.468) 9.345 3.747 ( -3.639 3.639 -0.347) 5.158 3.928 ( -0.088 0.088 -7.542) 7.543 3.988 ( -4.128 4.128 -3.708) 6.916 4.508 ( -0.482 0.482 -8.365) 8.393 4.958 ( 0.751 -0.751 11.132) 11.182 4.958 ( 0.734 -0.734 12.715) 12.757 5.117 ( 3.048 -3.048 -9.567) 10.493 5.421 ( 4.172 -4.172 3.011) 6.624 5.473 ( -0.056 0.056 0.182) 0.198 5.700 ( 8.059 -8.059 -4.639) 12.306 5.768 ( 4.261 -4.261 -6.755) 9.053 6.474 ( 4.314 -4.314 -19.881) 20.796 7.022 ( 9.306 -9.306 -6.569) 14.709 7.088 ( 6.892 -6.892 -6.889) 11.935 7.262 ( 0.403 -0.403 0.808) 0.989 7.334 ( -3.649 3.649 1.603) 5.404 7.347 ( -3.432 3.432 0.824) 4.923 7.575 ( -5.862 5.862 1.438) 8.414 7.699 ( -1.681 1.681 -4.206) 4.831 7.837 ( 3.530 -3.530 3.083) 5.867 7.895 ( 0.602 -0.602 4.739) 4.815 7.959 ( -1.743 1.743 -0.967) 2.648 8.036 ( -0.281 0.281 -4.901) 4.917 8.186 ( 1.515 -1.515 -4.181) 4.698 8.225 ( -1.197 1.197 -3.735) 4.100 8.266 ( -1.639 1.639 -6.542) 6.940 10.102 ( 2.160 -2.160 -10.135) 10.585 10.605 ( 1.417 -1.417 -15.452) 15.581 11.790 ( 0.062 -0.062 -0.304) 0.317 11.800 ( -0.778 0.778 -0.515) 1.215 11.864 ( 1.213 -1.213 -0.181) 1.725 11.878 ( 0.185 -0.185 -0.649) 0.699 12.008 ( -0.112 0.112 2.285) 2.290 12.062 ( -1.437 1.437 2.615) 3.312 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -10.032 10.032 14.825) 20.520 2.064 ( -9.633 9.633 16.410) 21.328 2.555 ( 1.450 -1.450 -9.922) 10.132 2.840 ( -2.367 2.367 -9.326) 9.908 2.951 ( -8.562 8.562 2.127) 12.294 3.235 ( -11.328 11.328 -2.382) 16.196 3.420 ( 5.400 -5.400 -8.441) 11.382 3.755 ( -5.109 5.109 -3.586) 8.066 3.837 ( -1.541 1.541 -10.856) 11.073 4.006 ( -2.837 2.837 -5.147) 6.526 4.131 ( -13.961 13.961 20.390) 28.383 4.490 ( -5.090 5.090 -3.795) 8.138 4.967 ( 2.866 -2.866 -0.417) 4.074 5.042 ( 0.467 -0.467 4.928) 4.972 5.072 ( 0.439 -0.439 10.761) 10.779 5.423 ( 9.698 -9.698 2.959) 14.030 5.461 ( 6.748 -6.748 10.925) 14.506 5.515 ( 2.804 -2.804 11.302) 11.977 5.593 ( 6.089 -6.089 -3.239) 9.200 6.102 ( 11.918 -11.918 -16.422) 23.532 6.723 ( 8.756 -8.756 -7.328) 14.388 6.845 ( 8.209 -8.209 -4.863) 12.587 7.269 ( 2.157 -2.157 5.823) 6.574 7.426 ( -3.378 3.378 -1.753) 5.089 7.435 ( -4.132 4.132 -0.856) 5.905 7.709 ( -4.613 4.613 1.299) 6.651 7.717 ( -3.032 3.032 -3.228) 5.367 7.782 ( 2.510 -2.510 0.434) 3.577 7.921 ( -1.094 1.094 0.895) 1.788 7.960 ( -0.407 0.407 -3.155) 3.207 8.022 ( -0.470 0.470 -0.528) 0.849 8.107 ( 0.727 -0.727 -4.727) 4.838 8.207 ( -1.697 1.697 -4.896) 5.453 8.239 ( -1.365 1.365 -4.699) 5.080 9.969 ( 2.135 -2.135 -4.882) 5.740 10.424 ( 0.020 -0.020 -13.243) 13.243 11.788 ( 0.031 -0.031 0.188) 0.193 11.814 ( -0.827 0.827 -0.350) 1.220 11.837 ( 1.074 -1.074 0.010) 1.519 11.864 ( 0.236 -0.236 -0.972) 1.028 12.029 ( 0.309 -0.309 1.923) 1.972 12.114 ( -1.545 1.545 0.627) 2.273 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -0.928 0.928 -7.515) 7.629 2.407 ( -7.384 7.384 11.663) 15.655 2.557 ( -7.190 7.190 6.419) 12.025 2.670 ( 8.905 -8.905 -8.697) 15.305 3.134 ( -4.538 4.538 1.474) 6.585 3.234 ( -1.226 1.226 -16.773) 16.863 3.444 ( -9.611 9.611 -1.441) 13.668 3.786 ( -4.666 4.666 -9.920) 11.915 3.795 ( -4.015 4.015 -7.067) 9.065 3.991 ( -3.779 3.779 -4.700) 7.117 4.501 ( -5.217 5.217 2.991) 7.961 4.656 ( -10.128 10.128 0.830) 14.347 4.917 ( -0.357 0.357 -0.539) 0.738 5.082 ( -0.817 0.817 2.020) 2.328 5.174 ( 10.296 -10.296 -0.330) 14.565 5.243 ( 4.509 -4.509 9.662) 11.577 5.327 ( 9.786 -9.786 -2.812) 14.122 5.554 ( 5.802 -5.802 12.401) 14.870 5.573 ( 5.431 -5.431 13.433) 15.474 5.690 ( 8.630 -8.630 3.848) 12.796 6.558 ( 0.139 -0.139 -3.881) 3.885 6.674 ( 3.652 -3.652 -0.721) 5.215 7.283 ( 3.137 -3.137 6.770) 8.095 7.459 ( -2.461 2.461 -3.117) 4.672 7.487 ( -2.387 2.387 -2.080) 3.965 7.682 ( 0.453 -0.453 -5.214) 5.254 7.791 ( -1.823 1.823 0.475) 2.622 7.795 ( -1.100 1.100 -0.120) 1.561 7.924 ( -0.919 0.919 -5.362) 5.518 7.979 ( -2.577 2.577 1.451) 3.923 8.018 ( 0.706 -0.706 -0.286) 1.038 8.071 ( -0.426 0.426 -0.017) 0.603 8.208 ( -3.130 3.130 -4.012) 5.974 8.221 ( -1.207 1.207 -3.741) 4.113 9.911 ( 0.506 -0.506 -0.499) 0.872 10.342 ( -3.778 3.778 -8.443) 9.992 11.793 ( -0.095 0.095 0.686) 0.699 11.818 ( 0.640 -0.640 0.440) 1.007 11.829 ( -0.640 0.640 -0.405) 0.991 11.848 ( 0.128 -0.128 -1.144) 1.158 12.038 ( 0.640 -0.640 1.678) 1.906 12.139 ( -0.782 0.782 -0.822) 1.378 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 5.514 -5.514 -6.961) 10.452 2.277 ( 17.182 -17.182 -5.470) 24.907 2.664 ( -5.505 5.505 6.117) 9.901 2.829 ( -8.949 8.949 5.030) 13.619 3.094 ( -2.058 2.058 -14.884) 15.166 3.128 ( 4.356 -4.356 -1.669) 6.382 3.617 ( -5.134 5.134 1.584) 7.431 3.808 ( -3.779 3.779 -4.403) 6.924 3.824 ( -6.315 6.315 -6.321) 10.941 4.078 ( -5.280 5.280 -0.616) 7.492 4.471 ( 17.755 -17.755 0.112) 25.110 4.620 ( 6.970 -6.970 -7.508) 12.391 4.947 ( 2.253 -2.253 0.796) 3.284 4.998 ( 2.317 -2.317 1.610) 3.651 5.050 ( -3.261 3.261 0.909) 4.701 5.072 ( 9.699 -9.699 -2.240) 13.899 5.246 ( -6.915 6.915 2.888) 10.197 5.527 ( 3.988 -3.988 6.017) 8.247 5.549 ( 5.278 -5.278 5.136) 9.061 5.983 ( -12.450 12.450 15.157) 23.233 6.623 ( -7.407 7.407 -0.049) 10.476 6.687 ( -3.423 3.423 2.520) 5.457 7.276 ( 3.184 -3.184 4.620) 6.451 7.468 ( -0.770 0.770 -2.207) 2.461 7.505 ( -1.038 1.038 -1.487) 2.090 7.633 ( -1.278 1.278 -4.839) 5.165 7.778 ( 2.065 -2.065 -0.180) 2.925 7.804 ( 0.206 -0.206 -0.551) 0.623 7.898 ( -2.480 2.480 -4.718) 5.878 7.972 ( 2.933 -2.933 -0.013) 4.147 8.052 ( -2.198 2.198 0.813) 3.213 8.122 ( -0.694 0.694 4.250) 4.362 8.216 ( -2.644 2.644 -3.830) 5.353 8.257 ( -3.896 3.896 -1.590) 5.735 9.938 ( -2.803 2.803 0.904) 4.066 10.407 ( -7.445 7.445 -2.751) 10.882 11.807 ( -0.240 0.240 1.078) 1.130 11.815 ( 0.272 -0.272 0.808) 0.894 11.834 ( -0.096 0.096 -1.220) 1.227 11.836 ( -0.504 0.504 -0.651) 0.965 12.037 ( 0.919 -0.919 1.255) 1.807 12.130 ( 0.497 -0.497 -1.272) 1.453 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 20.085 -20.085 -0.000) 28.405 1.861 ( 11.720 -11.720 -0.000) 16.575 2.783 ( -2.087 2.087 0.000) 2.951 2.979 ( 6.826 -6.826 -0.000) 9.653 3.005 ( -4.074 4.074 0.000) 5.762 3.041 ( -1.355 1.355 0.000) 1.917 3.644 ( 3.887 -3.887 -0.000) 5.497 3.733 ( 29.481 -29.481 -0.000) 41.693 3.887 ( -1.593 1.593 0.000) 2.253 3.908 ( 3.875 -3.875 -0.000) 5.480 4.132 ( 1.385 -1.385 -0.000) 1.959 4.558 ( -0.833 0.833 0.000) 1.178 4.854 ( 7.732 -7.732 -0.000) 10.935 4.928 ( 5.969 -5.969 -0.000) 8.442 4.957 ( -5.458 5.458 0.000) 7.719 5.258 ( -11.525 11.525 0.000) 16.298 5.461 ( -8.917 8.917 0.000) 12.610 5.509 ( -0.175 0.175 0.000) 0.248 5.560 ( -4.606 4.606 0.000) 6.514 6.372 ( -15.021 15.021 0.000) 21.243 6.835 ( -10.585 10.585 0.000) 14.970 6.839 ( -8.332 8.332 0.000) 11.784 7.254 ( 0.757 -0.757 -0.000) 1.071 7.436 ( 2.337 -2.337 -0.000) 3.305 7.497 ( 0.952 -0.952 -0.000) 1.347 7.641 ( -1.910 1.910 0.000) 2.701 7.713 ( 3.574 -3.574 -0.000) 5.055 7.780 ( 1.705 -1.705 -0.000) 2.411 7.892 ( 4.195 -4.195 -0.000) 5.933 7.956 ( -4.780 4.780 0.000) 6.760 8.093 ( -1.236 1.236 0.000) 1.748 8.143 ( 0.247 -0.247 -0.000) 0.350 8.267 ( -3.030 3.030 0.000) 4.285 8.324 ( -2.566 2.566 0.000) 3.628 10.049 ( -6.636 6.636 0.000) 9.384 10.582 ( -9.201 9.201 0.000) 13.012 11.819 ( 0.001 -0.001 -0.000) 0.001 11.822 ( -0.022 0.022 0.000) 0.031 11.830 ( -0.624 0.624 0.000) 0.883 11.839 ( -0.358 0.358 0.000) 0.507 12.022 ( 1.227 -1.227 -0.000) 1.735 12.094 ( 1.973 -1.973 -0.000) 2.791 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.000 0.000 21.960) 21.960 1.791 ( -0.000 0.000 21.960) 21.960 2.708 ( 0.000 -0.000 -8.837) 8.837 2.708 ( 0.000 -0.000 -8.837) 8.837 2.716 ( -0.000 0.000 1.453) 1.453 2.818 ( 0.000 -0.000 -3.927) 3.927 3.618 ( -0.000 0.000 6.315) 6.315 3.745 ( -0.000 0.000 4.311) 4.311 3.774 ( -0.000 0.000 19.536) 19.536 3.817 ( 0.000 -0.000 -11.854) 11.854 3.817 ( 0.000 -0.000 -11.854) 11.854 4.394 ( 0.000 -0.000 -10.539) 10.539 5.057 ( -0.000 0.000 3.537) 3.537 5.057 ( -0.000 0.000 3.537) 3.537 5.097 ( -0.000 0.000 2.805) 2.805 5.570 ( -0.000 0.000 15.857) 15.857 5.570 ( -0.000 0.000 15.857) 15.857 5.725 ( 0.000 -0.000 -4.800) 4.800 5.749 ( 0.000 -0.000 -6.758) 6.758 6.292 ( 0.000 -0.000 -20.218) 20.218 7.096 ( 0.000 -0.000 -5.483) 5.483 7.096 ( 0.000 -0.000 -5.483) 5.483 7.294 ( -0.000 0.000 8.149) 8.149 7.321 ( -0.000 0.000 0.356) 0.356 7.321 ( -0.000 0.000 0.356) 0.356 7.524 ( -0.000 0.000 3.911) 3.911 7.595 ( 0.000 -0.000 -7.337) 7.337 7.899 ( 0.000 -0.000 -1.763) 1.763 7.947 ( 0.000 -0.000 -7.751) 7.751 7.951 ( -0.000 0.000 2.268) 2.268 7.951 ( -0.000 0.000 2.268) 2.268 8.116 ( 0.000 -0.000 -12.683) 12.683 8.182 ( 0.000 -0.000 -2.190) 2.190 8.182 ( 0.000 -0.000 -2.190) 2.190 10.024 ( 0.000 -0.000 -7.513) 7.513 10.443 ( 0.000 -0.000 -16.170) 16.170 11.789 ( -0.000 0.000 0.081) 0.081 11.789 ( -0.000 0.000 0.081) 0.081 11.870 ( 0.000 -0.000 -1.055) 1.055 11.870 ( 0.000 -0.000 -1.055) 1.055 12.030 ( -0.000 0.000 2.138) 2.138 12.073 ( -0.000 0.000 1.866) 1.866 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -3.611 3.611 15.121) 15.960 2.082 ( -5.883 5.883 17.544) 19.417 2.520 ( 4.106 -4.106 -7.518) 9.500 2.644 ( -3.469 3.469 -10.190) 11.310 2.802 ( -6.321 6.321 1.680) 9.096 2.946 ( -11.131 11.131 -3.828) 16.200 3.513 ( 9.689 -9.689 -8.522) 16.136 3.652 ( -1.735 1.735 -1.358) 2.804 3.692 ( -0.588 0.588 -11.034) 11.065 3.863 ( -4.282 4.282 -6.611) 8.965 4.062 ( -8.147 8.147 11.922) 16.579 4.324 ( -4.023 4.023 -7.149) 9.136 5.032 ( 3.050 -3.050 -0.809) 4.389 5.070 ( -0.157 0.157 0.103) 0.244 5.223 ( -0.838 0.838 18.263) 18.302 5.604 ( 6.726 -6.726 -3.308) 10.071 5.639 ( 3.835 -3.835 -3.698) 6.565 5.742 ( 2.329 -2.329 17.212) 17.525 5.746 ( 2.007 -2.007 17.545) 17.773 6.057 ( 2.353 -2.353 -17.604) 17.916 6.894 ( 11.205 -11.205 -4.411) 16.449 6.963 ( 6.623 -6.623 -4.202) 10.265 7.334 ( -0.995 0.995 -0.203) 1.421 7.350 ( -2.626 2.626 -0.250) 3.722 7.407 ( 0.221 -0.221 8.479) 8.485 7.596 ( -4.804 4.804 -2.061) 7.100 7.632 ( -4.474 4.474 3.971) 7.470 7.836 ( 3.023 -3.023 -3.489) 5.518 7.879 ( -1.462 1.462 -4.775) 5.204 7.919 ( 0.925 -0.925 -6.295) 6.429 7.968 ( -1.507 1.507 -3.124) 3.782 8.006 ( -2.011 2.011 -8.380) 8.849 8.166 ( 0.394 -0.394 -0.452) 0.718 8.185 ( -1.000 1.000 -0.578) 1.528 9.959 ( 0.743 -0.743 -2.291) 2.520 10.271 ( 0.014 -0.014 -14.204) 14.204 11.792 ( 0.010 -0.010 0.484) 0.484 11.798 ( -0.499 0.499 0.321) 0.775 11.851 ( 0.545 -0.545 -0.918) 1.198 11.856 ( 0.145 -0.145 -1.226) 1.243 12.052 ( 0.007 -0.007 1.776) 1.776 12.095 ( -0.704 0.704 0.438) 1.087 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 0.288 -0.288 -1.432) 1.489 2.391 ( -6.325 6.325 12.879) 15.680 2.480 ( -4.165 4.165 2.601) 6.439 2.627 ( -4.216 4.216 -9.193) 10.957 3.005 ( -8.624 8.624 2.608) 12.471 3.173 ( -12.770 12.770 -2.595) 18.245 3.187 ( 10.374 -10.374 -9.013) 17.219 3.620 ( -1.950 1.950 -6.653) 7.202 3.681 ( -1.823 1.823 -1.426) 2.946 3.853 ( -3.326 3.326 -5.780) 7.453 4.345 ( -9.497 9.497 2.362) 13.637 4.443 ( -10.130 10.130 -0.553) 14.337 4.944 ( 3.245 -3.245 -0.676) 4.639 5.079 ( -0.498 0.498 0.387) 0.804 5.395 ( 9.802 -9.802 -0.863) 13.889 5.456 ( 1.504 -1.504 16.331) 16.469 5.487 ( 7.149 -7.149 -2.114) 10.329 5.782 ( 4.393 -4.393 0.916) 6.280 5.830 ( 5.044 -5.044 10.185) 12.435 5.842 ( 4.746 -4.746 -0.662) 6.744 6.607 ( 9.221 -9.221 -3.008) 13.383 6.772 ( 6.599 -6.599 -1.729) 9.491 7.354 ( -1.828 1.828 -1.307) 2.897 7.405 ( -3.024 3.024 -1.309) 4.473 7.454 ( 2.762 -2.762 6.297) 7.410 7.670 ( 1.257 -1.257 -1.803) 2.532 7.748 ( -2.019 2.019 -1.156) 3.080 7.760 ( -2.810 2.810 2.917) 4.930 7.843 ( -0.815 0.815 -6.501) 6.602 7.916 ( -3.886 3.886 -0.261) 5.502 7.967 ( -2.857 2.857 -4.368) 5.950 8.001 ( -3.101 3.101 -2.936) 5.277 8.151 ( 0.551 -0.551 -0.256) 0.821 8.192 ( 0.017 -0.017 -0.406) 0.406 9.937 ( 1.466 -1.466 1.421) 2.514 10.168 ( -3.099 3.099 -8.634) 9.683 11.800 ( -0.078 0.078 0.707) 0.716 11.813 ( -0.514 0.514 0.195) 0.752 11.832 ( 0.447 -0.447 -0.329) 0.713 11.839 ( 0.204 -0.204 -1.062) 1.100 12.066 ( 0.375 -0.375 1.279) 1.384 12.112 ( -0.911 0.911 -0.549) 1.401 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 2.132 -2.132 -0.000) 3.015 2.561 ( 8.495 -8.495 -0.000) 12.013 2.598 ( -5.253 5.253 0.000) 7.429 2.656 ( -8.816 8.816 0.000) 12.467 2.966 ( 1.335 -1.335 -0.000) 1.888 3.153 ( -2.535 2.535 0.000) 3.585 3.439 ( -11.614 11.614 0.000) 16.424 3.649 ( -4.678 4.678 0.000) 6.616 3.709 ( -2.542 2.542 0.000) 3.595 3.935 ( -6.306 6.306 0.000) 8.918 4.530 ( -5.854 5.854 0.000) 8.279 4.649 ( -5.947 5.947 0.000) 8.411 4.914 ( -1.314 1.314 0.000) 1.858 5.118 ( -3.640 3.640 0.000) 5.147 5.171 ( 9.767 -9.767 -0.000) 13.812 5.263 ( 17.844 -17.844 -0.000) 25.235 5.287 ( 9.881 -9.881 -0.000) 13.974 5.716 ( 8.029 -8.029 -0.000) 11.354 5.737 ( 7.825 -7.825 -0.000) 11.067 5.862 ( -7.170 7.170 0.000) 10.139 6.501 ( -1.604 1.604 0.000) 2.268 6.673 ( 1.482 -1.482 -0.000) 2.096 7.379 ( 1.287 -1.287 -0.000) 1.820 7.429 ( 0.418 -0.418 -0.000) 0.591 7.457 ( -2.392 2.392 0.000) 3.383 7.602 ( 1.207 -1.207 -0.000) 1.707 7.803 ( -0.410 0.410 0.000) 0.580 7.803 ( -0.320 0.320 0.000) 0.453 7.820 ( -1.506 1.506 0.000) 2.130 7.995 ( -3.133 3.133 0.000) 4.431 8.004 ( -0.818 0.818 0.000) 1.157 8.079 ( -4.787 4.787 0.000) 6.770 8.162 ( -2.798 2.798 0.000) 3.957 8.178 ( 0.848 -0.848 -0.000) 1.199 9.917 ( 0.433 -0.433 -0.000) 0.612 10.233 ( -6.381 6.381 0.000) 9.023 11.809 ( -0.293 0.293 0.000) 0.415 11.823 ( -0.378 0.378 0.000) 0.535 11.824 ( 0.241 -0.241 -0.000) 0.341 11.827 ( 0.219 -0.219 -0.000) 0.310 12.062 ( 0.651 -0.651 -0.000) 0.920 12.123 ( -0.430 0.430 0.000) 0.608 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -0.000 0.000 12.474) 12.474 2.181 ( -0.000 0.000 12.474) 12.474 2.509 ( 0.000 -0.000 -7.834) 7.834 2.509 ( 0.000 -0.000 -7.834) 7.834 2.737 ( -0.000 0.000 0.649) 0.649 2.758 ( 0.000 -0.000 -1.631) 1.631 3.583 ( 0.000 -0.000 -7.021) 7.021 3.583 ( 0.000 -0.000 -7.021) 7.021 3.627 ( -0.000 0.000 1.814) 1.814 3.722 ( 0.000 -0.000 -5.082) 5.082 4.064 ( -0.000 0.000 6.289) 6.289 4.192 ( 0.000 -0.000 -7.061) 7.061 5.060 ( 0.000 -0.000 -0.647) 0.647 5.060 ( 0.000 -0.000 -0.647) 0.647 5.435 ( -0.000 0.000 21.687) 21.687 5.644 ( 0.000 -0.000 -2.187) 2.187 5.645 ( 0.000 -0.000 -2.477) 2.477 5.875 ( 0.000 -0.000 -18.546) 18.546 5.935 ( -0.000 0.000 11.339) 11.339 5.935 ( -0.000 0.000 11.339) 11.339 7.011 ( 0.000 -0.000 -1.951) 1.951 7.011 ( 0.000 -0.000 -1.951) 1.951 7.318 ( 0.000 -0.000 -0.464) 0.464 7.318 ( 0.000 -0.000 -0.464) 0.464 7.507 ( -0.000 0.000 8.319) 8.319 7.524 ( -0.000 0.000 1.627) 1.627 7.631 ( -0.000 0.000 5.913) 5.913 7.779 ( 0.000 -0.000 -7.430) 7.430 7.815 ( 0.000 -0.000 -5.487) 5.487 7.825 ( 0.000 -0.000 -10.709) 10.709 7.925 ( 0.000 -0.000 -2.405) 2.405 7.925 ( 0.000 -0.000 -2.405) 2.405 8.177 ( -0.000 0.000 0.756) 0.756 8.177 ( -0.000 0.000 0.756) 0.756 9.965 ( -0.000 0.000 2.441) 2.441 10.127 ( 0.000 -0.000 -11.827) 11.827 11.798 ( -0.000 0.000 0.588) 0.588 11.798 ( -0.000 0.000 0.588) 0.588 11.844 ( 0.000 -0.000 -1.022) 1.022 11.844 ( 0.000 -0.000 -1.022) 1.022 12.070 ( -0.000 0.000 1.444) 1.444 12.089 ( 0.000 -0.000 -0.242) 0.242 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 2.888 -2.888 -0.000) 4.084 2.352 ( -7.759 7.759 0.000) 10.972 2.441 ( -0.139 0.139 0.000) 0.196 2.458 ( -0.541 0.541 0.000) 0.765 2.839 ( -7.518 7.518 0.000) 10.633 2.882 ( -10.753 10.753 0.000) 15.207 3.388 ( 10.611 -10.611 -0.000) 15.006 3.553 ( -0.879 0.879 0.000) 1.243 3.667 ( -0.182 0.182 0.000) 0.257 3.736 ( -3.683 3.683 0.000) 5.208 4.192 ( -5.776 5.776 0.000) 8.168 4.219 ( -8.123 8.123 0.000) 11.488 5.018 ( 3.195 -3.195 -0.000) 4.518 5.066 ( -0.725 0.725 0.000) 1.025 5.565 ( 5.891 -5.891 -0.000) 8.331 5.592 ( 3.589 -3.589 -0.000) 5.075 5.654 ( 1.500 -1.500 -0.000) 2.121 5.685 ( -1.750 1.750 0.000) 2.475 5.965 ( 3.003 -3.003 -0.000) 4.247 5.973 ( 2.445 -2.445 -0.000) 3.458 6.847 ( 11.750 -11.750 -0.000) 16.617 6.916 ( 6.709 -6.709 -0.000) 9.488 7.318 ( -0.478 0.478 0.000) 0.675 7.340 ( -2.117 2.117 0.000) 2.994 7.544 ( 0.916 -0.916 -0.000) 1.296 7.632 ( -5.325 5.325 0.000) 7.530 7.728 ( -2.241 2.241 0.000) 3.169 7.736 ( 2.382 -2.382 -0.000) 3.369 7.771 ( -0.446 0.446 0.000) 0.631 7.775 ( -5.899 5.899 0.000) 8.343 7.914 ( -0.374 0.374 0.000) 0.528 7.928 ( -1.654 1.654 0.000) 2.339 8.172 ( 0.846 -0.846 -0.000) 1.196 8.188 ( -0.378 0.378 0.000) 0.535 9.998 ( 1.852 -1.852 -0.000) 2.620 10.044 ( -2.190 2.190 0.000) 3.097 11.803 ( -0.037 0.037 0.000) 0.052 11.806 ( -0.319 0.319 0.000) 0.451 11.836 ( 0.196 -0.196 -0.000) 0.277 11.836 ( 0.153 -0.153 -0.000) 0.216 12.080 ( 0.210 -0.210 -0.000) 0.296 12.090 ( -0.639 0.639 0.000) 0.904 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -0.000 14.792 24.098) 28.276 1.526 ( -0.000 18.342 19.248) 26.587 2.770 ( -0.000 4.234 2.731) 5.039 2.807 ( -0.000 5.875 4.822) 7.601 2.868 ( 0.000 5.714 -8.073) 9.890 3.076 ( -0.000 22.155 42.303) 47.753 3.112 ( -0.000 7.744 2.978) 8.297 3.502 ( -0.000 1.298 7.802) 7.909 3.794 ( -0.000 5.801 -1.556) 6.006 3.946 ( 0.000 -1.874 0.110) 1.878 4.036 ( -0.000 5.219 3.985) 6.566 4.584 ( 0.000 -0.962 -6.120) 6.195 4.802 ( -0.000 -1.095 10.503) 10.560 4.842 ( -0.000 1.937 10.649) 10.824 5.188 ( 0.000 -12.079 -13.738) 18.293 5.466 ( 0.000 -5.441 -12.068) 13.238 5.507 ( 0.000 -0.788 -8.104) 8.142 5.710 ( 0.000 -10.134 -3.928) 10.869 5.758 ( 0.000 -11.599 -6.561) 13.326 6.639 ( 0.000 -8.366 -17.176) 19.105 7.055 ( 0.000 -9.831 -8.198) 12.800 7.082 ( 0.000 -11.505 -8.701) 14.424 7.283 ( 0.000 -2.700 -2.599) 3.748 7.348 ( -0.000 5.196 1.776) 5.491 7.377 ( -0.000 8.302 -0.353) 8.310 7.600 ( -0.000 5.919 -0.549) 5.944 7.708 ( -0.000 -0.262 4.700) 4.707 7.771 ( -0.000 -3.253 4.168) 5.287 7.825 ( -0.000 0.956 6.365) 6.436 8.031 ( 0.000 4.656 -5.071) 6.885 8.060 ( 0.000 -4.166 -5.119) 6.600 8.199 ( 0.000 -3.149 -0.191) 3.155 8.276 ( 0.000 2.158 -3.498) 4.110 8.333 ( 0.000 0.921 -3.608) 3.724 10.193 ( 0.000 -5.641 -11.073) 12.427 10.739 ( 0.000 -4.983 -13.457) 14.349 11.805 ( 0.000 0.707 -0.863) 1.115 11.808 ( -0.000 0.879 -0.854) 1.226 11.862 ( 0.000 -1.655 0.281) 1.678 11.863 ( 0.000 -1.440 0.314) 1.474 11.994 ( -0.000 1.259 2.004) 2.367 12.040 ( -0.000 2.601 3.337) 4.231 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -7.308 15.760 19.228) 25.913 1.910 ( -6.821 11.786 14.691) 20.032 2.704 ( 4.714 0.714 -9.431) 10.567 2.886 ( -7.145 1.856 -8.815) 11.498 2.961 ( -4.217 9.949 3.227) 11.277 3.204 ( -5.527 -2.714 2.603) 6.685 3.548 ( 2.720 7.421 -3.870) 8.800 3.773 ( -5.171 13.477 10.473) 17.833 3.890 ( -4.064 -2.649 -7.848) 9.227 3.928 ( -6.199 17.703 20.947) 28.117 4.099 ( -0.133 3.424 -2.762) 4.401 4.536 ( -1.931 2.195 -3.459) 4.529 4.930 ( -0.144 0.493 10.742) 10.754 4.951 ( 0.443 -1.087 4.175) 4.337 5.004 ( 0.373 -4.457 1.175) 4.624 5.294 ( 3.250 -8.699 3.245) 9.837 5.419 ( 6.114 -7.616 -2.877) 10.181 5.505 ( 6.380 -3.073 0.120) 7.083 5.596 ( 0.865 -8.927 -4.359) 9.972 6.282 ( 10.030 -12.830 -17.424) 23.850 6.800 ( 6.396 -9.200 -8.878) 14.296 6.856 ( 2.845 -11.129 -6.309) 13.106 7.248 ( 3.583 -0.268 2.684) 4.485 7.436 ( -3.141 3.597 0.392) 4.791 7.459 ( -2.841 4.947 -1.932) 6.023 7.662 ( -5.550 1.146 -1.477) 5.857 7.743 ( 0.799 -0.317 3.822) 3.918 7.782 ( -0.253 1.132 0.202) 1.177 7.904 ( -0.364 2.295 3.991) 4.618 7.970 ( -2.352 -3.487 -3.907) 5.741 8.038 ( 0.640 2.785 -2.461) 3.772 8.152 ( 2.460 -2.124 -0.843) 3.358 8.251 ( -2.050 0.198 -4.829) 5.249 8.295 ( -0.896 0.353 -5.281) 5.368 10.024 ( 1.700 -4.449 -7.009) 8.474 10.540 ( -0.377 -4.539 -12.413) 13.222 11.797 ( 0.811 0.589 -0.406) 1.081 11.818 ( -0.758 0.654 -0.508) 1.123 11.836 ( 0.975 -1.112 0.098) 1.482 11.860 ( -0.818 -1.190 -0.200) 1.458 12.018 ( 1.012 0.760 1.687) 2.109 12.103 ( -1.598 1.850 1.483) 2.859 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( -10.849 4.272 7.192) 13.699 2.339 ( -5.559 13.747 10.877) 18.390 2.548 ( 1.758 -0.127 -7.043) 7.260 2.754 ( 6.060 -8.713 -9.354) 14.147 3.133 ( -2.957 5.531 2.182) 6.641 3.272 ( -13.749 -2.332 -4.896) 14.780 3.529 ( -0.670 4.554 -8.853) 9.978 3.832 ( -8.464 -0.876 -10.578) 13.575 3.854 ( -6.178 1.457 -5.226) 8.222 4.050 ( -1.372 -0.001 -6.685) 6.825 4.471 ( -2.995 9.647 8.278) 13.060 4.640 ( -9.167 10.481 0.506) 13.934 4.926 ( 0.102 1.199 0.056) 1.205 5.077 ( -1.191 0.939 17.380) 17.446 5.090 ( -1.114 6.718 5.564) 8.794 5.154 ( 6.640 -12.159 0.319) 13.858 5.284 ( 3.515 -8.627 5.018) 10.581 5.467 ( 8.128 -0.008 6.732) 10.553 5.506 ( 8.655 0.159 7.638) 11.545 5.785 ( 21.098 -13.452 -9.932) 26.921 6.600 ( 1.519 -3.072 -5.376) 6.375 6.679 ( 3.257 -5.018 -1.614) 6.197 7.247 ( 5.169 0.229 5.364) 7.452 7.481 ( -3.057 0.901 -2.588) 4.106 7.499 ( -2.880 1.308 -2.555) 4.066 7.693 ( -4.777 -1.601 -2.370) 5.568 7.779 ( -1.346 1.306 -0.083) 1.877 7.805 ( -0.655 1.492 0.367) 1.671 7.953 ( -4.751 -1.448 -2.648) 5.629 7.968 ( -0.554 2.557 1.944) 3.260 8.015 ( 1.991 0.210 -1.802) 2.694 8.090 ( 2.908 -1.391 -0.371) 3.245 8.235 ( -3.831 0.306 -4.043) 5.578 8.254 ( -2.305 -0.517 -4.887) 5.428 9.923 ( 1.027 -1.623 -2.104) 2.849 10.406 ( -4.170 -1.863 -9.089) 10.172 11.793 ( 0.521 0.332 0.119) 0.629 11.814 ( 0.943 -0.557 0.616) 1.257 11.833 ( -0.884 0.502 -0.686) 1.226 11.852 ( -0.534 -0.669 -0.557) 1.021 12.028 ( 1.309 0.237 1.475) 1.986 12.141 ( -1.377 0.664 -0.223) 1.545 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -0.000 9.072 16.461) 18.796 1.928 ( -0.000 11.776 20.656) 23.777 2.644 ( 0.000 0.406 -11.185) 11.193 2.692 ( 0.000 -0.681 -7.681) 7.711 2.847 ( -0.000 10.604 2.029) 10.796 3.105 ( -0.000 15.333 -2.886) 15.602 3.537 ( 0.000 -8.964 -4.600) 10.076 3.683 ( -0.000 4.566 -2.718) 5.314 3.786 ( 0.000 -2.248 -11.002) 11.229 3.960 ( -0.000 16.541 23.592) 28.813 3.990 ( 0.000 6.380 -6.436) 9.063 4.431 ( 0.000 3.710 -7.043) 7.960 5.014 ( 0.000 -4.220 1.013) 4.340 5.037 ( -0.000 -1.065 4.858) 4.973 5.079 ( -0.000 -1.163 7.342) 7.434 5.503 ( -0.000 -6.484 15.500) 16.801 5.538 ( -0.000 -4.244 10.407) 11.239 5.627 ( 0.000 -8.247 -4.109) 9.214 5.632 ( 0.000 -6.090 -0.604) 6.120 6.231 ( 0.000 -5.701 -18.336) 19.201 6.900 ( 0.000 -13.223 -7.242) 15.077 6.920 ( 0.000 -11.596 -4.918) 12.596 7.315 ( -0.000 0.593 5.318) 5.351 7.370 ( -0.000 4.264 -0.778) 4.334 7.383 ( -0.000 4.003 1.430) 4.251 7.587 ( -0.000 2.567 -0.958) 2.740 7.705 ( -0.000 7.090 -1.333) 7.214 7.835 ( 0.000 -4.017 0.630) 4.067 7.916 ( -0.000 0.485 0.413) 0.637 7.944 ( 0.000 -3.559 -5.342) 6.419 7.988 ( -0.000 2.778 -0.678) 2.860 8.143 ( 0.000 2.806 -9.032) 9.458 8.174 ( 0.000 -0.940 -1.334) 1.632 8.218 ( 0.000 1.597 -4.407) 4.688 9.996 ( 0.000 -2.310 -5.976) 6.407 10.422 ( 0.000 -2.026 -14.893) 15.031 11.795 ( -0.000 0.464 -0.037) 0.465 11.798 ( -0.000 0.687 -0.055) 0.689 11.858 ( 0.000 -0.992 -0.607) 1.163 11.859 ( 0.000 -0.901 -0.677) 1.127 12.036 ( -0.000 0.488 1.824) 1.888 12.091 ( -0.000 1.356 1.243) 1.839 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -4.552 3.767 8.203) 10.109 2.281 ( -2.680 11.956 13.023) 17.880 2.487 ( 2.275 0.425 -6.812) 7.194 2.673 ( -8.175 -0.593 -9.387) 12.462 3.030 ( -3.132 11.968 3.429) 12.837 3.214 ( -1.339 -0.046 -0.770) 1.546 3.350 ( 3.807 3.986 -11.843) 13.063 3.628 ( -7.381 -2.137 -11.997) 14.247 3.736 ( -1.978 2.724 -3.134) 4.600 3.942 ( -0.706 1.657 -8.905) 9.086 4.357 ( -4.575 15.843 7.069) 17.942 4.469 ( -4.868 7.315 -2.191) 9.056 4.952 ( 1.759 -3.115 0.680) 3.641 5.072 ( -0.425 1.955 0.737) 2.132 5.259 ( -0.692 2.284 20.756) 20.893 5.377 ( 7.277 -13.018 -1.248) 14.966 5.456 ( 0.865 -11.535 -0.755) 11.592 5.662 ( 3.651 -2.652 14.348) 15.041 5.699 ( 3.761 -1.738 13.199) 13.834 5.947 ( 7.800 -7.365 -12.464) 16.445 6.643 ( 6.659 -9.022 -4.877) 12.228 6.756 ( 1.490 -8.701 -3.150) 9.372 7.368 ( 2.740 1.386 4.907) 5.788 7.402 ( -2.235 1.828 -1.937) 3.477 7.427 ( -0.604 1.164 0.465) 1.391 7.635 ( -5.153 0.510 -0.312) 5.187 7.767 ( 2.272 -1.220 -2.650) 3.698 7.783 ( -0.332 3.918 1.785) 4.318 7.871 ( -4.615 -2.087 -6.072) 7.907 7.939 ( -0.531 3.007 -0.030) 3.054 8.004 ( -0.286 2.091 -1.566) 2.628 8.075 ( -0.123 2.192 -7.059) 7.393 8.158 ( -0.746 -0.329 -1.428) 1.644 8.196 ( -0.873 -0.227 -2.290) 2.462 9.935 ( 1.120 -1.204 -0.696) 1.785 10.265 ( -2.501 -0.764 -11.970) 12.253 11.797 ( 0.431 0.406 0.435) 0.735 11.812 ( -0.679 0.680 0.040) 0.961 11.835 ( 0.667 -0.781 -0.271) 1.062 11.846 ( -0.298 -0.641 -0.931) 1.169 12.054 ( 0.711 0.181 1.583) 1.745 12.115 ( -1.009 0.889 -0.259) 1.369 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 4.443 0.534 -5.392) 7.007 2.467 ( -8.655 -0.157 8.493) 12.127 2.571 ( 5.294 -8.786 -5.335) 11.562 2.603 ( -9.100 5.654 0.605) 10.730 3.092 ( 2.183 2.925 -7.008) 7.901 3.171 ( 0.831 2.033 0.704) 2.307 3.414 ( -9.667 5.021 -0.568) 10.908 3.604 ( -11.256 -0.047 -8.227) 13.942 3.753 ( -1.756 2.035 -2.958) 3.996 3.929 ( -6.678 2.800 -3.284) 7.951 4.517 ( -3.245 2.105 0.407) 3.890 4.588 ( -7.405 -0.104 -2.733) 7.894 4.974 ( 0.821 2.465 2.369) 3.516 5.114 ( -2.691 2.738 -0.964) 3.958 5.160 ( 9.861 -3.644 0.067) 10.513 5.292 ( 7.057 -6.760 1.193) 9.845 5.372 ( 16.022 -4.851 1.334) 16.793 5.687 ( 8.413 -4.575 7.591) 12.221 5.715 ( 8.262 -3.893 6.735) 11.348 5.799 ( -3.323 4.103 8.368) 9.894 6.527 ( -0.365 1.646 -1.428) 2.210 6.668 ( 0.467 -1.097 -0.043) 1.193 7.388 ( 5.875 -0.090 5.179) 7.833 7.418 ( -2.590 0.351 -1.478) 3.003 7.441 ( -3.282 -0.322 -2.030) 3.873 7.633 ( 0.875 -0.338 -2.989) 3.132 7.756 ( -3.821 -0.083 0.223) 3.829 7.824 ( 1.562 0.442 0.716) 1.774 7.843 ( -3.921 0.357 -6.045) 7.214 7.988 ( -1.720 0.272 0.635) 1.854 8.009 ( -0.211 1.424 -0.053) 1.441 8.070 ( -4.083 2.218 -1.328) 4.833 8.164 ( -2.229 0.693 -1.174) 2.613 8.178 ( -1.386 -0.193 -1.954) 2.403 9.919 ( 1.200 0.011 1.028) 1.580 10.231 ( -8.037 2.320 -5.537) 10.031 11.803 ( 0.171 0.046 0.701) 0.723 11.823 ( -0.311 0.117 -0.220) 0.398 11.824 ( 0.285 -0.134 0.198) 0.372 11.834 ( -0.286 0.125 -0.825) 0.882 12.059 ( 1.100 -0.241 1.142) 1.604 12.125 ( -0.849 0.113 -0.886) 1.233 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 8.131 -3.777 -0.000) 8.966 2.251 ( 17.335 -16.389 -0.000) 23.856 2.672 ( -7.437 1.645 0.000) 7.617 2.698 ( -15.677 -2.766 0.000) 15.919 3.092 ( 3.968 -8.885 -0.000) 9.731 3.126 ( 2.361 10.590 0.000) 10.851 3.550 ( -10.281 -3.599 0.000) 10.892 3.706 ( -13.098 2.590 0.000) 13.351 3.777 ( -3.810 -0.053 0.000) 3.810 4.037 ( -8.514 1.876 0.000) 8.718 4.425 ( 14.886 -22.341 -0.000) 26.846 4.535 ( -2.250 -4.405 -0.000) 4.946 4.931 ( -0.175 -0.800 -0.000) 0.819 5.064 ( 13.873 0.865 -0.000) 13.900 5.075 ( 6.988 -5.678 -0.000) 9.004 5.234 ( 7.213 14.040 0.000) 15.784 5.320 ( -2.153 12.130 0.000) 12.319 5.578 ( 7.314 -3.314 -0.000) 8.030 5.606 ( 8.986 -2.961 -0.000) 9.461 6.053 ( -13.024 9.618 0.000) 16.191 6.637 ( -6.820 9.826 0.000) 11.961 6.715 ( -3.343 5.812 0.000) 6.705 7.334 ( 6.582 -1.465 -0.000) 6.743 7.440 ( -1.882 -0.770 0.000) 2.034 7.451 ( -3.640 -2.565 0.000) 4.453 7.614 ( -0.624 0.875 0.000) 1.075 7.782 ( 1.270 -0.541 -0.000) 1.380 7.799 ( 0.664 -1.375 -0.000) 1.527 7.862 ( -4.258 2.994 0.000) 5.205 7.962 ( 1.432 -3.080 -0.000) 3.396 8.045 ( -1.864 -0.434 0.000) 1.914 8.153 ( -0.290 -0.189 0.000) 0.346 8.160 ( -6.485 1.879 0.000) 6.752 8.225 ( -5.046 1.418 0.000) 5.241 9.941 ( -2.527 2.256 0.000) 3.388 10.352 ( -11.330 4.366 0.000) 12.142 11.807 ( -0.287 -0.528 -0.000) 0.601 11.814 ( -0.209 -0.736 -0.000) 0.765 11.834 ( 0.100 1.065 0.000) 1.070 11.838 ( -0.203 0.848 0.000) 0.872 12.048 ( 1.254 -0.604 -0.000) 1.391 12.118 ( 0.223 -0.872 -0.000) 0.900 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 0.000 1.824 9.257) 9.435 2.279 ( -0.000 8.003 8.502) 11.676 2.441 ( -0.000 -2.140 -4.464) 4.950 2.524 ( 0.000 1.263 -6.590) 6.710 2.907 ( -0.000 13.536 3.871) 14.079 3.016 ( 0.000 17.226 -5.127) 17.973 3.408 ( -0.000 -10.563 -3.311) 11.070 3.485 ( -0.000 -5.132 -9.494) 10.793 3.690 ( -0.000 2.842 1.455) 3.192 3.812 ( -0.000 3.277 -8.543) 9.150 4.231 ( -0.000 13.264 4.874) 14.131 4.312 ( -0.000 9.538 -3.851) 10.286 5.019 ( 0.000 -3.341 0.831) 3.443 5.049 ( 0.000 -0.331 -1.405) 1.443 5.460 ( 0.000 2.227 21.076) 21.193 5.538 ( -0.000 -9.058 -1.676) 9.211 5.541 ( 0.000 -9.004 -1.845) 9.191 5.851 ( -0.000 -2.331 -10.478) 10.734 5.877 ( 0.000 -4.722 11.148) 12.107 5.899 ( 0.000 -2.863 4.343) 5.202 6.802 ( 0.000 -13.384 -1.244) 13.442 6.831 ( 0.000 -11.717 -3.135) 12.129 7.342 ( 0.000 1.741 -1.106) 2.063 7.345 ( 0.000 1.974 -1.097) 2.259 7.531 ( 0.000 0.499 8.975) 8.989 7.580 ( 0.000 2.376 1.503) 2.812 7.749 ( 0.000 7.865 4.617) 9.120 7.776 ( 0.000 -2.518 -8.078) 8.461 7.778 ( 0.000 -2.677 -4.881) 5.567 7.875 ( 0.000 5.999 -4.094) 7.263 7.946 ( 0.000 2.247 -2.404) 3.291 7.954 ( 0.000 2.132 -5.455) 5.856 8.171 ( 0.000 -0.828 0.683) 1.074 8.180 ( -0.000 -0.081 -0.217) 0.232 9.961 ( 0.000 -0.259 3.071) 3.082 10.125 ( 0.000 -0.212 -11.356) 11.358 11.802 ( -0.000 0.323 0.567) 0.653 11.804 ( -0.000 0.466 0.467) 0.660 11.839 ( -0.000 -0.442 -0.839) 0.948 11.840 ( -0.000 -0.406 -0.845) 0.938 12.073 ( -0.000 0.257 1.496) 1.518 12.097 ( -0.000 0.569 -0.570) 0.806 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 6.835 1.133 -0.000) 6.928 2.408 ( -10.745 -0.129 0.000) 10.746 2.489 ( -2.458 2.569 0.000) 3.556 2.551 ( -6.294 4.815 0.000) 7.925 3.102 ( 0.069 12.198 0.000) 12.198 3.162 ( 6.456 -0.431 -0.000) 6.470 3.209 ( -1.020 7.762 0.000) 7.828 3.463 ( -11.236 -5.283 0.000) 12.416 3.723 ( 2.407 2.305 -0.000) 3.333 3.805 ( -5.050 2.734 0.000) 5.743 4.403 ( -2.885 10.275 0.000) 10.672 4.449 ( -7.004 8.815 0.000) 11.259 4.979 ( 4.040 1.615 -0.000) 4.351 5.057 ( -2.936 -0.330 0.000) 2.955 5.359 ( 7.365 -11.442 -0.000) 13.608 5.433 ( 1.703 -9.380 -0.000) 9.533 5.603 ( 9.666 -3.181 -0.000) 10.176 5.738 ( -4.742 3.011 0.000) 5.617 5.864 ( 4.205 -5.351 -0.000) 6.806 5.874 ( 3.397 -5.373 -0.000) 6.356 6.596 ( 8.670 -7.582 -0.000) 11.518 6.716 ( -0.200 -7.764 -0.000) 7.766 7.352 ( -1.143 1.983 0.000) 2.289 7.381 ( -3.491 0.963 0.000) 3.621 7.531 ( 6.974 -0.596 -0.000) 7.000 7.647 ( 1.411 -1.269 -0.000) 1.898 7.709 ( -5.571 -0.135 0.000) 5.573 7.748 ( -4.932 -1.429 0.000) 5.135 7.841 ( 3.282 3.655 0.000) 4.912 7.941 ( -4.233 6.443 0.000) 7.709 7.956 ( -0.456 3.786 0.000) 3.814 7.971 ( -3.095 1.657 0.000) 3.511 8.155 ( 1.060 -0.599 -0.000) 1.218 8.177 ( -0.762 -1.466 -0.000) 1.652 9.967 ( 4.096 -0.918 -0.000) 4.197 10.087 ( -6.525 1.679 0.000) 6.738 11.808 ( 0.225 0.373 0.000) 0.435 11.815 ( -0.354 0.478 0.000) 0.595 11.829 ( 0.105 -0.339 -0.000) 0.355 11.829 ( 0.037 -0.452 -0.000) 0.454 12.079 ( 0.993 0.018 -0.000) 0.993 12.104 ( -1.161 0.494 0.000) 1.262 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 0.000 -0.160 6.547) 6.549 2.397 ( -0.000 1.009 -10.436) 10.485 2.509 ( 0.000 7.481 4.446) 8.703 2.537 ( -0.000 -0.857 -2.737) 2.868 3.178 ( 0.000 7.195 4.529) 8.502 3.187 ( 0.000 -6.847 5.632) 8.866 3.317 ( 0.000 4.878 -8.850) 10.106 3.407 ( -0.000 -1.258 -13.109) 13.169 3.739 ( 0.000 1.171 1.233) 1.701 3.843 ( 0.000 -0.211 -7.842) 7.845 4.485 ( 0.000 3.572 -1.378) 3.829 4.489 ( 0.000 5.940 -1.382) 6.099 4.989 ( 0.000 2.886 4.182) 5.081 5.079 ( -0.000 1.433 -3.529) 3.809 5.303 ( -0.000 -9.738 2.720) 10.111 5.329 ( -0.000 -5.367 0.315) 5.376 5.526 ( 0.000 3.559 17.618) 17.974 5.796 ( 0.000 -1.805 -4.095) 4.475 5.797 ( -0.000 -0.646 8.228) 8.253 5.830 ( 0.000 -2.561 0.475) 2.604 6.578 ( 0.000 -5.589 1.808) 5.874 6.655 ( 0.000 -2.797 -3.247) 4.285 7.376 ( -0.000 0.245 -2.439) 2.452 7.376 ( -0.000 1.119 -2.495) 2.735 7.527 ( 0.000 -0.298 9.736) 9.740 7.623 ( -0.000 1.382 1.939) 2.381 7.723 ( -0.000 -1.689 -6.083) 6.313 7.736 ( 0.000 -0.685 -6.711) 6.746 7.856 ( -0.000 1.732 4.558) 4.876 7.973 ( -0.000 2.013 0.280) 2.032 7.997 ( -0.000 0.992 -7.066) 7.135 8.009 ( 0.000 1.193 -1.709) 2.084 8.148 ( -0.000 -0.147 0.285) 0.321 8.164 ( -0.000 -1.235 -1.090) 1.648 9.957 ( 0.000 0.033 4.164) 4.165 10.114 ( -0.000 -0.815 -9.708) 9.742 11.810 ( 0.000 0.295 0.526) 0.603 11.816 ( 0.000 0.599 0.287) 0.664 11.828 ( -0.000 -0.539 -0.612) 0.816 11.829 ( -0.000 -0.438 -0.429) 0.613 12.078 ( 0.000 0.165 1.435) 1.444 12.107 ( 0.000 0.228 -1.087) 1.111 =================== 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 3/30618 10.0 4757.968 4757.968 4757.968 0.000 -0.000 -0.000 3/30618 20.0 273.130 273.130 273.130 0.000 -0.000 -0.000 3/30618 30.0 83.367 83.367 83.367 0.000 -0.000 -0.000 3/30618 40.0 42.305 42.305 42.305 0.000 -0.000 -0.000 3/30618 50.0 26.772 26.772 26.772 0.000 -0.000 -0.000 3/30618 60.0 19.125 19.125 19.125 0.000 -0.000 -0.000 3/30618 70.0 14.737 14.737 14.737 0.000 -0.000 -0.000 3/30618 80.0 11.948 11.948 11.948 0.000 -0.000 -0.000 3/30618 90.0 10.039 10.039 10.039 0.000 -0.000 -0.000 3/30618 100.0 8.659 8.659 8.659 0.000 -0.000 -0.000 3/30618 110.0 7.618 7.618 7.618 0.000 -0.000 -0.000 3/30618 120.0 6.805 6.805 6.805 0.000 -0.000 -0.000 3/30618 130.0 6.153 6.153 6.153 0.000 -0.000 -0.000 3/30618 140.0 5.619 5.619 5.619 0.000 -0.000 -0.000 3/30618 150.0 5.173 5.173 5.173 0.000 -0.000 -0.000 3/30618 160.0 4.795 4.795 4.795 0.000 -0.000 -0.000 3/30618 170.0 4.470 4.470 4.470 0.000 -0.000 -0.000 3/30618 180.0 4.187 4.187 4.187 0.000 -0.000 -0.000 3/30618 190.0 3.940 3.940 3.940 0.000 -0.000 -0.000 3/30618 200.0 3.721 3.721 3.721 0.000 -0.000 -0.000 3/30618 210.0 3.525 3.525 3.525 0.000 -0.000 -0.000 3/30618 220.0 3.350 3.350 3.350 0.000 -0.000 -0.000 3/30618 230.0 3.192 3.192 3.192 0.000 -0.000 -0.000 3/30618 240.0 3.049 3.049 3.049 0.000 -0.000 -0.000 3/30618 250.0 2.918 2.918 2.918 0.000 -0.000 -0.000 3/30618 260.0 2.798 2.798 2.798 0.000 -0.000 -0.000 3/30618 270.0 2.688 2.688 2.688 0.000 -0.000 -0.000 3/30618 280.0 2.586 2.586 2.586 0.000 -0.000 -0.000 3/30618 290.0 2.492 2.492 2.492 0.000 -0.000 -0.000 3/30618 300.0 2.405 2.405 2.405 0.000 -0.000 -0.000 3/30618 310.0 2.324 2.324 2.324 0.000 -0.000 -0.000 3/30618 320.0 2.248 2.248 2.248 0.000 -0.000 -0.000 3/30618 330.0 2.177 2.177 2.177 0.000 -0.000 -0.000 3/30618 340.0 2.110 2.110 2.110 0.000 -0.000 -0.000 3/30618 350.0 2.048 2.048 2.048 0.000 -0.000 -0.000 3/30618 360.0 1.989 1.989 1.989 0.000 -0.000 -0.000 3/30618 370.0 1.933 1.933 1.933 0.000 -0.000 -0.000 3/30618 380.0 1.881 1.881 1.881 0.000 -0.000 -0.000 3/30618 390.0 1.831 1.831 1.831 0.000 -0.000 -0.000 3/30618 400.0 1.784 1.784 1.784 0.000 -0.000 -0.000 3/30618 410.0 1.739 1.739 1.739 0.000 -0.000 -0.000 3/30618 420.0 1.697 1.697 1.697 0.000 -0.000 -0.000 3/30618 430.0 1.657 1.657 1.657 0.000 -0.000 -0.000 3/30618 440.0 1.618 1.618 1.618 0.000 -0.000 -0.000 3/30618 450.0 1.581 1.581 1.581 0.000 -0.000 -0.000 3/30618 460.0 1.546 1.546 1.546 0.000 -0.000 -0.000 3/30618 470.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/30618 480.0 1.481 1.481 1.481 0.000 -0.000 -0.000 3/30618 490.0 1.450 1.450 1.450 0.000 -0.000 -0.000 3/30618 500.0 1.420 1.420 1.420 0.000 -0.000 -0.000 3/30618 510.0 1.392 1.392 1.392 0.000 -0.000 -0.000 3/30618 520.0 1.365 1.365 1.365 0.000 -0.000 -0.000 3/30618 530.0 1.339 1.339 1.339 0.000 -0.000 -0.000 3/30618 540.0 1.313 1.313 1.313 0.000 -0.000 -0.000 3/30618 550.0 1.289 1.289 1.289 0.000 -0.000 -0.000 3/30618 560.0 1.266 1.266 1.266 0.000 -0.000 -0.000 3/30618 570.0 1.243 1.243 1.243 0.000 -0.000 -0.000 3/30618 580.0 1.222 1.222 1.222 0.000 -0.000 -0.000 3/30618 590.0 1.201 1.201 1.201 0.000 -0.000 -0.000 3/30618 600.0 1.180 1.180 1.180 0.000 -0.000 -0.000 3/30618 610.0 1.161 1.161 1.161 0.000 -0.000 -0.000 3/30618 620.0 1.142 1.142 1.142 0.000 -0.000 -0.000 3/30618 630.0 1.124 1.124 1.124 0.000 -0.000 -0.000 3/30618 640.0 1.106 1.106 1.106 0.000 -0.000 -0.000 3/30618 650.0 1.089 1.089 1.089 0.000 -0.000 -0.000 3/30618 660.0 1.072 1.072 1.072 0.000 -0.000 -0.000 3/30618 670.0 1.056 1.056 1.056 0.000 -0.000 -0.000 3/30618 680.0 1.040 1.040 1.040 0.000 -0.000 -0.000 3/30618 690.0 1.025 1.025 1.025 0.000 -0.000 -0.000 3/30618 700.0 1.010 1.010 1.010 0.000 -0.000 -0.000 3/30618 710.0 0.996 0.996 0.996 0.000 -0.000 -0.000 3/30618 720.0 0.982 0.982 0.982 0.000 -0.000 -0.000 3/30618 730.0 0.968 0.968 0.968 0.000 -0.000 -0.000 3/30618 740.0 0.955 0.955 0.955 0.000 -0.000 -0.000 3/30618 750.0 0.942 0.942 0.942 0.000 -0.000 -0.000 3/30618 760.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/30618 770.0 0.918 0.918 0.918 0.000 -0.000 -0.000 3/30618 780.0 0.906 0.906 0.906 0.000 -0.000 -0.000 3/30618 790.0 0.894 0.894 0.894 0.000 -0.000 -0.000 3/30618 800.0 0.883 0.883 0.883 0.000 -0.000 -0.000 3/30618 810.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/30618 820.0 0.861 0.861 0.861 0.000 -0.000 -0.000 3/30618 830.0 0.851 0.851 0.851 0.000 -0.000 -0.000 3/30618 840.0 0.841 0.841 0.841 0.000 -0.000 -0.000 3/30618 850.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/30618 860.0 0.821 0.821 0.821 0.000 -0.000 -0.000 3/30618 870.0 0.812 0.812 0.812 0.000 -0.000 -0.000 3/30618 880.0 0.802 0.802 0.802 0.000 -0.000 -0.000 3/30618 890.0 0.793 0.793 0.793 0.000 -0.000 -0.000 3/30618 900.0 0.784 0.784 0.784 0.000 -0.000 -0.000 3/30618 910.0 0.776 0.776 0.776 0.000 -0.000 -0.000 3/30618 920.0 0.767 0.767 0.767 0.000 -0.000 -0.000 3/30618 930.0 0.759 0.759 0.759 0.000 -0.000 -0.000 3/30618 940.0 0.751 0.751 0.751 0.000 -0.000 -0.000 3/30618 950.0 0.743 0.743 0.743 0.000 -0.000 -0.000 3/30618 960.0 0.735 0.735 0.735 0.000 -0.000 -0.000 3/30618 970.0 0.727 0.727 0.727 0.000 -0.000 -0.000 3/30618 980.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/30618 990.0 0.713 0.713 0.713 0.000 -0.000 -0.000 3/30618 1000.0 0.706 0.706 0.706 0.000 -0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:53:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|