----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:42:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.248340884999999 4.248340884999999 b 4.248340884999999 0.000000000000000 4.248340884999999 c 4.248340884999999 4.248340884999999 0.000000000000000 Atomic positions (fractional): *1 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 2 O 0.36428897464211 0.90713307607368 0.36428897464211 15.999 3 O 0.36428897464211 0.36428897464211 0.90713307607368 15.999 4 O 0.90713307607368 0.36428897464211 0.36428897464211 15.999 5 O 0.88571102535789 0.88571102535789 0.34286692392632 15.999 6 O 0.34286692392632 0.88571102535789 0.88571102535789 15.999 7 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 8 O 0.88571102535789 0.34286692392632 0.88571102535789 15.999 *9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 *11 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 12 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 13 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 14 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.496681769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.496681769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.496681769999999 Atomic positions (fractional): *1 O 0.38571102535789 0.38571102535789 0.88571102535789 15.999 > 1 2 O 0.13571102535789 0.86428897464211 0.63571102535789 15.999 > 2 3 O 0.63571102535789 0.13571102535789 0.86428897464211 15.999 > 3 4 O 0.86428897464211 0.13571102535789 0.63571102535789 15.999 > 4 5 O 0.11428897464211 0.11428897464211 0.88571102535789 15.999 > 5 6 O 0.38571102535789 0.11428897464211 0.61428897464211 15.999 > 6 7 O 0.36428897464211 0.86428897464211 0.86428897464211 15.999 > 7 8 O 0.11428897464211 0.38571102535789 0.61428897464211 15.999 > 8 9 O 0.38571102535789 0.88571102535789 0.38571102535789 15.999 > 1 10 O 0.13571102535789 0.36428897464211 0.13571102535789 15.999 > 2 11 O 0.63571102535789 0.63571102535789 0.36428897464211 15.999 > 3 12 O 0.86428897464211 0.63571102535789 0.13571102535789 15.999 > 4 13 O 0.11428897464211 0.61428897464211 0.38571102535789 15.999 > 5 14 O 0.38571102535789 0.61428897464211 0.11428897464211 15.999 > 6 15 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 > 7 16 O 0.11428897464211 0.88571102535789 0.11428897464211 15.999 > 8 17 O 0.88571102535789 0.38571102535789 0.38571102535789 15.999 > 1 18 O 0.63571102535789 0.86428897464211 0.13571102535789 15.999 > 2 19 O 0.13571102535789 0.13571102535789 0.36428897464211 15.999 > 3 20 O 0.36428897464211 0.13571102535789 0.13571102535789 15.999 > 4 21 O 0.61428897464211 0.11428897464211 0.38571102535789 15.999 > 5 22 O 0.88571102535789 0.11428897464211 0.11428897464211 15.999 > 6 23 O 0.86428897464211 0.86428897464211 0.36428897464211 15.999 > 7 24 O 0.61428897464211 0.38571102535789 0.11428897464211 15.999 > 8 25 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 > 1 26 O 0.63571102535789 0.36428897464211 0.63571102535789 15.999 > 2 27 O 0.13571102535789 0.63571102535789 0.86428897464211 15.999 > 3 28 O 0.36428897464211 0.63571102535789 0.63571102535789 15.999 > 4 29 O 0.61428897464211 0.61428897464211 0.88571102535789 15.999 > 5 30 O 0.88571102535789 0.61428897464211 0.61428897464211 15.999 > 6 31 O 0.86428897464211 0.36428897464211 0.86428897464211 15.999 > 7 32 O 0.61428897464211 0.88571102535789 0.61428897464211 15.999 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 11 42 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 12 43 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 13 44 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 14 45 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 11 46 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 12 47 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 13 48 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 14 49 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 11 50 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 12 51 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 13 52 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 14 53 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 11 54 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 12 55 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 13 56 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.496681769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.496681769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.496681769999999 Atomic positions (fractional): *1 O 0.38571102535789 0.38571102535789 0.88571102535789 15.999 > 1 2 O 0.13571102535789 0.86428897464211 0.63571102535789 15.999 > 2 3 O 0.63571102535789 0.13571102535789 0.86428897464211 15.999 > 3 4 O 0.86428897464211 0.13571102535789 0.63571102535789 15.999 > 4 5 O 0.11428897464211 0.11428897464211 0.88571102535789 15.999 > 5 6 O 0.38571102535789 0.11428897464211 0.61428897464211 15.999 > 6 7 O 0.36428897464211 0.86428897464211 0.86428897464211 15.999 > 7 8 O 0.11428897464211 0.38571102535789 0.61428897464211 15.999 > 8 9 O 0.38571102535789 0.88571102535789 0.38571102535789 15.999 > 1 10 O 0.13571102535789 0.36428897464211 0.13571102535789 15.999 > 2 11 O 0.63571102535789 0.63571102535789 0.36428897464211 15.999 > 3 12 O 0.86428897464211 0.63571102535789 0.13571102535789 15.999 > 4 13 O 0.11428897464211 0.61428897464211 0.38571102535789 15.999 > 5 14 O 0.38571102535789 0.61428897464211 0.11428897464211 15.999 > 6 15 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 > 7 16 O 0.11428897464211 0.88571102535789 0.11428897464211 15.999 > 8 17 O 0.88571102535789 0.38571102535789 0.38571102535789 15.999 > 1 18 O 0.63571102535789 0.86428897464211 0.13571102535789 15.999 > 2 19 O 0.13571102535789 0.13571102535789 0.36428897464211 15.999 > 3 20 O 0.36428897464211 0.13571102535789 0.13571102535789 15.999 > 4 21 O 0.61428897464211 0.11428897464211 0.38571102535789 15.999 > 5 22 O 0.88571102535789 0.11428897464211 0.11428897464211 15.999 > 6 23 O 0.86428897464211 0.86428897464211 0.36428897464211 15.999 > 7 24 O 0.61428897464211 0.38571102535789 0.11428897464211 15.999 > 8 25 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 > 1 26 O 0.63571102535789 0.36428897464211 0.63571102535789 15.999 > 2 27 O 0.13571102535789 0.63571102535789 0.86428897464211 15.999 > 3 28 O 0.36428897464211 0.63571102535789 0.63571102535789 15.999 > 4 29 O 0.61428897464211 0.61428897464211 0.88571102535789 15.999 > 5 30 O 0.88571102535789 0.61428897464211 0.61428897464211 15.999 > 6 31 O 0.86428897464211 0.36428897464211 0.86428897464211 15.999 > 7 32 O 0.61428897464211 0.88571102535789 0.61428897464211 15.999 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 11 42 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 12 43 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 13 44 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 14 45 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 11 46 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 12 47 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 13 48 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 14 49 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 11 50 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 12 51 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 13 52 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 14 53 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 11 54 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 12 55 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 13 56 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 -------------------------- Born effective charges -------------------------- 1 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 2 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 3 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 4 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 5 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 6 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 7 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 8 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 9 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 10 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 11 Rh 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 12 Rh 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 13 Rh 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 14 Rh 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 80 / 80 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.023 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:42:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:42:07]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.248340884999999 4.248340884999999 b 4.248340884999999 0.000000000000000 4.248340884999999 c 4.248340884999999 4.248340884999999 0.000000000000000 Atomic positions (fractional): 1 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 2 O 0.36428897464211 0.90713307607368 0.36428897464211 15.999 3 O 0.36428897464211 0.36428897464211 0.90713307607368 15.999 4 O 0.90713307607368 0.36428897464211 0.36428897464211 15.999 5 O 0.88571102535789 0.88571102535789 0.34286692392632 15.999 6 O 0.34286692392632 0.88571102535789 0.88571102535789 15.999 7 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 8 O 0.88571102535789 0.34286692392632 0.88571102535789 15.999 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 12 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 13 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 14 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.496681769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.496681769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.496681769999999 Atomic positions (fractional): 1 O 0.38571102535789 0.38571102535789 0.88571102535789 15.999 > 1 2 O 0.13571102535789 0.86428897464211 0.63571102535789 15.999 > 2 3 O 0.63571102535789 0.13571102535789 0.86428897464211 15.999 > 3 4 O 0.86428897464211 0.13571102535789 0.63571102535789 15.999 > 4 5 O 0.11428897464211 0.11428897464211 0.88571102535789 15.999 > 5 6 O 0.38571102535789 0.11428897464211 0.61428897464211 15.999 > 6 7 O 0.36428897464211 0.86428897464211 0.86428897464211 15.999 > 7 8 O 0.11428897464211 0.38571102535789 0.61428897464211 15.999 > 8 9 O 0.38571102535789 0.88571102535789 0.38571102535789 15.999 > 1 10 O 0.13571102535789 0.36428897464211 0.13571102535789 15.999 > 2 11 O 0.63571102535789 0.63571102535789 0.36428897464211 15.999 > 3 12 O 0.86428897464211 0.63571102535789 0.13571102535789 15.999 > 4 13 O 0.11428897464211 0.61428897464211 0.38571102535789 15.999 > 5 14 O 0.38571102535789 0.61428897464211 0.11428897464211 15.999 > 6 15 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 > 7 16 O 0.11428897464211 0.88571102535789 0.11428897464211 15.999 > 8 17 O 0.88571102535789 0.38571102535789 0.38571102535789 15.999 > 1 18 O 0.63571102535789 0.86428897464211 0.13571102535789 15.999 > 2 19 O 0.13571102535789 0.13571102535789 0.36428897464211 15.999 > 3 20 O 0.36428897464211 0.13571102535789 0.13571102535789 15.999 > 4 21 O 0.61428897464211 0.11428897464211 0.38571102535789 15.999 > 5 22 O 0.88571102535789 0.11428897464211 0.11428897464211 15.999 > 6 23 O 0.86428897464211 0.86428897464211 0.36428897464211 15.999 > 7 24 O 0.61428897464211 0.38571102535789 0.11428897464211 15.999 > 8 25 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 > 1 26 O 0.63571102535789 0.36428897464211 0.63571102535789 15.999 > 2 27 O 0.13571102535789 0.63571102535789 0.86428897464211 15.999 > 3 28 O 0.36428897464211 0.63571102535789 0.63571102535789 15.999 > 4 29 O 0.61428897464211 0.61428897464211 0.88571102535789 15.999 > 5 30 O 0.88571102535789 0.61428897464211 0.61428897464211 15.999 > 6 31 O 0.86428897464211 0.36428897464211 0.86428897464211 15.999 > 7 32 O 0.61428897464211 0.88571102535789 0.61428897464211 15.999 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 41 42 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 42 43 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 43 44 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 44 45 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 41 46 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 42 47 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 43 48 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 44 49 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 41 50 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 42 51 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 43 52 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 44 53 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 41 54 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 42 55 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 43 56 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 -------------------------- Born effective charges -------------------------- 1 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 2 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 3 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 4 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 5 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 6 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 7 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 8 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 9 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 10 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 11 Rh 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 12 Rh 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 13 Rh 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 14 Rh 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000031 (xzy) -0.00000031 (xzy) -0.00000031 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:42:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:42:09]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.248340884999999 4.248340884999999 b 4.248340884999999 0.000000000000000 4.248340884999999 c 4.248340884999999 4.248340884999999 0.000000000000000 Atomic positions (fractional): 1 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 2 O 0.36428897464211 0.90713307607368 0.36428897464211 15.999 3 O 0.36428897464211 0.36428897464211 0.90713307607368 15.999 4 O 0.90713307607368 0.36428897464211 0.36428897464211 15.999 5 O 0.88571102535789 0.88571102535789 0.34286692392632 15.999 6 O 0.34286692392632 0.88571102535789 0.88571102535789 15.999 7 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 8 O 0.88571102535789 0.34286692392632 0.88571102535789 15.999 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 12 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 13 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 14 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.496681769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.496681769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.496681769999999 Atomic positions (fractional): 1 O 0.38571102535789 0.38571102535789 0.88571102535789 15.999 > 1 2 O 0.13571102535789 0.86428897464211 0.63571102535789 15.999 > 2 3 O 0.63571102535789 0.13571102535789 0.86428897464211 15.999 > 3 4 O 0.86428897464211 0.13571102535789 0.63571102535789 15.999 > 4 5 O 0.11428897464211 0.11428897464211 0.88571102535789 15.999 > 5 6 O 0.38571102535789 0.11428897464211 0.61428897464211 15.999 > 6 7 O 0.36428897464211 0.86428897464211 0.86428897464211 15.999 > 7 8 O 0.11428897464211 0.38571102535789 0.61428897464211 15.999 > 8 9 O 0.38571102535789 0.88571102535789 0.38571102535789 15.999 > 1 10 O 0.13571102535789 0.36428897464211 0.13571102535789 15.999 > 2 11 O 0.63571102535789 0.63571102535789 0.36428897464211 15.999 > 3 12 O 0.86428897464211 0.63571102535789 0.13571102535789 15.999 > 4 13 O 0.11428897464211 0.61428897464211 0.38571102535789 15.999 > 5 14 O 0.38571102535789 0.61428897464211 0.11428897464211 15.999 > 6 15 O 0.36428897464211 0.36428897464211 0.36428897464211 15.999 > 7 16 O 0.11428897464211 0.88571102535789 0.11428897464211 15.999 > 8 17 O 0.88571102535789 0.38571102535789 0.38571102535789 15.999 > 1 18 O 0.63571102535789 0.86428897464211 0.13571102535789 15.999 > 2 19 O 0.13571102535789 0.13571102535789 0.36428897464211 15.999 > 3 20 O 0.36428897464211 0.13571102535789 0.13571102535789 15.999 > 4 21 O 0.61428897464211 0.11428897464211 0.38571102535789 15.999 > 5 22 O 0.88571102535789 0.11428897464211 0.11428897464211 15.999 > 6 23 O 0.86428897464211 0.86428897464211 0.36428897464211 15.999 > 7 24 O 0.61428897464211 0.38571102535789 0.11428897464211 15.999 > 8 25 O 0.88571102535789 0.88571102535789 0.88571102535789 15.999 > 1 26 O 0.63571102535789 0.36428897464211 0.63571102535789 15.999 > 2 27 O 0.13571102535789 0.63571102535789 0.86428897464211 15.999 > 3 28 O 0.36428897464211 0.63571102535789 0.63571102535789 15.999 > 4 29 O 0.61428897464211 0.61428897464211 0.88571102535789 15.999 > 5 30 O 0.88571102535789 0.61428897464211 0.61428897464211 15.999 > 6 31 O 0.86428897464211 0.36428897464211 0.86428897464211 15.999 > 7 32 O 0.61428897464211 0.88571102535789 0.61428897464211 15.999 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 Rh 0.37500000000000 0.62500000000000 0.87500000000000 102.906 > 41 42 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 > 42 43 Rh 0.12500000000000 0.87500000000000 0.87500000000000 102.906 > 43 44 Rh 0.37500000000000 0.87500000000000 0.62500000000000 102.906 > 44 45 Rh 0.37500000000000 0.12500000000000 0.37500000000000 102.906 > 41 46 Rh 0.12500000000000 0.12500000000000 0.12500000000000 102.906 > 42 47 Rh 0.12500000000000 0.37500000000000 0.37500000000000 102.906 > 43 48 Rh 0.37500000000000 0.37500000000000 0.12500000000000 102.906 > 44 49 Rh 0.87500000000000 0.62500000000000 0.37500000000000 102.906 > 41 50 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906 > 42 51 Rh 0.62500000000000 0.87500000000000 0.37500000000000 102.906 > 43 52 Rh 0.87500000000000 0.87500000000000 0.12500000000000 102.906 > 44 53 Rh 0.87500000000000 0.12500000000000 0.87500000000000 102.906 > 41 54 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 > 42 55 Rh 0.62500000000000 0.37500000000000 0.87500000000000 102.906 > 43 56 Rh 0.87500000000000 0.37500000000000 0.62500000000000 102.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 0.0000000 0.0000000 0.0000000 9.0379233 -------------------------- Born effective charges -------------------------- 1 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 2 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 3 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 4 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 5 O -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 6 O -1.9496724 0.0454548 0.0454548 0.0454548 -1.9496724 -0.0454548 0.0454548 -0.0454548 -1.9496724 7 O -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 -0.0454548 -0.0454548 -0.0454548 -1.9496724 8 O -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 0.0454548 -0.0454548 0.0454548 -1.9496724 9 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 10 Zn 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 0.0000000 0.0000000 0.0000000 2.3394805 11 Rh 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 -0.4423417 0.4423417 -0.4423417 2.7296046 12 Rh 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 0.4423417 0.4423417 0.4423417 2.7296046 13 Rh 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 14 Rh 2.7296046 0.4423417 -0.4423417 0.4423417 2.7296046 -0.4423417 -0.4423417 -0.4423417 2.7296046 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000031 (xzy) -0.00000031 (xzy) -0.00000031 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( -0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( -0.000 0.000 0.000) 0.000 5.231 ( 0.000 -0.000 0.000) 0.000 5.465 ( 0.000 -0.000 0.000) 0.000 5.465 ( 0.000 -0.000 -0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 -0.000) 0.000 8.696 ( -0.000 0.000 0.000) 0.000 8.912 ( 0.000 -0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 -0.000 -0.000) 0.000 11.551 ( 0.000 0.000 -0.000) 0.000 14.040 ( -0.000 0.000 -0.000) 0.000 14.040 ( -0.000 0.000 -0.000) 0.000 14.204 ( -0.000 0.000 0.000) 0.000 14.204 ( 0.000 -0.000 -0.000) 0.000 14.204 ( 0.000 -0.000 0.000) 0.000 14.206 ( -0.000 0.000 0.000) 0.000 14.206 ( 0.000 0.000 0.000) 0.000 14.206 ( 0.000 0.000 0.000) 0.000 14.289 ( -0.000 -0.000 0.000) 0.000 14.289 ( -0.000 0.000 0.000) 0.000 14.772 ( -0.000 0.000 0.000) 0.000 14.772 ( 0.000 0.000 -0.000) 0.000 14.772 ( 0.000 -0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 -0.000) 0.000 16.406 ( -0.000 -0.000 -0.000) 0.000 16.406 ( -0.000 0.000 -0.000) 0.000 16.406 ( 0.000 -0.000 0.000) 0.000 17.036 ( -0.000 0.000 0.000) 0.000 17.036 ( 0.000 0.000 0.000) 0.000 17.036 ( 0.000 -0.000 0.000) 0.000 17.618 ( -0.000 -0.000 -0.000) 0.000 18.003 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -12.236 12.236 12.236) 21.193 0.406 ( -12.236 12.236 12.236) 21.193 1.343 ( -37.701 37.701 37.701) 65.300 4.851 ( 5.606 -5.606 -5.606) 9.710 4.851 ( 5.606 -5.606 -5.606) 9.710 4.934 ( 1.434 -1.434 -1.434) 2.484 5.216 ( 0.928 -0.928 -0.928) 1.608 5.216 ( 0.928 -0.928 -0.928) 1.608 5.427 ( 2.080 -2.080 -2.080) 3.603 5.462 ( -1.250 1.250 1.250) 2.165 5.563 ( -5.081 5.081 5.081) 8.801 5.563 ( -5.081 5.081 5.081) 8.801 8.627 ( 4.752 -4.752 -4.752) 8.231 8.627 ( 4.752 -4.752 -4.752) 8.231 8.853 ( 2.287 -2.287 -2.287) 3.961 8.853 ( 2.287 -2.287 -2.287) 3.961 8.862 ( 3.857 -3.857 -3.857) 6.680 11.429 ( 6.505 -6.505 -6.505) 11.267 13.963 ( 3.719 -3.719 -3.719) 6.441 13.963 ( 3.719 -3.719 -3.719) 6.441 14.059 ( 3.305 -3.305 -3.305) 5.725 14.086 ( 2.413 -2.413 -2.413) 4.180 14.086 ( 2.413 -2.413 -2.413) 4.180 14.279 ( -2.714 2.714 2.714) 4.700 14.279 ( -2.714 2.714 2.714) 4.700 14.401 ( -6.044 6.044 6.044) 10.468 14.436 ( -5.011 5.011 5.011) 8.679 14.436 ( -5.011 5.011 5.011) 8.679 14.859 ( -4.654 4.654 4.654) 8.062 14.869 ( -5.003 5.003 5.003) 8.665 14.869 ( -5.003 5.003 5.003) 8.665 15.834 ( -0.276 0.276 0.276) 0.478 15.834 ( -0.276 0.276 0.276) 0.478 16.383 ( 1.306 -1.306 -1.306) 2.263 16.383 ( 1.306 -1.306 -1.306) 2.263 16.404 ( 0.094 -0.094 -0.094) 0.163 16.841 ( 1.540 -1.540 -1.540) 2.667 17.005 ( 1.745 -1.745 -1.745) 3.023 17.005 ( 1.745 -1.745 -1.745) 3.023 17.588 ( 1.565 -1.565 -1.565) 2.711 17.972 ( 1.675 -1.675 -1.675) 2.901 18.150 ( 0.424 -0.424 -0.424) 0.735 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -14.876 14.876 14.876) 25.766 0.882 ( -14.876 14.876 14.876) 25.766 2.649 ( -35.996 35.996 35.996) 62.347 4.585 ( 9.461 -9.461 -9.461) 16.387 4.585 ( 9.461 -9.461 -9.461) 16.387 4.865 ( 2.293 -2.293 -2.293) 3.972 5.169 ( 1.597 -1.597 -1.597) 2.766 5.169 ( 1.597 -1.597 -1.597) 2.766 5.329 ( 3.315 -3.315 -3.315) 5.741 5.524 ( -2.139 2.139 2.139) 3.705 5.795 ( -7.763 7.763 7.763) 13.446 5.795 ( -7.763 7.763 7.763) 13.446 8.336 ( 11.074 -11.074 -11.074) 19.181 8.336 ( 11.074 -11.074 -11.074) 19.181 8.643 ( 8.715 -8.715 -8.715) 15.095 8.802 ( 0.762 -0.762 -0.762) 1.320 8.802 ( 0.762 -0.762 -0.762) 1.320 11.138 ( 9.172 -9.172 -9.172) 15.887 13.837 ( 2.946 -2.946 -2.946) 5.102 13.837 ( 2.946 -2.946 -2.946) 5.102 13.970 ( 1.792 -1.792 -1.792) 3.104 14.033 ( 0.886 -0.886 -0.886) 1.535 14.033 ( 0.886 -0.886 -0.886) 1.535 14.384 ( -3.023 3.023 3.023) 5.236 14.384 ( -3.023 3.023 3.023) 5.236 14.607 ( -4.667 4.667 4.667) 8.084 14.607 ( -4.667 4.667 4.667) 8.084 14.620 ( -6.161 6.161 6.161) 10.671 15.075 ( -5.979 5.979 5.979) 10.356 15.075 ( -5.979 5.979 5.979) 10.356 15.076 ( -7.266 7.266 7.266) 12.585 15.863 ( -1.513 1.513 1.513) 2.620 15.863 ( -1.513 1.513 1.513) 2.620 16.318 ( 2.230 -2.230 -2.230) 3.863 16.318 ( 2.230 -2.230 -2.230) 3.863 16.402 ( -0.003 0.003 0.003) 0.005 16.747 ( 3.901 -3.901 -3.901) 6.757 16.916 ( 3.271 -3.271 -3.271) 5.665 16.916 ( 3.271 -3.271 -3.271) 5.665 17.528 ( 1.501 -1.501 -1.501) 2.599 17.891 ( 2.810 -2.810 -2.810) 4.866 18.124 ( 1.020 -1.020 -1.020) 1.766 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -17.420 17.420 17.420) 30.173 1.455 ( -17.420 17.420 17.420) 30.173 3.858 ( -31.763 31.763 31.763) 55.015 4.182 ( 13.290 -13.290 -13.290) 23.020 4.182 ( 13.290 -13.290 -13.290) 23.020 4.790 ( 1.391 -1.391 -1.391) 2.410 5.112 ( 1.503 -1.503 -1.503) 2.604 5.112 ( 1.503 -1.503 -1.503) 2.604 5.209 ( 3.257 -3.257 -3.257) 5.641 5.605 ( -2.347 2.347 2.347) 4.065 6.101 ( -9.468 9.468 9.468) 16.398 6.101 ( -9.468 9.468 9.468) 16.398 7.896 ( 13.222 -13.222 -13.222) 22.901 7.896 ( 13.222 -13.222 -13.222) 22.901 8.237 ( 14.262 -14.262 -14.262) 24.703 8.784 ( 0.366 -0.366 -0.366) 0.634 8.784 ( 0.366 -0.366 -0.366) 0.634 10.832 ( 7.608 -7.608 -7.608) 13.177 13.764 ( 1.252 -1.252 -1.252) 2.168 13.764 ( 1.252 -1.252 -1.252) 2.168 13.927 ( 0.740 -0.740 -0.740) 1.281 14.013 ( 0.385 -0.385 -0.385) 0.667 14.013 ( 0.385 -0.385 -0.385) 0.667 14.480 ( -2.287 2.287 2.287) 3.961 14.480 ( -2.287 2.287 2.287) 3.961 14.765 ( -4.304 4.304 4.304) 7.454 14.765 ( -4.304 4.304 4.304) 7.454 14.821 ( -5.036 5.036 5.036) 8.722 15.255 ( -3.832 3.832 3.832) 6.638 15.255 ( -3.832 3.832 3.832) 6.638 15.353 ( -8.256 8.256 8.256) 14.300 15.944 ( -2.925 2.925 2.925) 5.066 15.944 ( -2.925 2.925 2.925) 5.066 16.240 ( 1.895 -1.895 -1.895) 3.282 16.240 ( 1.895 -1.895 -1.895) 3.282 16.402 ( 0.155 -0.155 -0.155) 0.268 16.564 ( 6.203 -6.203 -6.203) 10.744 16.780 ( 4.307 -4.307 -4.307) 7.459 16.780 ( 4.307 -4.307 -4.307) 7.459 17.497 ( 0.153 -0.153 -0.153) 0.265 17.784 ( 3.059 -3.059 -3.059) 5.298 18.080 ( 1.428 -1.428 -1.428) 2.473 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -17.503 17.503 17.503) 30.315 2.085 ( -17.503 17.503 17.503) 30.315 3.665 ( 15.294 -15.294 -15.294) 26.490 3.665 ( 15.294 -15.294 -15.294) 26.490 4.594 ( -3.523 3.523 3.523) 6.102 5.025 ( -19.768 19.768 19.768) 34.240 5.069 ( 0.885 -0.885 -0.885) 1.532 5.069 ( 0.885 -0.885 -0.885) 1.532 5.113 ( 1.986 -1.986 -1.986) 3.440 5.683 ( -2.054 2.054 2.054) 3.557 6.451 ( -10.019 10.019 10.019) 17.353 6.451 ( -10.019 10.019 10.019) 17.353 7.437 ( 12.247 -12.247 -12.247) 21.213 7.437 ( 12.247 -12.247 -12.247) 21.213 7.674 ( 16.298 -16.298 -16.298) 28.228 8.774 ( 0.196 -0.196 -0.196) 0.340 8.774 ( 0.196 -0.196 -0.196) 0.340 10.625 ( 3.951 -3.951 -3.951) 6.843 13.741 ( 0.203 -0.203 -0.203) 0.351 13.741 ( 0.203 -0.203 -0.203) 0.351 13.912 ( 0.207 -0.207 -0.207) 0.358 14.001 ( 0.292 -0.292 -0.292) 0.505 14.001 ( 0.292 -0.292 -0.292) 0.505 14.539 ( -1.058 1.058 1.058) 1.833 14.539 ( -1.058 1.058 1.058) 1.833 14.908 ( -3.547 3.547 3.547) 6.143 14.908 ( -3.547 3.547 3.547) 6.143 14.963 ( -2.828 2.828 2.828) 4.897 15.332 ( -0.588 0.588 0.588) 1.019 15.332 ( -0.588 0.588 0.588) 1.019 15.651 ( -8.545 8.545 8.545) 14.800 16.047 ( -2.430 2.430 2.430) 4.208 16.047 ( -2.430 2.430 2.430) 4.208 16.208 ( -0.273 0.273 0.273) 0.473 16.208 ( -0.273 0.273 0.273) 0.473 16.278 ( 7.621 -7.621 -7.621) 13.199 16.434 ( 0.287 -0.287 -0.287) 0.498 16.625 ( 4.140 -4.140 -4.140) 7.171 16.625 ( 4.140 -4.140 -4.140) 7.171 17.513 ( -0.865 0.865 0.865) 1.497 17.686 ( 2.338 -2.338 -2.338) 4.050 18.032 ( 1.144 -1.144 -1.144) 1.982 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 0.000 -0.000 -0.000) 0.000 2.508 ( 0.000 -0.000 -0.000) 0.000 3.282 ( -0.000 0.000 0.000) 0.000 3.282 ( -0.000 0.000 0.000) 0.000 4.612 ( -0.000 0.000 0.000) 0.000 5.053 ( -0.000 0.000 0.000) 0.000 5.053 ( -0.000 0.000 0.000) 0.000 5.077 ( -0.000 0.000 0.000) 0.000 5.470 ( -0.000 0.000 0.000) 0.000 5.748 ( 0.000 -0.000 -0.000) 0.000 6.705 ( 0.000 -0.000 -0.000) 0.000 6.705 ( 0.000 -0.000 -0.000) 0.000 7.143 ( -0.000 0.000 0.000) 0.000 7.143 ( -0.000 0.000 0.000) 0.000 7.304 ( -0.000 0.000 0.000) 0.000 8.770 ( -0.000 0.000 0.000) 0.000 8.770 ( -0.000 0.000 0.000) 0.000 10.556 ( -0.000 0.000 0.000) 0.000 13.739 ( -0.000 0.000 0.000) 0.000 13.739 ( -0.000 0.000 0.000) 0.000 13.909 ( -0.000 0.000 0.000) 0.000 13.995 ( -0.000 0.000 0.000) 0.000 13.995 ( -0.000 0.000 0.000) 0.000 14.558 ( -0.000 0.000 0.000) 0.000 14.558 ( -0.000 0.000 0.000) 0.000 14.981 ( 0.000 -0.000 -0.000) 0.000 14.981 ( 0.000 -0.000 -0.000) 0.000 15.013 ( -0.000 0.000 0.000) 0.000 15.330 ( -0.000 0.000 0.000) 0.000 15.330 ( -0.000 0.000 0.000) 0.000 15.903 ( 0.000 -0.000 -0.000) 0.000 16.036 ( -0.000 0.000 0.000) 0.000 16.090 ( -0.000 0.000 0.000) 0.000 16.090 ( -0.000 0.000 0.000) 0.000 16.232 ( -0.000 0.000 0.000) 0.000 16.232 ( -0.000 0.000 0.000) 0.000 16.433 ( -0.000 0.000 0.000) 0.000 16.535 ( -0.000 0.000 0.000) 0.000 16.535 ( -0.000 0.000 0.000) 0.000 17.537 ( -0.000 0.000 0.000) 0.000 17.637 ( 0.000 -0.000 -0.000) 0.000 18.010 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -0.000 0.000 30.540) 30.540 0.710 ( -0.000 0.000 30.540) 30.540 1.357 ( -0.000 0.000 57.613) 57.613 4.840 ( 0.000 -0.000 -8.282) 8.282 4.840 ( 0.000 -0.000 -8.282) 8.282 4.896 ( 0.000 -0.000 -5.017) 5.017 5.230 ( 0.000 -0.000 -0.242) 0.242 5.230 ( 0.000 -0.000 -0.242) 0.242 5.430 ( 0.000 -0.000 -0.905) 0.905 5.525 ( -0.000 0.000 5.081) 5.081 5.530 ( -0.000 0.000 4.073) 4.073 5.530 ( -0.000 0.000 4.073) 4.073 8.599 ( 0.000 -0.000 -8.074) 8.074 8.650 ( 0.000 -0.000 -4.173) 4.173 8.770 ( 0.000 -0.000 -11.726) 11.726 8.770 ( 0.000 -0.000 -11.726) 11.726 8.921 ( 0.000 -0.000 -0.403) 0.403 11.384 ( 0.000 -0.000 -13.645) 13.645 13.939 ( 0.000 -0.000 -5.971) 5.971 13.969 ( 0.000 -0.000 -10.881) 10.881 13.994 ( 0.000 -0.000 -2.840) 2.840 14.076 ( 0.000 -0.000 -3.318) 3.318 14.076 ( 0.000 -0.000 -3.318) 3.318 14.310 ( -0.000 0.000 1.619) 1.619 14.329 ( -0.000 0.000 7.770) 7.770 14.402 ( -0.000 0.000 8.763) 8.763 14.402 ( -0.000 0.000 8.763) 8.763 14.529 ( -0.000 0.000 11.246) 11.246 14.873 ( -0.000 0.000 7.914) 7.914 14.873 ( -0.000 0.000 7.914) 7.914 14.930 ( -0.000 0.000 12.075) 12.075 15.824 ( 0.000 -0.000 -0.503) 0.503 15.824 ( 0.000 -0.000 -0.503) 0.503 16.357 ( 0.000 -0.000 -3.686) 3.686 16.357 ( 0.000 -0.000 -3.686) 3.686 16.467 ( -0.000 0.000 4.960) 4.960 16.786 ( 0.000 -0.000 -6.508) 6.508 17.027 ( 0.000 -0.000 -0.967) 0.967 17.027 ( 0.000 -0.000 -0.967) 0.967 17.575 ( 0.000 -0.000 -3.477) 3.477 17.964 ( 0.000 -0.000 -3.095) 3.095 18.140 ( 0.000 -0.000 -1.658) 1.658 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 3.461 -3.461 34.833) 35.175 1.091 ( -1.949 1.949 30.597) 30.721 2.396 ( -25.759 25.759 48.488) 60.648 4.645 ( 6.926 -6.926 -9.731) 13.807 4.681 ( 5.094 -5.094 -8.476) 11.123 4.846 ( -0.307 0.307 -5.117) 5.136 5.198 ( 1.813 -1.813 -1.210) 2.835 5.203 ( 2.241 -2.241 -0.217) 3.177 5.405 ( -2.624 2.624 -3.969) 5.434 5.435 ( 5.948 -5.948 2.057) 8.660 5.690 ( -6.577 6.577 5.114) 10.614 5.760 ( -7.356 7.356 9.319) 13.967 8.341 ( 8.528 -8.528 -16.561) 20.487 8.453 ( 7.595 -7.595 -13.655) 17.373 8.659 ( -0.629 0.629 -9.720) 9.761 8.694 ( -4.309 4.309 -10.638) 12.260 8.855 ( 4.749 -4.749 0.060) 6.717 11.138 ( 4.362 -4.362 -17.531) 18.585 13.835 ( 1.421 -1.421 -7.191) 7.466 13.873 ( -1.092 1.092 -7.076) 7.243 13.900 ( 3.816 -3.816 -1.241) 5.537 14.054 ( 0.040 -0.040 -0.099) 0.114 14.062 ( 0.199 -0.199 -0.945) 0.986 14.371 ( -2.786 2.786 2.927) 4.908 14.396 ( 0.815 -0.815 6.294) 6.398 14.541 ( -3.383 3.383 6.249) 7.870 14.578 ( -4.856 4.856 8.333) 10.798 14.652 ( -0.125 0.125 9.001) 9.003 15.036 ( -4.537 4.537 9.451) 11.423 15.039 ( -4.440 4.440 9.479) 11.370 15.107 ( -1.427 1.427 13.251) 13.404 15.832 ( -1.194 1.194 0.051) 1.689 15.839 ( -1.565 1.565 -0.029) 2.213 16.297 ( 1.139 -1.139 -4.087) 4.394 16.303 ( 0.412 -0.412 -3.545) 3.593 16.509 ( 2.322 -2.322 6.579) 7.354 16.705 ( -0.470 0.470 -8.734) 8.759 16.950 ( 4.503 -4.503 -2.448) 6.822 16.984 ( 2.281 -2.281 -1.731) 3.661 17.527 ( 0.235 -0.235 -3.238) 3.255 17.901 ( 1.588 -1.588 -4.228) 4.788 18.110 ( 0.204 -0.204 -3.110) 3.123 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -6.695 6.695 34.806) 36.070 1.531 ( -5.461 5.461 29.458) 30.454 3.559 ( -27.400 27.400 38.841) 54.864 4.304 ( 11.404 -11.404 -10.069) 19.013 4.392 ( 11.173 -11.173 -8.618) 17.998 4.790 ( 0.535 -0.535 -3.123) 3.213 5.132 ( 1.902 -1.902 -2.014) 3.360 5.135 ( 2.513 -2.513 -0.948) 3.678 5.308 ( 5.909 -5.909 0.726) 8.388 5.467 ( -6.670 6.670 -5.304) 10.822 5.928 ( -8.347 8.347 5.291) 12.936 6.080 ( -8.436 8.436 13.148) 17.755 7.886 ( 10.200 -10.200 -21.167) 25.615 8.033 ( 10.692 -10.692 -19.626) 24.775 8.468 ( 9.673 -9.673 -6.613) 15.194 8.681 ( -4.427 4.427 -9.750) 11.587 8.760 ( 1.603 -1.603 -1.808) 2.900 10.817 ( 4.271 -4.271 -17.747) 18.747 13.740 ( 0.352 -0.352 -5.207) 5.230 13.822 ( 2.827 -2.827 1.350) 4.220 13.841 ( -2.401 2.401 -5.250) 6.252 14.039 ( 1.051 -1.051 -0.225) 1.503 14.062 ( 0.966 -0.966 2.715) 3.039 14.447 ( -0.909 0.909 2.418) 2.739 14.473 ( -2.523 2.523 2.509) 4.361 14.698 ( -4.775 4.775 3.786) 7.742 14.732 ( -0.830 0.830 4.404) 4.558 14.808 ( -4.741 4.741 9.126) 11.324 15.257 ( -4.004 4.004 9.183) 10.789 15.275 ( -1.064 1.064 10.514) 10.622 15.283 ( -6.202 6.202 9.428) 12.877 15.888 ( -2.975 2.975 0.873) 4.297 15.896 ( -2.857 2.857 0.520) 4.074 16.214 ( 1.815 -1.815 -3.631) 4.446 16.268 ( 0.163 -0.163 -1.100) 1.124 16.507 ( 3.601 -3.601 3.965) 6.454 16.608 ( 1.571 -1.571 -4.460) 4.983 16.770 ( 5.992 -5.992 -6.191) 10.494 16.883 ( 4.158 -4.158 -2.322) 6.322 17.502 ( -0.098 0.098 -0.731) 0.744 17.798 ( 2.274 -2.274 -5.065) 6.000 18.059 ( 0.203 -0.203 -4.530) 4.539 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -9.274 9.274 26.326) 29.412 2.050 ( -10.804 10.804 34.300) 37.549 3.811 ( 14.008 -14.008 -12.445) 23.395 3.950 ( 16.881 -16.881 -9.556) 25.715 4.515 ( -10.959 10.959 14.150) 20.986 4.870 ( -11.426 11.426 15.893) 22.665 5.071 ( 0.793 -0.793 -3.046) 3.245 5.076 ( 1.288 -1.288 -1.197) 2.179 5.191 ( 4.847 -4.847 1.938) 7.123 5.577 ( -6.934 6.934 -3.257) 10.333 6.201 ( -10.670 10.670 2.718) 15.333 6.453 ( -8.281 8.281 15.686) 19.576 7.403 ( 8.759 -8.759 -21.193) 24.548 7.511 ( 11.736 -11.736 -23.498) 28.769 8.080 ( 17.793 -17.793 -1.399) 25.201 8.670 ( -4.326 4.326 -9.596) 11.380 8.725 ( -1.077 1.077 -3.734) 4.032 10.558 ( 0.638 -0.638 -15.408) 15.434 13.695 ( -0.953 0.953 -3.928) 4.153 13.793 ( 2.075 -2.075 2.994) 4.192 13.861 ( -3.183 3.183 -2.799) 5.301 14.011 ( 0.845 -0.845 -0.441) 1.273 14.054 ( 2.765 -2.765 2.916) 4.878 14.506 ( -2.533 2.533 0.854) 3.683 14.535 ( -1.187 1.187 0.602) 1.783 14.778 ( -1.574 1.574 -1.149) 2.505 14.840 ( -4.771 4.771 0.433) 6.761 15.016 ( -3.140 3.140 9.646) 10.619 15.380 ( 1.544 -1.544 9.153) 9.410 15.413 ( -0.013 0.013 7.986) 7.986 15.555 ( -7.954 7.954 7.254) 13.385 15.972 ( -3.245 3.245 -0.588) 4.627 15.984 ( -4.312 4.312 0.506) 6.119 16.144 ( 0.628 -0.628 -2.373) 2.534 16.252 ( 1.284 -1.284 -0.969) 2.058 16.415 ( 5.577 -5.577 -1.088) 7.962 16.521 ( 4.272 -4.272 -1.071) 6.136 16.600 ( 2.556 -2.556 0.501) 3.649 16.740 ( 5.297 -5.297 -2.536) 7.908 17.510 ( -0.472 0.472 0.746) 1.001 17.688 ( 1.686 -1.686 -5.154) 5.678 18.001 ( -0.311 0.311 -5.093) 5.112 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( -6.311 6.311 17.365) 19.524 2.628 ( -2.564 2.564 24.590) 24.856 3.379 ( 8.867 -8.867 -2.114) 12.717 3.435 ( 14.847 -14.847 -6.628) 22.019 4.603 ( -0.281 0.281 -0.877) 0.963 5.016 ( -0.569 0.569 -5.536) 5.594 5.048 ( -0.038 0.038 -0.767) 0.769 5.147 ( 3.004 -3.004 6.498) 7.763 5.400 ( -7.481 7.481 4.922) 11.669 5.759 ( -4.684 4.684 8.596) 10.852 6.486 ( -13.846 13.846 -2.650) 19.760 6.716 ( 1.504 -1.504 -1.176) 2.430 6.981 ( 7.995 -7.995 -21.329) 24.141 7.106 ( -2.758 2.758 -0.549) 3.938 7.702 ( 14.949 -14.949 9.109) 23.020 8.660 ( -4.440 4.440 -9.595) 11.467 8.716 ( -2.079 2.079 -4.291) 5.202 10.435 ( -3.808 3.808 -11.719) 12.897 13.687 ( -1.778 1.778 -3.140) 4.023 13.781 ( 2.013 -2.013 2.874) 4.046 13.920 ( -3.231 3.231 -0.313) 4.580 13.994 ( 0.216 -0.216 -0.221) 0.377 14.003 ( 3.483 -3.483 1.357) 5.109 14.546 ( -0.350 0.350 -1.532) 1.610 14.574 ( -1.103 1.103 2.537) 2.979 14.783 ( -3.158 3.158 -7.300) 8.558 14.913 ( -2.884 2.884 -4.088) 5.775 15.166 ( 0.267 -0.267 8.948) 8.956 15.430 ( 3.208 -3.208 9.215) 10.271 15.433 ( 4.605 -4.605 5.692) 8.649 15.803 ( -7.200 7.200 1.364) 10.273 16.024 ( -1.466 1.466 -1.054) 2.326 16.082 ( -1.661 1.661 0.789) 2.478 16.139 ( 4.381 -4.381 -3.590) 7.160 16.149 ( -4.196 4.196 -1.599) 6.146 16.246 ( 4.426 -4.426 -2.454) 6.723 16.509 ( -0.517 0.517 4.313) 4.375 16.586 ( 3.491 -3.491 7.141) 8.681 16.589 ( 4.693 -4.693 -2.267) 7.014 17.534 ( -0.605 0.605 0.641) 1.069 17.612 ( -0.132 0.132 -3.746) 3.751 17.964 ( -1.476 1.476 -4.427) 4.894 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 20.318 -20.318 -7.794) 29.772 2.455 ( 20.572 -20.572 -0.247) 29.095 3.458 ( -11.622 11.622 11.940) 20.315 3.633 ( -10.633 10.633 23.432) 27.842 4.600 ( -0.151 0.151 -1.309) 1.326 4.984 ( -2.604 2.604 -5.785) 6.858 5.055 ( -0.688 0.688 -0.721) 1.211 5.190 ( 1.757 -1.757 9.719) 10.032 5.287 ( 15.040 -15.040 -10.971) 23.933 5.684 ( 5.084 -5.084 -7.275) 10.228 6.427 ( 6.999 -6.999 -16.790) 19.490 6.640 ( 7.488 -7.488 -5.377) 11.877 6.919 ( -22.146 22.146 -4.875) 31.696 7.443 ( -9.692 9.692 18.551) 23.066 7.742 ( -2.608 2.608 22.288) 22.591 8.654 ( -4.726 4.726 -9.606) 11.702 8.721 ( -2.570 2.570 -4.276) 5.613 10.461 ( -7.866 7.866 -7.117) 13.206 13.701 ( -2.059 2.059 -2.135) 3.611 13.766 ( 1.592 -1.592 2.139) 3.105 13.931 ( 1.666 -1.666 -2.032) 3.111 13.991 ( -0.003 0.003 -0.401) 0.401 14.002 ( -1.398 1.398 3.988) 4.451 14.523 ( 0.056 -0.056 -2.731) 2.732 14.596 ( 2.109 -2.109 2.800) 4.091 14.760 ( -3.630 3.630 -10.229) 11.445 14.883 ( 0.207 -0.207 -5.440) 5.448 15.172 ( 6.755 -6.755 5.082) 10.821 15.386 ( 3.555 -3.555 4.331) 6.636 15.434 ( 4.045 -4.045 4.759) 7.441 15.769 ( 7.261 -7.261 -4.525) 11.222 15.985 ( -1.101 1.101 -5.774) 5.980 16.068 ( 1.533 -1.533 -1.721) 2.768 16.107 ( -1.586 1.586 -4.144) 4.712 16.260 ( -2.454 2.454 2.392) 4.215 16.270 ( -3.763 3.763 10.134) 11.446 16.510 ( -1.549 1.549 -2.087) 3.026 16.535 ( 4.260 -4.260 6.337) 8.744 16.640 ( -2.178 2.178 4.728) 5.643 17.534 ( 0.937 -0.937 0.544) 1.433 17.629 ( -3.245 3.245 -0.746) 4.649 17.971 ( -2.878 2.878 -3.221) 5.190 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 23.658 -23.658 -11.703) 35.446 1.939 ( 23.120 -23.120 3.045) 32.839 3.932 ( -15.231 15.231 9.820) 23.673 4.088 ( -0.678 0.678 4.551) 4.651 4.347 ( 18.470 -18.470 -2.933) 26.284 4.779 ( 2.629 -2.629 -3.330) 4.992 5.007 ( -4.373 4.373 -4.341) 7.556 5.121 ( -0.837 0.837 3.456) 3.653 5.282 ( 1.134 -1.134 11.095) 11.210 5.544 ( -0.205 0.205 -10.176) 10.180 6.077 ( 6.117 -6.117 -15.730) 17.952 6.347 ( 11.719 -11.719 -3.131) 16.867 7.426 ( -22.776 22.776 -1.246) 32.234 7.904 ( -9.702 9.702 19.640) 23.958 8.177 ( -9.572 9.572 20.048) 24.191 8.656 ( -5.075 5.075 -9.576) 11.967 8.735 ( -2.717 2.717 -3.970) 5.525 10.636 ( -11.361 11.361 -1.944) 16.184 13.736 ( -2.247 2.247 -0.395) 3.202 13.769 ( 0.262 -0.262 2.482) 2.510 13.881 ( 0.070 -0.070 -2.607) 2.609 13.977 ( -0.123 0.123 -2.191) 2.198 14.076 ( -0.149 0.149 5.085) 5.089 14.481 ( 0.961 -0.961 -2.419) 2.774 14.548 ( 3.352 -3.352 0.563) 4.774 14.705 ( -0.990 0.990 -8.577) 8.690 14.797 ( 2.342 -2.342 -3.453) 4.785 15.005 ( 9.660 -9.660 1.227) 13.716 15.335 ( 5.244 -5.244 -2.579) 7.852 15.337 ( 4.594 -4.594 1.868) 6.760 15.513 ( 10.299 -10.299 -2.077) 14.712 15.926 ( 0.466 -0.466 -5.007) 5.050 15.985 ( 2.866 -2.866 -2.591) 4.811 16.128 ( -3.075 3.075 -1.805) 4.709 16.304 ( 0.865 -0.865 4.186) 4.361 16.488 ( 1.566 -1.566 7.453) 7.776 16.520 ( -3.107 3.107 5.993) 7.431 16.615 ( -7.479 7.479 -1.277) 10.653 16.760 ( -4.385 4.385 2.290) 6.611 17.522 ( 1.208 -1.208 2.002) 2.632 17.721 ( -4.235 4.235 0.736) 6.035 18.017 ( -3.512 3.512 -2.065) 5.379 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 21.369 -21.369 -10.085) 31.859 1.461 ( 22.726 -22.726 7.174) 32.931 3.206 ( 38.191 -38.191 -18.902) 57.222 4.360 ( -13.616 13.616 4.577) 19.793 4.564 ( -6.030 6.030 12.886) 15.452 4.799 ( -3.468 3.468 -1.720) 5.197 5.080 ( -4.711 4.711 -1.877) 6.921 5.193 ( -0.622 0.622 5.129) 5.204 5.385 ( 0.756 -0.756 9.578) 9.638 5.438 ( -1.295 1.295 -10.040) 10.206 5.781 ( 4.971 -4.971 -11.932) 13.849 6.043 ( 12.060 -12.060 -0.444) 17.061 7.942 ( -21.055 21.055 0.238) 29.778 8.332 ( -8.124 8.124 15.873) 19.594 8.572 ( -7.660 7.660 11.157) 15.551 8.671 ( -5.628 5.628 -8.864) 11.913 8.754 ( -2.691 2.691 -3.520) 5.185 10.931 ( -13.167 13.167 1.551) 18.686 13.803 ( -2.812 2.812 1.960) 4.434 13.819 ( -1.613 1.613 3.404) 4.097 13.873 ( -2.386 2.386 -3.177) 4.634 13.955 ( -1.239 1.239 -3.628) 4.029 14.124 ( 0.936 -0.936 4.537) 4.726 14.419 ( 2.497 -2.497 -1.297) 3.762 14.460 ( 4.098 -4.098 -0.443) 5.812 14.609 ( 1.807 -1.807 -5.397) 5.972 14.695 ( 3.995 -3.995 -1.393) 5.819 14.772 ( 9.853 -9.853 -1.009) 13.971 15.153 ( 6.262 -6.262 -3.995) 9.716 15.204 ( 7.186 -7.186 -0.478) 10.174 15.245 ( 10.582 -10.582 -1.435) 15.034 15.861 ( 1.135 -1.135 -2.277) 2.786 15.897 ( 2.318 -2.318 -1.237) 3.504 16.196 ( -4.181 4.181 -1.438) 6.085 16.340 ( -0.401 0.401 2.704) 2.762 16.472 ( 2.245 -2.245 2.962) 4.343 16.691 ( -3.728 3.728 3.523) 6.341 16.781 ( -6.893 6.893 -0.310) 9.753 16.899 ( -4.831 4.831 2.142) 7.160 17.527 ( 0.186 -0.186 1.698) 1.718 17.833 ( -4.069 4.069 1.033) 5.847 18.078 ( -2.919 2.919 -0.900) 4.225 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 16.954 -16.954 -0.000) 23.977 1.002 ( 21.497 -21.497 -0.000) 30.402 2.104 ( 43.270 -43.270 -0.000) 61.193 4.674 ( -10.698 10.698 0.000) 15.130 4.776 ( -5.431 5.431 0.000) 7.681 4.871 ( -3.499 3.499 0.000) 4.949 5.168 ( -3.233 3.233 0.000) 4.572 5.236 ( 0.254 -0.254 -0.000) 0.359 5.405 ( -1.701 1.701 0.000) 2.406 5.444 ( 0.002 -0.002 -0.000) 0.003 5.591 ( 4.086 -4.086 -0.000) 5.778 5.773 ( 10.656 -10.656 -0.000) 15.070 8.387 ( -15.609 15.609 0.000) 22.074 8.588 ( -4.416 4.416 0.000) 6.245 8.752 ( -6.279 6.279 0.000) 8.879 8.778 ( -2.508 2.508 0.000) 3.548 8.800 ( -5.159 5.159 0.000) 7.296 11.245 ( -11.597 11.597 0.000) 16.400 13.900 ( -3.391 3.391 0.000) 4.795 13.907 ( -3.135 3.135 0.000) 4.433 13.934 ( -5.162 5.162 0.000) 7.300 13.976 ( -3.416 3.416 0.000) 4.831 14.134 ( 0.784 -0.784 -0.000) 1.109 14.339 ( 3.448 -3.448 -0.000) 4.876 14.357 ( 3.936 -3.936 -0.000) 5.566 14.505 ( 4.262 -4.262 -0.000) 6.027 14.538 ( 8.874 -8.874 -0.000) 12.550 14.574 ( 5.580 -5.580 -0.000) 7.891 14.972 ( 6.618 -6.618 -0.000) 9.359 14.998 ( 9.037 -9.037 -0.000) 12.780 15.013 ( 8.009 -8.009 -0.000) 11.326 15.829 ( 0.398 -0.398 -0.000) 0.563 15.851 ( 1.114 -1.114 -0.000) 1.576 16.287 ( -4.244 4.244 0.000) 6.002 16.375 ( -0.999 0.999 0.000) 1.413 16.449 ( 1.504 -1.504 -0.000) 2.128 16.786 ( -2.997 2.997 0.000) 4.239 16.919 ( -4.889 4.889 0.000) 6.914 17.003 ( -2.275 2.275 0.000) 3.217 17.555 ( -1.595 1.595 0.000) 2.255 17.925 ( -3.093 3.093 0.000) 4.374 18.127 ( -1.621 1.621 0.000) 2.293 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 0.000 31.851) 31.851 1.444 ( -0.000 0.000 31.851) 31.851 2.708 ( -0.000 0.000 57.049) 57.049 4.642 ( 0.000 -0.000 -7.767) 7.767 4.642 ( 0.000 -0.000 -7.767) 7.767 4.755 ( 0.000 -0.000 -6.066) 6.066 5.196 ( 0.000 -0.000 -3.571) 3.571 5.196 ( 0.000 -0.000 -3.571) 3.571 5.387 ( 0.000 -0.000 -3.054) 3.054 5.628 ( -0.000 0.000 4.798) 4.798 5.628 ( -0.000 0.000 4.798) 4.798 5.705 ( -0.000 0.000 10.215) 10.215 8.326 ( 0.000 -0.000 -14.898) 14.898 8.387 ( 0.000 -0.000 -20.140) 20.140 8.387 ( 0.000 -0.000 -20.140) 20.140 8.474 ( 0.000 -0.000 -11.507) 11.507 8.923 ( -0.000 0.000 0.903) 0.903 10.950 ( 0.000 -0.000 -22.143) 22.143 13.738 ( 0.000 -0.000 -8.557) 8.557 13.796 ( 0.000 -0.000 -6.052) 6.052 13.948 ( 0.000 -0.000 -0.636) 0.636 14.052 ( -0.000 0.000 1.097) 1.097 14.052 ( -0.000 0.000 1.097) 1.097 14.350 ( -0.000 0.000 1.304) 1.304 14.529 ( -0.000 0.000 8.921) 8.921 14.588 ( -0.000 0.000 6.426) 6.426 14.588 ( -0.000 0.000 6.426) 6.426 14.771 ( -0.000 0.000 9.090) 9.090 15.096 ( -0.000 0.000 9.813) 9.813 15.096 ( -0.000 0.000 9.813) 9.813 15.276 ( -0.000 0.000 16.261) 16.261 15.816 ( -0.000 0.000 0.075) 0.075 15.816 ( -0.000 0.000 0.075) 0.075 16.272 ( 0.000 -0.000 -2.541) 2.541 16.272 ( 0.000 -0.000 -2.541) 2.541 16.586 ( 0.000 -0.000 -9.695) 9.695 16.622 ( -0.000 0.000 7.778) 7.778 16.984 ( 0.000 -0.000 -2.730) 2.730 16.984 ( 0.000 -0.000 -2.730) 2.730 17.472 ( 0.000 -0.000 -4.690) 4.690 17.864 ( 0.000 -0.000 -5.435) 5.435 18.069 ( 0.000 -0.000 -4.377) 4.377 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 0.211 -0.211 35.970) 35.972 1.830 ( -0.928 0.928 32.016) 32.042 3.563 ( -14.721 14.721 49.481) 53.683 4.443 ( 8.030 -8.030 -6.494) 13.082 4.495 ( 5.461 -5.461 -7.009) 10.430 4.734 ( -1.910 1.910 -3.647) 4.538 5.121 ( 0.964 -0.964 -6.522) 6.663 5.169 ( -1.283 1.283 -4.146) 4.526 5.283 ( 1.240 -1.240 -5.995) 6.246 5.527 ( 8.895 -8.895 6.639) 14.224 5.803 ( -7.116 7.116 5.513) 11.475 6.018 ( -9.643 9.643 13.017) 18.853 7.881 ( 10.923 -10.923 -21.917) 26.814 8.007 ( 8.394 -8.394 -22.829) 25.731 8.360 ( -8.748 8.748 -17.441) 21.383 8.377 ( -3.234 3.234 -15.630) 16.285 8.881 ( 4.986 -4.986 2.668) 7.540 10.647 ( 2.326 -2.326 -23.108) 23.341 13.658 ( -0.855 0.855 -6.650) 6.759 13.737 ( -1.120 1.120 -5.322) 5.553 13.913 ( 2.592 -2.592 2.192) 4.271 14.065 ( 0.881 -0.881 1.290) 1.793 14.088 ( -0.945 0.945 2.848) 3.146 14.408 ( -3.539 3.539 0.156) 5.008 14.526 ( 4.080 -4.080 4.247) 7.164 14.669 ( -1.613 1.613 3.807) 4.438 14.770 ( -4.374 4.374 7.463) 9.693 14.843 ( 0.814 -0.814 7.233) 7.324 15.251 ( -4.005 4.005 7.616) 9.491 15.262 ( -4.276 4.276 8.296) 10.266 15.453 ( 1.198 -1.198 15.424) 15.517 15.840 ( -1.507 1.507 0.806) 2.278 15.846 ( -1.831 1.831 1.005) 2.777 16.233 ( 1.707 -1.707 -0.801) 2.543 16.257 ( -0.326 0.326 -0.030) 0.463 16.474 ( -0.014 0.014 -9.659) 9.659 16.700 ( 1.407 -1.407 8.660) 8.886 16.869 ( 6.014 -6.014 -3.987) 9.394 16.923 ( 2.095 -2.095 -3.231) 4.384 17.454 ( -2.098 2.098 -2.553) 3.915 17.774 ( 1.449 -1.449 -6.695) 7.002 18.004 ( 0.448 -0.448 -5.741) 5.776 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -2.691 2.691 30.479) 30.716 2.316 ( -5.362 5.362 38.819) 39.553 4.014 ( 11.416 -11.416 -3.317) 16.482 4.200 ( 12.417 -12.417 -7.670) 19.163 4.489 ( -7.470 7.470 20.322) 22.904 4.817 ( -8.108 8.108 12.612) 17.045 5.012 ( 0.298 -0.298 -8.910) 8.920 5.110 ( 2.604 -2.604 -1.082) 3.839 5.298 ( -9.706 9.706 -8.252) 16.016 5.412 ( 8.250 -8.250 9.049) 14.765 6.039 ( -7.053 7.053 5.181) 11.240 6.428 ( -9.972 9.972 16.533) 21.731 7.361 ( 9.981 -9.981 -23.088) 27.061 7.494 ( 10.787 -10.787 -24.820) 29.133 8.232 ( 0.560 -0.560 -14.863) 14.884 8.357 ( -8.374 8.374 -17.240) 20.916 8.770 ( 6.998 -6.998 3.367) 10.453 10.339 ( 0.445 -0.445 -21.744) 21.753 13.618 ( -1.223 1.223 -4.539) 4.857 13.735 ( -3.452 3.452 -4.132) 6.396 13.896 ( 2.417 -2.417 4.678) 5.794 14.040 ( 1.812 -1.812 0.397) 2.593 14.142 ( 0.463 -0.463 3.851) 3.907 14.480 ( -2.923 2.923 -1.974) 4.581 14.482 ( 1.331 -1.331 0.575) 1.969 14.747 ( -2.751 2.751 0.431) 3.915 14.811 ( 2.594 -2.594 2.458) 4.415 15.031 ( -5.175 5.175 9.128) 11.699 15.446 ( -6.520 6.520 3.820) 9.981 15.460 ( -4.225 4.225 7.183) 9.344 15.580 ( 2.675 -2.675 14.132) 14.629 15.895 ( -2.407 2.407 0.097) 3.405 15.914 ( -2.213 2.213 1.996) 3.713 16.177 ( 2.566 -2.566 0.247) 3.638 16.262 ( 1.117 -1.117 -2.179) 2.691 16.394 ( -2.328 2.328 -3.595) 4.874 16.635 ( 8.411 -8.411 -4.713) 12.794 16.770 ( 2.859 -2.859 10.708) 11.446 16.814 ( 3.854 -3.854 -3.151) 6.295 17.488 ( -1.809 1.809 -0.536) 2.613 17.651 ( 1.509 -1.509 -7.326) 7.631 17.921 ( 0.022 -0.022 -6.900) 6.900 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -3.626 3.626 25.613) 26.122 2.917 ( -5.216 5.216 36.743) 37.476 3.624 ( 14.282 -14.282 -3.152) 20.442 3.744 ( 17.295 -17.295 -8.073) 25.757 4.589 ( 0.259 -0.259 -0.725) 0.812 4.905 ( -0.857 0.857 -10.029) 10.102 5.029 ( 0.013 -0.013 -2.644) 2.644 5.251 ( -8.013 8.013 -1.125) 11.388 5.368 ( 6.150 -6.150 12.433) 15.173 5.673 ( -16.156 16.156 19.961) 30.340 6.224 ( -4.449 4.449 0.099) 6.292 6.745 ( 3.387 -3.387 -3.911) 6.184 6.955 ( 9.892 -9.892 -21.404) 25.570 7.010 ( -5.338 5.338 1.028) 7.619 8.023 ( 5.448 -5.448 -5.500) 9.466 8.349 ( -8.162 8.162 -17.079) 20.614 8.656 ( 3.698 -3.698 -0.680) 5.274 10.148 ( -4.482 4.482 -17.978) 19.063 13.608 ( -1.687 1.687 -2.983) 3.820 13.794 ( -4.810 4.810 -2.951) 7.415 13.892 ( 3.193 -3.193 4.905) 6.667 14.008 ( 0.937 -0.937 0.413) 1.387 14.134 ( 3.899 -3.899 4.001) 6.813 14.494 ( -1.471 1.471 -4.102) 4.599 14.499 ( -3.374 3.374 -2.311) 5.301 14.761 ( 2.961 -2.961 0.746) 4.253 14.799 ( -2.599 2.599 -2.516) 4.454 15.234 ( -2.983 2.983 7.766) 8.838 15.596 ( 0.996 -0.996 7.424) 7.556 15.633 ( -6.730 6.730 0.097) 9.517 15.655 ( 3.801 -3.801 11.276) 12.492 15.962 ( -5.029 5.029 -1.872) 7.354 15.986 ( -1.537 1.537 1.663) 2.737 16.129 ( 1.622 -1.622 0.143) 2.299 16.160 ( 2.076 -2.076 -4.295) 5.203 16.387 ( 8.393 -8.393 -1.857) 12.013 16.496 ( -4.057 4.057 3.822) 6.894 16.674 ( 4.898 -4.898 -2.649) 7.417 16.804 ( 4.966 -4.966 9.601) 11.896 17.511 ( -1.131 1.131 -1.691) 2.328 17.559 ( -0.108 0.108 -4.134) 4.137 17.854 ( -1.580 1.580 -7.110) 7.453 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 15.572 -15.572 5.316) 22.654 2.989 ( 20.460 -20.460 7.017) 29.773 3.419 ( -0.320 0.320 5.254) 5.274 3.692 ( -8.611 8.611 23.717) 26.661 4.572 ( -0.432 0.432 -1.781) 1.883 4.833 ( -2.679 2.679 -8.577) 9.377 5.017 ( -1.229 1.229 -1.902) 2.576 5.315 ( -2.923 2.923 -8.067) 9.064 5.406 ( 4.333 -4.333 14.484) 15.726 5.885 ( 16.728 -16.728 -4.370) 24.058 6.386 ( 7.267 -7.267 -18.588) 21.239 6.388 ( -18.852 18.852 0.266) 26.662 6.682 ( 1.636 -1.636 -5.024) 5.531 7.423 ( -10.825 10.825 19.289) 24.626 7.961 ( 0.712 -0.712 11.541) 11.585 8.342 ( -8.173 8.173 -16.824) 20.412 8.584 ( -1.150 1.150 -6.422) 6.624 10.134 ( -9.216 9.216 -11.955) 17.685 13.625 ( -2.138 2.138 -1.820) 3.529 13.857 ( 3.279 -3.279 2.913) 5.476 13.867 ( -3.471 3.471 -2.839) 5.671 14.002 ( 0.829 -0.829 1.052) 1.575 14.091 ( 3.275 -3.275 5.178) 6.947 14.469 ( -1.124 1.124 -4.408) 4.686 14.547 ( -4.488 4.488 -6.816) 9.313 14.704 ( 3.214 -3.214 2.498) 5.187 14.810 ( -1.368 1.368 -3.340) 3.859 15.328 ( 1.558 -1.558 4.127) 4.678 15.575 ( 6.341 -6.341 5.941) 10.757 15.616 ( 6.367 -6.367 3.586) 9.692 15.770 ( -4.275 4.275 -0.977) 6.125 15.960 ( 2.678 -2.678 -4.809) 6.121 16.086 ( 0.781 -0.781 -0.428) 1.184 16.104 ( 3.285 -3.285 2.830) 5.440 16.122 ( -8.076 8.076 -0.782) 11.448 16.297 ( -1.424 1.424 5.208) 5.584 16.534 ( 4.382 -4.382 -2.005) 6.513 16.620 ( -2.318 2.318 3.125) 4.529 16.753 ( 6.452 -6.452 5.215) 10.509 17.527 ( -3.220 3.220 -2.602) 5.245 17.559 ( -0.310 0.310 1.837) 1.889 17.834 ( -3.536 3.536 -6.326) 8.064 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 26.780 -26.780 -3.587) 38.042 2.528 ( 22.545 -22.545 4.005) 32.135 3.711 ( -12.019 12.019 7.108) 18.423 4.119 ( -5.212 5.212 12.343) 14.376 4.571 ( -0.081 0.081 1.091) 1.097 4.841 ( -4.693 4.693 -4.546) 8.045 4.941 ( 11.597 -11.597 -6.124) 17.507 5.196 ( 5.010 -5.010 2.757) 7.603 5.420 ( 4.989 -4.989 -12.332) 14.208 5.485 ( 3.390 -3.390 13.105) 13.954 6.030 ( 5.750 -5.750 -15.049) 17.105 6.544 ( 7.173 -7.173 -1.919) 10.324 6.878 ( -21.775 21.775 -0.364) 30.797 7.902 ( -10.006 10.006 19.572) 24.152 8.228 ( -5.671 5.671 17.962) 19.671 8.340 ( -8.326 8.326 -16.481) 20.255 8.558 ( -4.850 4.850 -10.026) 12.147 10.296 ( -12.837 12.837 -4.897) 18.804 13.666 ( -2.647 2.647 -0.732) 3.814 13.824 ( 1.804 -1.804 2.079) 3.292 13.870 ( 0.398 -0.398 -1.830) 1.914 13.974 ( 1.644 -1.644 -0.834) 2.470 14.121 ( -0.253 0.253 4.288) 4.303 14.455 ( -0.935 0.935 -2.111) 2.491 14.548 ( -2.755 2.755 -6.180) 7.306 14.661 ( 3.155 -3.155 1.739) 4.789 14.792 ( 0.137 -0.137 -1.965) 1.974 15.239 ( 8.086 -8.086 1.033) 11.482 15.463 ( 7.288 -7.288 -0.797) 10.338 15.489 ( 5.464 -5.464 3.075) 8.317 15.739 ( 8.493 -8.493 0.238) 12.013 15.862 ( -1.548 1.548 -3.295) 3.956 16.024 ( 2.587 -2.587 -1.415) 3.923 16.086 ( 0.342 -0.342 1.278) 1.367 16.335 ( -6.176 6.176 3.543) 9.426 16.443 ( -0.554 0.554 -3.283) 3.375 16.484 ( -6.234 6.234 6.741) 11.098 16.651 ( 4.238 -4.238 1.276) 6.127 16.674 ( -0.577 0.577 -0.129) 0.826 17.584 ( 1.153 -1.153 2.925) 3.348 17.608 ( -5.061 5.061 -0.747) 7.196 17.877 ( -5.165 5.165 -3.661) 8.171 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 26.465 -26.465 -0.000) 37.427 2.030 ( 22.183 -22.183 -0.000) 31.372 3.921 ( 27.825 -27.825 -0.000) 39.350 4.062 ( -13.924 13.924 0.000) 19.692 4.601 ( 2.601 -2.601 -0.000) 3.678 4.676 ( -4.156 4.156 0.000) 5.878 4.940 ( -5.606 5.606 0.000) 7.928 5.248 ( -0.028 0.028 0.000) 0.040 5.294 ( -2.225 2.225 0.000) 3.147 5.508 ( 2.615 -2.615 -0.000) 3.698 5.801 ( 4.817 -4.817 -0.000) 6.812 6.314 ( 10.910 -10.910 -0.000) 15.429 7.410 ( -23.303 23.303 0.000) 32.956 8.300 ( -7.621 7.621 0.000) 10.778 8.378 ( -9.135 9.135 0.000) 12.919 8.509 ( -5.832 5.832 0.000) 8.248 8.603 ( -6.035 6.035 0.000) 8.535 10.600 ( -14.575 14.575 0.000) 20.612 13.734 ( -3.407 3.407 0.000) 4.818 13.821 ( -0.221 0.221 0.000) 0.313 13.840 ( 0.628 -0.628 -0.000) 0.888 13.928 ( 1.056 -1.056 -0.000) 1.494 14.159 ( -0.275 0.275 0.000) 0.389 14.450 ( 0.660 -0.660 -0.000) 0.934 14.543 ( 1.382 -1.382 -0.000) 1.955 14.596 ( 1.666 -1.666 -0.000) 2.357 14.757 ( 1.964 -1.964 -0.000) 2.778 15.016 ( 10.594 -10.594 -0.000) 14.983 15.285 ( 6.905 -6.905 -0.000) 9.766 15.369 ( 6.393 -6.393 -0.000) 9.042 15.499 ( 11.029 -11.029 -0.000) 15.597 15.864 ( 0.147 -0.147 -0.000) 0.207 15.949 ( 2.799 -2.799 -0.000) 3.959 16.113 ( -2.170 2.170 0.000) 3.069 16.365 ( 1.166 -1.166 -0.000) 1.648 16.555 ( 3.245 -3.245 -0.000) 4.590 16.590 ( -8.867 8.867 0.000) 12.539 16.657 ( -1.541 1.541 0.000) 2.179 16.748 ( -7.715 7.715 0.000) 10.911 17.565 ( 1.681 -1.681 -0.000) 2.377 17.728 ( -5.106 5.106 0.000) 7.221 17.978 ( -4.722 4.722 0.000) 6.677 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -0.000 0.000 32.580) 32.580 2.205 ( -0.000 0.000 32.580) 32.580 4.032 ( -0.000 0.000 55.103) 55.103 4.485 ( 0.000 -0.000 -5.933) 5.933 4.485 ( 0.000 -0.000 -5.933) 5.933 4.651 ( 0.000 -0.000 -2.095) 2.095 5.026 ( 0.000 -0.000 -10.865) 10.865 5.026 ( 0.000 -0.000 -10.865) 10.865 5.276 ( 0.000 -0.000 -6.469) 6.469 5.801 ( -0.000 0.000 10.671) 10.671 5.801 ( -0.000 0.000 10.671) 10.671 6.005 ( -0.000 0.000 15.158) 15.158 7.853 ( 0.000 -0.000 -24.551) 24.551 7.853 ( 0.000 -0.000 -24.551) 24.551 7.914 ( 0.000 -0.000 -19.666) 19.666 8.077 ( 0.000 -0.000 -22.779) 22.779 8.984 ( -0.000 0.000 4.652) 4.652 10.397 ( 0.000 -0.000 -23.684) 23.684 13.574 ( 0.000 -0.000 -5.291) 5.291 13.660 ( 0.000 -0.000 -5.380) 5.380 13.970 ( -0.000 0.000 2.410) 2.410 14.112 ( -0.000 0.000 3.526) 3.526 14.112 ( -0.000 0.000 3.526) 3.526 14.353 ( 0.000 -0.000 -1.282) 1.282 14.690 ( -0.000 0.000 2.410) 2.410 14.690 ( -0.000 0.000 2.410) 2.410 14.736 ( -0.000 0.000 8.355) 8.355 14.946 ( -0.000 0.000 5.619) 5.619 15.276 ( -0.000 0.000 4.541) 4.541 15.276 ( -0.000 0.000 4.541) 4.541 15.652 ( -0.000 0.000 14.809) 14.809 15.846 ( -0.000 0.000 3.105) 3.105 15.846 ( -0.000 0.000 3.105) 3.105 16.256 ( -0.000 0.000 0.618) 0.618 16.256 ( -0.000 0.000 0.618) 0.618 16.365 ( 0.000 -0.000 -8.508) 8.508 16.811 ( -0.000 0.000 7.871) 7.871 16.909 ( 0.000 -0.000 -3.146) 3.146 16.909 ( 0.000 -0.000 -3.146) 3.146 17.391 ( 0.000 -0.000 -1.289) 1.289 17.703 ( 0.000 -0.000 -8.328) 8.328 17.940 ( 0.000 -0.000 -6.379) 6.379 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 0.004 -0.004 31.530) 31.530 2.635 ( -4.040 4.040 33.733) 34.213 4.265 ( 10.054 -10.054 -1.664) 14.316 4.336 ( 6.363 -6.363 -7.489) 11.707 4.630 ( 1.404 -1.404 10.689) 10.872 4.786 ( -8.206 8.206 18.463) 21.807 4.886 ( -0.099 0.099 -12.192) 12.193 4.998 ( -8.756 8.756 1.148) 12.436 5.153 ( 2.534 -2.534 -4.172) 5.500 5.773 ( 10.143 -10.143 14.257) 20.225 6.005 ( -4.160 4.160 12.462) 13.781 6.380 ( -10.800 10.800 17.648) 23.339 7.333 ( 11.209 -11.209 -24.126) 28.868 7.425 ( 8.555 -8.555 -25.937) 28.619 7.886 ( -6.740 6.740 -26.321) 27.994 7.894 ( -10.897 10.897 -21.626) 26.555 8.998 ( 4.867 -4.867 7.429) 10.127 10.101 ( 1.559 -1.559 -22.337) 22.445 13.539 ( -1.258 1.258 -3.445) 3.877 13.620 ( -1.793 1.793 -4.481) 5.149 13.993 ( 1.036 -1.036 4.347) 4.587 14.113 ( 2.833 -2.833 2.364) 4.653 14.169 ( -1.102 1.102 3.496) 3.827 14.373 ( -3.024 3.024 -3.066) 5.262 14.594 ( 6.067 -6.067 1.722) 8.751 14.719 ( -0.733 0.733 0.821) 1.322 14.905 ( 0.392 -0.392 3.831) 3.870 14.996 ( -3.685 3.685 5.738) 7.752 15.352 ( -3.573 3.573 1.090) 5.169 15.389 ( -5.669 5.669 2.315) 8.345 15.795 ( 1.498 -1.498 12.629) 12.805 15.897 ( -0.009 0.009 4.458) 4.458 15.914 ( -1.309 1.309 5.085) 5.412 16.238 ( 1.874 -1.874 -0.030) 2.650 16.247 ( 1.105 -1.105 -4.873) 5.117 16.302 ( -2.459 2.459 -1.615) 3.834 16.771 ( 6.546 -6.546 -2.073) 9.486 16.852 ( 2.129 -2.129 -2.294) 3.786 16.928 ( -0.023 0.023 8.755) 8.755 17.428 ( -2.359 2.359 0.839) 3.440 17.583 ( 0.937 -0.937 -9.323) 9.417 17.850 ( 0.803 -0.803 -7.119) 7.209 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -0.058 0.058 27.672) 27.672 3.178 ( -7.870 7.870 32.797) 34.634 3.956 ( 14.424 -14.424 -0.923) 20.419 4.004 ( 12.816 -12.816 -10.086) 20.742 4.608 ( 2.159 -2.159 -1.499) 3.401 4.758 ( -0.657 0.657 -10.699) 10.739 4.935 ( -7.865 7.865 -8.626) 14.076 5.011 ( -0.556 0.556 -7.646) 7.686 5.628 ( -11.235 11.235 31.150) 34.968 5.723 ( 9.259 -9.259 16.657) 21.188 6.247 ( -2.317 2.317 13.993) 14.372 6.777 ( 7.136 -7.136 -12.196) 15.830 6.897 ( -8.957 8.957 9.380) 15.762 6.916 ( 8.862 -8.862 -23.277) 26.437 7.764 ( -8.939 8.939 -23.760) 26.913 7.895 ( -10.705 10.705 -21.466) 26.268 8.914 ( 10.489 -10.489 8.236) 16.967 9.850 ( -1.990 1.990 -18.521) 18.733 13.541 ( -1.491 1.491 -1.934) 2.862 13.648 ( -4.281 4.281 -3.053) 6.780 14.026 ( 1.783 -1.783 6.003) 6.511 14.053 ( 3.029 -3.029 0.593) 4.324 14.231 ( -0.325 0.325 3.412) 3.443 14.389 ( -2.296 2.296 -5.200) 6.131 14.474 ( 4.099 -4.099 -1.166) 5.913 14.742 ( -1.045 1.045 -0.430) 1.539 14.860 ( 3.583 -3.583 1.832) 5.387 15.202 ( -5.797 5.797 4.869) 9.535 15.468 ( -5.992 5.992 -0.815) 8.513 15.576 ( -7.536 7.536 2.781) 11.014 15.866 ( 3.153 -3.153 7.854) 9.031 15.926 ( 1.726 -1.726 2.820) 3.730 16.002 ( 0.015 -0.015 4.323) 4.323 16.151 ( 0.952 -0.952 -2.912) 3.208 16.177 ( 2.289 -2.289 -1.133) 3.429 16.406 ( -5.818 5.818 1.099) 8.302 16.576 ( 8.299 -8.299 -0.035) 11.737 16.756 ( 4.064 -4.064 -1.438) 5.924 17.008 ( 2.909 -2.909 8.033) 9.025 17.459 ( -0.232 0.232 -3.880) 3.893 17.499 ( -1.737 1.737 -2.058) 3.205 17.747 ( 0.157 -0.157 -7.545) 7.548 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( 4.639 -4.639 19.315) 20.398 3.537 ( 18.424 -18.424 6.063) 26.752 3.543 ( 12.541 -12.541 -10.225) 20.471 3.748 ( -8.274 8.274 18.087) 21.542 4.542 ( 0.270 -0.270 -3.533) 3.553 4.680 ( -1.923 1.923 -6.700) 7.231 4.955 ( -1.714 1.714 -2.612) 3.564 5.049 ( -8.711 8.711 -9.095) 15.312 5.725 ( 7.269 -7.269 15.765) 18.821 6.110 ( -9.366 9.366 10.329) 16.797 6.255 ( 14.942 -14.942 0.701) 21.143 6.342 ( 7.769 -7.769 -18.060) 21.139 6.622 ( -1.803 1.803 -4.060) 4.794 7.395 ( -11.494 11.494 20.819) 26.413 7.823 ( -13.359 13.359 -8.252) 20.617 7.895 ( -10.510 10.510 -20.908) 25.652 8.703 ( 12.122 -12.122 2.877) 17.383 9.800 ( -7.689 7.689 -9.316) 14.319 13.563 ( -1.780 1.780 -0.895) 2.672 13.736 ( -5.098 5.098 -1.555) 7.376 13.969 ( 3.918 -3.918 0.988) 5.628 14.059 ( 1.580 -1.580 3.465) 4.123 14.245 ( 3.903 -3.903 5.280) 7.638 14.375 ( -2.016 2.016 -4.476) 5.307 14.395 ( -1.554 1.554 -5.572) 5.989 14.758 ( -0.976 0.976 -0.894) 1.644 14.805 ( 2.977 -2.977 1.799) 4.578 15.347 ( -2.778 2.778 1.956) 4.389 15.606 ( -6.298 6.298 -1.012) 8.964 15.769 ( 0.480 -0.480 7.017) 7.050 15.819 ( 5.943 -5.943 2.484) 8.764 15.901 ( -4.406 4.406 -3.723) 7.258 15.961 ( 1.813 -1.813 -2.709) 3.730 16.121 ( 1.604 -1.604 -0.700) 2.373 16.208 ( -1.840 1.840 6.476) 6.979 16.388 ( 7.634 -7.634 0.004) 10.796 16.564 ( -5.150 5.150 1.369) 7.411 16.632 ( 5.116 -5.116 -0.830) 7.283 16.951 ( 6.181 -6.181 2.158) 9.004 17.452 ( -0.744 0.744 -0.530) 1.178 17.547 ( -3.196 3.196 1.678) 4.821 17.683 ( -1.831 1.831 -6.703) 7.186 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( 25.381 -25.381 -0.000) 35.894 3.075 ( 21.724 -21.724 -0.000) 30.722 3.526 ( -7.360 7.360 0.000) 10.408 4.071 ( -7.072 7.072 0.000) 10.001 4.534 ( -1.541 1.541 0.000) 2.179 4.708 ( -3.773 3.773 0.000) 5.336 4.993 ( -1.548 1.548 0.000) 2.189 5.155 ( -5.262 5.262 0.000) 7.442 5.691 ( 5.451 -5.451 -0.000) 7.709 5.772 ( 22.504 -22.504 -0.000) 31.826 6.053 ( 6.058 -6.058 -0.000) 8.568 6.436 ( -15.223 15.223 0.000) 21.529 6.634 ( 1.338 -1.338 -0.000) 1.892 7.882 ( -10.078 10.078 0.000) 14.252 7.913 ( -10.581 10.581 0.000) 14.964 8.140 ( -13.912 13.912 0.000) 19.674 8.475 ( 6.760 -6.760 -0.000) 9.560 9.973 ( -11.215 11.215 0.000) 15.861 13.604 ( -2.196 2.196 0.000) 3.106 13.829 ( -3.103 3.103 0.000) 4.388 13.893 ( 3.031 -3.031 -0.000) 4.286 14.026 ( 2.538 -2.538 -0.000) 3.589 14.182 ( 3.229 -3.229 -0.000) 4.566 14.400 ( -2.206 2.206 0.000) 3.120 14.428 ( -3.663 3.663 0.000) 5.180 14.749 ( 3.033 -3.033 -0.000) 4.289 14.771 ( -0.739 0.739 0.000) 1.045 15.369 ( 2.126 -2.126 -0.000) 3.006 15.634 ( 6.449 -6.449 -0.000) 9.121 15.661 ( 7.372 -7.372 -0.000) 10.426 15.765 ( -3.642 3.642 0.000) 5.150 15.889 ( 3.596 -3.596 -0.000) 5.085 16.073 ( 2.028 -2.028 -0.000) 2.868 16.114 ( -10.874 10.874 0.000) 15.379 16.189 ( 6.916 -6.916 -0.000) 9.780 16.365 ( -6.023 6.023 0.000) 8.518 16.509 ( 4.694 -4.694 -0.000) 6.638 16.641 ( -0.917 0.917 0.000) 1.297 16.814 ( 6.205 -6.205 -0.000) 8.775 17.492 ( -3.607 3.607 0.000) 5.101 17.629 ( 0.532 -0.532 -0.000) 0.753 17.710 ( -6.165 6.165 0.000) 8.719 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -0.000 0.000 29.962) 29.962 2.953 ( -0.000 0.000 29.962) 29.962 4.303 ( 0.000 -0.000 -11.657) 11.657 4.303 ( 0.000 -0.000 -11.657) 11.657 4.677 ( -0.000 0.000 4.388) 4.388 4.748 ( 0.000 -0.000 -9.912) 9.912 4.748 ( 0.000 -0.000 -9.912) 9.912 5.057 ( 0.000 -0.000 -5.171) 5.171 5.316 ( -0.000 0.000 47.012) 47.012 6.139 ( -0.000 0.000 17.757) 17.757 6.139 ( -0.000 0.000 17.757) 17.757 6.412 ( -0.000 0.000 19.279) 19.279 7.259 ( 0.000 -0.000 -25.229) 25.229 7.259 ( 0.000 -0.000 -25.229) 25.229 7.392 ( 0.000 -0.000 -35.193) 35.193 7.419 ( 0.000 -0.000 -21.986) 21.986 9.154 ( -0.000 0.000 9.966) 9.966 9.874 ( 0.000 -0.000 -20.293) 20.293 13.490 ( 0.000 -0.000 -1.792) 1.792 13.550 ( 0.000 -0.000 -3.833) 3.833 14.054 ( -0.000 0.000 4.520) 4.520 14.193 ( -0.000 0.000 2.821) 2.821 14.193 ( -0.000 0.000 2.821) 2.821 14.287 ( 0.000 -0.000 -4.165) 4.165 14.719 ( -0.000 0.000 0.445) 0.445 14.719 ( -0.000 0.000 0.445) 0.445 14.909 ( -0.000 0.000 6.160) 6.160 15.030 ( -0.000 0.000 1.468) 1.468 15.313 ( 0.000 -0.000 -0.407) 0.407 15.313 ( 0.000 -0.000 -0.407) 0.407 15.939 ( -0.000 0.000 9.168) 9.168 15.970 ( -0.000 0.000 6.778) 6.778 15.970 ( -0.000 0.000 6.778) 6.778 16.202 ( 0.000 -0.000 -5.366) 5.366 16.247 ( 0.000 -0.000 -2.357) 2.357 16.247 ( 0.000 -0.000 -2.357) 2.357 16.859 ( 0.000 -0.000 -0.882) 0.882 16.859 ( 0.000 -0.000 -0.882) 0.882 16.993 ( -0.000 0.000 8.087) 8.087 17.438 ( -0.000 0.000 5.058) 5.058 17.474 ( 0.000 -0.000 -10.834) 10.834 17.777 ( 0.000 -0.000 -7.411) 7.411 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 1.034 -1.034 23.092) 23.138 3.343 ( -5.534 5.534 23.403) 24.677 4.077 ( 5.520 -5.520 -13.828) 15.879 4.127 ( 2.423 -2.423 -9.686) 10.274 4.612 ( 3.362 -3.362 -6.318) 7.907 4.657 ( 0.421 -0.421 -5.210) 5.244 4.761 ( -1.600 1.600 4.758) 5.268 4.939 ( 0.909 -0.909 -8.575) 8.671 5.897 ( -0.925 0.925 38.805) 38.827 6.177 ( 10.892 -10.892 18.665) 24.200 6.393 ( -2.328 2.328 18.428) 18.720 6.773 ( 9.076 -9.076 -20.668) 24.329 6.819 ( 5.949 -5.949 -23.051) 24.538 6.843 ( -10.112 10.112 19.996) 24.583 7.172 ( -11.570 11.570 -31.918) 35.868 7.365 ( -11.487 11.487 -22.813) 28.006 9.232 ( 5.526 -5.526 12.042) 14.356 9.627 ( 0.731 -0.731 -17.208) 17.239 13.496 ( -1.118 1.118 -0.341) 1.617 13.535 ( -2.295 2.295 -2.431) 4.056 14.102 ( 0.756 -0.756 4.338) 4.468 14.157 ( 3.171 -3.171 0.939) 4.581 14.231 ( -1.076 1.076 1.486) 2.127 14.281 ( -2.096 2.096 -3.938) 4.929 14.617 ( 6.747 -6.747 0.422) 9.552 14.726 ( -0.335 0.335 0.067) 0.478 14.959 ( 3.144 -3.144 0.985) 4.553 15.098 ( -6.118 6.118 2.444) 8.990 15.346 ( -3.356 3.356 -0.631) 4.789 15.402 ( -7.017 7.017 -0.266) 9.927 15.991 ( 1.989 -1.989 4.849) 5.606 16.031 ( 1.782 -1.782 5.930) 6.443 16.068 ( 0.851 -0.851 3.270) 3.484 16.140 ( -0.430 0.430 -0.072) 0.612 16.190 ( 1.201 -1.201 -3.839) 4.198 16.262 ( -4.691 4.691 -3.446) 7.475 16.763 ( 6.492 -6.492 0.808) 9.216 16.825 ( 2.404 -2.404 -0.215) 3.407 17.120 ( -0.444 0.444 7.417) 7.443 17.356 ( -1.489 1.489 -9.037) 9.279 17.507 ( 0.251 -0.251 5.631) 5.642 17.675 ( 0.826 -0.826 -7.496) 7.586 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.395 ( 0.678 -0.678 -0.000) 0.959 3.672 ( -8.476 8.476 0.000) 11.986 3.769 ( 12.334 -12.334 -0.000) 17.443 3.940 ( 11.191 -11.191 -0.000) 15.827 4.502 ( 0.390 -0.390 -0.000) 0.551 4.615 ( -0.094 0.094 0.000) 0.133 4.843 ( -3.424 3.424 0.000) 4.842 4.887 ( -1.832 1.832 0.000) 2.590 6.065 ( 10.649 -10.649 -0.000) 15.060 6.116 ( 0.756 -0.756 -0.000) 1.070 6.388 ( 8.281 -8.281 -0.000) 11.711 6.518 ( 0.110 -0.110 -0.000) 0.155 6.571 ( 6.621 -6.621 -0.000) 9.364 7.335 ( -19.175 19.175 0.000) 27.117 7.370 ( -11.318 11.318 0.000) 16.007 7.379 ( -12.115 12.115 0.000) 17.133 9.061 ( 14.236 -14.236 -0.000) 20.133 9.581 ( -5.456 5.456 0.000) 7.715 13.521 ( -1.339 1.339 0.000) 1.894 13.608 ( -4.654 4.654 0.000) 6.582 14.061 ( 3.540 -3.540 -0.000) 5.006 14.129 ( 1.663 -1.663 -0.000) 2.352 14.279 ( -2.251 2.251 0.000) 3.184 14.294 ( -1.983 1.983 0.000) 2.805 14.450 ( 7.168 -7.168 -0.000) 10.137 14.736 ( -0.552 0.552 0.000) 0.780 14.886 ( 3.134 -3.134 -0.000) 4.432 15.257 ( -5.548 5.548 0.000) 7.847 15.452 ( -5.811 5.811 0.000) 8.218 15.606 ( -9.886 9.886 0.000) 13.981 15.970 ( 4.934 -4.934 -0.000) 6.978 15.984 ( 1.816 -1.816 -0.000) 2.568 15.984 ( 5.229 -5.229 -0.000) 7.395 16.142 ( 0.817 -0.817 -0.000) 1.156 16.197 ( -1.672 1.672 0.000) 2.365 16.405 ( -7.812 7.812 0.000) 11.048 16.594 ( 8.233 -8.233 -0.000) 11.643 16.742 ( 4.362 -4.362 -0.000) 6.168 17.093 ( 4.856 -4.856 -0.000) 6.868 17.410 ( -5.306 5.306 0.000) 7.504 17.512 ( 2.177 -2.177 -0.000) 3.078 17.617 ( -0.702 0.702 0.000) 0.992 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.439 ( 0.000 -0.000 -0.000) 0.000 3.439 ( 0.000 -0.000 -0.000) 0.000 4.027 ( -0.000 0.000 0.000) 0.000 4.027 ( -0.000 0.000 0.000) 0.000 4.638 ( -0.000 0.000 0.000) 0.000 4.638 ( -0.000 0.000 0.000) 0.000 4.843 ( 0.000 -0.000 -9.089) 9.089 4.843 ( -0.000 0.000 9.089) 9.089 6.442 ( 0.000 -0.000 -44.936) 44.936 6.442 ( -0.000 0.000 44.936) 44.936 6.527 ( 0.000 -0.000 -0.000) 0.000 6.527 ( 0.000 -0.000 -0.000) 0.000 6.783 ( -0.000 0.000 0.000) 0.000 6.783 ( -0.000 0.000 0.000) 0.000 6.899 ( 0.000 -0.000 -21.768) 21.768 6.899 ( -0.000 0.000 21.768) 21.768 9.453 ( 0.000 -0.000 -15.367) 15.367 9.453 ( -0.000 0.000 15.367) 15.367 13.487 ( 0.000 -0.000 -1.377) 1.377 13.487 ( -0.000 0.000 1.377) 1.377 14.172 ( 0.000 -0.000 -5.257) 5.257 14.172 ( -0.000 0.000 5.257) 5.257 14.228 ( -0.000 0.000 0.000) 0.000 14.228 ( -0.000 0.000 0.000) 0.000 14.723 ( -0.000 0.000 0.000) 0.000 14.723 ( -0.000 0.000 0.000) 0.000 15.015 ( 0.000 -0.000 -2.687) 2.687 15.015 ( -0.000 0.000 2.687) 2.687 15.302 ( -0.000 0.000 0.000) 0.000 15.302 ( -0.000 0.000 0.000) 0.000 16.093 ( 0.000 -0.000 -4.664) 4.664 16.093 ( -0.000 0.000 4.664) 4.664 16.111 ( 0.000 -0.000 -0.000) 0.000 16.111 ( 0.000 -0.000 -0.000) 0.000 16.160 ( -0.000 0.000 0.000) 0.000 16.160 ( -0.000 0.000 0.000) 0.000 16.854 ( -0.000 0.000 0.000) 0.000 16.854 ( -0.000 0.000 0.000) 0.000 17.214 ( 0.000 -0.000 -10.681) 10.681 17.214 ( -0.000 0.000 10.681) 10.681 17.596 ( 0.000 -0.000 -7.679) 7.679 17.596 ( -0.000 0.000 7.679) 7.679 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.000 -3.055 38.163) 38.285 1.605 ( -0.000 13.196 28.499) 31.406 3.169 ( -0.000 31.235 46.130) 55.709 4.414 ( 0.000 -14.480 -10.387) 17.820 4.624 ( 0.000 -1.612 -6.299) 6.502 4.762 ( 0.000 -2.168 -4.865) 5.326 5.120 ( 0.000 -8.092 -0.879) 8.139 5.221 ( 0.000 1.667 -2.270) 2.816 5.299 ( 0.000 -0.645 -6.406) 6.438 5.521 ( -0.000 -2.906 4.448) 5.313 5.690 ( -0.000 4.448 4.617) 6.411 6.012 ( -0.000 14.743 10.341) 18.008 7.940 ( 0.000 -20.967 -21.668) 30.152 8.395 ( 0.000 0.691 -19.728) 19.740 8.406 ( 0.000 -1.983 -11.689) 11.856 8.624 ( 0.000 4.426 -10.405) 11.307 8.796 ( 0.000 -10.431 1.459) 10.533 10.862 ( 0.000 -7.487 -20.212) 21.555 13.754 ( 0.000 0.962 -7.606) 7.667 13.799 ( 0.000 0.465 -4.595) 4.618 13.884 ( 0.000 -2.879 0.798) 2.987 13.979 ( 0.000 -4.454 1.908) 4.845 14.129 ( -0.000 3.274 -0.046) 3.275 14.435 ( -0.000 5.722 1.973) 6.052 14.454 ( -0.000 -1.884 4.885) 5.236 14.589 ( -0.000 -0.106 3.345) 3.347 14.745 ( -0.000 -0.783 7.355) 7.396 14.760 ( -0.000 10.161 9.322) 13.789 15.156 ( -0.000 4.461 8.532) 9.628 15.239 ( -0.000 10.068 10.362) 14.447 15.279 ( -0.000 1.106 13.561) 13.606 15.841 ( -0.000 1.565 0.547) 1.658 15.865 ( -0.000 3.541 0.245) 3.550 16.209 ( 0.000 -4.553 -1.640) 4.839 16.300 ( 0.000 2.495 -3.059) 3.947 16.581 ( -0.000 -2.919 8.141) 8.648 16.601 ( 0.000 1.113 -10.260) 10.320 16.868 ( 0.000 -8.855 -1.369) 8.960 16.913 ( 0.000 -5.582 -5.262) 7.671 17.510 ( -0.000 2.598 -2.044) 3.306 17.826 ( 0.000 -3.066 -5.369) 6.183 18.053 ( 0.000 -1.688 -4.631) 4.930 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -5.473 8.072 37.200) 38.457 2.075 ( 4.383 15.499 28.774) 32.975 4.008 ( -1.152 7.315 12.089) 14.177 4.107 ( -3.137 -7.432 3.826) 8.929 4.467 ( 14.220 3.156 2.705) 14.815 4.735 ( -5.067 0.106 0.001) 5.068 5.016 ( -2.636 -9.423 -0.790) 9.816 5.137 ( 4.954 1.202 -5.044) 7.172 5.333 ( -9.937 4.205 -5.552) 12.135 5.455 ( 11.497 0.009 3.721) 12.084 5.911 ( -13.176 4.306 5.813) 15.032 6.320 ( -2.436 12.266 12.289) 17.533 7.411 ( -0.580 -22.792 -23.510) 32.749 7.976 ( 19.684 0.229 -20.576) 28.476 8.344 ( -4.152 -2.745 -12.735) 13.673 8.512 ( -0.980 -1.958 -10.356) 10.585 8.696 ( -1.534 -7.995 0.577) 8.161 10.534 ( -1.390 -7.364 -19.914) 21.277 13.687 ( 0.152 0.968 -5.316) 5.405 13.781 ( -1.946 2.009 -3.346) 4.361 13.863 ( 2.560 -0.853 2.996) 4.032 13.986 ( -2.388 -2.847 2.313) 4.377 14.135 ( 2.904 0.335 0.799) 3.030 14.467 ( 0.243 -0.696 1.091) 1.317 14.524 ( -0.270 5.367 0.609) 5.408 14.636 ( -6.559 -2.784 0.504) 7.143 14.804 ( 0.479 -0.337 4.674) 4.711 14.998 ( -0.043 10.911 8.915) 14.090 15.328 ( -3.912 4.125 7.376) 9.312 15.430 ( 1.745 0.208 12.129) 12.255 15.485 ( -0.352 11.407 8.667) 14.330 15.876 ( -2.417 0.834 0.136) 2.560 15.927 ( -1.455 4.504 0.589) 4.769 16.152 ( 0.361 -4.163 0.633) 4.227 16.300 ( 1.599 3.226 -1.264) 3.816 16.480 ( 0.631 0.388 -9.467) 9.496 16.643 ( 2.014 -3.308 9.297) 10.071 16.682 ( 6.465 -8.670 -4.316) 11.645 16.792 ( -1.675 -7.454 -3.228) 8.294 17.527 ( 1.363 3.355 -0.306) 3.634 17.712 ( 0.434 -3.643 -6.246) 7.244 17.971 ( -1.475 -2.630 -5.943) 6.664 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -3.927 13.531 29.752) 32.919 2.575 ( 0.838 14.835 31.640) 34.955 3.651 ( 11.534 -16.020 -7.523) 21.125 3.923 ( 21.279 -10.615 -8.190) 25.150 4.582 ( -1.206 0.272 0.742) 1.442 4.945 ( -6.650 -6.223 -0.926) 9.155 4.994 ( -3.107 1.706 -3.352) 4.879 5.187 ( -5.642 13.402 13.075) 19.555 5.355 ( 12.213 1.124 6.062) 13.681 5.531 ( -12.843 10.819 5.273) 17.601 6.189 ( -12.608 7.173 2.795) 14.773 6.632 ( -6.073 5.253 12.786) 15.098 6.887 ( -2.086 -22.171 -22.100) 31.374 7.496 ( 21.128 2.625 -20.383) 29.474 8.090 ( 14.094 -9.726 -2.389) 17.290 8.440 ( -12.668 -1.394 -13.489) 18.557 8.654 ( -3.114 -2.795 -2.198) 4.727 10.291 ( -6.974 -4.131 -17.275) 19.082 13.649 ( -1.010 0.706 -3.630) 3.834 13.803 ( -1.619 1.164 -0.142) 1.999 13.879 ( 1.229 2.090 2.021) 3.157 13.993 ( -0.150 -1.442 0.125) 1.455 14.098 ( 4.044 -2.573 2.838) 5.570 14.480 ( -3.223 0.136 -1.145) 3.424 14.580 ( 0.228 5.352 -1.355) 5.525 14.664 ( -6.758 -4.928 -2.146) 8.635 14.843 ( -0.740 0.319 1.688) 1.870 15.202 ( 1.495 8.222 6.765) 10.752 15.486 ( -0.577 1.486 7.134) 7.310 15.535 ( 3.053 0.031 11.302) 11.707 15.700 ( -0.176 10.322 4.154) 11.128 15.918 ( -5.451 -0.469 -0.375) 5.484 16.006 ( -1.599 4.394 0.404) 4.693 16.115 ( 0.706 -2.481 1.032) 2.779 16.243 ( 3.663 -0.673 -6.379) 7.387 16.425 ( 8.046 -8.568 -4.392) 12.547 16.453 ( -3.291 2.191 0.288) 3.964 16.692 ( 1.750 -4.329 -1.926) 5.051 16.700 ( 4.850 -2.133 10.576) 11.829 17.539 ( 1.581 1.925 -0.096) 2.493 17.600 ( -0.790 -2.758 -5.745) 6.421 17.900 ( -3.627 -1.903 -6.177) 7.412 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 10.836 0.000 10.836) 15.325 2.965 ( 16.194 -0.000 16.194) 22.901 3.431 ( 5.833 -0.000 5.833) 8.249 3.487 ( 6.724 0.000 6.724) 9.509 4.585 ( -0.894 0.000 -0.894) 1.265 4.942 ( -4.486 -0.000 -4.486) 6.344 4.970 ( -3.729 0.000 -3.729) 5.274 5.314 ( 7.775 0.000 7.775) 10.996 5.366 ( -3.792 0.000 -3.792) 5.363 5.911 ( 7.476 -0.000 7.476) 10.573 6.368 ( -12.114 0.000 -12.114) 17.132 6.499 ( -7.447 0.000 -7.447) 10.532 6.823 ( -0.278 0.000 -0.278) 0.393 7.206 ( 1.830 -0.000 1.830) 2.588 7.897 ( 9.919 0.000 9.919) 14.027 8.429 ( -14.128 0.000 -14.128) 19.980 8.644 ( -3.087 0.000 -3.087) 4.366 10.205 ( -12.836 0.000 -12.836) 18.153 13.639 ( -2.312 0.000 -2.312) 3.269 13.824 ( 1.083 -0.000 1.083) 1.531 13.908 ( -0.771 0.000 -0.771) 1.090 13.973 ( -0.070 -0.000 -0.070) 0.100 14.071 ( 4.651 0.000 4.651) 6.577 14.499 ( -3.032 -0.000 -3.032) 4.288 14.619 ( 0.108 -0.000 0.108) 0.152 14.640 ( -5.658 0.000 -5.658) 8.002 14.861 ( -0.857 0.000 -0.857) 1.212 15.287 ( 3.518 -0.000 3.518) 4.975 15.534 ( 6.746 0.000 6.746) 9.540 15.598 ( 7.506 0.000 7.506) 10.616 15.787 ( -2.314 0.000 -2.314) 3.273 15.979 ( -1.907 0.000 -1.907) 2.697 16.061 ( -3.260 -0.000 -3.260) 4.611 16.102 ( 0.841 0.000 0.841) 1.189 16.147 ( -1.406 0.000 -1.406) 1.988 16.261 ( 3.531 0.000 3.531) 4.994 16.520 ( -0.495 0.000 -0.495) 0.701 16.622 ( 1.726 0.000 1.726) 2.440 16.724 ( 8.452 -0.000 8.452) 11.953 17.544 ( 0.182 0.000 0.182) 0.257 17.546 ( -3.358 -0.000 -3.358) 4.749 17.873 ( -5.211 -0.000 -5.211) 7.370 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -0.000 0.596 37.168) 37.173 2.310 ( -0.000 8.888 30.904) 32.157 4.171 ( -0.000 6.815 29.646) 30.419 4.217 ( 0.000 -16.808 -6.111) 17.885 4.566 ( -0.000 9.014 8.487) 12.380 4.675 ( 0.000 -1.552 -2.065) 2.584 5.073 ( 0.000 3.918 -6.658) 7.725 5.088 ( 0.000 4.242 -9.501) 10.405 5.131 ( 0.000 -10.400 -4.097) 11.178 5.649 ( -0.000 -4.361 7.553) 8.722 5.848 ( -0.000 3.480 9.556) 10.170 6.296 ( -0.000 14.589 14.365) 20.474 7.395 ( 0.000 -22.491 -24.079) 32.949 7.872 ( 0.000 1.807 -24.011) 24.079 8.028 ( 0.000 1.068 -20.256) 20.284 8.287 ( 0.000 9.530 -18.302) 20.634 8.872 ( 0.000 -9.110 5.406) 10.593 10.339 ( 0.000 -4.711 -23.154) 23.628 13.604 ( 0.000 2.185 -4.929) 5.391 13.689 ( 0.000 2.447 -4.652) 5.257 13.940 ( -0.000 -1.504 3.683) 3.978 14.046 ( 0.000 -3.922 3.399) 5.190 14.149 ( -0.000 1.570 1.634) 2.266 14.439 ( -0.000 5.864 -1.665) 6.096 14.541 ( 0.000 -5.248 2.525) 5.823 14.645 ( 0.000 -3.907 1.159) 4.075 14.894 ( -0.000 -2.317 5.242) 5.731 14.957 ( -0.000 11.214 7.022) 13.231 15.324 ( -0.000 3.913 4.962) 6.319 15.433 ( -0.000 10.720 5.088) 11.866 15.619 ( -0.000 -2.156 14.528) 14.687 15.862 ( -0.000 0.769 1.746) 1.908 15.889 ( -0.000 3.401 2.752) 4.375 16.218 ( 0.000 -2.971 1.443) 3.303 16.271 ( -0.000 1.646 0.329) 1.679 16.366 ( 0.000 -0.046 -8.834) 8.834 16.763 ( 0.000 -5.830 -2.238) 6.245 16.818 ( -0.000 -4.282 7.189) 8.368 16.828 ( 0.000 -6.237 -1.873) 6.512 17.468 ( -0.000 5.077 -1.231) 5.224 17.669 ( 0.000 -2.688 -7.939) 8.382 17.917 ( 0.000 -2.075 -6.681) 6.996 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 1.578 6.753 32.661) 33.389 2.805 ( -3.265 10.395 32.924) 34.680 3.907 ( 7.848 -17.371 -3.231) 19.333 4.157 ( 12.862 -8.091 -5.336) 16.105 4.607 ( 2.194 -1.821 1.001) 3.022 4.858 ( -5.126 2.058 -6.062) 8.201 4.957 ( -1.741 -6.128 -3.955) 7.499 5.067 ( -6.739 4.417 -7.806) 11.219 5.332 ( -8.159 16.617 22.235) 28.932 5.631 ( 12.109 -0.589 13.095) 17.845 6.078 ( -8.480 3.022 9.446) 13.048 6.653 ( -5.414 8.558 16.009) 18.943 6.862 ( -0.585 -20.838 -22.419) 30.613 7.447 ( 20.651 4.077 -23.052) 31.217 7.941 ( -14.742 2.729 -21.068) 25.858 8.169 ( -2.193 5.302 -18.247) 19.128 8.802 ( 5.503 -10.264 7.863) 14.052 10.036 ( -3.649 -3.700 -21.411) 22.033 13.586 ( -0.160 2.191 -2.995) 3.714 13.695 ( -2.767 4.174 -3.705) 6.229 13.965 ( 1.887 -1.130 5.118) 5.571 14.033 ( 1.360 -2.998 1.487) 3.612 14.178 ( -0.452 -0.701 2.777) 2.900 14.466 ( 1.734 0.062 -2.039) 2.678 14.488 ( 0.339 1.814 -2.314) 2.959 14.634 ( -6.306 -5.944 -0.486) 8.679 14.904 ( 4.296 0.061 3.807) 5.740 15.167 ( -2.460 8.583 4.674) 10.078 15.461 ( -4.103 5.889 3.749) 8.098 15.611 ( -1.117 11.003 2.171) 11.271 15.740 ( 2.244 -2.551 12.490) 12.944 15.887 ( -1.075 -1.155 1.841) 2.425 15.977 ( 0.280 3.855 3.927) 5.510 16.173 ( 1.516 -3.115 -1.688) 3.854 16.229 ( 4.325 -0.780 -3.868) 5.854 16.367 ( -6.161 2.889 0.915) 6.866 16.570 ( 5.469 -9.414 -3.523) 11.443 16.741 ( 0.279 -5.752 -1.793) 6.032 16.906 ( 2.743 -1.734 11.519) 11.967 17.509 ( 0.747 3.365 -1.670) 3.830 17.546 ( -0.710 -1.756 -6.787) 7.047 17.811 ( -1.500 -2.533 -7.389) 7.954 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( 6.365 6.389 23.080) 24.779 3.347 ( 1.433 3.295 28.561) 28.786 3.597 ( 6.726 -8.005 3.951) 11.177 3.732 ( 21.629 -11.050 -8.285) 25.662 4.573 ( 0.603 -0.758 -1.037) 1.419 4.792 ( -1.487 2.952 -9.958) 10.493 4.910 ( -6.980 -5.309 -2.502) 9.120 5.126 ( -11.917 4.288 -11.694) 17.238 5.574 ( 7.958 -2.009 12.065) 14.592 5.975 ( -7.270 15.029 19.980) 26.037 6.249 ( 4.862 -2.289 3.898) 6.639 6.412 ( -2.404 -14.616 -16.175) 21.932 6.836 ( 5.963 -0.678 -5.093) 7.871 7.196 ( -0.364 8.633 5.357) 10.167 7.929 ( -9.373 6.685 -11.807) 16.491 8.058 ( -10.409 -0.132 -17.341) 20.225 8.697 ( 9.358 -5.301 5.466) 12.064 9.878 ( -11.407 0.415 -16.107) 19.741 13.587 ( -0.695 1.709 -1.565) 2.419 13.751 ( -4.721 3.345 -2.830) 6.441 13.968 ( 4.863 -1.159 2.460) 5.572 14.002 ( -0.307 -2.504 2.485) 3.541 14.196 ( 3.569 -1.687 5.037) 6.399 14.416 ( -1.922 -0.457 -4.068) 4.523 14.489 ( -0.696 4.778 -5.617) 7.407 14.630 ( -6.381 -6.265 -0.554) 8.959 14.894 ( 5.704 2.014 2.599) 6.584 15.305 ( -2.964 2.531 1.786) 4.287 15.620 ( -3.018 5.517 2.676) 6.835 15.756 ( 2.427 4.716 3.461) 6.333 15.770 ( 4.421 -2.866 6.182) 8.123 15.918 ( -3.715 0.708 0.333) 3.797 15.994 ( 1.506 -1.072 -4.200) 4.589 16.132 ( 0.619 0.062 2.157) 2.245 16.164 ( 2.946 0.723 2.187) 3.739 16.376 ( 5.611 -6.856 -0.028) 8.860 16.500 ( -5.584 1.179 2.231) 6.128 16.643 ( 1.483 -3.084 -2.842) 4.448 16.942 ( 8.081 -2.049 8.391) 11.829 17.467 ( -1.772 0.279 -3.637) 4.055 17.537 ( -0.732 1.136 -0.338) 1.393 17.739 ( -4.313 -0.376 -7.171) 8.377 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 27.992 -15.284 3.170) 32.050 3.118 ( 27.258 -15.960 0.665) 31.593 3.550 ( -1.145 10.971 6.390) 12.747 3.958 ( -7.909 8.831 17.947) 21.509 4.559 ( 0.034 1.653 -1.108) 1.991 4.772 ( -1.964 6.306 -5.760) 8.764 4.930 ( -7.771 -3.002 -1.049) 8.396 5.152 ( -10.011 -0.297 -9.451) 13.771 5.591 ( 6.286 -4.702 9.457) 12.290 5.846 ( 23.996 -17.730 -2.655) 29.954 6.171 ( 6.320 -5.406 -11.511) 14.201 6.419 ( -16.045 16.280 2.268) 22.970 6.715 ( 8.055 2.595 -3.088) 9.009 7.537 ( -17.133 -0.645 19.590) 26.033 8.002 ( -15.461 -1.524 -16.232) 22.469 8.101 ( -12.161 9.734 0.830) 15.599 8.607 ( 9.641 4.311 0.012) 10.561 9.939 ( -17.084 4.597 -7.493) 19.213 13.605 ( -1.845 0.983 -0.579) 2.169 13.786 ( -4.045 -2.356 -1.854) 5.035 13.931 ( 3.789 1.669 0.551) 4.177 14.009 ( 0.988 -1.605 2.576) 3.191 14.173 ( 4.550 -1.275 2.941) 5.566 14.415 ( -2.442 1.916 -1.806) 3.591 14.492 ( -1.634 5.293 -5.850) 8.057 14.622 ( -5.077 -6.280 -0.037) 8.076 14.877 ( 5.846 2.647 1.288) 6.546 15.330 ( -0.427 -4.272 0.388) 4.311 15.620 ( 5.993 -6.751 0.011) 9.028 15.706 ( 9.124 -0.703 3.235) 9.706 15.792 ( 1.171 2.339 1.410) 2.972 15.870 ( 0.464 -5.058 -4.303) 6.657 16.062 ( -6.438 1.336 0.789) 6.622 16.105 ( 2.110 0.670 -0.211) 2.224 16.193 ( 2.772 0.462 4.643) 5.428 16.366 ( -2.504 5.880 2.737) 6.953 16.471 ( 0.794 -5.912 -2.405) 6.431 16.646 ( -1.884 2.280 -0.223) 2.966 16.878 ( 11.594 -0.248 3.717) 12.178 17.488 ( -4.510 2.154 -1.445) 5.203 17.577 ( -1.639 -1.029 3.002) 3.572 17.739 ( -6.299 3.115 -5.436) 8.884 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 36.097 -14.814 -0.000) 39.018 2.615 ( 26.758 -16.691 -0.000) 31.537 3.812 ( -6.638 16.020 0.000) 17.341 4.199 ( -1.283 3.263 0.000) 3.506 4.600 ( -1.825 3.699 0.000) 4.125 4.832 ( 1.357 0.653 0.000) 1.506 4.917 ( 5.500 -2.806 -0.000) 6.175 5.176 ( -7.066 -2.413 -0.000) 7.467 5.281 ( 10.588 -15.222 -0.000) 18.542 5.619 ( 6.794 -1.291 -0.000) 6.915 5.940 ( 7.662 -4.101 -0.000) 8.690 6.558 ( 10.785 -6.770 -0.000) 12.734 6.872 ( -21.789 21.133 0.000) 30.354 7.947 ( -21.168 -4.075 -0.000) 21.557 8.019 ( -16.543 2.421 0.000) 16.719 8.363 ( -13.784 3.596 0.000) 14.245 8.595 ( 8.055 12.668 0.000) 15.012 10.191 ( -19.644 7.648 0.000) 21.080 13.640 ( -3.576 0.013 0.000) 3.576 13.770 ( -3.112 -4.190 -0.000) 5.220 13.912 ( 3.922 1.272 0.000) 4.123 13.988 ( 3.042 0.245 -0.000) 3.052 14.155 ( 0.694 0.380 0.000) 0.791 14.456 ( -0.181 2.548 0.000) 2.554 14.531 ( -1.326 4.786 0.000) 4.966 14.593 ( -2.835 -6.624 -0.000) 7.205 14.848 ( 5.309 2.335 0.000) 5.799 15.217 ( 5.522 -9.910 -0.000) 11.344 15.452 ( 6.377 -6.897 -0.000) 9.394 15.587 ( 12.069 -0.159 -0.000) 12.070 15.703 ( 4.871 -11.074 -0.000) 12.098 15.851 ( -0.740 2.184 0.000) 2.306 15.990 ( 2.593 -4.872 -0.000) 5.519 16.142 ( 2.755 2.627 0.000) 3.807 16.326 ( -10.055 4.949 0.000) 11.207 16.357 ( -0.235 -5.775 -0.000) 5.779 16.559 ( -6.401 9.288 0.000) 11.281 16.680 ( 0.783 4.329 0.000) 4.399 16.765 ( 11.365 0.842 -0.000) 11.396 17.578 ( -0.595 -3.714 -0.000) 3.761 17.588 ( -6.673 4.033 0.000) 7.797 17.839 ( -6.837 4.540 0.000) 8.207 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( -0.000 4.125 31.144) 31.416 3.027 ( -0.000 6.316 28.879) 29.562 4.104 ( 0.000 -13.797 -4.827) 14.617 4.253 ( 0.000 -4.733 -8.208) 9.475 4.672 ( 0.000 -2.384 1.002) 2.586 4.698 ( 0.000 -1.139 -9.920) 9.985 4.807 ( 0.000 4.831 -11.605) 12.571 4.990 ( 0.000 -6.232 -6.291) 8.855 5.471 ( -0.000 9.958 35.593) 36.960 5.952 ( -0.000 -5.415 20.063) 20.781 6.141 ( -0.000 0.067 14.117) 14.117 6.694 ( -0.000 13.014 19.168) 23.169 6.837 ( 0.000 -19.649 -22.072) 29.551 7.297 ( 0.000 4.172 -23.965) 24.325 7.455 ( 0.000 3.909 -28.483) 28.750 7.777 ( 0.000 14.643 -24.052) 28.159 9.061 ( -0.000 -7.433 10.760) 13.078 9.814 ( 0.000 -4.521 -20.773) 21.259 13.527 ( -0.000 2.755 -1.609) 3.191 13.589 ( 0.000 3.209 -3.657) 4.865 14.041 ( -0.000 -1.017 4.557) 4.669 14.117 ( 0.000 -4.173 2.159) 4.698 14.197 ( -0.000 0.141 2.310) 2.315 14.364 ( -0.000 4.644 -4.316) 6.340 14.586 ( 0.000 -6.742 1.570) 6.922 14.647 ( 0.000 -5.687 -0.716) 5.732 14.995 ( -0.000 -0.891 3.544) 3.654 15.069 ( -0.000 8.741 2.180) 9.009 15.391 ( -0.000 6.421 1.614) 6.621 15.473 ( -0.000 10.614 -0.771) 10.642 15.898 ( -0.000 -2.887 6.360) 6.985 15.968 ( -0.000 -0.612 9.234) 9.255 15.999 ( -0.000 2.245 5.324) 5.778 16.163 ( 0.000 -2.494 -4.921) 5.517 16.266 ( 0.000 0.824 -1.323) 1.558 16.269 ( -0.000 2.060 -1.640) 2.633 16.698 ( 0.000 -10.051 -0.195) 10.053 16.789 ( 0.000 -5.409 -1.525) 5.620 17.050 ( -0.000 1.702 9.549) 9.699 17.461 ( 0.000 -1.014 -9.317) 9.372 17.471 ( -0.000 2.674 2.023) 3.353 17.748 ( 0.000 -2.408 -7.512) 7.889 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( 6.680 5.179 21.755) 23.339 3.509 ( -9.254 8.282 22.271) 25.499 3.859 ( 9.392 -11.979 -3.145) 15.543 3.986 ( 13.920 -8.794 -7.799) 18.219 4.569 ( 1.830 0.104 -5.904) 6.182 4.643 ( -1.951 0.391 -6.419) 6.720 4.807 ( -8.802 1.898 -4.771) 10.190 4.866 ( -4.350 -5.460 -5.357) 8.799 5.813 ( -1.259 -5.729 16.533) 17.542 6.094 ( 8.333 0.550 9.694) 12.796 6.340 ( -6.131 -3.827 8.316) 11.018 6.487 ( 4.846 -7.287 3.127) 9.293 6.840 ( 14.578 1.597 -14.687) 20.755 7.150 ( -4.391 10.914 11.004) 16.109 7.420 ( -19.290 11.192 -17.651) 28.441 7.686 ( -5.385 11.267 -21.523) 24.884 9.033 ( 12.334 -9.342 10.050) 18.450 9.584 ( -9.078 -2.704 -14.918) 17.671 13.547 ( 0.620 2.856 -0.461) 2.959 13.622 ( -3.789 4.345 -2.072) 6.126 14.051 ( 2.175 -3.464 0.721) 4.153 14.081 ( 0.730 -2.805 3.244) 4.350 14.254 ( -1.886 1.458 3.599) 4.317 14.359 ( -0.024 4.164 -5.223) 6.680 14.460 ( 6.232 -5.957 -0.817) 8.660 14.624 ( -6.673 -6.530 -0.193) 9.338 14.980 ( 8.040 2.675 2.213) 8.758 15.212 ( -7.608 3.597 -0.031) 8.416 15.516 ( -0.566 9.346 1.197) 9.440 15.626 ( -6.267 10.634 -0.180) 12.345 15.898 ( 1.162 -4.944 3.272) 6.042 15.994 ( 1.143 -3.582 -3.895) 5.414 16.031 ( 7.603 -0.607 6.681) 10.140 16.159 ( -0.171 1.112 3.029) 3.231 16.196 ( 3.335 2.119 -0.835) 4.039 16.379 ( -9.480 4.657 -0.726) 10.587 16.556 ( 4.984 -9.997 1.916) 11.333 16.686 ( -0.186 -7.945 -2.765) 8.414 17.132 ( 7.255 0.237 6.008) 9.423 17.398 ( -4.458 1.458 -3.034) 5.586 17.508 ( 0.817 0.743 0.731) 1.324 17.639 ( -1.713 -2.183 -6.429) 7.002 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.450 ( 23.705 -13.757 -0.000) 27.408 3.478 ( 3.413 7.440 0.000) 8.185 3.593 ( 20.116 -15.507 -0.000) 25.399 3.881 ( -8.631 8.938 0.000) 12.424 4.532 ( 1.189 2.210 0.000) 2.509 4.648 ( -2.197 3.665 0.000) 4.273 4.862 ( -8.664 -3.785 -0.000) 9.455 4.922 ( -13.134 1.966 0.000) 13.280 5.801 ( 4.214 -9.068 -0.000) 9.999 6.102 ( -7.804 0.422 0.000) 7.815 6.299 ( 20.305 -11.866 -0.000) 23.518 6.300 ( 8.720 0.999 0.000) 8.777 6.706 ( 5.747 8.331 0.000) 10.121 7.514 ( -20.569 3.972 0.000) 20.949 7.600 ( -11.528 3.393 0.000) 12.017 7.799 ( -13.903 14.778 0.000) 20.290 8.798 ( 17.677 -5.443 -0.000) 18.496 9.653 ( -15.940 1.582 0.000) 16.019 13.571 ( -0.160 2.244 0.000) 2.250 13.712 ( -5.368 2.764 0.000) 6.038 13.979 ( 3.428 -2.315 -0.000) 4.137 14.068 ( 0.554 -2.708 -0.000) 2.764 14.299 ( 6.012 -5.066 -0.000) 7.862 14.360 ( -0.864 3.222 0.000) 3.335 14.362 ( -1.894 4.645 0.000) 5.016 14.626 ( -6.517 -6.371 -0.000) 9.113 14.934 ( 7.954 3.360 0.000) 8.635 15.315 ( -6.059 -0.281 0.000) 6.065 15.636 ( -1.624 7.123 0.000) 7.306 15.815 ( 4.538 -6.353 -0.000) 7.808 15.850 ( -10.014 9.213 0.000) 13.607 15.909 ( -0.615 -4.435 -0.000) 4.478 15.921 ( 13.087 -1.159 -0.000) 13.138 16.143 ( 3.009 0.858 0.000) 3.129 16.272 ( -2.001 5.223 0.000) 5.593 16.378 ( 7.332 -8.443 -0.000) 11.183 16.551 ( -7.524 4.263 0.000) 8.648 16.559 ( 0.018 -9.503 -0.000) 9.503 17.042 ( 11.578 -0.145 -0.000) 11.579 17.441 ( -1.196 -0.904 -0.000) 1.499 17.558 ( -6.063 4.755 0.000) 7.705 17.606 ( -2.354 -1.631 -0.000) 2.864 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( -0.000 4.217 -0.254) 4.225 3.488 ( 0.000 4.217 0.254) 4.225 3.999 ( -0.000 -3.001 -3.692) 4.758 3.999 ( 0.000 -3.001 3.692) 4.758 4.579 ( -0.000 -3.080 -1.217) 3.312 4.579 ( 0.000 -3.080 1.217) 3.312 4.818 ( 0.000 -2.731 -6.872) 7.395 4.818 ( -0.000 -2.731 6.872) 7.395 6.140 ( 0.000 -13.145 -20.146) 24.055 6.140 ( -0.000 -13.145 20.146) 24.055 6.584 ( 0.000 -4.379 -17.691) 18.225 6.584 ( -0.000 -4.379 17.691) 18.225 6.826 ( -0.000 9.628 -0.039) 9.628 6.826 ( 0.000 9.628 0.039) 9.628 7.214 ( 0.000 16.469 -22.668) 28.019 7.214 ( -0.000 16.469 22.668) 28.019 9.378 ( 0.000 -5.783 -15.654) 16.688 9.378 ( -0.000 -5.783 15.654) 16.688 13.526 ( -0.000 3.131 -1.338) 3.405 13.526 ( -0.000 3.131 1.338) 3.405 14.126 ( 0.000 -3.227 -1.748) 3.671 14.126 ( 0.000 -3.227 1.748) 3.671 14.263 ( 0.000 2.453 -3.660) 4.406 14.263 ( -0.000 2.453 3.660) 4.406 14.621 ( -0.000 -6.705 -0.732) 6.745 14.621 ( 0.000 -6.705 0.732) 6.745 15.064 ( -0.000 3.215 -1.153) 3.416 15.064 ( 0.000 3.215 1.153) 3.416 15.434 ( -0.000 9.480 -1.742) 9.639 15.434 ( -0.000 9.480 1.742) 9.639 16.004 ( 0.000 -4.398 -3.852) 5.847 16.004 ( 0.000 -4.398 3.852) 5.847 16.166 ( 0.000 0.499 -2.532) 2.581 16.166 ( -0.000 0.499 2.532) 2.581 16.192 ( -0.000 3.875 -0.197) 3.880 16.192 ( 0.000 3.875 0.197) 3.880 16.741 ( 0.000 -8.364 -2.384) 8.698 16.741 ( 0.000 -8.364 2.384) 8.698 17.253 ( -0.000 2.487 -7.867) 8.251 17.253 ( 0.000 2.487 7.867) 8.251 17.576 ( 0.000 -1.592 -6.500) 6.692 17.576 ( -0.000 -1.592 6.500) 6.692 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 0.000 9.951 30.658) 32.232 3.248 ( -0.000 12.278 25.706) 28.488 3.755 ( 0.000 -14.399 1.143) 14.444 4.088 ( 0.000 -8.465 -6.946) 10.950 4.598 ( 0.000 -3.286 1.462) 3.597 4.748 ( -0.000 4.550 -12.009) 12.842 4.799 ( 0.000 -8.438 -3.646) 9.192 4.907 ( 0.000 2.957 -14.705) 15.000 5.648 ( -0.000 5.142 10.646) 11.823 6.024 ( -0.000 10.064 28.185) 29.928 6.133 ( -0.000 -1.075 3.807) 3.955 6.448 ( -0.000 -12.084 -9.513) 15.380 6.835 ( 0.000 -1.181 11.100) 11.163 7.489 ( -0.000 10.217 -14.466) 17.710 7.535 ( -0.000 1.890 -23.776) 23.851 7.974 ( 0.000 0.763 -18.834) 18.850 8.855 ( -0.000 -8.240 13.846) 16.112 9.706 ( -0.000 -3.671 -20.873) 21.193 13.587 ( -0.000 1.386 -0.738) 1.570 13.684 ( 0.000 4.080 -3.885) 5.634 13.997 ( 0.000 -2.642 2.976) 3.979 14.044 ( 0.000 -1.289 1.411) 1.911 14.213 ( 0.000 1.948 4.262) 4.686 14.453 ( 0.000 -4.644 0.162) 4.646 14.482 ( 0.000 3.686 -5.351) 6.498 14.497 ( -0.000 -4.589 -2.000) 5.006 14.985 ( 0.000 -0.878 6.135) 6.197 15.244 ( 0.000 5.579 -2.727) 6.210 15.584 ( 0.000 8.822 4.522) 9.914 15.728 ( -0.000 9.879 -1.432) 9.982 15.814 ( 0.000 -4.175 3.003) 5.143 15.938 ( 0.000 -1.708 11.834) 11.956 16.019 ( 0.000 -3.148 -5.935) 6.718 16.134 ( -0.000 1.571 3.649) 3.973 16.272 ( 0.000 0.245 2.139) 2.153 16.363 ( -0.000 6.323 -0.628) 6.354 16.453 ( 0.000 -9.804 -1.275) 9.886 16.651 ( 0.000 -5.178 -3.882) 6.472 17.055 ( 0.000 -0.732 12.324) 12.346 17.438 ( 0.000 -0.652 -5.454) 5.493 17.546 ( 0.000 3.218 -1.736) 3.657 17.668 ( 0.000 -4.256 -7.388) 8.526 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( 15.830 -0.000 15.830) 22.387 3.605 ( 6.903 0.000 6.903) 9.762 3.724 ( 2.376 -0.000 2.376) 3.361 3.784 ( 7.101 0.000 7.101) 10.042 4.579 ( 1.213 -0.000 1.213) 1.716 4.709 ( -4.610 -0.000 -4.610) 6.519 4.724 ( -5.720 0.000 -5.720) 8.089 4.834 ( -13.047 0.000 -13.047) 18.451 5.746 ( 6.076 0.000 6.076) 8.593 6.071 ( -7.914 0.000 -7.914) 11.192 6.321 ( 10.674 -0.000 10.674) 15.095 6.403 ( 8.327 0.000 8.327) 11.777 6.862 ( 2.436 0.000 2.436) 3.445 7.277 ( -1.899 0.000 -1.899) 2.685 7.602 ( -14.115 -0.000 -14.115) 19.962 7.812 ( -10.189 0.000 -10.189) 14.410 8.901 ( 12.271 0.000 12.271) 17.354 9.541 ( -14.299 0.000 -14.299) 20.222 13.592 ( 0.547 0.000 0.547) 0.774 13.688 ( -3.299 0.000 -3.299) 4.665 13.998 ( 1.256 -0.000 1.256) 1.777 14.036 ( 1.304 -0.000 1.304) 1.844 14.294 ( 4.233 0.000 4.233) 5.986 14.365 ( -0.021 -0.000 -0.021) 0.030 14.463 ( -3.098 -0.000 -3.098) 4.381 14.490 ( -3.550 0.000 -3.550) 5.020 15.018 ( 5.169 0.000 5.169) 7.310 15.258 ( -4.162 0.000 -4.162) 5.886 15.690 ( 1.391 -0.000 1.391) 1.967 15.788 ( 1.628 0.000 1.628) 2.302 15.833 ( -3.853 0.000 -3.853) 5.449 15.877 ( -1.321 -0.000 -1.321) 1.868 16.027 ( 7.521 0.000 7.521) 10.636 16.177 ( 1.584 0.000 1.584) 2.240 16.295 ( 5.578 0.000 5.578) 7.889 16.346 ( -0.089 -0.000 -0.089) 0.126 16.482 ( -1.319 0.000 -1.319) 1.865 16.536 ( -5.728 -0.000 -5.728) 8.100 17.133 ( 8.374 -0.000 8.374) 11.843 17.413 ( -2.361 -0.000 -2.361) 3.339 17.534 ( -0.590 0.000 -0.590) 0.835 17.596 ( -5.217 -0.000 -5.217) 7.377 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.630 ( -0.000 7.167 -2.478) 7.584 3.630 ( 0.000 7.167 2.478) 7.584 3.865 ( 0.000 -7.555 -11.082) 13.412 3.865 ( -0.000 -7.555 11.082) 13.412 4.579 ( -0.000 3.466 -2.547) 4.302 4.579 ( 0.000 3.466 2.547) 4.302 4.708 ( 0.000 -6.058 -2.760) 6.657 4.708 ( 0.000 -6.058 2.760) 6.657 5.921 ( 0.000 -4.861 -13.095) 13.968 5.921 ( 0.000 -4.861 13.095) 13.968 6.515 ( -0.000 -1.376 -1.261) 1.867 6.515 ( 0.000 -1.376 1.261) 1.867 7.001 ( -0.000 4.158 -13.324) 13.958 7.001 ( 0.000 4.158 13.324) 13.958 7.531 ( 0.000 8.326 -15.985) 18.023 7.531 ( -0.000 8.326 15.985) 18.023 9.238 ( -0.000 -4.398 -17.456) 18.001 9.238 ( 0.000 -4.398 17.456) 18.001 13.606 ( -0.000 2.675 -2.092) 3.396 13.606 ( 0.000 2.675 2.092) 3.396 14.047 ( -0.000 -2.590 -0.948) 2.758 14.047 ( 0.000 -2.590 0.948) 2.758 14.340 ( 0.000 4.082 -6.082) 7.325 14.340 ( -0.000 4.082 6.082) 7.325 14.466 ( -0.000 -5.930 -0.339) 5.940 14.466 ( 0.000 -5.930 0.339) 5.940 15.131 ( -0.000 1.829 -5.472) 5.770 15.131 ( 0.000 1.829 5.472) 5.770 15.670 ( -0.000 9.184 -2.784) 9.597 15.670 ( -0.000 9.184 2.784) 9.597 15.885 ( 0.000 -5.773 -4.129) 7.098 15.885 ( 0.000 -5.773 4.129) 7.098 16.176 ( 0.000 0.207 -4.439) 4.444 16.176 ( -0.000 0.207 4.439) 4.444 16.306 ( -0.000 6.169 -1.451) 6.337 16.306 ( 0.000 6.169 1.451) 6.337 16.518 ( 0.000 -9.436 -5.533) 10.938 16.518 ( 0.000 -9.436 5.533) 10.938 17.304 ( -0.000 1.414 -7.213) 7.350 17.304 ( 0.000 1.414 7.213) 7.350 17.536 ( -0.000 -1.301 -2.098) 2.469 17.536 ( 0.000 -1.301 2.098) 2.469 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/42000 10.0 805.220 805.220 805.220 0.000 -0.000 -0.000 3/42000 20.0 1096.483 1096.483 1096.483 0.000 -0.000 -0.000 3/42000 30.0 804.671 804.671 804.671 0.000 -0.000 -0.000 3/42000 40.0 524.459 524.459 524.459 0.000 -0.000 -0.000 3/42000 50.0 368.818 368.818 368.818 0.000 -0.000 -0.000 3/42000 60.0 280.463 280.463 280.463 0.000 -0.000 -0.000 3/42000 70.0 225.516 225.516 225.516 0.000 -0.000 -0.000 3/42000 80.0 188.247 188.247 188.247 0.000 -0.000 -0.000 3/42000 90.0 161.069 161.069 161.069 0.000 -0.000 -0.000 3/42000 100.0 140.150 140.150 140.150 0.000 -0.000 -0.000 3/42000 110.0 123.451 123.451 123.451 0.000 -0.000 -0.000 3/42000 120.0 109.802 109.802 109.802 0.000 -0.000 -0.000 3/42000 130.0 98.473 98.473 98.473 0.000 -0.000 -0.000 3/42000 140.0 88.968 88.968 88.968 0.000 -0.000 -0.000 3/42000 150.0 80.924 80.924 80.924 0.000 -0.000 -0.000 3/42000 160.0 74.066 74.066 74.066 0.000 -0.000 -0.000 3/42000 170.0 68.179 68.179 68.179 0.000 -0.000 -0.000 3/42000 180.0 63.092 63.092 63.092 0.000 -0.000 -0.000 3/42000 190.0 58.667 58.667 58.667 0.000 -0.000 -0.000 3/42000 200.0 54.795 54.795 54.795 0.000 -0.000 -0.000 3/42000 210.0 51.386 51.386 51.386 0.000 -0.000 -0.000 3/42000 220.0 48.368 48.368 48.368 0.000 -0.000 -0.000 3/42000 230.0 45.680 45.680 45.680 0.000 -0.000 -0.000 3/42000 240.0 43.274 43.274 43.274 0.000 -0.000 -0.000 3/42000 250.0 41.110 41.110 41.110 0.000 -0.000 -0.000 3/42000 260.0 39.154 39.154 39.154 0.000 -0.000 -0.000 3/42000 270.0 37.379 37.379 37.379 0.000 -0.000 -0.000 3/42000 280.0 35.761 35.761 35.761 0.000 -0.000 -0.000 3/42000 290.0 34.281 34.281 34.281 0.000 -0.000 -0.000 3/42000 300.0 32.922 32.922 32.922 0.000 -0.000 -0.000 3/42000 310.0 31.670 31.670 31.670 0.000 -0.000 -0.000 3/42000 320.0 30.512 30.512 30.512 0.000 -0.000 -0.000 3/42000 330.0 29.440 29.440 29.440 0.000 -0.000 -0.000 3/42000 340.0 28.442 28.442 28.442 0.000 -0.000 -0.000 3/42000 350.0 27.513 27.513 27.513 0.000 -0.000 -0.000 3/42000 360.0 26.645 26.645 26.645 0.000 -0.000 -0.000 3/42000 370.0 25.832 25.832 25.832 0.000 -0.000 -0.000 3/42000 380.0 25.069 25.069 25.069 0.000 -0.000 -0.000 3/42000 390.0 24.351 24.351 24.351 0.000 -0.000 -0.000 3/42000 400.0 23.675 23.675 23.675 0.000 -0.000 -0.000 3/42000 410.0 23.037 23.037 23.037 0.000 -0.000 -0.000 3/42000 420.0 22.434 22.434 22.434 0.000 -0.000 -0.000 3/42000 430.0 21.863 21.863 21.863 0.000 -0.000 -0.000 3/42000 440.0 21.321 21.321 21.321 0.000 -0.000 -0.000 3/42000 450.0 20.807 20.807 20.807 0.000 -0.000 -0.000 3/42000 460.0 20.318 20.318 20.318 0.000 -0.000 -0.000 3/42000 470.0 19.852 19.852 19.852 0.000 -0.000 -0.000 3/42000 480.0 19.407 19.407 19.407 0.000 -0.000 -0.000 3/42000 490.0 18.983 18.983 18.983 0.000 -0.000 -0.000 3/42000 500.0 18.578 18.578 18.578 0.000 -0.000 -0.000 3/42000 510.0 18.190 18.190 18.190 0.000 -0.000 -0.000 3/42000 520.0 17.818 17.818 17.818 0.000 -0.000 -0.000 3/42000 530.0 17.462 17.462 17.462 0.000 -0.000 -0.000 3/42000 540.0 17.121 17.121 17.121 0.000 -0.000 -0.000 3/42000 550.0 16.793 16.793 16.793 0.000 -0.000 -0.000 3/42000 560.0 16.477 16.477 16.477 0.000 -0.000 -0.000 3/42000 570.0 16.174 16.174 16.174 0.000 -0.000 -0.000 3/42000 580.0 15.882 15.882 15.882 0.000 -0.000 -0.000 3/42000 590.0 15.600 15.600 15.600 0.000 -0.000 -0.000 3/42000 600.0 15.329 15.329 15.329 0.000 -0.000 -0.000 3/42000 610.0 15.067 15.067 15.067 0.000 -0.000 -0.000 3/42000 620.0 14.814 14.814 14.814 0.000 -0.000 -0.000 3/42000 630.0 14.570 14.570 14.570 0.000 -0.000 -0.000 3/42000 640.0 14.334 14.334 14.334 0.000 -0.000 -0.000 3/42000 650.0 14.106 14.106 14.106 0.000 -0.000 -0.000 3/42000 660.0 13.885 13.885 13.885 0.000 -0.000 -0.000 3/42000 670.0 13.671 13.671 13.671 0.000 -0.000 -0.000 3/42000 680.0 13.463 13.463 13.463 0.000 -0.000 -0.000 3/42000 690.0 13.262 13.262 13.262 0.000 -0.000 -0.000 3/42000 700.0 13.068 13.068 13.068 0.000 -0.000 -0.000 3/42000 710.0 12.878 12.878 12.878 0.000 -0.000 -0.000 3/42000 720.0 12.695 12.695 12.695 0.000 -0.000 -0.000 3/42000 730.0 12.516 12.516 12.516 0.000 -0.000 -0.000 3/42000 740.0 12.343 12.343 12.343 0.000 -0.000 -0.000 3/42000 750.0 12.175 12.175 12.175 0.000 -0.000 -0.000 3/42000 760.0 12.011 12.011 12.011 0.000 -0.000 -0.000 3/42000 770.0 11.851 11.851 11.851 0.000 -0.000 -0.000 3/42000 780.0 11.696 11.696 11.696 0.000 -0.000 -0.000 3/42000 790.0 11.545 11.545 11.545 0.000 -0.000 -0.000 3/42000 800.0 11.398 11.398 11.398 0.000 -0.000 -0.000 3/42000 810.0 11.255 11.255 11.255 0.000 -0.000 -0.000 3/42000 820.0 11.115 11.115 11.115 0.000 -0.000 -0.000 3/42000 830.0 10.979 10.979 10.979 0.000 -0.000 -0.000 3/42000 840.0 10.846 10.846 10.846 0.000 -0.000 -0.000 3/42000 850.0 10.716 10.716 10.716 0.000 -0.000 -0.000 3/42000 860.0 10.590 10.590 10.590 0.000 -0.000 -0.000 3/42000 870.0 10.466 10.466 10.466 0.000 -0.000 -0.000 3/42000 880.0 10.345 10.345 10.345 0.000 -0.000 -0.000 3/42000 890.0 10.227 10.227 10.227 0.000 -0.000 -0.000 3/42000 900.0 10.112 10.112 10.112 0.000 -0.000 -0.000 3/42000 910.0 10.000 10.000 10.000 0.000 -0.000 -0.000 3/42000 920.0 9.890 9.890 9.890 0.000 -0.000 -0.000 3/42000 930.0 9.782 9.782 9.782 0.000 -0.000 -0.000 3/42000 940.0 9.677 9.677 9.677 0.000 -0.000 -0.000 3/42000 950.0 9.574 9.574 9.574 0.000 -0.000 -0.000 3/42000 960.0 9.473 9.473 9.473 0.000 -0.000 -0.000 3/42000 970.0 9.374 9.374 9.374 0.000 -0.000 -0.000 3/42000 980.0 9.278 9.278 9.278 0.000 -0.000 -0.000 3/42000 990.0 9.183 9.183 9.183 0.000 -0.000 -0.000 3/42000 1000.0 9.091 9.091 9.091 0.000 -0.000 -0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:42:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|