----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:35:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.795477215000000 4.795477215000000 b 4.795477215000000 0.000000000000000 4.795477215000000 c 4.795477215000000 4.795477215000000 0.000000000000000 Atomic positions (fractional): *1 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 2 Tb 0.12500000000000 0.62500000000000 0.12500000000000 158.925 3 Tb 0.62500000000000 0.12500000000000 0.12500000000000 158.925 4 Tb 0.12500000000000 0.12500000000000 0.62500000000000 158.925 *5 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *7 O 0.33756879211430 0.88747706929523 0.88747706929523 15.999 8 O 0.36252293070477 0.36252293070477 0.91243120788570 15.999 9 O 0.88747706929523 0.33756879211430 0.88747706929523 15.999 10 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 11 O 0.91243120788570 0.36252293070477 0.36252293070477 15.999 12 O 0.88747706929523 0.88747706929523 0.33756879211430 15.999 13 O 0.36252293070477 0.91243120788570 0.36252293070477 15.999 14 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.590954430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.590954430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.590954430000000 Atomic positions (fractional): *1 Tb 0.12500000000000 0.62500000000000 0.62500000000000 158.925 > 1 2 Tb 0.37500000000000 0.62500000000000 0.87500000000000 158.925 > 2 3 Tb 0.12500000000000 0.87500000000000 0.87500000000000 158.925 > 3 4 Tb 0.37500000000000 0.87500000000000 0.62500000000000 158.925 > 4 5 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 > 1 6 Tb 0.37500000000000 0.12500000000000 0.37500000000000 158.925 > 2 7 Tb 0.12500000000000 0.37500000000000 0.37500000000000 158.925 > 3 8 Tb 0.37500000000000 0.37500000000000 0.12500000000000 158.925 > 4 9 Tb 0.62500000000000 0.62500000000000 0.12500000000000 158.925 > 1 10 Tb 0.87500000000000 0.62500000000000 0.37500000000000 158.925 > 2 11 Tb 0.62500000000000 0.87500000000000 0.37500000000000 158.925 > 3 12 Tb 0.87500000000000 0.87500000000000 0.12500000000000 158.925 > 4 13 Tb 0.62500000000000 0.12500000000000 0.62500000000000 158.925 > 1 14 Tb 0.87500000000000 0.12500000000000 0.87500000000000 158.925 > 2 15 Tb 0.62500000000000 0.37500000000000 0.87500000000000 158.925 > 3 16 Tb 0.87500000000000 0.37500000000000 0.62500000000000 158.925 > 4 *17 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 5 18 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 6 19 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 5 20 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 6 21 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 5 22 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 23 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 5 24 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 *25 O 0.38747706929523 0.11252293070477 0.61252293070477 15.999 > 7 26 O 0.63747706929523 0.13747706929523 0.86252293070477 15.999 > 8 27 O 0.11252293070477 0.38747706929523 0.61252293070477 15.999 > 9 28 O 0.38747706929523 0.38747706929523 0.88747706929523 15.999 > 10 29 O 0.86252293070477 0.13747706929523 0.63747706929523 15.999 > 11 30 O 0.11252293070477 0.11252293070477 0.88747706929523 15.999 > 12 31 O 0.13747706929523 0.86252293070477 0.63747706929523 15.999 > 13 32 O 0.36252293070477 0.86252293070477 0.86252293070477 15.999 > 14 33 O 0.38747706929523 0.61252293070477 0.11252293070477 15.999 > 7 34 O 0.63747706929523 0.63747706929523 0.36252293070477 15.999 > 8 35 O 0.11252293070477 0.88747706929523 0.11252293070477 15.999 > 9 36 O 0.38747706929523 0.88747706929523 0.38747706929523 15.999 > 10 37 O 0.86252293070477 0.63747706929523 0.13747706929523 15.999 > 11 38 O 0.11252293070477 0.61252293070477 0.38747706929523 15.999 > 12 39 O 0.13747706929523 0.36252293070477 0.13747706929523 15.999 > 13 40 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 > 14 41 O 0.88747706929523 0.11252293070477 0.11252293070477 15.999 > 7 42 O 0.13747706929523 0.13747706929523 0.36252293070477 15.999 > 8 43 O 0.61252293070477 0.38747706929523 0.11252293070477 15.999 > 9 44 O 0.88747706929523 0.38747706929523 0.38747706929523 15.999 > 10 45 O 0.36252293070477 0.13747706929523 0.13747706929523 15.999 > 11 46 O 0.61252293070477 0.11252293070477 0.38747706929523 15.999 > 12 47 O 0.63747706929523 0.86252293070477 0.13747706929523 15.999 > 13 48 O 0.86252293070477 0.86252293070477 0.36252293070477 15.999 > 14 49 O 0.88747706929523 0.61252293070477 0.61252293070477 15.999 > 7 50 O 0.13747706929523 0.63747706929523 0.86252293070477 15.999 > 8 51 O 0.61252293070477 0.88747706929523 0.61252293070477 15.999 > 9 52 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 > 10 53 O 0.36252293070477 0.63747706929523 0.63747706929523 15.999 > 11 54 O 0.61252293070477 0.61252293070477 0.88747706929523 15.999 > 12 55 O 0.63747706929523 0.36252293070477 0.63747706929523 15.999 > 13 56 O 0.86252293070477 0.36252293070477 0.86252293070477 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.590954430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.590954430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.590954430000000 Atomic positions (fractional): *1 Tb 0.12500000000000 0.62500000000000 0.62500000000000 158.925 > 1 2 Tb 0.37500000000000 0.62500000000000 0.87500000000000 158.925 > 2 3 Tb 0.12500000000000 0.87500000000000 0.87500000000000 158.925 > 3 4 Tb 0.37500000000000 0.87500000000000 0.62500000000000 158.925 > 4 5 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 > 1 6 Tb 0.37500000000000 0.12500000000000 0.37500000000000 158.925 > 2 7 Tb 0.12500000000000 0.37500000000000 0.37500000000000 158.925 > 3 8 Tb 0.37500000000000 0.37500000000000 0.12500000000000 158.925 > 4 9 Tb 0.62500000000000 0.62500000000000 0.12500000000000 158.925 > 1 10 Tb 0.87500000000000 0.62500000000000 0.37500000000000 158.925 > 2 11 Tb 0.62500000000000 0.87500000000000 0.37500000000000 158.925 > 3 12 Tb 0.87500000000000 0.87500000000000 0.12500000000000 158.925 > 4 13 Tb 0.62500000000000 0.12500000000000 0.62500000000000 158.925 > 1 14 Tb 0.87500000000000 0.12500000000000 0.87500000000000 158.925 > 2 15 Tb 0.62500000000000 0.37500000000000 0.87500000000000 158.925 > 3 16 Tb 0.87500000000000 0.37500000000000 0.62500000000000 158.925 > 4 *17 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 5 18 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 6 19 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 5 20 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 6 21 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 5 22 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 23 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 5 24 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 *25 O 0.38747706929523 0.11252293070477 0.61252293070477 15.999 > 7 26 O 0.63747706929523 0.13747706929523 0.86252293070477 15.999 > 8 27 O 0.11252293070477 0.38747706929523 0.61252293070477 15.999 > 9 28 O 0.38747706929523 0.38747706929523 0.88747706929523 15.999 > 10 29 O 0.86252293070477 0.13747706929523 0.63747706929523 15.999 > 11 30 O 0.11252293070477 0.11252293070477 0.88747706929523 15.999 > 12 31 O 0.13747706929523 0.86252293070477 0.63747706929523 15.999 > 13 32 O 0.36252293070477 0.86252293070477 0.86252293070477 15.999 > 14 33 O 0.38747706929523 0.61252293070477 0.11252293070477 15.999 > 7 34 O 0.63747706929523 0.63747706929523 0.36252293070477 15.999 > 8 35 O 0.11252293070477 0.88747706929523 0.11252293070477 15.999 > 9 36 O 0.38747706929523 0.88747706929523 0.38747706929523 15.999 > 10 37 O 0.86252293070477 0.63747706929523 0.13747706929523 15.999 > 11 38 O 0.11252293070477 0.61252293070477 0.38747706929523 15.999 > 12 39 O 0.13747706929523 0.36252293070477 0.13747706929523 15.999 > 13 40 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 > 14 41 O 0.88747706929523 0.11252293070477 0.11252293070477 15.999 > 7 42 O 0.13747706929523 0.13747706929523 0.36252293070477 15.999 > 8 43 O 0.61252293070477 0.38747706929523 0.11252293070477 15.999 > 9 44 O 0.88747706929523 0.38747706929523 0.38747706929523 15.999 > 10 45 O 0.36252293070477 0.13747706929523 0.13747706929523 15.999 > 11 46 O 0.61252293070477 0.11252293070477 0.38747706929523 15.999 > 12 47 O 0.63747706929523 0.86252293070477 0.13747706929523 15.999 > 13 48 O 0.86252293070477 0.86252293070477 0.36252293070477 15.999 > 14 49 O 0.88747706929523 0.61252293070477 0.61252293070477 15.999 > 7 50 O 0.13747706929523 0.63747706929523 0.86252293070477 15.999 > 8 51 O 0.61252293070477 0.88747706929523 0.61252293070477 15.999 > 9 52 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 > 10 53 O 0.36252293070477 0.63747706929523 0.63747706929523 15.999 > 11 54 O 0.61252293070477 0.61252293070477 0.88747706929523 15.999 > 12 55 O 0.63747706929523 0.36252293070477 0.63747706929523 15.999 > 13 56 O 0.86252293070477 0.36252293070477 0.86252293070477 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 -------------------------- Born effective charges -------------------------- 1 Tb 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 2 Tb 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 3 Tb 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 4 Tb 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 5 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 6 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 7 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 8 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 9 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 10 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 11 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 12 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 13 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 14 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:35:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:35:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.795477215000000 4.795477215000000 b 4.795477215000000 0.000000000000000 4.795477215000000 c 4.795477215000000 4.795477215000000 0.000000000000000 Atomic positions (fractional): 1 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 2 Tb 0.12500000000000 0.62500000000000 0.12500000000000 158.925 3 Tb 0.62500000000000 0.12500000000000 0.12500000000000 158.925 4 Tb 0.12500000000000 0.12500000000000 0.62500000000000 158.925 5 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 7 O 0.33756879211430 0.88747706929523 0.88747706929523 15.999 8 O 0.36252293070477 0.36252293070477 0.91243120788570 15.999 9 O 0.88747706929523 0.33756879211430 0.88747706929523 15.999 10 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 11 O 0.91243120788570 0.36252293070477 0.36252293070477 15.999 12 O 0.88747706929523 0.88747706929523 0.33756879211430 15.999 13 O 0.36252293070477 0.91243120788570 0.36252293070477 15.999 14 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.590954430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.590954430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.590954430000000 Atomic positions (fractional): 1 Tb 0.12500000000000 0.62500000000000 0.62500000000000 158.925 > 1 2 Tb 0.37500000000000 0.62500000000000 0.87500000000000 158.925 > 2 3 Tb 0.12500000000000 0.87500000000000 0.87500000000000 158.925 > 3 4 Tb 0.37500000000000 0.87500000000000 0.62500000000000 158.925 > 4 5 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 > 1 6 Tb 0.37500000000000 0.12500000000000 0.37500000000000 158.925 > 2 7 Tb 0.12500000000000 0.37500000000000 0.37500000000000 158.925 > 3 8 Tb 0.37500000000000 0.37500000000000 0.12500000000000 158.925 > 4 9 Tb 0.62500000000000 0.62500000000000 0.12500000000000 158.925 > 1 10 Tb 0.87500000000000 0.62500000000000 0.37500000000000 158.925 > 2 11 Tb 0.62500000000000 0.87500000000000 0.37500000000000 158.925 > 3 12 Tb 0.87500000000000 0.87500000000000 0.12500000000000 158.925 > 4 13 Tb 0.62500000000000 0.12500000000000 0.62500000000000 158.925 > 1 14 Tb 0.87500000000000 0.12500000000000 0.87500000000000 158.925 > 2 15 Tb 0.62500000000000 0.37500000000000 0.87500000000000 158.925 > 3 16 Tb 0.87500000000000 0.37500000000000 0.62500000000000 158.925 > 4 17 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 17 18 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 18 19 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 17 20 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 18 21 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 17 22 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 18 23 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 17 24 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 18 25 O 0.38747706929523 0.11252293070477 0.61252293070477 15.999 > 25 26 O 0.63747706929523 0.13747706929523 0.86252293070477 15.999 > 26 27 O 0.11252293070477 0.38747706929523 0.61252293070477 15.999 > 27 28 O 0.38747706929523 0.38747706929523 0.88747706929523 15.999 > 28 29 O 0.86252293070477 0.13747706929523 0.63747706929523 15.999 > 29 30 O 0.11252293070477 0.11252293070477 0.88747706929523 15.999 > 30 31 O 0.13747706929523 0.86252293070477 0.63747706929523 15.999 > 31 32 O 0.36252293070477 0.86252293070477 0.86252293070477 15.999 > 32 33 O 0.38747706929523 0.61252293070477 0.11252293070477 15.999 > 25 34 O 0.63747706929523 0.63747706929523 0.36252293070477 15.999 > 26 35 O 0.11252293070477 0.88747706929523 0.11252293070477 15.999 > 27 36 O 0.38747706929523 0.88747706929523 0.38747706929523 15.999 > 28 37 O 0.86252293070477 0.63747706929523 0.13747706929523 15.999 > 29 38 O 0.11252293070477 0.61252293070477 0.38747706929523 15.999 > 30 39 O 0.13747706929523 0.36252293070477 0.13747706929523 15.999 > 31 40 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 > 32 41 O 0.88747706929523 0.11252293070477 0.11252293070477 15.999 > 25 42 O 0.13747706929523 0.13747706929523 0.36252293070477 15.999 > 26 43 O 0.61252293070477 0.38747706929523 0.11252293070477 15.999 > 27 44 O 0.88747706929523 0.38747706929523 0.38747706929523 15.999 > 28 45 O 0.36252293070477 0.13747706929523 0.13747706929523 15.999 > 29 46 O 0.61252293070477 0.11252293070477 0.38747706929523 15.999 > 30 47 O 0.63747706929523 0.86252293070477 0.13747706929523 15.999 > 31 48 O 0.86252293070477 0.86252293070477 0.36252293070477 15.999 > 32 49 O 0.88747706929523 0.61252293070477 0.61252293070477 15.999 > 25 50 O 0.13747706929523 0.63747706929523 0.86252293070477 15.999 > 26 51 O 0.61252293070477 0.88747706929523 0.61252293070477 15.999 > 27 52 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 > 28 53 O 0.36252293070477 0.63747706929523 0.63747706929523 15.999 > 29 54 O 0.61252293070477 0.61252293070477 0.88747706929523 15.999 > 30 55 O 0.63747706929523 0.36252293070477 0.63747706929523 15.999 > 31 56 O 0.86252293070477 0.36252293070477 0.86252293070477 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 -------------------------- Born effective charges -------------------------- 1 Tb 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 2 Tb 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 3 Tb 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 4 Tb 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 5 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 6 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 7 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 8 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 9 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 10 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 11 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 12 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 13 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 14 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:35:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:35:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.795477215000000 4.795477215000000 b 4.795477215000000 0.000000000000000 4.795477215000000 c 4.795477215000000 4.795477215000000 0.000000000000000 Atomic positions (fractional): 1 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 2 Tb 0.12500000000000 0.62500000000000 0.12500000000000 158.925 3 Tb 0.62500000000000 0.12500000000000 0.12500000000000 158.925 4 Tb 0.12500000000000 0.12500000000000 0.62500000000000 158.925 5 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 7 O 0.33756879211430 0.88747706929523 0.88747706929523 15.999 8 O 0.36252293070477 0.36252293070477 0.91243120788570 15.999 9 O 0.88747706929523 0.33756879211430 0.88747706929523 15.999 10 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 11 O 0.91243120788570 0.36252293070477 0.36252293070477 15.999 12 O 0.88747706929523 0.88747706929523 0.33756879211430 15.999 13 O 0.36252293070477 0.91243120788570 0.36252293070477 15.999 14 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.590954430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.590954430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.590954430000000 Atomic positions (fractional): 1 Tb 0.12500000000000 0.62500000000000 0.62500000000000 158.925 > 1 2 Tb 0.37500000000000 0.62500000000000 0.87500000000000 158.925 > 2 3 Tb 0.12500000000000 0.87500000000000 0.87500000000000 158.925 > 3 4 Tb 0.37500000000000 0.87500000000000 0.62500000000000 158.925 > 4 5 Tb 0.12500000000000 0.12500000000000 0.12500000000000 158.925 > 1 6 Tb 0.37500000000000 0.12500000000000 0.37500000000000 158.925 > 2 7 Tb 0.12500000000000 0.37500000000000 0.37500000000000 158.925 > 3 8 Tb 0.37500000000000 0.37500000000000 0.12500000000000 158.925 > 4 9 Tb 0.62500000000000 0.62500000000000 0.12500000000000 158.925 > 1 10 Tb 0.87500000000000 0.62500000000000 0.37500000000000 158.925 > 2 11 Tb 0.62500000000000 0.87500000000000 0.37500000000000 158.925 > 3 12 Tb 0.87500000000000 0.87500000000000 0.12500000000000 158.925 > 4 13 Tb 0.62500000000000 0.12500000000000 0.62500000000000 158.925 > 1 14 Tb 0.87500000000000 0.12500000000000 0.87500000000000 158.925 > 2 15 Tb 0.62500000000000 0.37500000000000 0.87500000000000 158.925 > 3 16 Tb 0.87500000000000 0.37500000000000 0.62500000000000 158.925 > 4 17 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 17 18 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 18 19 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 17 20 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 18 21 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 17 22 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 18 23 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 17 24 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 18 25 O 0.38747706929523 0.11252293070477 0.61252293070477 15.999 > 25 26 O 0.63747706929523 0.13747706929523 0.86252293070477 15.999 > 26 27 O 0.11252293070477 0.38747706929523 0.61252293070477 15.999 > 27 28 O 0.38747706929523 0.38747706929523 0.88747706929523 15.999 > 28 29 O 0.86252293070477 0.13747706929523 0.63747706929523 15.999 > 29 30 O 0.11252293070477 0.11252293070477 0.88747706929523 15.999 > 30 31 O 0.13747706929523 0.86252293070477 0.63747706929523 15.999 > 31 32 O 0.36252293070477 0.86252293070477 0.86252293070477 15.999 > 32 33 O 0.38747706929523 0.61252293070477 0.11252293070477 15.999 > 25 34 O 0.63747706929523 0.63747706929523 0.36252293070477 15.999 > 26 35 O 0.11252293070477 0.88747706929523 0.11252293070477 15.999 > 27 36 O 0.38747706929523 0.88747706929523 0.38747706929523 15.999 > 28 37 O 0.86252293070477 0.63747706929523 0.13747706929523 15.999 > 29 38 O 0.11252293070477 0.61252293070477 0.38747706929523 15.999 > 30 39 O 0.13747706929523 0.36252293070477 0.13747706929523 15.999 > 31 40 O 0.36252293070477 0.36252293070477 0.36252293070477 15.999 > 32 41 O 0.88747706929523 0.11252293070477 0.11252293070477 15.999 > 25 42 O 0.13747706929523 0.13747706929523 0.36252293070477 15.999 > 26 43 O 0.61252293070477 0.38747706929523 0.11252293070477 15.999 > 27 44 O 0.88747706929523 0.38747706929523 0.38747706929523 15.999 > 28 45 O 0.36252293070477 0.13747706929523 0.13747706929523 15.999 > 29 46 O 0.61252293070477 0.11252293070477 0.38747706929523 15.999 > 30 47 O 0.63747706929523 0.86252293070477 0.13747706929523 15.999 > 31 48 O 0.86252293070477 0.86252293070477 0.36252293070477 15.999 > 32 49 O 0.88747706929523 0.61252293070477 0.61252293070477 15.999 > 25 50 O 0.13747706929523 0.63747706929523 0.86252293070477 15.999 > 26 51 O 0.61252293070477 0.88747706929523 0.61252293070477 15.999 > 27 52 O 0.88747706929523 0.88747706929523 0.88747706929523 15.999 > 28 53 O 0.36252293070477 0.63747706929523 0.63747706929523 15.999 > 29 54 O 0.61252293070477 0.61252293070477 0.88747706929523 15.999 > 30 55 O 0.63747706929523 0.36252293070477 0.63747706929523 15.999 > 31 56 O 0.86252293070477 0.36252293070477 0.86252293070477 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 0.0000000 0.0000000 0.0000000 3.8423463 -------------------------- Born effective charges -------------------------- 1 Tb 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 0.6097738 0.6097738 0.6097738 3.6633089 2 Tb 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 -0.6097738 0.6097738 -0.6097738 3.6633089 3 Tb 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 4 Tb 3.6633089 0.6097738 -0.6097738 0.6097738 3.6633089 -0.6097738 -0.6097738 -0.6097738 3.6633089 5 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 6 Ca 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 0.0000000 0.0000000 0.0000000 2.4589818 7 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 8 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 9 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 10 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 11 O -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 12 O -2.4463999 0.0385197 -0.0385197 0.0385197 -2.4463999 -0.0385197 -0.0385197 -0.0385197 -2.4463999 13 O -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 -0.0385197 0.0385197 -0.0385197 -2.4463999 14 O -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 0.0385197 0.0385197 0.0385197 -2.4463999 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 1.972 ( -0.000 0.000 -0.000) 0.000 1.972 ( 0.000 0.000 -0.000) 0.000 4.236 ( -0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 -0.000) 0.000 4.415 ( -0.000 0.000 -0.000) 0.000 4.415 ( 0.000 0.000 -0.000) 0.000 4.415 ( -0.000 0.000 -0.000) 0.000 6.225 ( 0.000 0.000 -0.000) 0.000 6.225 ( 0.000 -0.000 0.000) 0.000 6.225 ( 0.000 -0.000 -0.000) 0.000 7.292 ( -0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 7.870 ( -0.000 -0.000 0.000) 0.000 7.870 ( -0.000 0.000 0.000) 0.000 7.870 ( 0.000 -0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 -0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 10.543 ( -0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 -0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.929 ( -0.000 0.000 0.000) 0.000 10.929 ( -0.000 -0.000 0.000) 0.000 11.509 ( -0.000 0.000 0.000) 0.000 11.509 ( 0.000 0.000 -0.000) 0.000 11.521 ( -0.000 -0.000 -0.000) 0.000 11.521 ( -0.000 0.000 0.000) 0.000 11.521 ( -0.000 0.000 -0.000) 0.000 12.015 ( 0.000 0.000 0.000) 0.000 12.015 ( -0.000 0.000 -0.000) 0.000 12.015 ( 0.000 -0.000 -0.000) 0.000 14.216 ( 0.000 0.000 0.000) 0.000 15.250 ( -0.000 0.000 -0.000) 0.000 15.250 ( -0.000 0.000 0.000) 0.000 15.250 ( -0.000 0.000 0.000) 0.000 16.458 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -15.295 15.295 15.295) 26.492 0.550 ( -15.295 15.295 15.295) 26.492 1.122 ( -31.752 31.752 31.752) 54.997 1.978 ( -0.309 0.309 0.309) 0.536 2.083 ( -5.947 5.947 5.947) 10.300 2.083 ( -5.947 5.947 5.947) 10.300 4.149 ( 4.811 -4.811 -4.811) 8.333 4.149 ( 4.811 -4.811 -4.811) 8.333 4.420 ( -0.351 0.351 0.351) 0.609 4.420 ( -0.351 0.351 0.351) 0.609 4.526 ( -5.987 5.987 5.987) 10.370 6.106 ( 6.245 -6.245 -6.245) 10.817 6.247 ( -1.026 1.026 1.026) 1.778 6.247 ( -1.026 1.026 1.026) 1.778 7.260 ( 1.818 -1.818 -1.818) 3.148 7.260 ( 1.818 -1.818 -1.818) 3.148 7.332 ( 2.117 -2.117 -2.117) 3.667 7.746 ( 3.055 -3.055 -3.055) 5.292 7.930 ( -3.553 3.553 3.553) 6.154 7.930 ( -3.553 3.553 3.553) 6.154 8.857 ( -0.788 0.788 0.788) 1.365 8.913 ( -3.994 3.994 3.994) 6.918 8.913 ( -3.994 3.994 3.994) 6.918 10.498 ( -5.636 5.636 5.636) 9.761 10.520 ( 1.517 -1.517 -1.517) 2.627 10.520 ( 1.517 -1.517 -1.517) 2.627 10.568 ( -1.392 1.392 1.392) 2.410 10.919 ( 0.632 -0.632 -0.632) 1.096 10.919 ( 0.632 -0.632 -0.632) 1.096 11.466 ( 2.347 -2.347 -2.347) 4.065 11.466 ( 2.347 -2.347 -2.347) 4.065 11.557 ( -2.067 2.067 2.067) 3.581 11.557 ( -2.067 2.067 2.067) 3.581 12.032 ( -0.887 0.887 0.887) 1.537 12.032 ( -0.887 0.887 0.887) 1.537 12.042 ( -1.493 1.493 1.493) 2.586 14.223 ( -0.401 0.401 0.401) 0.695 15.228 ( 1.243 -1.243 -1.243) 2.152 15.228 ( 1.243 -1.243 -1.243) 2.152 15.259 ( -0.412 0.412 0.412) 0.713 16.354 ( 5.078 -5.078 -5.078) 8.795 16.626 ( 0.251 -0.251 -0.251) 0.435 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -13.288 13.288 13.288) 23.015 1.049 ( -13.288 13.288 13.288) 23.015 1.992 ( -0.435 0.435 0.435) 0.754 2.187 ( -29.242 29.242 29.242) 50.648 2.339 ( -7.983 7.983 7.983) 13.827 2.339 ( -7.983 7.983 7.983) 13.827 3.923 ( 7.824 -7.824 -7.824) 13.552 3.923 ( 7.824 -7.824 -7.824) 13.552 4.449 ( -1.475 1.475 1.475) 2.555 4.449 ( -1.475 1.475 1.475) 2.555 4.788 ( -8.023 8.023 8.023) 13.896 5.854 ( 7.156 -7.156 -7.156) 12.394 6.272 ( -0.034 0.034 0.034) 0.058 6.272 ( -0.034 0.034 0.034) 0.058 7.156 ( 8.066 -8.066 -8.066) 13.970 7.174 ( 2.882 -2.882 -2.882) 4.991 7.174 ( 2.882 -2.882 -2.882) 4.991 7.632 ( 3.311 -3.311 -3.311) 5.736 8.126 ( -7.797 7.797 7.797) 13.504 8.126 ( -7.797 7.797 7.797) 13.504 8.894 ( -1.224 1.224 1.224) 2.120 9.115 ( -7.386 7.386 7.386) 12.793 9.115 ( -7.386 7.386 7.386) 12.793 10.417 ( 4.653 -4.653 -4.653) 8.060 10.417 ( 4.653 -4.653 -4.653) 8.060 10.632 ( -2.108 2.108 2.108) 3.651 10.768 ( -9.439 9.439 9.439) 16.349 10.883 ( 1.468 -1.468 -1.468) 2.542 10.883 ( 1.468 -1.468 -1.468) 2.542 11.360 ( 3.535 -3.535 -3.535) 6.123 11.360 ( 3.535 -3.535 -3.535) 6.123 11.660 ( -3.741 3.741 3.741) 6.479 11.660 ( -3.741 3.741 3.741) 6.479 12.066 ( -0.945 0.945 0.945) 1.637 12.066 ( -0.945 0.945 0.945) 1.637 12.107 ( -1.997 1.997 1.997) 3.458 14.248 ( -1.105 1.105 1.105) 1.914 15.169 ( 2.007 -2.007 -2.007) 3.477 15.169 ( 2.007 -2.007 -2.007) 3.477 15.259 ( 0.904 -0.904 -0.904) 1.565 16.157 ( 5.551 -5.551 -5.551) 9.615 16.584 ( 2.108 -2.108 -2.108) 3.652 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -10.421 10.421 10.421) 18.050 1.465 ( -10.421 10.421 10.421) 18.050 2.006 ( -0.346 0.346 0.346) 0.600 2.586 ( -5.655 5.655 5.655) 9.795 2.586 ( -5.655 5.655 5.655) 9.795 3.122 ( -23.828 23.828 23.828) 41.271 3.638 ( 7.929 -7.929 -7.929) 13.733 3.638 ( 7.929 -7.929 -7.929) 13.733 4.525 ( -2.747 2.747 2.747) 4.758 4.525 ( -2.747 2.747 2.747) 4.758 4.992 ( -2.884 2.884 2.884) 4.996 5.677 ( 3.026 -3.026 -3.026) 5.241 6.235 ( 2.042 -2.042 -2.042) 3.538 6.235 ( 2.042 -2.042 -2.042) 3.538 6.840 ( 8.347 -8.347 -8.347) 14.458 7.082 ( 2.116 -2.116 -2.116) 3.666 7.082 ( 2.116 -2.116 -2.116) 3.666 7.498 ( 4.564 -4.564 -4.564) 7.904 8.459 ( -10.905 10.905 10.905) 18.888 8.459 ( -10.905 10.905 10.905) 18.888 8.936 ( -1.091 1.091 1.091) 1.890 9.396 ( -8.091 8.091 8.091) 14.013 9.396 ( -8.091 8.091 8.091) 14.013 10.194 ( 7.853 -7.853 -7.853) 13.602 10.194 ( 7.853 -7.853 -7.853) 13.602 10.703 ( -1.831 1.831 1.831) 3.171 10.812 ( 2.620 -2.620 -2.620) 4.537 10.812 ( 2.620 -2.620 -2.620) 4.537 11.111 ( -9.535 9.535 9.535) 16.515 11.239 ( 3.056 -3.056 -3.056) 5.293 11.239 ( 3.056 -3.056 -3.056) 5.293 11.802 ( -4.140 4.140 4.140) 7.170 11.802 ( -4.140 4.140 4.140) 7.170 12.088 ( -0.177 0.177 0.177) 0.306 12.088 ( -0.177 0.177 0.177) 0.306 12.165 ( -1.154 1.154 1.154) 1.999 14.304 ( -2.122 2.122 2.122) 3.675 15.099 ( 1.875 -1.875 -1.875) 3.248 15.099 ( 1.875 -1.875 -1.875) 3.248 15.167 ( 4.420 -4.420 -4.420) 7.655 16.020 ( 1.931 -1.931 -1.931) 3.345 16.491 ( 3.011 -3.011 -3.011) 5.215 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -4.648 4.648 4.648) 8.051 1.741 ( -4.648 4.648 4.648) 8.051 2.014 ( -0.128 0.128 0.128) 0.221 2.709 ( -1.496 1.496 1.496) 2.590 2.709 ( -1.496 1.496 1.496) 2.590 3.425 ( 3.561 -3.561 -3.561) 6.168 3.425 ( 3.561 -3.561 -3.561) 6.168 3.754 ( -10.600 10.600 10.600) 18.359 4.612 ( -1.687 1.687 1.687) 2.921 4.612 ( -1.687 1.687 1.687) 2.921 5.049 ( -1.696 1.696 1.696) 2.937 5.545 ( 4.706 -4.706 -4.706) 8.151 6.161 ( 1.558 -1.558 -1.558) 2.699 6.161 ( 1.558 -1.558 -1.558) 2.699 6.684 ( 0.770 -0.770 -0.770) 1.334 7.035 ( 0.643 -0.643 -0.643) 1.114 7.035 ( 0.643 -0.643 -0.643) 1.114 7.342 ( 3.382 -3.382 -3.382) 5.858 8.813 ( -7.457 7.457 7.457) 12.916 8.813 ( -7.457 7.457 7.457) 12.916 8.964 ( -0.435 0.435 0.435) 0.753 9.599 ( -2.270 2.270 2.270) 3.931 9.599 ( -2.270 2.270 2.270) 3.931 9.948 ( 4.261 -4.261 -4.261) 7.380 9.948 ( 4.261 -4.261 -4.261) 7.380 10.718 ( 2.102 -2.102 -2.102) 3.641 10.718 ( 2.102 -2.102 -2.102) 3.641 10.749 ( -0.717 0.717 0.717) 1.242 11.166 ( 1.072 -1.072 -1.072) 1.856 11.166 ( 1.072 -1.072 -1.072) 1.856 11.369 ( -4.353 4.353 4.353) 7.540 11.924 ( -2.412 2.412 2.412) 4.177 11.924 ( -2.412 2.412 2.412) 4.177 12.076 ( 0.660 -0.660 -0.660) 1.142 12.076 ( 0.660 -0.660 -0.660) 1.142 12.184 ( -0.076 0.076 0.076) 0.131 14.381 ( -1.795 1.795 1.795) 3.109 15.004 ( 3.542 -3.542 -3.542) 6.136 15.050 ( 0.770 -0.770 -0.770) 1.334 15.050 ( 0.770 -0.770 -0.770) 1.334 16.005 ( -0.374 0.374 0.374) 0.647 16.400 ( 1.709 -1.709 -1.709) 2.960 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 0.000 28.099) 28.099 0.676 ( -0.000 0.000 28.099) 28.099 1.252 ( -0.000 0.000 53.084) 53.084 2.056 ( -0.000 0.000 6.662) 6.662 2.056 ( -0.000 0.000 6.662) 6.662 2.106 ( -0.000 0.000 10.922) 10.922 4.066 ( 0.000 -0.000 -12.537) 12.537 4.195 ( 0.000 -0.000 -3.548) 3.548 4.438 ( -0.000 0.000 1.886) 1.886 4.438 ( -0.000 0.000 1.886) 1.886 4.526 ( -0.000 0.000 9.330) 9.330 6.113 ( 0.000 -0.000 -8.881) 8.881 6.113 ( 0.000 -0.000 -8.881) 8.881 6.314 ( -0.000 0.000 6.297) 6.297 7.239 ( 0.000 -0.000 -9.796) 9.796 7.301 ( -0.000 0.000 0.241) 0.241 7.301 ( -0.000 0.000 0.241) 0.241 7.716 ( 0.000 -0.000 -7.668) 7.668 7.954 ( -0.000 0.000 6.279) 6.279 7.954 ( -0.000 0.000 6.279) 6.279 8.902 ( -0.000 0.000 5.491) 5.491 8.902 ( -0.000 0.000 5.491) 5.491 8.940 ( -0.000 0.000 8.166) 8.166 10.429 ( -0.000 0.000 1.978) 1.978 10.535 ( 0.000 -0.000 -0.671) 0.671 10.538 ( 0.000 -0.000 -0.487) 0.487 10.538 ( 0.000 -0.000 -0.487) 0.487 10.917 ( 0.000 -0.000 -1.016) 1.016 11.015 ( -0.000 0.000 7.777) 7.777 11.440 ( 0.000 -0.000 -6.198) 6.198 11.457 ( 0.000 -0.000 -4.422) 4.422 11.558 ( -0.000 0.000 3.254) 3.254 11.558 ( -0.000 0.000 3.254) 3.254 12.015 ( -0.000 0.000 0.035) 0.035 12.015 ( -0.000 0.000 0.035) 0.035 12.108 ( -0.000 0.000 7.704) 7.704 14.227 ( -0.000 0.000 1.131) 1.131 15.215 ( 0.000 -0.000 -2.908) 2.908 15.215 ( 0.000 -0.000 -2.908) 2.908 15.277 ( -0.000 0.000 2.393) 2.393 16.321 ( 0.000 -0.000 -10.207) 10.207 16.617 ( 0.000 -0.000 -1.573) 1.573 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -6.020 6.020 23.347) 24.850 1.068 ( -5.585 5.585 25.868) 27.047 2.010 ( -13.086 13.086 33.845) 38.574 2.080 ( 3.366 -3.366 7.803) 9.141 2.261 ( -9.463 9.463 17.300) 21.872 2.343 ( -5.452 5.452 13.181) 15.270 3.877 ( 3.177 -3.177 -12.851) 13.614 4.066 ( 6.339 -6.339 -5.288) 10.408 4.434 ( 1.162 -1.162 1.632) 2.316 4.472 ( -0.710 0.710 2.899) 3.068 4.747 ( -6.065 6.065 12.576) 15.223 5.918 ( 5.726 -5.726 -9.261) 12.302 6.039 ( -3.408 3.408 -11.248) 12.237 6.423 ( -1.372 1.372 6.681) 6.957 7.078 ( 1.447 -1.447 -12.618) 12.783 7.228 ( 5.717 -5.717 -5.356) 9.698 7.269 ( 2.477 -2.477 -0.532) 3.543 7.609 ( 0.230 -0.230 -8.519) 8.525 8.079 ( -4.335 4.335 6.953) 9.270 8.085 ( -4.697 4.697 8.435) 10.737 8.952 ( 1.694 -1.694 7.792) 8.152 9.017 ( -3.286 3.286 7.525) 8.844 9.128 ( -4.866 4.866 12.758) 14.495 10.449 ( 3.977 -3.977 -3.629) 6.694 10.462 ( 1.536 -1.536 -3.516) 4.133 10.583 ( -6.362 6.362 0.863) 9.039 10.593 ( -2.698 2.698 0.660) 3.873 10.891 ( 0.961 -0.961 -1.688) 2.167 11.083 ( 3.612 -3.612 13.928) 14.835 11.335 ( 1.051 -1.051 -9.037) 9.158 11.372 ( 1.796 -1.796 -5.916) 6.438 11.632 ( -2.239 2.239 4.373) 5.399 11.636 ( -2.478 2.478 4.836) 5.973 12.026 ( -0.878 0.878 -0.314) 1.281 12.028 ( -1.121 1.121 -0.330) 1.619 12.204 ( 0.773 -0.773 9.765) 9.826 14.252 ( -0.447 0.447 2.545) 2.622 15.158 ( 1.282 -1.282 -4.587) 4.933 15.164 ( 0.861 -0.861 -3.819) 4.009 15.308 ( 0.619 -0.619 3.707) 3.809 16.154 ( 2.655 -2.655 -11.486) 12.084 16.578 ( 0.664 -0.664 -4.298) 4.399 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -6.444 6.444 17.437) 19.675 1.489 ( -5.033 5.033 24.284) 25.305 2.092 ( 3.423 -3.423 7.819) 9.196 2.406 ( -9.909 9.909 3.756) 14.508 2.599 ( -3.817 3.817 10.574) 11.872 2.989 ( -17.497 17.497 34.103) 42.134 3.641 ( 5.328 -5.328 -9.933) 12.467 3.806 ( 9.492 -9.492 -6.423) 14.882 4.443 ( -1.273 1.273 0.137) 1.805 4.540 ( -1.730 1.730 3.411) 4.198 5.003 ( -3.012 3.012 9.335) 10.261 5.722 ( 3.496 -3.496 -3.260) 5.922 6.002 ( -4.616 4.616 -10.907) 12.711 6.466 ( 4.503 -4.503 4.252) 7.657 6.923 ( 0.663 -0.663 -11.467) 11.505 6.949 ( 6.375 -6.375 -9.656) 13.210 7.186 ( 3.578 -3.578 -1.021) 5.162 7.497 ( 1.608 -1.608 -8.665) 8.958 8.319 ( -9.434 9.434 6.494) 14.839 8.377 ( -9.986 9.986 11.961) 18.506 9.005 ( 2.223 -2.223 8.838) 9.381 9.213 ( -6.362 6.362 5.520) 10.555 9.434 ( -6.388 6.388 16.192) 18.542 10.249 ( 7.726 -7.726 -7.714) 13.375 10.313 ( 6.119 -6.119 -5.385) 10.192 10.666 ( -2.669 2.669 0.745) 3.847 10.705 ( -4.661 4.661 -5.811) 8.787 10.832 ( 1.997 -1.997 -2.645) 3.870 11.174 ( 1.340 -1.340 -2.005) 2.759 11.254 ( 0.061 -0.061 12.421) 12.422 11.254 ( 2.048 -2.048 -5.892) 6.565 11.750 ( -3.404 3.404 4.150) 6.355 11.774 ( -3.749 3.749 5.874) 7.913 12.039 ( -0.948 0.948 -1.358) 1.908 12.052 ( -1.555 1.555 -1.044) 2.435 12.281 ( 2.416 -2.416 9.236) 9.848 14.309 ( -0.943 0.943 4.528) 4.721 15.050 ( 2.011 -2.011 -7.254) 7.791 15.096 ( 1.031 -1.031 -3.737) 4.011 15.309 ( 3.907 -3.907 4.513) 7.134 15.985 ( 0.541 -0.541 -8.888) 8.921 16.489 ( 1.502 -1.502 -6.158) 6.514 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -3.825 3.825 10.094) 11.452 1.829 ( -0.670 0.670 20.842) 20.863 2.103 ( 3.638 -3.638 8.162) 9.648 2.633 ( -6.657 6.657 1.600) 9.550 2.738 ( -0.157 0.157 4.985) 4.990 3.435 ( 3.687 -3.687 -5.139) 7.320 3.523 ( 7.645 -7.645 -5.660) 12.204 3.666 ( -11.565 11.565 19.504) 25.454 4.497 ( -3.682 3.682 -1.290) 5.364 4.604 ( -1.288 1.288 0.076) 1.824 5.105 ( -0.199 0.199 7.264) 7.269 5.624 ( 5.582 -5.582 -2.102) 8.169 6.022 ( -5.461 5.461 -4.313) 8.846 6.317 ( 7.477 -7.477 -2.603) 10.889 6.696 ( 3.188 -3.188 -3.398) 5.645 6.941 ( -4.872 4.872 -3.076) 7.546 7.090 ( 3.144 -3.144 -1.888) 4.830 7.330 ( 2.485 -2.485 -10.191) 10.780 8.638 ( -11.812 11.812 3.828) 17.138 8.777 ( -9.449 9.449 13.804) 19.212 9.041 ( 3.500 -3.500 7.915) 9.336 9.389 ( -6.286 6.286 -2.107) 9.136 9.753 ( -2.274 2.274 16.009) 16.328 9.937 ( 7.692 -7.692 -9.711) 14.582 10.096 ( 7.096 -7.096 -3.390) 10.593 10.669 ( -0.685 0.685 -8.281) 8.338 10.723 ( -1.809 1.809 -0.235) 2.569 10.742 ( 2.511 -2.511 -2.909) 4.590 11.091 ( -1.585 1.585 -7.758) 8.075 11.160 ( 0.696 -0.696 -4.267) 4.379 11.464 ( 0.408 -0.408 16.296) 16.306 11.870 ( -3.104 3.104 2.436) 5.020 11.920 ( -2.529 2.529 5.007) 6.153 12.036 ( -0.879 0.879 -2.117) 2.455 12.076 ( -1.129 1.129 -0.153) 1.603 12.292 ( 4.385 -4.385 6.203) 8.770 14.396 ( -1.023 1.023 5.769) 5.948 14.905 ( 1.579 -1.579 -9.422) 9.683 15.042 ( 0.300 -0.300 -2.548) 2.583 15.244 ( 5.994 -5.994 6.230) 10.520 15.940 ( -2.850 2.850 -4.917) 6.358 16.385 ( 0.832 -0.832 -6.013) 6.127 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 3.258 -3.258 0.824) 4.680 1.944 ( 7.956 -7.956 12.127) 16.543 2.107 ( 4.254 -4.254 8.100) 10.090 2.732 ( 2.458 -2.458 -0.749) 3.556 2.738 ( -0.431 0.431 1.723) 1.828 3.378 ( 0.247 -0.247 -1.792) 1.825 3.402 ( -3.141 3.141 1.779) 4.785 3.874 ( 4.361 -4.361 -0.134) 6.169 4.558 ( -2.777 2.777 -2.429) 4.618 4.580 ( 0.581 -0.581 -5.316) 5.379 5.183 ( 5.323 -5.323 6.335) 9.838 5.495 ( -2.278 2.278 0.862) 3.335 6.136 ( 4.413 -4.413 -2.519) 6.730 6.172 ( -6.103 6.103 6.338) 10.708 6.668 ( -0.284 0.284 -0.712) 0.817 7.000 ( 1.561 -1.561 -4.024) 4.590 7.014 ( -2.542 2.542 -1.854) 4.045 7.252 ( -4.712 4.712 -2.488) 7.113 8.881 ( -4.383 4.383 0.559) 6.224 8.925 ( 6.802 -6.802 0.265) 9.623 8.979 ( 6.009 -6.009 -0.468) 8.512 9.573 ( -12.301 12.301 3.089) 17.668 9.582 ( 7.413 -7.413 -6.300) 12.231 9.904 ( 6.688 -6.688 -4.822) 10.616 10.035 ( -1.871 1.871 12.688) 12.961 10.632 ( -3.485 3.485 -4.071) 6.393 10.695 ( -0.861 0.861 -0.099) 1.222 10.741 ( -0.532 0.532 -1.155) 1.379 11.078 ( -3.607 3.607 -4.998) 7.141 11.130 ( -1.328 1.328 -2.195) 2.888 11.537 ( 6.094 -6.094 8.245) 11.927 11.925 ( -0.706 0.706 -1.049) 1.448 11.939 ( 1.883 -1.883 -1.879) 3.260 12.076 ( 1.954 -1.954 -0.481) 2.805 12.080 ( -1.938 1.938 2.346) 3.608 12.258 ( 2.873 -2.873 4.996) 6.440 14.443 ( 2.665 -2.665 3.204) 4.946 14.825 ( -4.140 4.140 -6.373) 8.654 15.030 ( -1.026 1.026 -0.776) 1.645 15.218 ( 3.901 -3.901 9.743) 11.196 15.950 ( -2.244 2.244 -5.149) 6.049 16.347 ( -2.397 2.397 -2.666) 4.313 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 10.898 -10.898 -4.773) 16.134 1.765 ( 15.044 -15.044 5.242) 21.912 2.096 ( 4.048 -4.048 6.915) 8.977 2.604 ( 4.819 -4.819 -6.915) 9.709 2.675 ( 5.044 -5.044 -3.574) 7.979 3.472 ( -7.367 7.367 1.955) 10.600 3.490 ( 22.017 -22.017 -8.749) 32.343 3.599 ( -7.674 7.674 7.590) 13.243 4.487 ( 1.059 -1.059 -5.808) 5.998 4.553 ( 0.321 -0.321 -2.911) 2.947 5.093 ( 4.763 -4.763 3.180) 7.448 5.637 ( -4.355 4.355 1.272) 6.289 6.049 ( 0.814 -0.814 -3.789) 3.960 6.405 ( -2.613 2.613 13.228) 13.734 6.740 ( -6.656 6.656 4.573) 10.465 6.936 ( -2.229 2.229 -7.206) 7.866 7.065 ( -4.495 4.495 -2.168) 6.716 7.416 ( -6.198 6.198 3.478) 9.430 8.627 ( 12.540 -12.540 -5.690) 18.625 8.635 ( 13.317 -13.317 -7.161) 20.149 8.977 ( 0.234 -0.234 1.382) 1.421 9.374 ( 5.153 -5.153 -8.427) 11.141 9.601 ( 10.465 -10.465 -5.506) 15.791 9.979 ( -13.425 13.425 4.411) 19.491 10.224 ( -2.859 2.859 11.763) 12.439 10.701 ( -4.342 4.342 -2.994) 6.832 10.701 ( 0.298 -0.298 -3.217) 3.245 10.783 ( -2.661 2.661 2.803) 4.692 11.142 ( -4.946 4.946 -1.379) 7.129 11.172 ( -3.574 3.574 -0.157) 5.057 11.385 ( 12.248 -12.248 4.247) 17.834 11.843 ( 3.553 -3.553 -2.983) 5.843 11.854 ( 3.855 -3.855 -4.315) 6.953 12.023 ( -0.148 0.148 -2.472) 2.481 12.127 ( 0.088 -0.088 1.748) 1.753 12.256 ( 2.972 -2.972 4.221) 5.956 14.367 ( 4.317 -4.317 0.399) 6.118 14.927 ( -7.603 7.603 -2.813) 11.115 15.068 ( -2.197 2.197 0.599) 3.164 15.276 ( 2.028 -2.028 10.270) 10.663 15.944 ( -3.209 3.209 -4.319) 6.264 16.421 ( -4.499 4.499 0.213) 6.367 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 14.659 -14.659 -5.258) 21.388 1.409 ( 18.629 -18.629 1.799) 26.407 2.081 ( 3.736 -3.736 5.933) 7.944 2.366 ( 6.767 -6.767 -9.322) 13.360 2.410 ( 12.472 -12.472 -10.366) 20.459 2.783 ( 28.337 -28.337 -3.940) 40.268 3.712 ( -10.499 10.499 1.813) 14.958 3.875 ( -7.985 7.985 6.409) 12.985 4.420 ( 0.291 -0.291 -2.734) 2.764 4.501 ( 1.687 -1.687 -1.029) 2.599 4.952 ( 9.801 -9.801 -0.805) 13.884 5.774 ( -6.333 6.333 4.828) 10.174 6.018 ( -4.341 4.341 -8.183) 10.230 6.512 ( 5.310 -5.310 8.958) 11.689 6.984 ( -8.082 8.082 -4.543) 12.300 7.034 ( -9.878 9.878 7.158) 15.696 7.161 ( -4.907 4.907 -0.771) 6.983 7.567 ( -4.148 4.148 1.703) 6.108 8.264 ( 11.398 -11.398 -5.037) 16.888 8.295 ( 11.171 -11.171 -2.705) 16.028 8.962 ( 2.807 -2.807 2.756) 4.832 9.138 ( 6.171 -6.171 -7.870) 11.751 9.290 ( 10.202 -10.202 -4.682) 15.168 10.288 ( -8.734 8.734 3.118) 12.740 10.415 ( -3.414 3.414 6.847) 8.378 10.642 ( 1.375 -1.375 -3.027) 3.598 10.709 ( -0.169 0.169 -6.027) 6.031 10.861 ( -1.848 1.848 1.158) 2.858 11.122 ( 11.477 -11.477 5.054) 17.000 11.278 ( -5.248 5.248 0.155) 7.423 11.281 ( -4.919 4.919 0.974) 7.025 11.707 ( 4.065 -4.065 -3.606) 6.786 11.720 ( 4.277 -4.277 -1.981) 6.364 12.009 ( -0.638 0.638 -2.069) 2.257 12.119 ( 1.638 -1.638 0.678) 2.414 12.204 ( 4.237 -4.237 1.678) 6.223 14.286 ( 2.787 -2.787 0.030) 3.941 15.066 ( -5.962 5.962 -1.061) 8.499 15.135 ( -2.591 2.591 0.854) 3.763 15.316 ( 2.167 -2.167 4.185) 5.187 16.039 ( -6.964 6.964 0.088) 9.849 16.529 ( -3.933 3.933 0.557) 5.590 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 16.967 -16.967 -0.000) 23.995 0.962 ( 20.301 -20.301 -0.000) 28.709 1.760 ( 33.716 -33.716 -0.000) 47.681 2.048 ( 3.033 -3.033 -0.000) 4.289 2.136 ( 6.332 -6.332 -0.000) 8.955 2.301 ( 13.250 -13.250 -0.000) 18.738 3.966 ( -9.951 9.951 0.000) 14.073 4.083 ( -6.230 6.230 0.000) 8.811 4.406 ( -0.228 0.228 0.000) 0.323 4.459 ( 1.607 -1.607 -0.000) 2.273 4.685 ( 10.660 -10.660 -0.000) 15.076 6.008 ( -8.001 8.001 0.000) 11.315 6.064 ( -5.513 5.513 0.000) 7.796 6.411 ( 6.607 -6.607 -0.000) 9.343 7.143 ( -6.550 6.550 0.000) 9.263 7.252 ( -4.276 4.276 0.000) 6.047 7.266 ( -4.127 4.127 0.000) 5.837 7.668 ( -4.222 4.222 0.000) 5.971 8.020 ( 7.024 -7.024 -0.000) 9.933 8.059 ( 7.951 -7.951 -0.000) 11.244 8.918 ( 2.952 -2.952 -0.000) 4.175 8.951 ( 4.633 -4.633 -0.000) 6.551 9.048 ( 8.078 -8.078 -0.000) 11.424 10.454 ( -4.409 4.409 0.000) 6.235 10.516 ( -1.716 1.716 0.000) 2.427 10.585 ( 1.540 -1.540 -0.000) 2.178 10.585 ( 5.924 -5.924 -0.000) 8.378 10.902 ( -1.185 1.185 0.000) 1.676 10.980 ( 3.868 -3.868 -0.000) 5.471 11.399 ( -4.302 4.302 0.000) 6.085 11.399 ( -4.433 4.433 0.000) 6.270 11.600 ( 3.205 -3.205 -0.000) 4.533 11.613 ( 3.705 -3.705 -0.000) 5.240 12.006 ( -0.368 0.368 0.000) 0.520 12.077 ( 2.126 -2.126 -0.000) 3.007 12.116 ( 3.873 -3.873 -0.000) 5.477 14.239 ( 1.288 -1.288 -0.000) 1.822 15.172 ( -3.620 3.620 0.000) 5.119 15.197 ( -2.135 2.135 0.000) 3.019 15.288 ( 1.725 -1.725 -0.000) 2.439 16.224 ( -7.827 7.827 0.000) 11.068 16.603 ( -2.052 2.052 0.000) 2.902 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -0.000 0.000 22.721) 22.721 1.273 ( -0.000 0.000 22.721) 22.721 2.247 ( -0.000 0.000 9.245) 9.245 2.247 ( -0.000 0.000 9.245) 9.245 2.432 ( -0.000 0.000 47.997) 47.997 2.437 ( -0.000 0.000 16.703) 16.703 3.785 ( 0.000 -0.000 -9.052) 9.052 4.072 ( 0.000 -0.000 -7.055) 7.055 4.490 ( -0.000 0.000 2.001) 2.001 4.490 ( -0.000 0.000 2.001) 2.001 4.837 ( -0.000 0.000 17.093) 17.093 5.869 ( 0.000 -0.000 -10.772) 10.772 5.869 ( 0.000 -0.000 -10.772) 10.772 6.444 ( -0.000 0.000 3.729) 3.729 6.928 ( 0.000 -0.000 -16.230) 16.230 7.280 ( 0.000 -0.000 -2.251) 2.251 7.280 ( 0.000 -0.000 -2.251) 2.251 7.460 ( 0.000 -0.000 -14.170) 14.170 8.089 ( -0.000 0.000 3.936) 3.936 8.089 ( -0.000 0.000 3.936) 3.936 9.122 ( -0.000 0.000 13.644) 13.644 9.122 ( -0.000 0.000 13.644) 13.644 9.208 ( -0.000 0.000 14.602) 14.602 10.451 ( 0.000 -0.000 -0.438) 0.438 10.513 ( 0.000 -0.000 -1.187) 1.187 10.513 ( 0.000 -0.000 -1.864) 1.864 10.513 ( 0.000 -0.000 -1.864) 1.864 10.884 ( 0.000 -0.000 -1.753) 1.753 11.214 ( 0.000 -0.000 -13.162) 13.162 11.297 ( -0.000 0.000 16.167) 16.167 11.306 ( 0.000 -0.000 -8.471) 8.471 11.669 ( -0.000 0.000 6.087) 6.087 11.669 ( -0.000 0.000 6.087) 6.087 12.017 ( -0.000 0.000 0.130) 0.130 12.017 ( -0.000 0.000 0.130) 0.130 12.333 ( -0.000 0.000 10.362) 10.362 14.288 ( -0.000 0.000 4.687) 4.687 15.124 ( 0.000 -0.000 -4.721) 4.721 15.124 ( 0.000 -0.000 -4.721) 4.721 15.366 ( -0.000 0.000 5.371) 5.371 16.026 ( 0.000 -0.000 -14.779) 14.779 16.521 ( 0.000 -0.000 -6.704) 6.704 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -2.995 2.995 17.105) 17.622 1.624 ( -8.035 8.035 20.568) 23.498 2.304 ( 3.992 -3.992 11.037) 12.398 2.352 ( -0.658 0.658 9.345) 9.392 2.670 ( -2.228 2.228 14.714) 15.047 3.081 ( -9.530 9.530 37.638) 39.978 3.668 ( 3.858 -3.858 -3.615) 6.545 3.905 ( 6.083 -6.083 -8.588) 12.155 4.478 ( 1.805 -1.805 1.898) 3.181 4.525 ( -1.527 1.527 0.804) 2.304 5.078 ( -1.638 1.638 14.910) 15.089 5.736 ( 1.233 -1.233 -4.778) 5.086 5.793 ( -3.221 3.221 -8.534) 9.673 6.511 ( -1.900 1.900 -0.156) 2.691 6.726 ( -0.408 0.408 -15.769) 15.780 7.073 ( 9.492 -9.492 -8.460) 15.866 7.225 ( 1.871 -1.871 -3.158) 4.121 7.368 ( -2.359 2.359 -11.492) 11.966 8.186 ( -5.709 5.709 1.833) 8.280 8.230 ( -9.139 9.139 3.271) 13.332 9.225 ( 4.168 -4.168 15.171) 16.276 9.284 ( 0.811 -0.811 14.951) 14.995 9.484 ( -5.797 5.797 17.260) 19.108 10.354 ( 7.023 -7.023 -4.577) 10.935 10.376 ( 4.175 -4.175 -3.747) 6.993 10.547 ( -3.786 3.786 -3.769) 6.548 10.591 ( -3.779 3.779 -1.098) 5.455 10.845 ( 1.439 -1.439 -2.109) 2.931 11.053 ( -0.432 0.432 -14.414) 14.427 11.194 ( 0.446 -0.446 -9.215) 9.236 11.493 ( 0.665 -0.665 19.883) 19.906 11.756 ( -1.129 1.129 6.026) 6.234 11.773 ( -2.371 2.371 6.630) 7.429 12.020 ( -0.087 0.087 -0.212) 0.245 12.024 ( -0.502 0.502 0.034) 0.710 12.430 ( 1.183 -1.183 8.112) 8.283 14.362 ( -0.291 0.291 7.398) 7.410 15.034 ( 2.582 -2.582 -5.583) 6.670 15.063 ( 0.380 -0.380 -4.637) 4.668 15.431 ( 1.014 -1.014 6.846) 6.994 15.848 ( -0.386 0.386 -14.503) 14.513 16.424 ( 0.522 -0.522 -8.826) 8.857 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -2.896 2.896 9.539) 10.381 2.070 ( -6.723 6.723 23.558) 25.404 2.340 ( 4.838 -4.838 13.184) 14.854 2.485 ( -4.170 4.170 3.866) 7.051 2.827 ( 1.176 -1.176 9.108) 9.258 3.485 ( 4.610 -4.610 -2.369) 6.937 3.627 ( 8.106 -8.106 -8.972) 14.556 3.677 ( -6.934 6.934 19.979) 22.256 4.494 ( 0.424 -0.424 5.881) 5.912 4.558 ( -1.466 1.466 -2.309) 3.103 5.180 ( 0.949 -0.949 5.770) 5.924 5.732 ( 2.275 -2.275 3.469) 4.731 5.836 ( -6.537 6.537 -2.758) 9.647 6.386 ( 4.592 -4.592 -8.853) 10.980 6.740 ( -7.799 7.799 -4.458) 11.897 6.779 ( 6.253 -6.253 -4.589) 9.963 7.129 ( 2.879 -2.879 -3.517) 5.380 7.233 ( 1.545 -1.545 -13.538) 13.713 8.394 ( -10.699 10.699 0.584) 15.143 8.581 ( -16.349 16.349 4.957) 23.647 9.283 ( 5.863 -5.863 13.725) 16.035 9.396 ( 3.060 -3.060 9.508) 10.447 9.829 ( -6.159 6.159 16.602) 18.748 10.081 ( 10.664 -10.664 -5.978) 16.223 10.206 ( 5.979 -5.979 -3.458) 9.135 10.540 ( -1.495 1.495 -7.806) 8.087 10.652 ( -3.058 3.058 -2.477) 4.984 10.771 ( 2.582 -2.582 -2.230) 4.279 10.929 ( -2.519 2.519 -11.703) 12.233 11.092 ( -0.526 0.526 -7.738) 7.774 11.698 ( 1.865 -1.865 17.350) 17.549 11.854 ( -1.708 1.708 4.783) 5.359 11.916 ( -3.278 3.278 5.840) 7.457 12.009 ( 0.370 -0.370 -1.122) 1.238 12.052 ( -1.570 1.570 1.844) 2.887 12.453 ( 3.228 -3.228 4.294) 6.267 14.460 ( -0.128 0.128 8.013) 8.015 14.885 ( 4.128 -4.128 -5.921) 8.315 15.009 ( -0.003 0.003 -3.478) 3.478 15.439 ( 4.506 -4.506 5.670) 8.530 15.770 ( -4.717 4.717 -8.522) 10.822 16.305 ( 0.172 -0.172 -9.501) 9.504 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.458 -0.458 2.454) 2.538 2.344 ( 8.310 -8.310 21.314) 24.339 2.377 ( 6.281 -6.281 14.184) 16.736 2.673 ( -8.577 8.577 2.513) 12.387 2.810 ( 4.957 -4.957 0.297) 7.017 3.327 ( 0.657 -0.657 -7.303) 7.362 3.388 ( 3.817 -3.817 -5.281) 7.552 3.935 ( -1.488 1.488 5.454) 5.846 4.525 ( 0.251 -0.251 -5.332) 5.344 4.553 ( 1.499 -1.499 5.464) 5.861 5.292 ( -4.066 4.066 6.330) 8.552 5.559 ( 10.711 -10.711 -3.409) 15.527 6.038 ( -9.953 9.953 4.024) 14.640 6.243 ( 3.430 -3.430 1.961) 5.232 6.681 ( 1.109 -1.109 1.210) 1.980 6.881 ( -3.340 3.340 -8.230) 9.489 7.014 ( 3.354 -3.354 -3.955) 6.176 7.072 ( -5.393 5.393 -7.462) 10.670 8.665 ( -11.695 11.695 -0.326) 16.542 9.020 ( -10.195 10.195 6.453) 15.796 9.225 ( 10.444 -10.444 6.101) 15.981 9.344 ( 0.858 -0.858 -1.136) 1.662 9.741 ( 10.662 -10.662 -5.090) 15.914 10.024 ( 7.144 -7.144 -3.885) 10.825 10.143 ( -3.089 3.089 15.210) 15.825 10.506 ( -2.847 2.847 -3.201) 5.143 10.660 ( -1.012 1.012 -4.655) 4.870 10.712 ( -0.031 0.031 -0.341) 0.344 10.903 ( -4.871 4.871 -7.833) 10.431 11.050 ( -2.068 2.068 -4.732) 5.563 11.773 ( 4.372 -4.372 9.096) 10.998 11.911 ( -0.110 0.110 0.992) 1.004 11.965 ( 1.764 -1.764 -1.115) 2.733 12.051 ( -3.038 3.038 3.130) 5.315 12.127 ( 0.748 -0.748 4.258) 4.388 12.392 ( 4.006 -4.006 2.225) 6.086 14.544 ( 0.107 -0.107 5.704) 5.706 14.728 ( 3.154 -3.154 -5.043) 6.732 14.990 ( -1.052 1.052 -1.720) 2.274 15.417 ( 3.343 -3.343 8.271) 9.527 15.799 ( -3.855 3.855 -6.950) 8.834 16.232 ( -2.807 2.807 -6.347) 7.486 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 6.929 -6.929 -0.944) 9.844 2.222 ( 15.979 -15.979 9.192) 24.396 2.349 ( 8.622 -8.622 10.850) 16.322 2.643 ( 5.047 -5.047 -6.782) 9.846 2.749 ( 3.504 -3.504 -1.166) 5.091 3.356 ( -3.289 3.289 -0.158) 4.654 3.416 ( -11.562 11.562 -0.769) 16.370 3.855 ( 11.943 -11.943 0.135) 16.890 4.451 ( 0.923 -0.923 -3.879) 4.093 4.546 ( 1.456 -1.456 0.542) 2.130 5.256 ( 7.840 -7.840 0.959) 11.129 5.488 ( -6.121 6.121 -2.319) 8.962 6.222 ( 8.732 -8.732 8.865) 15.201 6.359 ( -11.471 11.471 6.941) 17.645 6.645 ( -2.838 2.838 -1.877) 4.431 6.851 ( -7.242 7.242 -8.281) 13.171 6.880 ( 3.867 -3.867 -4.820) 7.289 7.277 ( -9.142 9.142 2.097) 13.097 8.881 ( -2.227 2.227 -0.198) 3.155 8.897 ( 13.648 -13.648 -1.090) 19.332 8.940 ( 10.242 -10.242 -1.656) 14.578 9.483 ( 8.889 -8.889 -1.997) 12.729 9.658 ( -18.050 18.050 2.561) 25.654 9.769 ( 9.722 -9.722 -4.820) 14.569 10.317 ( -0.148 0.148 9.366) 9.369 10.582 ( -3.895 3.895 -0.295) 5.517 10.640 ( -1.691 1.691 -4.139) 4.780 10.752 ( -2.411 2.411 1.461) 3.709 10.975 ( -6.761 6.761 -3.049) 10.035 11.076 ( -3.531 3.531 -1.807) 5.310 11.715 ( 9.011 -9.011 6.546) 14.327 11.880 ( 2.397 -2.397 -3.091) 4.587 11.895 ( 2.964 -2.964 -1.237) 4.371 12.047 ( 4.436 -4.436 -1.270) 6.401 12.129 ( -1.416 1.416 1.312) 2.394 12.366 ( 2.251 -2.251 3.119) 4.457 14.508 ( 6.436 -6.436 1.796) 9.278 14.727 ( -6.645 6.645 -2.103) 9.630 15.017 ( -2.193 2.193 -0.304) 3.116 15.460 ( 3.502 -3.502 9.735) 10.922 15.784 ( -4.062 4.062 -7.980) 9.833 16.295 ( -5.627 5.627 -1.392) 8.078 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 12.951 -12.951 -0.000) 18.316 1.864 ( 18.531 -18.531 -0.000) 26.207 2.244 ( 6.048 -6.048 -0.000) 8.553 2.459 ( 6.434 -6.434 -0.000) 9.099 2.591 ( 8.068 -8.068 -0.000) 11.410 3.404 ( 25.185 -25.185 -0.000) 35.617 3.499 ( -8.313 8.313 0.000) 11.756 3.694 ( -10.715 10.715 0.000) 15.153 4.411 ( 0.523 -0.523 -0.000) 0.740 4.519 ( 0.884 -0.884 -0.000) 1.250 5.137 ( 5.318 -5.318 -0.000) 7.521 5.623 ( -7.363 7.363 0.000) 10.413 6.022 ( 7.948 -7.948 -0.000) 11.240 6.698 ( -12.094 12.094 0.000) 17.104 6.719 ( 6.055 -6.055 -0.000) 8.563 6.847 ( -10.564 10.564 0.000) 14.940 6.979 ( -7.737 7.737 0.000) 10.942 7.468 ( -5.975 5.975 0.000) 8.450 8.544 ( 15.011 -15.011 -0.000) 21.229 8.566 ( 13.388 -13.388 -0.000) 18.933 9.004 ( -1.530 1.530 0.000) 2.164 9.263 ( 8.514 -8.514 -0.000) 12.041 9.499 ( 10.502 -10.502 -0.000) 14.851 10.052 ( -13.727 13.727 0.000) 19.413 10.396 ( -2.051 2.051 0.000) 2.900 10.635 ( -0.090 0.090 0.000) 0.127 10.650 ( -2.322 2.322 0.000) 3.284 10.821 ( -2.330 2.330 0.000) 3.295 11.126 ( -7.055 7.055 0.000) 9.977 11.168 ( -4.925 4.925 0.000) 6.966 11.470 ( 14.407 -14.407 -0.000) 20.374 11.773 ( 3.723 -3.723 -0.000) 5.266 11.806 ( 3.942 -3.942 -0.000) 5.575 11.994 ( 0.370 -0.370 -0.000) 0.523 12.148 ( 0.359 -0.359 -0.000) 0.507 12.313 ( 3.858 -3.858 -0.000) 5.456 14.378 ( 5.058 -5.058 -0.000) 7.153 14.894 ( -7.915 7.915 0.000) 11.193 15.076 ( -2.778 2.778 0.000) 3.929 15.422 ( 4.146 -4.146 -0.000) 5.864 15.869 ( -6.723 6.723 0.000) 9.508 16.421 ( -5.416 5.416 0.000) 7.660 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.000 0.000 12.533) 12.533 1.689 ( -0.000 0.000 12.533) 12.533 2.476 ( -0.000 0.000 10.367) 10.367 2.476 ( -0.000 0.000 10.367) 10.367 2.843 ( -0.000 0.000 17.776) 17.776 3.419 ( -0.000 0.000 35.269) 35.269 3.723 ( -0.000 0.000 3.976) 3.976 3.868 ( 0.000 -0.000 -10.456) 10.456 4.499 ( 0.000 -0.000 -1.692) 1.692 4.499 ( 0.000 -0.000 -1.692) 1.692 5.294 ( -0.000 0.000 21.750) 21.750 5.672 ( 0.000 -0.000 -5.433) 5.433 5.672 ( 0.000 -0.000 -5.433) 5.433 6.447 ( 0.000 -0.000 -4.129) 4.129 6.550 ( 0.000 -0.000 -14.330) 14.330 7.076 ( 0.000 -0.000 -18.486) 18.486 7.204 ( 0.000 -0.000 -3.873) 3.873 7.204 ( 0.000 -0.000 -3.873) 3.873 8.121 ( 0.000 -0.000 -0.559) 0.559 8.121 ( 0.000 -0.000 -0.559) 0.559 9.498 ( -0.000 0.000 17.476) 17.476 9.498 ( -0.000 0.000 17.476) 17.476 9.592 ( -0.000 0.000 17.959) 17.959 10.416 ( 0.000 -0.000 -1.931) 1.931 10.438 ( 0.000 -0.000 -4.960) 4.960 10.438 ( 0.000 -0.000 -4.960) 4.960 10.472 ( 0.000 -0.000 -2.883) 2.883 10.841 ( 0.000 -0.000 -1.764) 1.764 10.864 ( 0.000 -0.000 -15.793) 15.793 11.079 ( 0.000 -0.000 -10.470) 10.470 11.725 ( -0.000 0.000 19.714) 19.714 11.823 ( -0.000 0.000 6.664) 6.664 11.823 ( -0.000 0.000 6.664) 6.664 12.021 ( -0.000 0.000 0.143) 0.143 12.021 ( -0.000 0.000 0.143) 0.143 12.511 ( -0.000 0.000 3.505) 3.505 14.471 ( -0.000 0.000 11.502) 11.502 15.012 ( 0.000 -0.000 -4.479) 4.479 15.012 ( 0.000 -0.000 -4.479) 4.479 15.528 ( -0.000 0.000 8.671) 8.671 15.652 ( 0.000 -0.000 -17.277) 17.277 16.316 ( 0.000 -0.000 -10.737) 10.737 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -1.481 1.481 6.675) 6.996 1.958 ( -12.401 12.401 8.004) 19.277 2.567 ( 2.122 -2.122 10.476) 10.898 2.593 ( 0.342 -0.342 10.913) 10.924 3.015 ( 2.670 -2.670 14.888) 15.359 3.658 ( 9.056 -9.056 6.391) 14.313 3.669 ( 5.467 -5.467 -11.749) 14.065 3.797 ( -1.595 1.595 16.114) 16.271 4.489 ( -1.441 1.441 -3.321) 3.896 4.534 ( -3.962 3.962 3.496) 6.604 5.353 ( 8.542 -8.542 7.040) 13.982 5.679 ( -4.367 4.367 -1.610) 6.382 5.782 ( -4.729 4.729 9.483) 11.604 6.370 ( 2.554 -2.554 -7.406) 8.240 6.477 ( -7.518 7.518 -7.297) 12.895 6.807 ( 3.742 -3.742 -14.796) 15.714 7.141 ( 1.650 -1.650 -3.418) 4.139 7.141 ( 1.846 -1.846 -6.764) 7.251 8.186 ( -6.423 6.423 -0.963) 9.134 8.253 ( -11.896 11.896 -0.370) 16.827 9.600 ( 6.044 -6.044 15.798) 17.962 9.644 ( 4.387 -4.387 14.364) 15.647 9.889 ( -5.051 5.051 16.666) 18.132 10.234 ( 7.804 -7.804 -5.671) 12.408 10.289 ( 4.675 -4.675 -4.148) 7.804 10.439 ( -1.411 1.411 -3.751) 4.248 10.519 ( -4.346 4.346 -5.833) 8.473 10.720 ( -2.533 2.533 -13.055) 13.538 10.804 ( 1.697 -1.697 -1.127) 2.651 10.972 ( -0.887 0.887 -8.798) 8.887 11.885 ( 0.790 -0.790 5.412) 5.526 11.917 ( -1.891 1.891 5.183) 5.832 11.935 ( 1.195 -1.195 13.142) 13.250 12.016 ( 0.485 -0.485 -0.157) 0.704 12.048 ( -2.091 2.091 5.232) 6.010 12.514 ( 0.626 -0.626 -1.689) 1.907 14.595 ( 2.185 -2.185 11.629) 12.033 14.929 ( 2.999 -2.999 -2.407) 4.876 14.967 ( -0.110 0.110 -3.238) 3.242 15.477 ( -1.714 1.714 -14.383) 14.586 15.643 ( -0.933 0.933 8.698) 8.798 16.182 ( 0.042 -0.042 -11.662) 11.662 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -0.803 0.803 2.034) 2.330 2.389 ( -17.010 17.010 3.310) 24.283 2.627 ( 2.339 -2.339 8.734) 9.339 2.710 ( 1.854 -1.854 13.669) 13.918 3.011 ( 9.631 -9.631 6.108) 14.927 3.366 ( 12.817 -12.817 -7.293) 19.537 3.412 ( 4.420 -4.420 -7.986) 10.141 3.965 ( -1.532 1.532 6.310) 6.671 4.474 ( -0.398 0.398 -3.093) 3.144 4.675 ( 0.121 -0.121 5.644) 5.646 5.266 ( 0.881 -0.881 1.493) 1.945 5.807 ( 9.736 -9.736 1.775) 13.883 5.838 ( -9.227 9.227 1.225) 13.106 6.321 ( -0.346 0.346 6.541) 6.559 6.606 ( -3.379 3.379 -12.274) 13.171 6.700 ( -10.832 10.832 0.527) 15.328 6.955 ( 6.486 -6.486 -7.542) 11.876 7.054 ( 3.006 -3.006 -2.193) 4.783 8.386 ( -11.092 11.092 -0.532) 15.695 8.637 ( -19.882 19.882 0.736) 28.128 9.563 ( 10.580 -10.580 8.515) 17.216 9.573 ( 11.156 -11.156 4.379) 16.374 9.918 ( 8.839 -8.839 -4.105) 13.157 10.133 ( 5.526 -5.526 -3.057) 8.392 10.231 ( -3.983 3.983 13.805) 14.910 10.446 ( -1.434 1.434 1.171) 2.341 10.527 ( -3.652 3.652 -8.390) 9.852 10.686 ( -5.287 5.287 -8.265) 11.145 10.741 ( 2.485 -2.485 -0.470) 3.545 10.937 ( -2.646 2.646 -4.319) 5.715 11.904 ( 1.509 -1.509 2.567) 3.338 11.955 ( 1.895 -1.895 1.834) 3.247 11.991 ( 1.110 -1.110 -0.388) 1.617 12.019 ( -2.500 2.500 2.498) 4.329 12.222 ( -0.443 0.443 11.253) 11.270 12.448 ( 1.392 -1.392 -4.652) 5.051 14.602 ( 2.961 -2.961 2.246) 4.752 14.839 ( 5.635 -5.635 2.180) 8.262 14.949 ( -0.754 0.754 -1.436) 1.788 15.441 ( -5.292 5.292 -4.838) 8.912 15.736 ( 1.628 -1.628 5.378) 5.850 16.079 ( -2.755 2.755 -8.537) 9.385 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 1.975 -1.975 -0.000) 2.793 2.599 ( 6.021 -6.021 -0.000) 8.514 2.648 ( 1.824 -1.824 -0.000) 2.579 2.727 ( 14.067 -14.067 -0.000) 19.894 2.811 ( 1.370 -1.370 -0.000) 1.938 3.126 ( -6.044 6.044 0.000) 8.547 3.322 ( 0.548 -0.548 -0.000) 0.775 4.009 ( 1.562 -1.562 -0.000) 2.209 4.448 ( 0.751 -0.751 -0.000) 1.062 4.631 ( 4.493 -4.493 -0.000) 6.353 5.340 ( -5.147 5.147 0.000) 7.279 5.514 ( 13.445 -13.445 -0.000) 19.014 6.105 ( -12.357 12.357 0.000) 17.476 6.486 ( -4.084 4.084 0.000) 5.776 6.531 ( 2.175 -2.175 -0.000) 3.077 6.707 ( 4.326 -4.326 -0.000) 6.118 6.956 ( 4.166 -4.166 -0.000) 5.891 7.030 ( -12.892 12.892 0.000) 18.233 8.657 ( -11.750 11.750 0.000) 16.617 9.088 ( -10.634 10.634 0.000) 15.038 9.292 ( 15.450 -15.450 -0.000) 21.850 9.336 ( 3.140 -3.140 -0.000) 4.440 9.688 ( 9.172 -9.172 -0.000) 12.971 9.951 ( 8.252 -8.252 -0.000) 11.671 10.393 ( -0.148 0.148 0.000) 0.209 10.509 ( -2.722 2.722 0.000) 3.849 10.539 ( -3.756 3.756 0.000) 5.312 10.715 ( -0.781 0.781 0.000) 1.105 10.785 ( -7.152 7.152 0.000) 10.115 10.983 ( -3.249 3.249 0.000) 4.595 11.879 ( 2.280 -2.280 -0.000) 3.224 11.916 ( 2.376 -2.376 -0.000) 3.361 11.948 ( 2.168 -2.168 -0.000) 3.066 12.093 ( -2.420 2.420 0.000) 3.423 12.197 ( 7.222 -7.222 -0.000) 10.213 12.411 ( 0.122 -0.122 -0.000) 0.173 14.598 ( -2.505 2.505 0.000) 3.543 14.692 ( 7.627 -7.627 -0.000) 10.786 14.969 ( -1.618 1.618 0.000) 2.288 15.577 ( -6.687 6.687 0.000) 9.457 15.658 ( 5.538 -5.538 -0.000) 7.831 16.145 ( -5.918 5.918 0.000) 8.369 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -0.000 0.000 3.132) 3.132 1.861 ( -0.000 0.000 3.132) 3.132 2.682 ( -0.000 0.000 5.737) 5.737 2.682 ( -0.000 0.000 5.737) 5.737 3.241 ( -0.000 0.000 16.283) 16.283 3.589 ( 0.000 -0.000 -13.625) 13.625 3.908 ( -0.000 0.000 9.107) 9.107 3.955 ( -0.000 0.000 9.220) 9.220 4.433 ( 0.000 -0.000 -2.591) 2.591 4.433 ( 0.000 -0.000 -2.591) 2.591 5.613 ( 0.000 -0.000 -0.533) 0.533 5.613 ( 0.000 -0.000 -0.533) 0.533 5.807 ( -0.000 0.000 21.481) 21.481 6.234 ( 0.000 -0.000 -14.304) 14.304 6.385 ( -0.000 0.000 2.311) 2.311 6.643 ( 0.000 -0.000 -17.362) 17.362 7.128 ( 0.000 -0.000 -2.040) 2.040 7.128 ( 0.000 -0.000 -2.040) 2.040 8.097 ( 0.000 -0.000 -0.877) 0.877 8.097 ( 0.000 -0.000 -0.877) 0.877 9.866 ( -0.000 0.000 12.283) 12.283 9.866 ( -0.000 0.000 12.283) 12.283 10.008 ( -0.000 0.000 17.081) 17.081 10.286 ( 0.000 -0.000 -7.172) 7.172 10.286 ( 0.000 -0.000 -7.172) 7.172 10.335 ( 0.000 -0.000 -10.043) 10.043 10.405 ( -0.000 0.000 1.998) 1.998 10.546 ( 0.000 -0.000 -10.447) 10.447 10.815 ( 0.000 -0.000 -0.005) 0.005 10.874 ( 0.000 -0.000 -5.901) 5.901 11.947 ( -0.000 0.000 3.383) 3.383 11.947 ( -0.000 0.000 3.383) 3.383 12.019 ( 0.000 -0.000 -0.329) 0.329 12.019 ( 0.000 -0.000 -0.329) 0.329 12.160 ( -0.000 0.000 16.754) 16.754 12.458 ( 0.000 -0.000 -8.125) 8.125 14.812 ( -0.000 0.000 17.288) 17.288 14.935 ( 0.000 -0.000 -1.871) 1.871 14.935 ( 0.000 -0.000 -1.871) 1.871 15.235 ( 0.000 -0.000 -18.515) 18.515 15.763 ( -0.000 0.000 11.386) 11.386 16.043 ( 0.000 -0.000 -12.374) 12.374 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -0.930 0.930 0.000) 1.315 2.040 ( -12.907 12.907 0.000) 18.254 2.706 ( 0.878 -0.878 -0.000) 1.241 2.748 ( -2.394 2.394 0.000) 3.385 3.316 ( 8.705 -8.705 -0.000) 12.310 3.404 ( 1.536 -1.536 -0.000) 2.172 3.720 ( 17.181 -17.181 -0.000) 24.298 3.988 ( -0.285 0.285 0.000) 0.403 4.436 ( -1.242 1.242 0.000) 1.756 4.590 ( -9.129 9.129 0.000) 12.910 5.424 ( 10.364 -10.364 -0.000) 14.656 5.671 ( -5.195 5.195 0.000) 7.346 6.000 ( 4.270 -4.270 -0.000) 6.039 6.266 ( -12.903 12.903 0.000) 18.247 6.450 ( 0.841 -0.841 -0.000) 1.190 6.486 ( -2.515 2.515 0.000) 3.557 7.065 ( 4.460 -4.460 -0.000) 6.308 7.096 ( 1.680 -1.680 -0.000) 2.376 8.171 ( -6.639 6.639 0.000) 9.389 8.245 ( -12.714 12.714 0.000) 17.980 9.846 ( 8.218 -8.218 -0.000) 11.622 9.850 ( 7.633 -7.633 -0.000) 10.794 10.065 ( 6.850 -6.850 -0.000) 9.688 10.205 ( 2.503 -2.503 -0.000) 3.540 10.251 ( -4.092 4.092 0.000) 5.786 10.336 ( -4.823 4.823 0.000) 6.821 10.450 ( -0.059 0.059 0.000) 0.084 10.506 ( -4.286 4.286 0.000) 6.062 10.799 ( 2.281 -2.281 -0.000) 3.225 10.852 ( -1.977 1.977 0.000) 2.796 11.952 ( 1.237 -1.237 -0.000) 1.750 11.986 ( -1.505 1.505 0.000) 2.128 12.000 ( 1.241 -1.241 -0.000) 1.755 12.010 ( 0.567 -0.567 -0.000) 0.802 12.340 ( -0.165 0.165 0.000) 0.234 12.355 ( -1.619 1.619 0.000) 2.290 14.753 ( 7.987 -7.987 -0.000) 11.296 14.927 ( -0.322 0.322 0.000) 0.456 14.977 ( 3.652 -3.652 -0.000) 5.164 15.204 ( -9.284 9.284 0.000) 13.129 15.867 ( 2.734 -2.734 -0.000) 3.867 15.932 ( -2.694 2.694 0.000) 3.809 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -0.000 5.500 24.010) 24.632 1.460 ( -0.000 14.608 20.663) 25.305 2.155 ( -0.000 0.113 7.108) 7.109 2.316 ( -0.000 5.386 8.659) 10.198 2.457 ( -0.000 2.849 19.432) 19.639 2.809 ( -0.000 23.713 32.738) 40.424 3.702 ( 0.000 -7.128 -9.521) 11.893 3.935 ( 0.000 -9.862 -7.327) 12.286 4.440 ( -0.000 -2.611 2.862) 3.874 4.500 ( -0.000 0.780 1.606) 1.785 4.966 ( -0.000 8.581 12.575) 15.224 5.789 ( 0.000 -6.163 -9.742) 11.528 5.905 ( 0.000 2.861 -5.993) 6.641 6.547 ( -0.000 7.443 3.965) 8.433 6.879 ( 0.000 -4.332 -15.473) 16.068 7.109 ( 0.000 -10.961 -7.759) 13.429 7.181 ( 0.000 -7.912 -3.348) 8.591 7.518 ( 0.000 1.404 -8.659) 8.772 8.221 ( -0.000 11.001 7.991) 13.597 8.241 ( -0.000 12.163 6.030) 13.576 9.043 ( -0.000 -2.660 8.447) 8.856 9.147 ( -0.000 2.404 12.700) 12.925 9.321 ( -0.000 5.993 15.085) 16.232 10.332 ( 0.000 -10.060 -6.095) 11.762 10.434 ( 0.000 -1.020 -4.328) 4.447 10.606 ( -0.000 2.530 0.039) 2.531 10.619 ( -0.000 5.515 -1.729) 5.780 10.859 ( 0.000 -1.601 -2.257) 2.767 11.202 ( 0.000 -1.311 -11.730) 11.803 11.276 ( 0.000 -2.890 -7.006) 7.579 11.279 ( -0.000 1.378 18.688) 18.739 11.702 ( -0.000 2.486 5.463) 6.002 11.719 ( -0.000 3.457 5.344) 6.365 12.003 ( 0.000 -0.841 0.142) 0.853 12.062 ( -0.000 3.990 -1.294) 4.194 12.313 ( -0.000 -1.512 9.930) 10.044 14.303 ( -0.000 1.596 4.634) 4.901 15.057 ( 0.000 -5.455 -5.974) 8.090 15.118 ( 0.000 -0.770 -4.228) 4.298 15.369 ( -0.000 0.711 5.251) 5.299 15.987 ( 0.000 -3.409 -12.186) 12.654 16.504 ( 0.000 -1.849 -6.569) 6.824 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.696 5.224 20.281) 20.954 1.847 ( 1.811 12.874 18.122) 22.304 2.227 ( 3.443 1.616 8.320) 9.148 2.484 ( -2.507 7.801 5.274) 9.745 2.693 ( -4.007 1.086 10.986) 11.744 3.450 ( -4.279 18.573 23.277) 30.085 3.510 ( 1.343 -7.736 -3.504) 8.598 3.685 ( 4.332 -11.247 -8.989) 15.035 4.454 ( 0.063 -0.376 3.299) 3.321 4.541 ( -2.722 -0.088 1.517) 3.117 5.135 ( 1.480 3.194 5.634) 6.643 5.636 ( -2.925 -6.112 -5.404) 8.667 5.974 ( 0.933 10.741 2.735) 11.123 6.527 ( 10.193 -2.477 -7.978) 13.179 6.768 ( -9.399 3.055 -6.416) 11.783 6.827 ( 6.711 -9.684 -6.318) 13.369 7.065 ( -4.631 -9.792 -4.135) 11.595 7.400 ( 2.596 -1.417 -10.219) 10.638 8.472 ( -1.720 17.688 4.849) 18.421 8.554 ( -7.949 16.956 9.540) 21.017 9.077 ( 0.076 -7.297 6.907) 10.048 9.330 ( 0.691 4.077 11.484) 12.206 9.613 ( -6.328 5.078 16.602) 18.478 10.067 ( 3.525 -15.820 -9.745) 18.912 10.323 ( 8.045 -0.906 -3.617) 8.867 10.620 ( -1.650 0.794 -5.413) 5.714 10.656 ( -3.706 1.200 -1.189) 4.073 10.799 ( 1.761 -1.926 -2.932) 3.925 11.053 ( -1.131 -0.878 -11.605) 11.693 11.161 ( -0.202 -2.798 -6.318) 6.913 11.529 ( 3.695 5.144 19.148) 20.169 11.808 ( -2.026 3.041 4.499) 5.796 11.837 ( -3.336 2.633 5.606) 7.035 12.007 ( -0.870 -0.157 0.702) 1.129 12.083 ( 0.640 3.793 -2.411) 4.540 12.382 ( 2.402 -2.529 7.613) 8.374 14.394 ( 0.362 2.950 6.563) 7.205 14.903 ( -0.620 -7.637 -7.388) 10.643 15.058 ( 0.651 -0.805 -3.338) 3.495 15.413 ( 6.129 0.272 5.850) 8.477 15.845 ( -4.028 -1.108 -9.388) 10.275 16.391 ( -0.072 -2.642 -7.907) 8.337 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 3.574 2.715 12.133) 12.937 2.064 ( 5.732 3.009 10.222) 12.099 2.330 ( 11.105 2.874 16.911) 20.434 2.662 ( -5.470 7.323 1.370) 9.243 2.794 ( 2.118 -1.440 3.785) 4.571 3.365 ( -0.020 -3.314 -2.947) 4.435 3.423 ( 1.695 -7.883 -7.202) 10.811 3.859 ( -3.915 6.919 6.916) 10.537 4.503 ( -0.212 0.882 2.860) 3.001 4.576 ( -0.677 -0.621 1.266) 1.564 5.241 ( 0.180 6.634 7.506) 10.019 5.529 ( -0.385 -8.915 -4.377) 9.940 6.097 ( 4.342 9.561 2.873) 10.887 6.268 ( 6.349 -6.893 -6.457) 11.380 6.670 ( 0.412 -1.287 0.584) 1.472 6.907 ( -7.458 5.342 -0.248) 9.177 6.972 ( -5.965 -6.734 -4.788) 10.191 7.202 ( 2.321 -3.355 -11.445) 12.150 8.762 ( -2.859 18.838 1.636) 19.124 8.948 ( -2.709 4.259 8.805) 10.149 9.038 ( -4.912 -4.369 5.168) 8.362 9.441 ( 3.057 4.914 -0.594) 5.817 9.708 ( 3.407 -16.811 -5.959) 18.158 9.933 ( -6.167 2.748 16.144) 17.499 10.167 ( 12.694 0.203 -2.590) 12.957 10.552 ( -1.940 -0.764 -6.975) 7.280 10.691 ( -3.684 -0.627 -1.286) 3.952 10.719 ( 2.211 -0.885 -2.443) 3.412 10.964 ( -5.188 -0.185 -8.788) 10.207 11.089 ( -2.137 -1.047 -4.234) 4.857 11.694 ( 6.755 1.849 11.846) 13.761 11.896 ( -1.249 1.589 1.451) 2.487 11.951 ( -2.078 -0.220 3.581) 4.146 12.041 ( 0.432 2.976 -0.813) 3.115 12.099 ( -0.398 1.939 2.416) 3.123 12.371 ( 5.201 -2.613 4.520) 7.370 14.499 ( 1.914 3.110 6.310) 7.290 14.751 ( -2.169 -5.364 -6.681) 8.838 15.018 ( 0.145 -0.335 -1.403) 1.450 15.378 ( 8.979 -0.416 5.934) 10.771 15.837 ( -7.198 0.732 -5.718) 9.222 16.286 ( -2.436 -1.588 -6.837) 7.430 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -0.000 10.821 15.895) 19.229 1.851 ( -0.000 12.927 12.065) 17.682 2.349 ( -0.000 -7.597 10.516) 12.973 2.535 ( -0.000 4.544 10.261) 11.222 2.828 ( -0.000 -1.704 14.629) 14.728 3.528 ( -0.000 9.285 23.573) 25.336 3.600 ( 0.000 -9.569 0.709) 9.596 3.731 ( 0.000 -10.628 -10.351) 14.836 4.521 ( -0.000 1.597 0.421) 1.652 4.526 ( -0.000 1.712 4.684) 4.987 5.216 ( -0.000 -3.323 8.535) 9.159 5.604 ( 0.000 -5.079 -5.731) 7.658 5.887 ( -0.000 14.820 5.527) 15.817 6.511 ( 0.000 -3.495 -14.009) 14.439 6.555 ( -0.000 7.579 -3.712) 8.440 6.903 ( 0.000 -9.573 -10.204) 13.992 7.097 ( 0.000 -8.720 -3.628) 9.444 7.284 ( 0.000 2.109 -10.588) 10.795 8.315 ( -0.000 15.837 0.915) 15.863 8.327 ( -0.000 16.729 1.372) 16.786 9.311 ( -0.000 -11.551 13.660) 17.890 9.503 ( -0.000 0.413 16.301) 16.307 9.713 ( -0.000 5.374 17.759) 18.555 10.176 ( 0.000 -15.584 -7.052) 17.106 10.346 ( 0.000 -1.566 -2.892) 3.289 10.539 ( 0.000 3.847 -4.761) 6.121 10.571 ( 0.000 2.391 -3.492) 4.232 10.808 ( 0.000 -2.351 -1.831) 2.980 10.890 ( 0.000 1.301 -14.085) 14.145 11.082 ( 0.000 -0.000 -9.229) 9.229 11.739 ( -0.000 1.801 19.298) 19.381 11.840 ( -0.000 1.230 5.987) 6.112 11.849 ( -0.000 1.807 5.480) 5.770 12.018 ( -0.000 0.135 1.591) 1.597 12.033 ( -0.000 1.397 -1.118) 1.790 12.493 ( -0.000 -1.644 4.145) 4.459 14.467 ( -0.000 0.329 9.325) 9.331 14.914 ( 0.000 -7.481 -5.964) 9.568 15.028 ( 0.000 0.846 -2.713) 2.842 15.531 ( -0.000 0.413 8.644) 8.654 15.675 ( 0.000 1.257 -14.441) 14.496 16.304 ( 0.000 -1.132 -10.382) 10.444 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 10.132 12.877 6.114) 17.489 2.288 ( -9.832 6.430 17.904) 21.414 2.400 ( -5.076 -1.470 6.390) 8.292 2.670 ( 6.414 4.318 10.461) 13.009 2.927 ( 3.968 -4.101 9.068) 10.714 3.429 ( 6.561 -10.075 -3.425) 12.501 3.455 ( 1.116 -11.236 -9.868) 14.996 3.790 ( -8.464 0.617 3.463) 9.166 4.563 ( 2.460 3.299 2.986) 5.084 4.639 ( 3.774 3.383 9.252) 10.549 5.239 ( 0.088 0.692 3.347) 3.418 5.540 ( -8.967 -8.843 -2.892) 12.922 6.107 ( 11.674 14.689 6.156) 19.747 6.307 ( 3.186 -3.382 -4.361) 6.372 6.654 ( -10.785 2.215 -2.727) 11.343 6.733 ( -0.516 3.404 -6.326) 7.202 6.958 ( -1.872 -10.445 -4.685) 11.600 7.134 ( 3.004 -2.357 -10.620) 11.286 8.519 ( 0.142 20.731 0.270) 20.733 8.682 ( -12.904 23.227 2.275) 26.668 9.269 ( 0.116 -18.937 8.894) 20.922 9.575 ( 7.426 -7.029 3.929) 10.954 9.889 ( 4.196 -11.618 0.805) 12.379 10.022 ( -6.264 1.507 14.950) 16.279 10.264 ( 9.112 0.745 -1.948) 9.348 10.476 ( 1.634 0.779 -5.000) 5.318 10.590 ( -5.154 1.792 -5.045) 7.431 10.752 ( 2.342 -2.130 -0.532) 3.210 10.780 ( -4.253 1.581 -11.248) 12.128 10.999 ( -1.864 0.895 -7.069) 7.366 11.872 ( 3.892 -0.454 6.943) 7.972 11.910 ( 0.054 -0.309 4.221) 4.233 11.959 ( -3.660 0.866 4.176) 5.620 12.017 ( 1.730 1.016 -1.625) 2.582 12.118 ( -1.138 3.846 9.597) 10.401 12.482 ( 2.496 -2.120 0.254) 3.285 14.558 ( 1.119 0.371 5.933) 6.049 14.759 ( -0.903 -8.338 -4.264) 9.409 15.022 ( 2.786 1.939 1.360) 3.657 15.508 ( 3.920 0.591 -3.636) 5.380 15.683 ( -5.068 1.960 1.530) 5.645 16.175 ( -1.642 -0.792 -10.277) 10.437 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 13.645 10.345 1.207) 17.165 2.379 ( 1.730 -15.301 14.205) 20.950 2.657 ( 0.448 -4.249 -2.650) 5.028 2.722 ( 8.601 0.465 8.518) 12.114 2.835 ( 5.331 1.137 4.587) 7.124 3.233 ( 0.065 3.023 -7.917) 8.475 3.316 ( -2.323 -0.897 -2.198) 3.321 3.869 ( -9.382 -5.662 -2.062) 11.150 4.583 ( 8.794 4.308 3.411) 10.370 4.648 ( 7.925 -0.794 2.589) 8.375 5.342 ( -4.313 5.326 0.301) 6.860 5.434 ( 0.222 -12.725 -3.188) 13.120 6.161 ( 0.825 9.676 2.725) 10.086 6.322 ( 1.203 -1.897 12.117) 12.323 6.712 ( 1.375 -3.581 -16.205) 16.653 6.722 ( 0.695 4.254 1.358) 4.519 6.887 ( -8.399 -4.070 -2.094) 9.565 7.032 ( -6.835 4.816 -1.870) 8.568 8.772 ( -1.503 19.514 0.096) 19.572 9.065 ( 3.295 -15.702 3.540) 16.430 9.147 ( -7.507 3.732 2.788) 8.835 9.282 ( -2.751 -9.469 -8.246) 12.854 9.776 ( 13.317 -1.282 5.935) 14.636 10.067 ( 13.869 -1.605 -5.137) 14.876 10.283 ( -3.241 0.157 12.174) 12.599 10.473 ( -3.799 0.667 0.846) 3.949 10.591 ( -3.418 1.721 -6.727) 7.739 10.721 ( 1.128 0.547 1.381) 1.865 10.777 ( -9.157 2.012 -5.994) 11.128 10.990 ( -4.293 1.714 -3.376) 5.724 11.876 ( 4.613 -0.872 3.945) 6.132 11.919 ( 1.395 -0.966 0.793) 1.874 11.968 ( 2.724 -0.568 -1.914) 3.377 12.046 ( -4.143 -0.524 1.783) 4.541 12.204 ( 7.021 -2.604 3.585) 8.302 12.435 ( 2.352 1.054 1.139) 2.818 14.603 ( -0.384 2.669 1.313) 2.999 14.650 ( 0.545 -6.000 -1.190) 6.141 15.021 ( 4.172 2.182 1.175) 4.852 15.509 ( -2.425 0.829 4.040) 4.784 15.712 ( 0.833 -0.667 -3.804) 3.951 16.140 ( -7.228 2.205 -4.448) 8.768 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 19.501 3.621 0.000) 19.834 2.226 ( 10.578 -18.217 -0.000) 21.066 2.384 ( 4.747 -12.331 -0.000) 13.214 2.638 ( 10.191 -2.929 -0.000) 10.604 2.799 ( 9.893 0.058 -0.000) 9.893 3.375 ( -3.191 7.561 0.000) 8.207 3.431 ( -11.378 14.227 0.000) 18.217 3.797 ( 4.473 -12.418 -0.000) 13.199 4.526 ( 11.108 2.814 0.000) 11.459 4.562 ( 3.672 -1.967 -0.000) 4.166 5.242 ( 4.326 -6.862 -0.000) 8.112 5.471 ( -5.787 5.928 0.000) 8.284 6.257 ( 10.650 -15.694 -0.000) 18.967 6.377 ( -11.983 8.375 0.000) 14.620 6.617 ( -7.708 5.728 0.000) 9.604 6.819 ( 0.516 -5.554 -0.000) 5.578 6.848 ( -3.701 11.204 0.000) 11.800 7.248 ( -12.397 5.460 0.000) 13.546 8.782 ( 5.403 -22.188 -0.000) 22.836 8.814 ( 5.974 -23.007 -0.000) 23.770 8.993 ( 2.561 15.210 0.000) 15.424 9.508 ( 5.322 1.228 0.000) 5.462 9.764 ( -4.505 17.677 0.000) 18.242 9.817 ( 15.998 -4.257 -0.000) 16.554 10.357 ( -1.217 -1.997 -0.000) 2.338 10.567 ( -4.224 1.457 0.000) 4.468 10.589 ( -4.072 0.645 0.000) 4.123 10.758 ( -2.146 1.988 0.000) 2.926 10.890 ( -11.562 1.740 0.000) 11.692 11.055 ( -5.546 2.621 0.000) 6.134 11.812 ( 11.280 -3.672 -0.000) 11.863 11.870 ( 4.336 -1.477 -0.000) 4.581 11.896 ( 3.607 -2.197 -0.000) 4.223 12.056 ( 6.800 -3.883 -0.000) 7.831 12.087 ( -3.798 -2.460 -0.000) 4.525 12.440 ( 4.397 2.472 0.000) 5.044 14.524 ( 6.496 -5.141 -0.000) 8.284 14.724 ( -6.134 7.744 0.000) 9.879 15.024 ( -0.265 1.578 0.000) 1.600 15.562 ( 7.840 -2.622 -0.000) 8.267 15.675 ( -10.048 1.824 0.000) 10.212 16.254 ( -8.867 3.383 0.000) 9.490 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -0.000 12.731 3.657) 13.246 2.043 ( -0.000 14.265 2.311) 14.451 2.635 ( -0.000 -5.283 11.249) 12.428 2.730 ( -0.000 3.610 3.924) 5.332 3.153 ( -0.000 -6.006 13.428) 14.710 3.457 ( -0.000 -10.185 -12.806) 16.362 3.682 ( -0.000 -15.135 4.835) 15.889 3.772 ( 0.000 -9.920 -0.507) 9.933 4.564 ( -0.000 7.882 3.909) 8.798 4.628 ( -0.000 11.618 1.251) 11.685 5.384 ( -0.000 -10.223 6.408) 12.065 5.505 ( -0.000 -7.339 -3.959) 8.339 6.116 ( -0.000 16.804 12.415) 20.893 6.361 ( -0.000 -1.852 3.176) 3.677 6.388 ( -0.000 10.056 -10.020) 14.196 6.609 ( 0.000 -1.966 -14.625) 14.757 7.039 ( -0.000 -7.356 -0.687) 7.388 7.090 ( -0.000 -3.421 -5.328) 6.332 8.318 ( -0.000 18.069 -0.042) 18.070 8.326 ( -0.000 18.598 -0.666) 18.610 9.613 ( 0.000 -18.005 11.270) 21.241 9.769 ( -0.000 -11.373 1.654) 11.493 10.078 ( -0.000 -7.935 2.479) 8.314 10.089 ( -0.000 3.651 12.105) 12.644 10.294 ( 0.000 1.017 -1.955) 2.204 10.432 ( -0.000 2.886 -8.369) 8.853 10.451 ( -0.000 2.834 0.049) 2.834 10.595 ( -0.000 2.557 -10.781) 11.081 10.796 ( -0.000 -1.308 1.313) 1.854 10.887 ( -0.000 1.088 -6.656) 6.744 11.950 ( -0.000 0.138 2.758) 2.762 11.950 ( -0.000 0.167 2.882) 2.887 11.985 ( -0.000 -2.057 1.739) 2.693 12.009 ( -0.000 -0.607 -1.054) 1.217 12.212 ( -0.000 3.631 14.294) 14.748 12.467 ( -0.000 0.464 -6.521) 6.537 14.681 ( -0.000 -6.042 7.219) 9.414 14.795 ( -0.000 -8.600 -4.231) 9.585 15.056 ( -0.000 5.545 6.896) 8.849 15.331 ( -0.000 5.247 -14.700) 15.608 15.764 ( 0.000 0.164 11.276) 11.277 16.039 ( -0.000 -0.351 -12.087) 12.092 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 11.900 12.669 0.000) 17.381 2.403 ( -15.343 15.037 0.000) 21.483 2.682 ( 1.320 -2.115 -0.000) 2.493 2.747 ( -3.326 -5.700 -0.000) 6.599 3.084 ( 12.654 -7.659 -0.000) 14.791 3.292 ( -4.500 -5.287 -0.000) 6.943 3.358 ( 18.723 -11.455 -0.000) 21.949 3.791 ( -16.561 -10.605 -0.000) 19.666 4.633 ( 10.391 10.602 0.000) 14.845 4.745 ( 2.509 3.086 0.000) 3.977 5.276 ( 2.118 -1.692 -0.000) 2.710 5.501 ( -13.549 -12.412 -0.000) 18.375 6.174 ( 18.215 9.858 0.000) 20.712 6.439 ( -0.070 2.502 0.000) 2.503 6.474 ( -2.827 3.884 0.000) 4.804 6.640 ( -19.558 9.262 0.000) 21.640 6.900 ( 7.499 -8.918 -0.000) 11.652 7.003 ( -1.184 -5.446 -0.000) 5.574 8.518 ( 0.814 21.660 0.000) 21.675 8.703 ( -14.479 24.992 0.000) 28.883 9.454 ( 3.288 -23.287 -0.000) 23.518 9.481 ( 1.908 -22.555 -0.000) 22.636 9.996 ( 13.618 -0.582 -0.000) 13.631 10.163 ( 4.818 -0.439 -0.000) 4.838 10.336 ( -1.679 1.667 0.000) 2.366 10.427 ( -5.283 2.839 0.000) 5.997 10.474 ( 1.008 1.191 0.000) 1.561 10.598 ( -8.223 2.932 0.000) 8.730 10.767 ( 4.849 -0.268 -0.000) 4.856 10.891 ( -4.981 1.465 0.000) 5.192 11.933 ( 2.598 -0.339 -0.000) 2.620 11.967 ( 1.612 -1.271 -0.000) 2.053 11.983 ( 0.577 -1.329 -0.000) 1.449 12.010 ( -3.749 0.338 0.000) 3.765 12.342 ( 4.707 -0.603 -0.000) 4.746 12.409 ( -1.144 2.669 0.000) 2.904 14.614 ( 3.480 -3.164 -0.000) 4.703 14.721 ( -4.365 -8.170 -0.000) 9.263 15.094 ( 11.391 4.237 0.000) 12.153 15.368 ( -11.070 4.592 0.000) 11.985 15.811 ( 7.406 -2.057 -0.000) 7.686 15.987 ( -7.511 2.009 0.000) 7.775 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 0.000 14.432 3.423) 14.833 2.393 ( 0.000 -10.620 11.512) 15.662 2.442 ( 0.000 14.208 7.162) 15.911 2.771 ( -0.000 -3.718 -6.562) 7.542 3.045 ( 0.000 -2.444 10.588) 10.866 3.234 ( 0.000 -4.503 -4.573) 6.418 3.361 ( 0.000 -10.038 5.501) 11.447 3.649 ( 0.000 0.488 -13.352) 13.361 4.718 ( 0.000 4.707 8.922) 10.087 4.796 ( 0.000 -0.555 6.549) 6.573 5.277 ( 0.000 3.651 -1.145) 3.827 5.339 ( 0.000 -6.031 -5.659) 8.270 6.305 ( 0.000 -2.980 8.021) 8.556 6.467 ( 0.000 10.771 6.003) 12.331 6.485 ( 0.000 -1.655 -4.352) 4.656 6.686 ( -0.000 6.738 -12.478) 14.181 6.835 ( 0.000 -7.476 3.391) 8.209 6.979 ( -0.000 -4.895 -8.676) 9.961 8.857 ( -0.000 26.457 1.601) 26.505 8.863 ( -0.000 23.009 0.732) 23.021 9.110 ( -0.000 -21.441 6.135) 22.301 9.309 ( 0.000 -25.322 -11.547) 27.831 10.000 ( -0.000 -0.871 13.461) 13.489 10.148 ( 0.000 1.398 7.587) 7.715 10.329 ( -0.000 1.609 0.501) 1.685 10.463 ( -0.000 -0.180 -6.160) 6.162 10.490 ( 0.000 0.188 -0.351) 0.398 10.628 ( 0.000 0.221 -10.613) 10.615 10.774 ( -0.000 -0.555 3.925) 3.964 10.909 ( -0.000 0.234 -6.764) 6.768 11.940 ( -0.000 -0.915 2.580) 2.737 11.951 ( -0.000 0.117 2.119) 2.122 11.962 ( -0.000 0.339 1.679) 1.713 12.006 ( -0.000 0.335 -2.976) 2.995 12.297 ( 0.000 3.186 10.484) 10.958 12.460 ( 0.000 -1.354 -3.089) 3.373 14.612 ( 0.000 0.742 0.945) 1.201 14.630 ( 0.000 -4.538 -1.894) 4.917 15.134 ( -0.000 0.878 9.839) 9.878 15.410 ( -0.000 1.010 -12.478) 12.519 15.776 ( -0.000 0.949 10.282) 10.325 16.023 ( 0.000 -1.096 -10.705) 10.761 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30618 10.0 6957.276 6957.276 6957.276 0.000 -0.000 -0.000 3/30618 20.0 1261.036 1261.036 1261.036 0.000 -0.000 -0.000 3/30618 30.0 563.766 563.766 563.766 0.000 -0.000 -0.000 3/30618 40.0 320.095 320.095 320.095 0.000 -0.000 -0.000 3/30618 50.0 205.954 205.954 205.954 0.000 -0.000 -0.000 3/30618 60.0 142.617 142.617 142.617 0.000 -0.000 -0.000 3/30618 70.0 104.022 104.022 104.022 0.000 -0.000 -0.000 3/30618 80.0 79.122 79.122 79.122 0.000 -0.000 -0.000 3/30618 90.0 62.362 62.362 62.362 0.000 -0.000 -0.000 3/30618 100.0 50.665 50.665 50.665 0.000 -0.000 -0.000 3/30618 110.0 42.231 42.231 42.231 0.000 -0.000 -0.000 3/30618 120.0 35.970 35.970 35.970 0.000 -0.000 -0.000 3/30618 130.0 31.197 31.197 31.197 0.000 -0.000 -0.000 3/30618 140.0 27.474 27.474 27.474 0.000 -0.000 -0.000 3/30618 150.0 24.508 24.508 24.508 0.000 -0.000 -0.000 3/30618 160.0 22.102 22.102 22.102 0.000 -0.000 -0.000 3/30618 170.0 20.117 20.117 20.117 0.000 -0.000 -0.000 3/30618 180.0 18.458 18.458 18.458 0.000 -0.000 -0.000 3/30618 190.0 17.051 17.051 17.051 0.000 -0.000 -0.000 3/30618 200.0 15.846 15.846 15.846 0.000 -0.000 -0.000 3/30618 210.0 14.802 14.802 14.802 0.000 -0.000 -0.000 3/30618 220.0 13.890 13.890 13.890 0.000 -0.000 -0.000 3/30618 230.0 13.087 13.087 13.087 0.000 -0.000 -0.000 3/30618 240.0 12.374 12.374 12.374 0.000 -0.000 -0.000 3/30618 250.0 11.738 11.738 11.738 0.000 -0.000 -0.000 3/30618 260.0 11.166 11.166 11.166 0.000 -0.000 -0.000 3/30618 270.0 10.649 10.649 10.649 0.000 -0.000 -0.000 3/30618 280.0 10.179 10.179 10.179 0.000 -0.000 -0.000 3/30618 290.0 9.751 9.751 9.751 0.000 -0.000 -0.000 3/30618 300.0 9.359 9.359 9.359 0.000 -0.000 -0.000 3/30618 310.0 8.998 8.998 8.998 0.000 -0.000 -0.000 3/30618 320.0 8.666 8.666 8.666 0.000 -0.000 -0.000 3/30618 330.0 8.357 8.357 8.357 0.000 -0.000 -0.000 3/30618 340.0 8.071 8.071 8.071 0.000 -0.000 -0.000 3/30618 350.0 7.805 7.805 7.805 0.000 -0.000 -0.000 3/30618 360.0 7.556 7.556 7.556 0.000 -0.000 -0.000 3/30618 370.0 7.323 7.323 7.323 0.000 -0.000 -0.000 3/30618 380.0 7.105 7.105 7.105 0.000 -0.000 -0.000 3/30618 390.0 6.900 6.900 6.900 0.000 -0.000 -0.000 3/30618 400.0 6.707 6.707 6.707 0.000 -0.000 -0.000 3/30618 410.0 6.524 6.524 6.524 0.000 -0.000 -0.000 3/30618 420.0 6.352 6.352 6.352 0.000 -0.000 -0.000 3/30618 430.0 6.189 6.189 6.189 0.000 -0.000 -0.000 3/30618 440.0 6.034 6.034 6.034 0.000 -0.000 -0.000 3/30618 450.0 5.887 5.887 5.887 0.000 -0.000 -0.000 3/30618 460.0 5.747 5.747 5.747 0.000 -0.000 -0.000 3/30618 470.0 5.614 5.614 5.614 0.000 -0.000 -0.000 3/30618 480.0 5.487 5.487 5.487 0.000 -0.000 -0.000 3/30618 490.0 5.366 5.366 5.366 0.000 -0.000 -0.000 3/30618 500.0 5.251 5.251 5.251 0.000 -0.000 -0.000 3/30618 510.0 5.140 5.140 5.140 0.000 -0.000 -0.000 3/30618 520.0 5.034 5.034 5.034 0.000 -0.000 -0.000 3/30618 530.0 4.932 4.932 4.932 0.000 -0.000 -0.000 3/30618 540.0 4.835 4.835 4.835 0.000 -0.000 -0.000 3/30618 550.0 4.741 4.741 4.741 0.000 -0.000 -0.000 3/30618 560.0 4.651 4.651 4.651 0.000 -0.000 -0.000 3/30618 570.0 4.565 4.565 4.565 0.000 -0.000 -0.000 3/30618 580.0 4.481 4.481 4.481 0.000 -0.000 -0.000 3/30618 590.0 4.401 4.401 4.401 0.000 -0.000 -0.000 3/30618 600.0 4.324 4.324 4.324 0.000 -0.000 -0.000 3/30618 610.0 4.249 4.249 4.249 0.000 -0.000 -0.000 3/30618 620.0 4.177 4.177 4.177 0.000 -0.000 -0.000 3/30618 630.0 4.108 4.108 4.108 0.000 -0.000 -0.000 3/30618 640.0 4.040 4.040 4.040 0.000 -0.000 -0.000 3/30618 650.0 3.975 3.975 3.975 0.000 -0.000 -0.000 3/30618 660.0 3.912 3.912 3.912 0.000 -0.000 -0.000 3/30618 670.0 3.851 3.851 3.851 0.000 -0.000 -0.000 3/30618 680.0 3.792 3.792 3.792 0.000 -0.000 -0.000 3/30618 690.0 3.735 3.735 3.735 0.000 -0.000 -0.000 3/30618 700.0 3.680 3.680 3.680 0.000 -0.000 -0.000 3/30618 710.0 3.626 3.626 3.626 0.000 -0.000 -0.000 3/30618 720.0 3.573 3.573 3.573 0.000 -0.000 -0.000 3/30618 730.0 3.523 3.523 3.523 0.000 -0.000 -0.000 3/30618 740.0 3.473 3.473 3.473 0.000 -0.000 -0.000 3/30618 750.0 3.425 3.425 3.425 0.000 -0.000 -0.000 3/30618 760.0 3.379 3.379 3.379 0.000 -0.000 -0.000 3/30618 770.0 3.334 3.334 3.334 0.000 -0.000 -0.000 3/30618 780.0 3.289 3.289 3.289 0.000 -0.000 -0.000 3/30618 790.0 3.246 3.246 3.246 0.000 -0.000 -0.000 3/30618 800.0 3.205 3.205 3.205 0.000 -0.000 -0.000 3/30618 810.0 3.164 3.164 3.164 0.000 -0.000 -0.000 3/30618 820.0 3.124 3.124 3.124 0.000 -0.000 -0.000 3/30618 830.0 3.085 3.085 3.085 0.000 -0.000 -0.000 3/30618 840.0 3.048 3.048 3.048 0.000 -0.000 -0.000 3/30618 850.0 3.011 3.011 3.011 0.000 -0.000 -0.000 3/30618 860.0 2.975 2.975 2.975 0.000 -0.000 -0.000 3/30618 870.0 2.940 2.940 2.940 0.000 -0.000 -0.000 3/30618 880.0 2.906 2.906 2.906 0.000 -0.000 -0.000 3/30618 890.0 2.872 2.872 2.872 0.000 -0.000 -0.000 3/30618 900.0 2.839 2.839 2.839 0.000 -0.000 -0.000 3/30618 910.0 2.807 2.807 2.807 0.000 -0.000 -0.000 3/30618 920.0 2.776 2.776 2.776 0.000 -0.000 -0.000 3/30618 930.0 2.746 2.746 2.746 0.000 -0.000 -0.000 3/30618 940.0 2.716 2.716 2.716 0.000 -0.000 -0.000 3/30618 950.0 2.687 2.687 2.687 0.000 -0.000 -0.000 3/30618 960.0 2.658 2.658 2.658 0.000 -0.000 -0.000 3/30618 970.0 2.630 2.630 2.630 0.000 -0.000 -0.000 3/30618 980.0 2.603 2.603 2.603 0.000 -0.000 -0.000 3/30618 990.0 2.576 2.576 2.576 0.000 -0.000 -0.000 3/30618 1000.0 2.550 2.550 2.550 0.000 -0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:36:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|