----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:56:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.989597694999999 4.989597694999999 2.907338250000000 b 4.989597694999999 -4.989597694999999 2.907338250000000 c 4.989597694999999 4.989597694999999 -2.907338250000000 Atomic positions (fractional): *1 O 0.00000000000000 0.28858729278323 0.28858729278323 15.999 2 O 0.71141270721677 0.00000000000000 0.71141270721677 15.999 3 O 0.28858729278323 0.00000000000000 0.28858729278323 15.999 4 O 0.00000000000000 0.71141270721677 0.71141270721677 15.999 *5 Rb 0.50000000000000 0.81171551388069 0.31171551388069 85.468 6 Rb 0.18828448611931 0.50000000000000 0.68828448611931 85.468 7 Rb 0.81171551388069 0.50000000000000 0.31171551388069 85.468 8 Rb 0.50000000000000 0.18828448611931 0.68828448611931 85.468 *9 Ag 0.85537991613178 0.85537991613178 0.71075983226356 107.868 10 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 11 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 12 Ag 0.14462008386822 0.14462008386822 0.28924016773644 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.979195389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.979195389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.814676500000000 Atomic positions (fractional): *1 O 0.28858729278323 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.21141270721677 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.78858729278323 0.50000000000000 15.999 > 3 4 O 0.71141270721677 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.78858729278323 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.71141270721677 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.28858729278323 0.00000000000000 15.999 > 3 8 O 0.21141270721677 0.50000000000000 0.50000000000000 15.999 > 4 *9 Rb 0.31171551388069 0.00000000000000 0.50000000000000 85.468 > 5 10 Rb 0.50000000000000 0.18828448611931 0.00000000000000 85.468 > 6 11 Rb 0.50000000000000 0.81171551388069 0.00000000000000 85.468 > 7 12 Rb 0.68828448611931 0.00000000000000 0.50000000000000 85.468 > 8 13 Rb 0.81171551388069 0.50000000000000 0.00000000000000 85.468 > 5 14 Rb 0.00000000000000 0.68828448611931 0.50000000000000 85.468 > 6 15 Rb 0.00000000000000 0.31171551388069 0.50000000000000 85.468 > 7 16 Rb 0.18828448611931 0.50000000000000 0.00000000000000 85.468 > 8 *17 Ag 0.35537991613178 0.35537991613178 0.50000000000000 107.868 > 9 18 Ag 0.35537991613178 0.64462008386822 0.50000000000000 107.868 > 10 19 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 > 11 20 Ag 0.14462008386822 0.14462008386822 0.00000000000000 107.868 > 12 21 Ag 0.85537991613178 0.85537991613178 0.00000000000000 107.868 > 9 22 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 > 10 23 Ag 0.64462008386822 0.35537991613178 0.50000000000000 107.868 > 11 24 Ag 0.64462008386822 0.64462008386822 0.50000000000000 107.868 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.979195389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.979195389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.629353000000000 Atomic positions (fractional): *1 O 0.28858729278323 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28858729278323 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.21141270721677 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.21141270721677 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.78858729278323 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.78858729278323 0.75000000000000 15.999 > 3 7 O 0.71141270721677 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.71141270721677 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.78858729278323 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78858729278323 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.71141270721677 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.71141270721677 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.28858729278323 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.28858729278323 0.50000000000000 15.999 > 3 15 O 0.21141270721677 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.21141270721677 0.50000000000000 0.75000000000000 15.999 > 4 *17 Rb 0.31171551388069 0.00000000000000 0.25000000000000 85.468 > 5 18 Rb 0.31171551388069 0.00000000000000 0.75000000000000 85.468 > 5 19 Rb 0.50000000000000 0.18828448611931 0.00000000000000 85.468 > 6 20 Rb 0.50000000000000 0.18828448611931 0.50000000000000 85.468 > 6 21 Rb 0.50000000000000 0.81171551388069 0.00000000000000 85.468 > 7 22 Rb 0.50000000000000 0.81171551388069 0.50000000000000 85.468 > 7 23 Rb 0.68828448611931 0.00000000000000 0.25000000000000 85.468 > 8 24 Rb 0.68828448611931 0.00000000000000 0.75000000000000 85.468 > 8 25 Rb 0.81171551388069 0.50000000000000 0.00000000000000 85.468 > 5 26 Rb 0.81171551388069 0.50000000000000 0.50000000000000 85.468 > 5 27 Rb 0.00000000000000 0.68828448611931 0.25000000000000 85.468 > 6 28 Rb 0.00000000000000 0.68828448611931 0.75000000000000 85.468 > 6 29 Rb 0.00000000000000 0.31171551388069 0.25000000000000 85.468 > 7 30 Rb 0.00000000000000 0.31171551388069 0.75000000000000 85.468 > 7 31 Rb 0.18828448611931 0.50000000000000 0.00000000000000 85.468 > 8 32 Rb 0.18828448611931 0.50000000000000 0.50000000000000 85.468 > 8 *33 Ag 0.35537991613178 0.35537991613178 0.25000000000000 107.868 > 9 34 Ag 0.35537991613178 0.35537991613178 0.75000000000000 107.868 > 9 35 Ag 0.35537991613178 0.64462008386822 0.25000000000000 107.868 > 10 36 Ag 0.35537991613178 0.64462008386822 0.75000000000000 107.868 > 10 37 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 > 11 38 Ag 0.14462008386822 0.85537991613178 0.50000000000000 107.868 > 11 39 Ag 0.14462008386822 0.14462008386822 0.00000000000000 107.868 > 12 40 Ag 0.14462008386822 0.14462008386822 0.50000000000000 107.868 > 12 41 Ag 0.85537991613178 0.85537991613178 0.00000000000000 107.868 > 9 42 Ag 0.85537991613178 0.85537991613178 0.50000000000000 107.868 > 9 43 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 > 10 44 Ag 0.85537991613178 0.14462008386822 0.50000000000000 107.868 > 10 45 Ag 0.64462008386822 0.35537991613178 0.25000000000000 107.868 > 11 46 Ag 0.64462008386822 0.35537991613178 0.75000000000000 107.868 > 11 47 Ag 0.64462008386822 0.64462008386822 0.25000000000000 107.868 > 12 48 Ag 0.64462008386822 0.64462008386822 0.75000000000000 107.868 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1442076 0.0000000 0.0000000 0.0000000 4.1442076 0.0000000 0.0000000 0.0000000 3.2664760 -------------------------- Born effective charges -------------------------- 1 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 2 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 3 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 4 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 5 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 6 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 7 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 8 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 9 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 10 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 11 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 12 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.055 Solver_block: 160 / 160 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.093 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), 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 2026-01-07 22:56:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:37]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.989597694999999 4.989597694999999 2.907338250000000 b 4.989597694999999 -4.989597694999999 2.907338250000000 c 4.989597694999999 4.989597694999999 -2.907338250000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28858729278323 0.28858729278323 15.999 2 O 0.71141270721677 0.00000000000000 0.71141270721677 15.999 3 O 0.28858729278323 0.00000000000000 0.28858729278323 15.999 4 O 0.00000000000000 0.71141270721677 0.71141270721677 15.999 5 Rb 0.50000000000000 0.81171551388069 0.31171551388069 85.468 6 Rb 0.18828448611931 0.50000000000000 0.68828448611931 85.468 7 Rb 0.81171551388069 0.50000000000000 0.31171551388069 85.468 8 Rb 0.50000000000000 0.18828448611931 0.68828448611931 85.468 9 Ag 0.85537991613178 0.85537991613178 0.71075983226356 107.868 10 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 11 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 12 Ag 0.14462008386822 0.14462008386822 0.28924016773644 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.979195389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.979195389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.629353000000000 Atomic positions (fractional): 1 O 0.28858729278323 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28858729278323 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.21141270721677 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.21141270721677 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.78858729278323 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.78858729278323 0.75000000000000 15.999 > 5 7 O 0.71141270721677 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.71141270721677 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.78858729278323 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78858729278323 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.71141270721677 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.71141270721677 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.28858729278323 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.28858729278323 0.50000000000000 15.999 > 5 15 O 0.21141270721677 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.21141270721677 0.50000000000000 0.75000000000000 15.999 > 7 17 Rb 0.31171551388069 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.31171551388069 0.00000000000000 0.75000000000000 85.468 > 17 19 Rb 0.50000000000000 0.18828448611931 0.00000000000000 85.468 > 19 20 Rb 0.50000000000000 0.18828448611931 0.50000000000000 85.468 > 19 21 Rb 0.50000000000000 0.81171551388069 0.00000000000000 85.468 > 21 22 Rb 0.50000000000000 0.81171551388069 0.50000000000000 85.468 > 21 23 Rb 0.68828448611931 0.00000000000000 0.25000000000000 85.468 > 23 24 Rb 0.68828448611931 0.00000000000000 0.75000000000000 85.468 > 23 25 Rb 0.81171551388069 0.50000000000000 0.00000000000000 85.468 > 17 26 Rb 0.81171551388069 0.50000000000000 0.50000000000000 85.468 > 17 27 Rb 0.00000000000000 0.68828448611931 0.25000000000000 85.468 > 19 28 Rb 0.00000000000000 0.68828448611931 0.75000000000000 85.468 > 19 29 Rb 0.00000000000000 0.31171551388069 0.25000000000000 85.468 > 21 30 Rb 0.00000000000000 0.31171551388069 0.75000000000000 85.468 > 21 31 Rb 0.18828448611931 0.50000000000000 0.00000000000000 85.468 > 23 32 Rb 0.18828448611931 0.50000000000000 0.50000000000000 85.468 > 23 33 Ag 0.35537991613178 0.35537991613178 0.25000000000000 107.868 > 33 34 Ag 0.35537991613178 0.35537991613178 0.75000000000000 107.868 > 33 35 Ag 0.35537991613178 0.64462008386822 0.25000000000000 107.868 > 35 36 Ag 0.35537991613178 0.64462008386822 0.75000000000000 107.868 > 35 37 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 > 37 38 Ag 0.14462008386822 0.85537991613178 0.50000000000000 107.868 > 37 39 Ag 0.14462008386822 0.14462008386822 0.00000000000000 107.868 > 39 40 Ag 0.14462008386822 0.14462008386822 0.50000000000000 107.868 > 39 41 Ag 0.85537991613178 0.85537991613178 0.00000000000000 107.868 > 33 42 Ag 0.85537991613178 0.85537991613178 0.50000000000000 107.868 > 33 43 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 > 35 44 Ag 0.85537991613178 0.14462008386822 0.50000000000000 107.868 > 35 45 Ag 0.64462008386822 0.35537991613178 0.25000000000000 107.868 > 37 46 Ag 0.64462008386822 0.35537991613178 0.75000000000000 107.868 > 37 47 Ag 0.64462008386822 0.64462008386822 0.25000000000000 107.868 > 39 48 Ag 0.64462008386822 0.64462008386822 0.75000000000000 107.868 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1442076 0.0000000 0.0000000 0.0000000 4.1442076 0.0000000 0.0000000 0.0000000 3.2664760 -------------------------- Born effective charges -------------------------- 1 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 2 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 3 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 4 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 5 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 6 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 7 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 8 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 9 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 10 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 11 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 12 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:56:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:40]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.989597694999999 4.989597694999999 2.907338250000000 b 4.989597694999999 -4.989597694999999 2.907338250000000 c 4.989597694999999 4.989597694999999 -2.907338250000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28858729278323 0.28858729278323 15.999 2 O 0.71141270721677 0.00000000000000 0.71141270721677 15.999 3 O 0.28858729278323 0.00000000000000 0.28858729278323 15.999 4 O 0.00000000000000 0.71141270721677 0.71141270721677 15.999 5 Rb 0.50000000000000 0.81171551388069 0.31171551388069 85.468 6 Rb 0.18828448611931 0.50000000000000 0.68828448611931 85.468 7 Rb 0.81171551388069 0.50000000000000 0.31171551388069 85.468 8 Rb 0.50000000000000 0.18828448611931 0.68828448611931 85.468 9 Ag 0.85537991613178 0.85537991613178 0.71075983226356 107.868 10 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 11 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 12 Ag 0.14462008386822 0.14462008386822 0.28924016773644 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.979195389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.979195389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.629353000000000 Atomic positions (fractional): 1 O 0.28858729278323 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28858729278323 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.21141270721677 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.21141270721677 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.78858729278323 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.78858729278323 0.75000000000000 15.999 > 5 7 O 0.71141270721677 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.71141270721677 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.78858729278323 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78858729278323 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.71141270721677 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.71141270721677 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.28858729278323 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.28858729278323 0.50000000000000 15.999 > 5 15 O 0.21141270721677 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.21141270721677 0.50000000000000 0.75000000000000 15.999 > 7 17 Rb 0.31171551388069 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.31171551388069 0.00000000000000 0.75000000000000 85.468 > 17 19 Rb 0.50000000000000 0.18828448611931 0.00000000000000 85.468 > 19 20 Rb 0.50000000000000 0.18828448611931 0.50000000000000 85.468 > 19 21 Rb 0.50000000000000 0.81171551388069 0.00000000000000 85.468 > 21 22 Rb 0.50000000000000 0.81171551388069 0.50000000000000 85.468 > 21 23 Rb 0.68828448611931 0.00000000000000 0.25000000000000 85.468 > 23 24 Rb 0.68828448611931 0.00000000000000 0.75000000000000 85.468 > 23 25 Rb 0.81171551388069 0.50000000000000 0.00000000000000 85.468 > 17 26 Rb 0.81171551388069 0.50000000000000 0.50000000000000 85.468 > 17 27 Rb 0.00000000000000 0.68828448611931 0.25000000000000 85.468 > 19 28 Rb 0.00000000000000 0.68828448611931 0.75000000000000 85.468 > 19 29 Rb 0.00000000000000 0.31171551388069 0.25000000000000 85.468 > 21 30 Rb 0.00000000000000 0.31171551388069 0.75000000000000 85.468 > 21 31 Rb 0.18828448611931 0.50000000000000 0.00000000000000 85.468 > 23 32 Rb 0.18828448611931 0.50000000000000 0.50000000000000 85.468 > 23 33 Ag 0.35537991613178 0.35537991613178 0.25000000000000 107.868 > 33 34 Ag 0.35537991613178 0.35537991613178 0.75000000000000 107.868 > 33 35 Ag 0.35537991613178 0.64462008386822 0.25000000000000 107.868 > 35 36 Ag 0.35537991613178 0.64462008386822 0.75000000000000 107.868 > 35 37 Ag 0.14462008386822 0.85537991613178 0.00000000000000 107.868 > 37 38 Ag 0.14462008386822 0.85537991613178 0.50000000000000 107.868 > 37 39 Ag 0.14462008386822 0.14462008386822 0.00000000000000 107.868 > 39 40 Ag 0.14462008386822 0.14462008386822 0.50000000000000 107.868 > 39 41 Ag 0.85537991613178 0.85537991613178 0.00000000000000 107.868 > 33 42 Ag 0.85537991613178 0.85537991613178 0.50000000000000 107.868 > 33 43 Ag 0.85537991613178 0.14462008386822 0.00000000000000 107.868 > 35 44 Ag 0.85537991613178 0.14462008386822 0.50000000000000 107.868 > 35 45 Ag 0.64462008386822 0.35537991613178 0.25000000000000 107.868 > 37 46 Ag 0.64462008386822 0.35537991613178 0.75000000000000 107.868 > 37 47 Ag 0.64462008386822 0.64462008386822 0.25000000000000 107.868 > 39 48 Ag 0.64462008386822 0.64462008386822 0.75000000000000 107.868 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1442076 0.0000000 0.0000000 0.0000000 4.1442076 0.0000000 0.0000000 0.0000000 3.2664760 -------------------------- Born effective charges -------------------------- 1 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 2 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 3 O -1.9204875 0.0000000 0.0000000 0.0000000 -1.9133800 0.0000000 0.0000000 0.0000000 -1.0174528 4 O -1.9133800 0.0000000 0.0000000 0.0000000 -1.9204875 0.0000000 0.0000000 0.0000000 -1.0174528 5 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 6 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 7 Rb 1.4491156 0.0000000 0.0000000 0.0000000 1.0112864 0.0000000 0.0000000 0.0000000 1.3881147 8 Rb 1.0112864 0.0000000 0.0000000 0.0000000 1.4491156 0.0000000 0.0000000 0.0000000 1.3881147 9 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 10 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 11 Ag 0.6867328 0.9817462 0.0000000 0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 12 Ag 0.6867328 -0.9817462 0.0000000 -0.9817462 0.6867328 0.0000000 0.0000000 0.0000000 -0.3706619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) 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 ... Generalized regular grid: [ 1 5 90 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 9 9 0 ] 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: 0.63, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 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 1.200 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 6.310 ( 0.000 0.000 0.000) 0.000 6.310 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 13.339 ( 0.000 0.000 0.000) 0.000 13.339 ( 0.000 0.000 0.000) 0.000 13.860 ( 0.000 0.000 0.000) 0.000 14.085 ( 0.000 0.000 0.000) 0.000 14.585 ( 0.000 0.000 0.000) 0.000 15.167 ( 0.000 0.000 0.000) 0.000 15.202 ( 0.000 0.000 0.000) 0.000 15.202 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 7.992 7.992 0.000) 11.303 0.388 ( 10.046 10.046 0.000) 14.207 0.824 ( 19.371 19.371 0.000) 27.395 1.142 ( -2.847 -2.847 0.000) 4.027 1.313 ( 5.305 5.305 0.000) 7.503 1.543 ( -6.563 -6.563 0.000) 9.282 1.937 ( 2.221 2.221 0.000) 3.140 1.949 ( 8.400 8.400 0.000) 11.879 2.177 ( -1.810 -1.810 0.000) 2.559 2.332 ( 1.842 1.842 0.000) 2.605 2.569 ( -8.910 -8.910 0.000) 12.601 2.614 ( 2.794 2.794 0.000) 3.952 2.619 ( -1.146 -1.146 0.000) 1.620 2.767 ( -2.103 -2.103 0.000) 2.974 2.795 ( -1.019 -1.019 0.000) 1.440 2.886 ( -1.815 -1.815 0.000) 2.567 2.934 ( -3.692 -3.692 0.000) 5.222 2.955 ( 1.542 1.542 0.000) 2.180 3.094 ( -4.255 -4.255 0.000) 6.017 3.130 ( 4.401 4.401 0.000) 6.223 3.657 ( 2.096 2.096 0.000) 2.964 3.708 ( 1.684 1.684 0.000) 2.382 4.197 ( -0.703 -0.703 0.000) 0.994 4.262 ( -4.936 -4.936 0.000) 6.980 4.996 ( -0.548 -0.548 0.000) 0.775 6.286 ( -0.984 -0.984 0.000) 1.391 6.322 ( 0.550 0.550 0.000) 0.778 7.371 ( 0.800 0.800 0.000) 1.131 13.225 ( -4.210 -4.210 0.000) 5.954 13.336 ( 0.562 0.562 0.000) 0.795 14.030 ( 5.453 5.453 0.000) 7.712 14.217 ( 5.010 5.010 0.000) 7.085 14.565 ( 0.355 0.355 0.000) 0.502 15.164 ( 0.212 0.212 0.000) 0.300 15.224 ( 0.598 0.598 0.000) 0.845 16.231 ( -3.295 -3.295 0.000) 4.660 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 5.915 5.915 0.000) 8.365 0.779 ( 8.489 8.489 0.000) 12.005 0.987 ( -4.179 -4.179 0.000) 5.910 1.252 ( -6.958 -6.958 0.000) 9.840 1.467 ( 10.672 10.672 0.000) 15.093 1.563 ( 5.635 5.635 0.000) 7.969 2.032 ( 1.728 1.728 0.000) 2.444 2.044 ( -2.290 -2.290 0.000) 3.239 2.230 ( -6.675 -6.675 0.000) 9.440 2.290 ( 4.944 4.944 0.000) 6.992 2.406 ( 1.063 1.063 0.000) 1.504 2.578 ( -0.649 -0.649 0.000) 0.917 2.600 ( -0.542 -0.542 0.000) 0.767 2.754 ( -2.213 -2.213 0.000) 3.130 2.769 ( -0.315 -0.315 0.000) 0.445 2.824 ( 1.698 1.698 0.000) 2.401 2.837 ( -1.951 -1.951 0.000) 2.759 2.895 ( -4.287 -4.287 0.000) 6.063 3.000 ( 0.600 0.600 0.000) 0.849 3.248 ( 1.461 1.461 0.000) 2.066 3.723 ( 0.956 0.956 0.000) 1.351 3.749 ( 0.378 0.378 0.000) 0.534 4.080 ( -2.947 -2.947 0.000) 4.168 4.164 ( -0.672 -0.672 0.000) 0.951 4.976 ( -0.332 -0.332 0.000) 0.470 6.250 ( -0.577 -0.577 0.000) 0.815 6.343 ( 0.334 0.334 0.000) 0.472 7.400 ( 0.464 0.464 0.000) 0.657 13.092 ( -1.876 -1.876 0.000) 2.653 13.398 ( 1.689 1.689 0.000) 2.389 14.095 ( -1.106 -1.106 0.000) 1.565 14.380 ( 2.373 2.373 0.000) 3.355 14.700 ( 4.263 4.263 0.000) 6.029 15.191 ( 1.032 1.032 0.000) 1.459 15.228 ( -0.514 -0.514 0.000) 0.728 16.082 ( -2.982 -2.982 0.000) 4.218 ======================= Grid point 5 (4/60) ======================= q-point: (-0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -0.000 -4.392 -9.232) 10.223 0.670 ( -0.000 -17.719 -7.529) 19.252 1.280 ( -0.000 -6.057 -25.787) 26.489 1.552 ( 0.000 4.007 -9.632) 10.432 1.592 ( 0.000 1.589 -12.108) 12.212 1.822 ( -0.000 -1.549 -7.962) 8.112 1.872 ( -0.000 -3.872 -5.096) 6.400 1.886 ( -0.000 -2.504 -0.812) 2.633 2.203 ( -0.000 -1.791 0.178) 1.800 2.207 ( -0.000 -0.983 1.099) 1.474 2.546 ( -0.000 -3.785 1.242) 3.984 2.556 ( 0.000 7.008 5.683) 9.022 2.616 ( 0.000 0.361 1.101) 1.159 2.664 ( -0.000 -0.313 5.034) 5.043 2.716 ( 0.000 3.409 4.484) 5.633 2.902 ( 0.000 7.066 -0.707) 7.101 2.931 ( 0.000 3.786 1.125) 3.949 3.090 ( -0.000 -2.260 -2.290) 3.218 3.142 ( -0.000 -3.174 -1.296) 3.428 3.320 ( 0.000 6.559 -3.571) 7.468 3.624 ( -0.000 -0.156 -0.686) 0.703 3.709 ( -0.000 -5.888 -0.076) 5.888 4.181 ( 0.000 2.732 -0.113) 2.734 4.240 ( -0.000 -1.405 1.346) 1.946 5.315 ( 0.000 0.239 -14.378) 14.380 6.578 ( 0.000 -0.054 -11.575) 11.575 6.598 ( -0.000 -1.370 -11.524) 11.606 7.988 ( 0.000 16.945 -9.756) 19.553 13.272 ( 0.000 6.597 -1.112) 6.690 13.403 ( -0.000 -3.612 -1.280) 3.832 13.897 ( -0.000 -3.132 0.851) 3.246 14.183 ( -0.000 -7.959 -0.361) 7.968 14.484 ( 0.000 4.666 2.288) 5.197 15.195 ( 0.000 1.647 -0.574) 1.744 15.232 ( -0.000 -1.202 -2.404) 2.688 15.548 ( -0.000 -21.655 9.858) 23.793 ======================= Grid point 7 (5/60) ======================= q-point: (-0.21 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 9.540 8.650 -5.409) 13.967 1.047 ( 10.992 6.938 -8.448) 15.503 1.439 ( -3.760 -2.184 -10.729) 11.576 1.470 ( 5.271 0.853 -12.377) 13.480 1.629 ( 3.276 -4.741 -10.394) 11.885 1.658 ( 2.711 -3.702 -9.007) 10.108 1.927 ( -0.192 4.989 -0.211) 4.997 2.095 ( 0.547 -4.587 -0.136) 4.621 2.218 ( 2.103 9.063 -2.812) 9.720 2.331 ( 5.237 3.032 -0.362) 6.062 2.437 ( -4.637 0.805 5.735) 7.419 2.555 ( -0.646 -0.207 1.486) 1.634 2.578 ( -3.791 -3.293 -2.055) 5.425 2.657 ( -0.378 -1.875 1.604) 2.497 2.683 ( -4.153 -4.686 2.782) 6.852 2.727 ( 1.061 4.439 1.285) 4.742 2.851 ( -3.109 -1.591 2.481) 4.284 3.085 ( -1.188 -1.602 -3.490) 4.019 3.161 ( -4.167 0.427 -3.072) 5.194 3.237 ( 1.951 -1.006 -0.314) 2.218 3.671 ( 0.296 3.334 -0.365) 3.367 3.780 ( 2.917 -2.233 -0.149) 3.677 4.125 ( -3.159 -0.164 -0.338) 3.181 4.201 ( -0.866 -2.760 0.229) 2.901 5.313 ( -0.249 0.415 -15.089) 15.097 6.581 ( 0.001 0.114 -11.223) 11.223 6.602 ( -0.584 -0.710 -12.604) 12.637 7.699 ( -5.113 -2.863 -11.261) 12.695 13.181 ( -2.354 -0.285 -1.698) 2.916 13.404 ( 3.737 -4.669 -0.243) 5.985 14.059 ( 0.192 7.641 -0.076) 7.644 14.329 ( 2.158 0.776 0.305) 2.313 14.432 ( -0.423 3.579 4.641) 5.876 15.167 ( 1.746 -0.881 0.840) 2.129 15.289 ( 1.885 -0.057 -1.833) 2.630 15.855 ( 6.064 -0.200 10.854) 12.435 ======================= Grid point 8 (6/60) ======================= q-point: (-0.21 -0.01 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.491 -1.491 -4.508) 4.976 1.280 ( 1.704 -1.704 -8.296) 8.640 1.342 ( -0.206 0.206 -7.916) 7.922 1.426 ( 2.862 -2.862 -15.650) 16.165 1.563 ( -0.660 0.660 -8.022) 8.076 1.764 ( -0.663 0.663 -5.326) 5.408 2.011 ( -3.964 3.964 -0.525) 5.630 2.026 ( 7.481 -7.481 3.000) 10.997 2.334 ( -3.564 3.564 -0.732) 5.093 2.377 ( -4.389 4.389 -5.638) 8.386 2.446 ( 0.490 -0.490 4.018) 4.077 2.490 ( 2.846 -2.846 -1.827) 4.420 2.530 ( 2.539 -2.539 3.992) 5.369 2.596 ( 0.646 -0.646 0.294) 0.960 2.698 ( 1.583 -1.583 2.116) 3.080 2.732 ( -1.459 1.459 2.137) 2.970 2.794 ( -3.512 3.512 0.566) 4.999 3.047 ( -0.992 0.992 -3.951) 4.193 3.106 ( -0.932 0.932 -3.230) 3.489 3.256 ( 1.435 -1.435 0.957) 2.244 3.728 ( -0.553 0.553 0.003) 0.782 3.764 ( 0.299 -0.299 -0.571) 0.710 4.077 ( 0.572 -0.572 -1.145) 1.402 4.161 ( -0.084 0.084 -0.215) 0.245 5.317 ( -0.555 0.555 -15.732) 15.751 6.579 ( 0.085 -0.085 -13.202) 13.203 6.583 ( 0.091 -0.091 -10.654) 10.655 7.633 ( 0.087 -0.087 -9.614) 9.614 13.155 ( 2.077 -2.077 -2.617) 3.935 13.402 ( 0.984 -0.984 1.333) 1.927 14.104 ( 0.065 -0.065 -1.365) 1.368 14.385 ( -2.118 2.118 -0.117) 2.997 14.482 ( -6.398 6.398 6.656) 11.233 15.195 ( 2.134 -2.134 1.903) 3.568 15.303 ( 3.838 -3.838 -1.377) 5.600 15.883 ( 1.331 -1.331 8.071) 8.287 ======================= Grid point 11 (7/60) ======================= q-point: (-0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.000 -0.547 -3.479) 3.522 1.191 ( -0.000 -8.741 -3.555) 9.436 1.597 ( 0.000 3.465 -0.555) 3.509 1.819 ( 0.000 1.931 -2.943) 3.520 1.892 ( -0.000 -0.973 -0.140) 0.983 2.005 ( -0.000 -2.811 -3.170) 4.236 2.059 ( -0.000 -1.704 -1.316) 2.153 2.211 ( 0.000 6.154 0.306) 6.162 2.270 ( -0.000 -0.558 -5.382) 5.410 2.288 ( -0.000 -2.580 -0.825) 2.709 2.387 ( 0.000 0.070 -5.112) 5.113 2.465 ( -0.000 -0.421 1.484) 1.543 2.516 ( -0.000 -0.699 3.925) 3.986 2.557 ( -0.000 -1.279 1.254) 1.791 2.645 ( -0.000 -2.111 -0.030) 2.111 2.754 ( 0.000 2.881 1.281) 3.153 2.768 ( 0.000 3.351 2.292) 4.060 3.136 ( -0.000 -1.573 1.614) 2.254 3.178 ( -0.000 -0.894 -0.468) 1.010 3.280 ( 0.000 3.811 -0.294) 3.822 3.649 ( 0.000 0.056 -0.296) 0.301 3.811 ( -0.000 -2.509 -0.101) 2.511 4.134 ( 0.000 1.606 0.035) 1.606 4.218 ( -0.000 -0.021 0.377) 0.378 5.781 ( 0.000 -0.113 -5.422) 5.423 6.933 ( 0.000 0.008 -3.954) 3.954 6.962 ( -0.000 -0.400 -3.693) 3.714 8.002 ( 0.000 3.762 -1.345) 3.996 13.207 ( 0.000 2.989 -0.562) 3.042 13.542 ( -0.000 -3.118 -1.136) 3.318 13.908 ( -0.000 -0.955 0.390) 1.031 14.301 ( 0.000 3.724 1.321) 3.951 14.337 ( -0.000 -4.837 0.047) 4.838 15.185 ( 0.000 1.797 -0.713) 1.934 15.339 ( -0.000 -0.350 -1.269) 1.316 15.600 ( -0.000 -4.894 1.049) 5.006 ======================= Grid point 12 (8/60) ======================= q-point: (-0.42 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 4.768 -4.768 -7.888) 10.377 0.979 ( 6.951 -6.951 -4.226) 10.700 1.674 ( -4.639 4.639 0.114) 6.561 1.839 ( 0.391 -0.391 0.120) 0.566 1.923 ( -4.919 4.919 -6.972) 9.849 1.932 ( 1.732 -1.732 -0.449) 2.490 1.966 ( 2.258 -2.258 -3.722) 4.904 2.210 ( -2.822 2.822 -3.468) 5.288 2.337 ( 0.351 -0.351 -4.157) 4.186 2.346 ( -2.993 2.993 -0.375) 4.249 2.349 ( 5.707 -5.707 -2.431) 8.429 2.447 ( 0.774 -0.774 1.572) 1.916 2.500 ( -0.994 0.994 1.913) 2.374 2.581 ( -0.265 0.265 0.988) 1.057 2.592 ( 4.988 -4.988 0.961) 7.120 2.781 ( -2.918 2.918 4.119) 5.830 2.819 ( -3.166 3.166 2.768) 5.265 3.114 ( 1.019 -1.019 2.140) 2.580 3.154 ( 0.855 -0.855 -0.307) 1.247 3.335 ( -3.223 3.223 0.036) 4.559 3.680 ( 1.266 -1.266 -0.382) 1.831 3.743 ( 2.056 -2.056 -0.409) 2.936 4.184 ( -0.715 0.715 0.824) 1.304 4.184 ( -0.937 0.937 0.284) 1.355 5.783 ( 0.366 -0.366 -5.465) 5.489 6.935 ( -0.028 0.028 -4.193) 4.193 6.949 ( 0.390 -0.390 -3.409) 3.454 8.055 ( -4.041 4.041 0.967) 5.797 13.353 ( -1.911 1.911 0.074) 2.704 13.356 ( -2.703 2.703 -2.463) 4.547 13.972 ( 7.368 -7.368 0.612) 10.437 14.241 ( 4.364 -4.364 -0.358) 6.183 14.354 ( -4.265 4.265 2.037) 6.366 15.194 ( -2.768 2.768 -1.756) 4.290 15.425 ( 4.738 -4.738 2.649) 7.205 15.456 ( 0.264 -0.264 -6.603) 6.614 ======================= Grid point 14 (9/60) ======================= q-point: (-0.42 -0.02 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 3.275 12.734 1.135) 13.197 1.239 ( -5.644 0.389 1.576) 5.873 1.565 ( 1.688 -2.950 -2.345) 4.130 1.814 ( 1.612 -0.021 -2.419) 2.907 1.899 ( 1.271 -0.425 -0.576) 1.459 1.981 ( -1.480 -3.047 -1.020) 3.538 2.006 ( -3.044 0.344 -3.370) 4.554 2.180 ( 5.739 -6.420 1.271) 8.704 2.278 ( 3.061 -0.993 0.636) 3.280 2.311 ( -1.223 1.968 -4.374) 4.950 2.410 ( -1.402 -0.198 -0.287) 1.445 2.498 ( 2.113 0.645 2.231) 3.140 2.536 ( 1.415 1.693 3.219) 3.903 2.599 ( -3.716 2.932 1.000) 4.838 2.659 ( 1.257 0.766 -0.711) 1.635 2.698 ( -1.383 -1.092 -1.392) 2.246 2.720 ( -0.977 -0.536 -0.958) 1.469 3.119 ( -3.158 0.803 -1.418) 3.554 3.169 ( -0.669 -0.227 -0.529) 0.883 3.265 ( 3.062 -1.754 0.250) 3.537 3.688 ( 0.271 2.841 0.012) 2.854 3.799 ( -1.957 -0.887 -0.167) 2.155 4.133 ( 1.047 0.365 -0.733) 1.329 4.186 ( -0.560 -2.018 -0.280) 2.113 5.791 ( -0.189 0.805 -5.377) 5.440 6.935 ( 0.211 0.038 -4.113) 4.118 6.951 ( -0.485 -0.608 -3.807) 3.886 7.954 ( 0.607 -1.516 -4.135) 4.446 13.242 ( 3.453 2.361 -0.407) 4.202 13.430 ( -1.324 -8.297 0.722) 8.433 14.069 ( -2.171 11.495 0.015) 11.699 14.251 ( 1.881 -2.898 0.099) 3.457 14.350 ( -4.284 1.360 0.052) 4.495 15.170 ( 2.650 -2.459 1.411) 3.880 15.397 ( 0.955 3.124 -1.764) 3.712 15.608 ( -0.037 -2.945 6.025) 6.706 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 5.872 4.292) 7.273 1.106 ( 0.000 11.771 5.282) 12.901 1.570 ( -0.000 -3.002 2.430) 3.862 1.716 ( -0.000 -1.950 7.947) 8.183 1.818 ( 0.000 5.657 14.176) 15.263 1.878 ( -0.000 -0.251 1.495) 1.516 2.050 ( 0.000 3.651 1.796) 4.069 2.115 ( 0.000 1.911 9.882) 10.066 2.205 ( -0.000 -2.165 1.982) 2.935 2.274 ( 0.000 4.391 0.374) 4.406 2.344 ( -0.000 -3.428 -2.604) 4.305 2.513 ( -0.000 -0.373 -2.723) 2.748 2.595 ( 0.000 0.318 -2.769) 2.787 2.598 ( 0.000 -0.062 -4.068) 4.069 2.651 ( 0.000 2.428 -0.499) 2.478 2.756 ( -0.000 -6.740 0.873) 6.796 2.815 ( -0.000 -3.864 -2.524) 4.615 3.158 ( 0.000 0.613 1.651) 1.761 3.163 ( -0.000 -0.961 -0.679) 1.177 3.269 ( -0.000 -2.541 0.894) 2.694 3.641 ( 0.000 0.255 0.524) 0.583 3.808 ( 0.000 2.775 0.120) 2.778 4.130 ( -0.000 -2.176 0.403) 2.213 4.225 ( -0.000 -0.695 -0.429) 0.817 5.592 ( -0.000 0.050 13.499) 13.499 6.794 ( -0.000 0.057 10.034) 10.034 6.827 ( -0.000 0.123 9.892) 9.893 7.920 ( -0.000 -6.883 7.235) 9.987 13.193 ( -0.000 -2.474 0.884) 2.627 13.518 ( 0.000 4.166 1.366) 4.384 13.917 ( 0.000 0.463 -0.513) 0.691 14.336 ( -0.000 -4.381 -2.353) 4.973 14.338 ( 0.000 4.952 -0.084) 4.952 15.179 ( 0.000 0.058 -0.011) 0.060 15.305 ( 0.000 1.583 1.823) 2.415 15.680 ( 0.000 8.651 -7.038) 11.152 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.37 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 9.173 7.411 0.999) 11.835 1.258 ( 2.677 -1.163 -0.160) 2.923 1.502 ( -5.422 1.213 4.316) 7.036 1.721 ( -0.280 1.232 7.977) 8.077 1.827 ( 0.286 -0.177 5.946) 5.955 1.908 ( -5.072 0.322 9.161) 10.476 1.936 ( 2.013 -2.817 2.758) 4.427 2.155 ( -7.720 6.704 0.469) 10.235 2.268 ( 4.847 0.132 1.619) 5.112 2.316 ( 0.759 0.824 -2.728) 2.949 2.419 ( 0.826 0.908 -1.163) 1.691 2.514 ( 0.678 2.067 -0.372) 2.207 2.590 ( 1.507 1.906 -0.543) 2.490 2.599 ( -1.741 -3.371 1.153) 3.965 2.644 ( 1.445 0.511 -0.794) 1.726 2.693 ( 0.806 -1.232 -0.255) 1.494 2.727 ( -0.462 -4.772 -2.011) 5.199 3.089 ( 0.131 -3.478 1.902) 3.966 3.146 ( 0.059 -1.489 1.840) 2.368 3.273 ( -1.512 2.619 -0.566) 3.077 3.686 ( 2.931 0.589 0.128) 2.993 3.793 ( -1.216 -1.996 0.307) 2.357 4.114 ( -0.071 0.486 1.136) 1.238 4.180 ( -1.515 -1.082 0.364) 1.897 5.600 ( 0.674 -0.207 13.872) 13.890 6.794 ( -0.252 0.190 9.986) 9.991 6.814 ( -0.273 -0.666 10.187) 10.212 7.828 ( -1.082 -0.873 8.657) 8.767 13.225 ( 0.702 3.704 1.267) 3.977 13.444 ( -7.118 0.030 -0.762) 7.159 14.063 ( 9.915 -1.492 0.622) 10.046 14.273 ( -0.149 -0.477 -2.079) 2.138 14.354 ( 1.469 -4.591 -0.480) 4.844 15.204 ( -2.599 4.149 -2.064) 5.314 15.368 ( 0.492 2.711 0.921) 2.906 15.752 ( -1.899 1.555 -8.543) 8.889 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.37 -0.03 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -5.624 5.624 8.901) 11.936 0.890 ( -10.304 10.304 5.039) 15.419 1.650 ( 3.579 -3.579 2.779) 5.775 1.726 ( -1.544 1.544 16.328) 16.473 1.785 ( 4.065 -4.065 7.246) 9.249 1.825 ( -0.120 0.120 8.231) 8.233 1.898 ( -2.608 2.608 1.232) 3.888 2.159 ( 3.397 -3.397 2.063) 5.228 2.229 ( -8.844 8.844 7.697) 14.686 2.251 ( -1.555 1.555 2.159) 3.082 2.411 ( 3.764 -3.764 -5.219) 7.455 2.510 ( -0.067 0.067 -3.344) 3.345 2.577 ( 1.667 -1.667 -4.028) 4.667 2.610 ( 0.315 -0.315 -3.088) 3.120 2.623 ( -4.624 4.624 -2.161) 6.888 2.825 ( 5.757 -5.757 -0.244) 8.145 2.869 ( 2.891 -2.891 -2.462) 4.773 3.136 ( -0.514 0.514 1.544) 1.707 3.156 ( -1.614 1.614 -1.950) 3.002 3.324 ( 3.720 -3.720 1.359) 5.433 3.672 ( -1.522 1.522 0.432) 2.196 3.727 ( -1.973 1.973 1.201) 3.037 4.190 ( 1.418 -1.418 -0.336) 2.033 4.195 ( 0.656 -0.656 -0.300) 0.975 5.594 ( -0.252 0.252 13.395) 13.400 6.793 ( 0.073 -0.073 10.053) 10.053 6.819 ( -0.650 0.650 9.732) 9.776 8.017 ( 7.066 -7.066 5.031) 11.188 13.309 ( 3.157 -3.157 2.401) 5.069 13.351 ( 0.829 -0.829 0.270) 1.204 13.987 ( -6.717 6.717 -0.950) 9.547 14.233 ( -4.610 4.610 0.425) 6.534 14.398 ( 3.584 -3.584 -2.629) 5.710 15.170 ( 1.805 -1.805 0.776) 2.668 15.348 ( -0.530 0.530 4.689) 4.749 15.506 ( -8.005 8.005 -6.139) 12.878 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 9.157 7.174) 11.632 0.516 ( 0.000 14.459 11.129) 18.246 0.784 ( 0.000 16.540 22.108) 27.611 1.335 ( -0.000 0.024 11.096) 11.096 1.347 ( -0.000 0.880 11.875) 11.907 1.704 ( 0.000 0.662 3.863) 3.920 1.814 ( 0.000 2.773 1.067) 2.971 1.887 ( 0.000 0.415 -0.248) 0.483 2.211 ( 0.000 1.481 -0.463) 1.552 2.248 ( 0.000 1.781 -2.933) 3.431 2.564 ( 0.000 5.003 -0.705) 5.053 2.628 ( -0.000 -1.102 -0.373) 1.163 2.671 ( -0.000 -5.814 -6.442) 8.677 2.718 ( -0.000 -10.102 3.267) 10.617 2.763 ( -0.000 -1.092 -4.930) 5.049 2.930 ( -0.000 -1.799 -3.554) 3.983 2.934 ( -0.000 -2.431 1.029) 2.640 3.049 ( 0.000 1.907 1.595) 2.486 3.086 ( 0.000 2.908 4.361) 5.241 3.213 ( -0.000 -8.212 7.995) 11.461 3.615 ( 0.000 0.442 0.234) 0.500 3.721 ( 0.000 6.471 -1.200) 6.582 4.179 ( -0.000 -2.950 0.070) 2.951 4.285 ( 0.000 1.442 -3.653) 3.927 5.086 ( -0.000 -0.592 8.702) 8.722 6.387 ( -0.000 0.100 7.606) 7.606 6.401 ( -0.000 0.346 8.510) 8.517 7.693 ( -0.000 -19.795 21.665) 29.346 13.255 ( -0.000 -6.491 0.643) 6.522 13.385 ( 0.000 3.529 0.578) 3.576 13.909 ( 0.000 2.785 -0.462) 2.823 14.178 ( 0.000 8.501 0.195) 8.504 14.531 ( -0.000 -2.945 -2.494) 3.859 15.189 ( -0.000 -1.237 0.180) 1.250 15.198 ( 0.000 1.941 1.172) 2.267 15.874 ( 0.000 24.613 -25.553) 35.479 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 7.250 12.655 3.311) 14.956 0.770 ( 4.184 8.587 18.912) 21.187 1.214 ( -1.325 2.539 9.454) 9.878 1.290 ( 3.773 10.877 7.258) 13.610 1.483 ( -6.528 1.243 4.281) 7.905 1.510 ( -0.296 2.880 6.513) 7.128 1.930 ( 5.521 -1.424 -0.354) 5.713 2.084 ( 4.055 3.344 0.640) 5.295 2.186 ( 1.336 2.334 0.328) 2.709 2.342 ( 2.653 1.461 -0.792) 3.131 2.431 ( -2.322 -9.987 6.194) 11.979 2.581 ( -0.484 -1.945 -0.831) 2.170 2.600 ( -1.529 -0.525 -5.766) 5.988 2.685 ( -2.702 1.671 -2.676) 4.154 2.744 ( 3.597 -0.643 -1.495) 3.948 2.777 ( -2.513 -4.393 -3.950) 6.420 2.893 ( -1.379 -1.790 -1.689) 2.821 3.003 ( -2.079 -1.922 4.980) 5.729 3.076 ( -0.220 -3.502 5.204) 6.277 3.228 ( 0.450 3.506 0.611) 3.587 3.666 ( 3.396 0.430 0.094) 3.424 3.783 ( -2.963 3.051 -0.319) 4.265 4.122 ( -0.027 -3.874 0.068) 3.874 4.207 ( -3.755 -1.553 -0.369) 4.080 5.069 ( 0.190 -0.995 9.404) 9.459 6.373 ( -1.168 -0.737 9.654) 9.752 6.402 ( 0.466 0.223 7.246) 7.264 7.489 ( -1.067 -1.723 9.378) 9.595 13.154 ( -1.482 -2.161 1.061) 2.827 13.400 ( -3.386 4.049 0.129) 5.279 14.058 ( 6.837 -0.612 0.026) 6.864 14.331 ( 0.632 3.154 -0.047) 3.217 14.519 ( 6.079 -1.476 -3.788) 7.314 15.182 ( -0.446 2.497 -0.585) 2.603 15.266 ( -0.865 3.398 0.678) 3.571 16.065 ( -2.933 1.344 -9.880) 10.393 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -3.225 3.225 1.822) 4.912 0.955 ( -2.191 2.191 19.595) 19.838 1.128 ( -3.857 3.857 13.932) 14.962 1.245 ( -4.994 4.994 2.585) 7.521 1.524 ( 3.799 -3.799 -0.222) 5.377 1.666 ( 0.814 -0.814 4.438) 4.585 2.006 ( 4.006 -4.006 0.108) 5.667 2.073 ( -6.357 6.357 -1.766) 9.162 2.210 ( 3.847 -3.847 8.924) 10.451 2.309 ( 4.224 -4.224 1.484) 6.154 2.457 ( -3.433 3.433 0.633) 4.896 2.530 ( 0.453 -0.453 -3.278) 3.340 2.599 ( -0.014 0.014 0.029) 0.035 2.660 ( -1.673 1.673 -7.885) 8.232 2.743 ( -2.552 2.552 -2.542) 4.415 2.767 ( 1.716 -1.716 -1.390) 2.797 2.802 ( 3.517 -3.517 -0.318) 4.984 2.954 ( 0.338 -0.338 5.866) 5.885 3.038 ( 0.888 -0.888 3.569) 3.783 3.270 ( -1.122 1.122 -0.410) 1.639 3.728 ( 0.490 -0.490 -0.017) 0.693 3.759 ( -0.474 0.474 0.036) 0.671 4.061 ( -0.563 0.563 0.573) 0.981 4.157 ( 0.202 -0.202 0.187) 0.342 5.061 ( 0.814 -0.814 9.988) 10.054 6.350 ( -0.515 0.515 9.549) 9.576 6.411 ( 0.113 -0.113 6.735) 6.737 7.473 ( -0.189 0.189 6.491) 6.497 13.114 ( -2.430 2.430 1.518) 3.756 13.421 ( -1.049 1.049 -0.687) 1.634 14.084 ( 0.288 -0.288 0.682) 0.795 14.383 ( 2.101 -2.101 0.066) 2.972 14.593 ( 8.166 -8.166 -4.515) 12.400 15.226 ( -2.345 2.345 -1.204) 3.528 15.289 ( -5.455 5.455 0.232) 7.717 16.013 ( -1.249 1.249 -5.113) 5.410 ======================= Grid point 27 (16/60) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( -0.000 0.000 -11.412) 11.412 0.211 ( -0.000 0.000 -11.412) 11.412 0.643 ( -0.000 0.000 -32.520) 32.520 1.337 ( -0.000 0.000 -12.762) 12.762 1.337 ( -0.000 0.000 -12.762) 12.762 1.692 ( -0.000 0.000 -3.133) 3.133 1.788 ( -0.000 0.000 -0.774) 0.774 1.884 ( 0.000 -0.000 0.543) 0.543 2.204 ( 0.000 -0.000 0.764) 0.764 2.204 ( 0.000 -0.000 0.764) 0.764 2.500 ( 0.000 -0.000 0.336) 0.336 2.642 ( 0.000 -0.000 0.453) 0.453 2.773 ( 0.000 -0.000 5.874) 5.874 2.773 ( 0.000 -0.000 5.874) 5.874 2.867 ( 0.000 -0.000 5.189) 5.189 2.957 ( -0.000 0.000 -5.677) 5.677 2.979 ( -0.000 0.000 -4.231) 4.231 2.979 ( -0.000 0.000 -4.231) 4.231 3.011 ( 0.000 -0.000 0.812) 0.812 3.371 ( -0.000 0.000 -1.609) 1.609 3.605 ( -0.000 0.000 -0.513) 0.513 3.647 ( 0.000 -0.000 0.665) 0.665 4.211 ( 0.000 -0.000 0.017) 0.017 4.211 ( 0.000 -0.000 0.017) 0.017 5.092 ( -0.000 0.000 -8.540) 8.540 6.386 ( -0.000 0.000 -7.627) 7.627 6.386 ( -0.000 0.000 -7.627) 7.627 8.217 ( -0.000 0.000 -0.701) 0.701 13.346 ( -0.000 0.000 -0.686) 0.686 13.346 ( -0.000 0.000 -0.686) 0.686 13.854 ( 0.000 -0.000 0.594) 0.594 14.089 ( -0.000 0.000 -0.417) 0.417 14.578 ( 0.000 -0.000 0.763) 0.763 15.181 ( -0.000 0.000 -1.538) 1.538 15.205 ( -0.000 0.000 -0.317) 0.317 15.205 ( -0.000 0.000 -0.317) 0.317 ======================= Grid point 28 (17/60) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 8.867 8.867 -5.675) 13.765 0.612 ( 7.712 7.712 -16.052) 19.406 0.920 ( 14.308 14.308 -13.504) 24.327 1.291 ( -2.375 -2.375 -13.679) 14.086 1.410 ( 3.923 3.923 -8.618) 10.249 1.566 ( -6.549 -6.549 -2.526) 9.601 1.924 ( 2.326 2.326 1.097) 3.467 1.969 ( 8.289 8.289 -2.609) 12.010 2.169 ( -1.651 -1.651 0.676) 2.431 2.298 ( 2.686 2.686 2.749) 4.689 2.583 ( -1.204 -1.204 0.339) 1.736 2.615 ( -1.176 -1.176 0.877) 1.879 2.656 ( -2.659 -2.659 -4.323) 5.729 2.659 ( -1.921 -1.921 7.179) 7.676 2.751 ( -2.928 -2.928 0.942) 4.246 2.842 ( -1.574 -1.574 5.638) 6.062 2.932 ( -1.921 -1.921 0.231) 2.727 3.032 ( -1.043 -1.043 -4.078) 4.336 3.149 ( 3.560 3.560 -1.681) 5.308 3.178 ( -4.670 -4.670 -6.472) 9.247 3.658 ( 2.028 2.028 -0.170) 2.874 3.703 ( 1.838 1.838 0.291) 2.615 4.197 ( -0.685 -0.685 -0.008) 0.969 4.233 ( -3.119 -3.119 2.159) 4.911 5.082 ( -0.370 -0.370 -8.853) 8.868 6.391 ( -0.721 -0.721 -9.466) 9.521 6.395 ( 0.404 0.404 -7.330) 7.352 7.572 ( -7.027 -7.027 -16.486) 19.250 13.236 ( -4.061 -4.061 -1.116) 5.851 13.338 ( 0.423 0.423 -0.227) 0.640 14.023 ( 5.726 5.726 0.666) 8.125 14.219 ( 4.959 4.959 -0.227) 7.017 14.528 ( -0.135 -0.135 3.426) 3.432 15.163 ( -0.102 -0.102 0.092) 0.171 15.237 ( 0.651 0.651 -1.315) 1.605 15.985 ( 6.807 6.807 19.121) 21.407 ======================= Grid point 29 (18/60) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 8.133 8.133 -3.268) 11.957 0.866 ( 5.382 5.382 -20.406) 21.779 1.143 ( -3.973 -3.973 -14.612) 15.655 1.275 ( -6.795 -6.795 -2.479) 9.925 1.475 ( 9.392 9.392 -1.095) 13.328 1.619 ( 4.808 4.808 -5.105) 8.502 2.021 ( -2.412 -2.412 1.859) 3.885 2.029 ( 2.002 2.002 0.265) 2.844 2.294 ( 0.581 0.581 -4.625) 4.698 2.351 ( -1.769 -1.769 -6.872) 7.313 2.391 ( 1.477 1.477 1.439) 2.536 2.556 ( -1.572 -1.572 3.103) 3.817 2.596 ( -0.360 -0.360 0.502) 0.715 2.634 ( 0.468 0.468 6.986) 7.017 2.725 ( -2.116 -2.116 3.922) 4.933 2.820 ( 1.846 1.846 0.456) 2.651 2.837 ( -3.538 -3.538 1.779) 5.311 2.968 ( -1.155 -1.155 -5.815) 6.040 3.059 ( -1.120 -1.120 -4.537) 4.805 3.245 ( 1.198 1.198 0.302) 1.721 3.724 ( 0.946 0.946 -0.018) 1.337 3.748 ( 0.416 0.416 -0.058) 0.591 4.083 ( -2.698 -2.698 -0.348) 3.831 4.165 ( -0.645 -0.645 -0.115) 0.919 5.071 ( -0.155 -0.155 -9.670) 9.672 6.352 ( -0.736 -0.736 -9.893) 9.948 6.410 ( 0.223 0.223 -6.748) 6.755 7.474 ( -0.377 -0.377 -7.270) 7.289 13.108 ( -1.812 -1.812 -1.583) 3.012 13.393 ( 1.541 1.541 0.488) 2.233 14.099 ( -0.981 -0.981 -0.394) 1.442 14.381 ( 2.352 2.352 -0.092) 3.328 14.646 ( 4.007 4.007 5.346) 7.790 15.185 ( 1.082 1.082 0.717) 1.690 15.235 ( -0.709 -0.709 -0.971) 1.396 16.016 ( -1.477 -1.477 6.451) 6.781 ======================= Grid point 32 (19/60) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 -1.008 -8.855) 8.913 0.818 ( -0.000 -14.717 -7.782) 16.648 1.680 ( 0.000 7.607 -4.157) 8.669 1.711 ( -0.000 -3.578 -18.457) 18.801 1.779 ( 0.000 3.604 -7.459) 8.284 1.865 ( -0.000 -1.236 0.303) 1.273 1.978 ( -0.000 -3.351 -4.569) 5.666 2.032 ( -0.000 -6.523 -9.811) 11.781 2.216 ( -0.000 -0.871 -2.113) 2.286 2.229 ( -0.000 -0.496 -4.003) 4.033 2.451 ( 0.000 6.498 5.153) 8.293 2.513 ( -0.000 -1.218 2.529) 2.807 2.560 ( -0.000 -2.956 3.625) 4.677 2.604 ( -0.000 0.045 6.177) 6.177 2.609 ( -0.000 -0.209 1.152) 1.170 2.898 ( 0.000 6.837 2.083) 7.147 2.899 ( 0.000 4.197 2.121) 4.702 3.127 ( -0.000 -2.226 -1.465) 2.665 3.137 ( -0.000 -2.375 1.395) 2.755 3.363 ( 0.000 4.833 -1.113) 4.960 3.639 ( 0.000 0.043 -0.822) 0.823 3.720 ( -0.000 -4.886 -0.805) 4.951 4.182 ( 0.000 2.432 0.066) 2.433 4.223 ( -0.000 -0.837 0.679) 1.078 5.591 ( 0.000 0.001 -13.281) 13.281 6.794 ( 0.000 -0.003 -10.098) 10.098 6.811 ( -0.000 -1.292 -9.842) 9.926 8.102 ( 0.000 9.824 -2.696) 10.187 13.296 ( 0.000 6.878 -1.303) 7.000 13.432 ( -0.000 -3.639 -1.707) 4.020 13.878 ( -0.000 -3.710 1.105) 3.871 14.191 ( -0.000 -7.261 -0.450) 7.275 14.443 ( 0.000 5.761 2.012) 6.103 15.213 ( 0.000 2.285 -1.275) 2.617 15.285 ( -0.000 -0.791 -2.760) 2.871 15.443 ( -0.000 -13.293 1.722) 13.404 ======================= Grid point 34 (20/60) ======================= q-point: (-0.27 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 5.528 11.007 -5.505) 13.491 1.148 ( 11.317 5.046 -3.480) 12.870 1.545 ( -4.900 -2.888 -3.665) 6.767 1.724 ( -1.271 0.740 -7.210) 7.359 1.789 ( 4.023 -2.458 -9.320) 10.444 1.879 ( 2.557 -6.631 -10.201) 12.432 1.948 ( 1.802 5.241 -2.663) 6.148 2.100 ( -1.863 -6.926 -1.057) 7.250 2.260 ( 0.646 5.275 -1.892) 5.641 2.327 ( -2.724 0.222 4.927) 5.634 2.385 ( 4.434 5.989 -4.414) 8.660 2.508 ( -0.950 -0.669 3.078) 3.290 2.553 ( 0.321 -2.634 3.404) 4.316 2.611 ( 1.155 0.049 1.802) 2.141 2.683 ( -2.252 0.071 0.210) 2.263 2.722 ( -1.666 0.171 -0.730) 1.827 2.801 ( -3.449 -1.648 2.700) 4.680 3.138 ( -0.698 -0.929 -2.053) 2.359 3.180 ( -0.488 0.980 0.856) 1.390 3.248 ( -1.884 -2.087 -0.869) 2.943 3.679 ( 0.106 3.125 -0.428) 3.155 3.788 ( 2.434 -1.487 -0.566) 2.908 4.134 ( -2.376 -0.006 -0.455) 2.419 4.197 ( -0.392 -2.293 0.208) 2.336 5.599 ( 0.206 0.676 -13.635) 13.654 6.792 ( -0.022 -0.236 -9.987) 9.990 6.825 ( -0.217 -0.254 -9.913) 9.919 7.884 ( -5.040 -2.975 -7.618) 9.606 13.214 ( -2.705 1.388 -1.617) 3.443 13.409 ( 3.230 -6.538 -0.348) 7.301 14.061 ( 1.304 9.020 -0.176) 9.115 14.310 ( -1.779 0.035 1.949) 2.639 14.365 ( 2.971 1.336 1.856) 3.749 15.154 ( 0.523 -1.504 0.485) 1.665 15.337 ( 0.026 1.379 -3.163) 3.451 15.673 ( 6.655 -0.121 7.950) 10.368 ======================= Grid point 35 (21/60) ======================= q-point: (-0.27 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.790 0.790 -5.501) 5.614 1.356 ( -4.629 4.629 1.462) 6.707 1.410 ( 1.810 -1.810 -4.447) 5.131 1.681 ( 1.909 -1.909 -10.198) 10.549 1.810 ( 0.992 -0.992 -10.247) 10.342 1.863 ( -0.702 0.702 -5.062) 5.158 1.980 ( 8.377 -8.377 -0.331) 11.851 2.031 ( -3.955 3.955 -1.792) 5.873 2.318 ( -0.183 0.183 2.714) 2.726 2.345 ( -0.841 0.841 4.602) 4.753 2.393 ( -0.233 0.233 0.562) 0.652 2.522 ( 1.583 -1.583 -0.200) 2.248 2.573 ( -0.361 0.361 -4.430) 4.459 2.591 ( 1.421 -1.421 -0.051) 2.010 2.661 ( 0.730 -0.730 1.588) 1.894 2.690 ( -1.091 1.091 2.108) 2.613 2.781 ( -3.353 3.353 0.708) 4.794 3.107 ( -1.449 1.449 -2.391) 3.149 3.155 ( -0.924 0.924 -1.796) 2.220 3.236 ( 1.906 -1.906 1.021) 2.882 3.728 ( -0.636 0.636 -0.005) 0.899 3.779 ( -0.006 0.006 -0.842) 0.842 4.103 ( 0.573 -0.573 -1.506) 1.711 4.163 ( 0.134 -0.134 0.117) 0.223 5.613 ( -0.470 0.470 -13.968) 13.984 6.788 ( 0.247 -0.247 -9.883) 9.889 6.811 ( -0.091 0.091 -10.233) 10.233 7.811 ( 0.233 -0.233 -8.261) 8.267 13.210 ( 1.536 -1.536 -3.058) 3.751 13.370 ( 0.953 -0.953 1.974) 2.391 14.137 ( 0.539 -0.539 -2.089) 2.224 14.357 ( -4.757 4.757 6.090) 9.074 14.388 ( -2.144 2.144 -0.119) 3.034 15.158 ( 1.767 -1.767 1.803) 3.081 15.346 ( 1.960 -1.960 -3.122) 4.175 15.720 ( 1.292 -1.292 8.624) 8.815 ======================= Grid point 38 (22/60) ======================= q-point: ( 0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 4.610 -2.285) 5.145 1.238 ( -0.000 -4.298 -1.318) 4.495 1.595 ( 0.000 3.312 0.738) 3.393 1.815 ( 0.000 1.481 3.130) 3.462 1.884 ( -0.000 -1.660 0.934) 1.905 1.974 ( -0.000 -4.229 5.178) 6.685 2.094 ( 0.000 2.144 -2.528) 3.315 2.250 ( 0.000 7.729 -3.327) 8.414 2.254 ( -0.000 -1.970 4.948) 5.326 2.331 ( 0.000 1.784 -2.167) 2.807 2.368 ( -0.000 -1.097 6.323) 6.417 2.481 ( 0.000 0.849 -2.209) 2.367 2.536 ( 0.000 1.028 -4.489) 4.606 2.547 ( -0.000 -2.863 -0.229) 2.872 2.659 ( -0.000 -1.114 -1.492) 1.862 2.711 ( -0.000 -1.527 3.060) 3.420 2.733 ( 0.000 0.735 1.202) 1.408 3.111 ( -0.000 -3.193 1.030) 3.355 3.175 ( -0.000 -1.171 0.777) 1.406 3.284 ( 0.000 3.481 -0.171) 3.485 3.651 ( 0.000 0.310 0.009) 0.311 3.811 ( -0.000 -2.548 0.100) 2.550 4.128 ( 0.000 1.021 0.602) 1.185 4.210 ( -0.000 -0.760 0.478) 0.898 5.782 ( -0.000 -0.004 5.319) 5.319 6.934 ( -0.000 0.068 3.889) 3.890 6.959 ( -0.000 -0.630 4.035) 4.084 7.972 ( 0.000 0.614 4.459) 4.501 13.214 ( 0.000 3.617 -0.080) 3.618 13.560 ( -0.000 -1.604 -0.643) 1.728 13.903 ( -0.000 -1.533 0.156) 1.540 14.285 ( 0.000 2.304 0.298) 2.323 14.336 ( -0.000 -4.759 0.016) 4.759 15.207 ( 0.000 3.757 -1.503) 4.046 15.348 ( 0.000 0.480 0.082) 0.487 15.643 ( -0.000 -0.537 -5.139) 5.167 ======================= Grid point 39 (23/60) ======================= q-point: (-0.48 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 3.363 -3.363 -2.977) 5.611 1.055 ( 4.083 -4.083 -6.351) 8.584 1.651 ( -5.719 5.719 2.200) 8.382 1.826 ( 0.452 -0.452 1.192) 1.353 1.904 ( 1.555 -1.555 2.826) 3.581 1.934 ( 1.801 -1.801 5.304) 5.884 2.029 ( -5.271 5.271 -2.834) 7.975 2.285 ( 1.658 -1.658 4.173) 4.786 2.288 ( -4.415 4.415 -3.192) 7.012 2.316 ( 0.452 -0.452 2.892) 2.962 2.423 ( -2.276 2.276 -3.519) 4.769 2.484 ( 4.677 -4.677 -2.575) 7.098 2.542 ( -0.887 0.887 -3.852) 4.052 2.571 ( 0.294 -0.294 -0.814) 0.914 2.586 ( 4.060 -4.060 -0.206) 5.746 2.684 ( 0.440 -0.440 5.264) 5.301 2.767 ( -3.154 3.154 2.548) 5.137 3.078 ( 0.478 -0.478 1.698) 1.828 3.148 ( 1.077 -1.077 0.945) 1.792 3.329 ( -2.677 2.677 0.448) 3.813 3.686 ( 1.044 -1.044 -0.341) 1.515 3.742 ( 2.361 -2.361 0.444) 3.368 4.163 ( -0.796 0.796 1.317) 1.733 4.177 ( -0.364 0.364 0.560) 0.760 5.785 ( 0.351 -0.351 5.300) 5.323 6.940 ( 0.021 -0.021 4.300) 4.300 6.941 ( 0.152 -0.152 3.656) 3.663 7.985 ( -1.880 1.880 6.166) 6.715 13.347 ( -3.190 3.190 0.564) 4.546 13.401 ( -2.433 2.433 -2.299) 4.138 13.964 ( 8.172 -8.172 0.208) 11.559 14.246 ( 4.117 -4.117 -0.233) 5.827 14.320 ( -3.903 3.903 1.444) 5.705 15.237 ( -3.630 3.630 -2.682) 5.792 15.398 ( 1.796 -1.796 0.248) 2.553 15.598 ( -0.018 0.018 -8.182) 8.182 ======================= Grid point 41 (24/60) ======================= q-point: ( 0.52 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -1.171 13.176 3.765) 13.753 1.202 ( -9.035 1.543 2.329) 9.457 1.586 ( 3.208 -1.524 0.443) 3.579 1.813 ( 2.191 -0.833 2.943) 3.763 1.877 ( -0.818 -3.400 1.369) 3.755 1.984 ( -1.535 -1.462 1.309) 2.491 2.030 ( -3.062 2.226 2.821) 4.721 2.136 ( 3.184 -6.168 2.014) 7.228 2.266 ( 2.686 -1.202 -0.745) 3.036 2.332 ( 0.473 2.477 4.990) 5.591 2.432 ( -0.566 0.957 -2.241) 2.502 2.476 ( 0.079 -0.192 0.088) 0.226 2.493 ( -2.513 1.599 -0.266) 2.991 2.589 ( -2.110 1.092 -0.357) 2.402 2.671 ( -0.225 2.943 -0.682) 3.030 2.724 ( 1.621 -1.882 -0.805) 2.611 2.752 ( 2.523 -1.630 -2.285) 3.774 3.148 ( -1.588 1.060 -1.556) 2.463 3.167 ( -0.271 -0.652 0.582) 0.915 3.260 ( 3.218 -1.905 0.363) 3.758 3.685 ( 0.055 2.898 0.229) 2.908 3.798 ( -2.040 -0.974 0.310) 2.282 4.139 ( 1.674 0.381 0.055) 1.718 4.192 ( -0.062 -2.267 -0.302) 2.288 5.790 ( -0.286 0.826 5.465) 5.534 6.934 ( 0.053 -0.062 4.188) 4.188 6.956 ( -0.080 -0.485 3.394) 3.430 7.977 ( 2.930 -2.222 1.854) 4.118 13.238 ( 3.126 2.661 0.779) 4.179 13.418 ( -2.462 -8.145 0.521) 8.525 14.066 ( -2.194 10.710 0.279) 10.936 14.269 ( 3.240 -2.387 -1.815) 4.414 14.351 ( -4.279 1.284 -0.199) 4.472 15.152 ( 1.020 -2.086 0.399) 2.356 15.399 ( 1.479 4.062 2.430) 4.959 15.565 ( -4.592 -2.873 -2.524) 5.976 ======================= Grid point 43 (25/60) ======================= q-point: ( 0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 11.094 4.170) 11.852 0.981 ( 0.000 12.043 8.579) 14.786 1.447 ( 0.000 7.392 17.938) 19.402 1.494 ( -0.000 -1.363 5.925) 6.080 1.591 ( 0.000 3.546 10.195) 10.794 1.816 ( -0.000 -1.135 5.802) 5.912 1.949 ( 0.000 2.466 5.428) 5.962 1.961 ( 0.000 4.263 5.682) 7.103 2.208 ( -0.000 -0.526 -1.954) 2.024 2.273 ( 0.000 5.060 -0.244) 5.066 2.428 ( -0.000 -5.940 -4.978) 7.750 2.557 ( -0.000 -1.339 -1.840) 2.275 2.632 ( -0.000 -3.693 1.837) 4.125 2.654 ( 0.000 0.261 -1.904) 1.922 2.666 ( 0.000 1.563 -2.255) 2.744 2.757 ( -0.000 -6.789 -2.528) 7.244 2.861 ( -0.000 -3.114 -2.243) 3.838 3.117 ( 0.000 0.311 2.501) 2.520 3.140 ( -0.000 -4.129 3.407) 5.353 3.249 ( 0.000 1.120 1.139) 1.597 3.631 ( 0.000 0.604 0.378) 0.713 3.810 ( 0.000 3.057 -0.429) 3.087 4.121 ( -0.000 -2.659 0.491) 2.703 4.237 ( -0.000 -1.642 -0.825) 1.837 5.308 ( -0.000 -0.447 14.932) 14.939 6.580 ( -0.000 0.121 11.511) 11.512 6.609 ( -0.000 -0.361 12.191) 12.196 7.734 ( -0.000 -7.686 11.765) 14.053 13.176 ( -0.000 -2.119 0.892) 2.299 13.493 ( 0.000 4.731 1.200) 4.881 13.927 ( 0.000 0.143 -0.481) 0.502 14.340 ( 0.000 5.074 -0.114) 5.075 14.390 ( -0.000 -4.586 -3.225) 5.606 15.184 ( 0.000 1.606 -0.389) 1.653 15.278 ( 0.000 3.408 1.001) 3.552 15.861 ( 0.000 9.063 -11.650) 14.761 ======================= Grid point 44 (26/60) ======================= q-point: ( 0.31 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 5.181 10.969 1.628) 12.239 1.217 ( 5.792 5.773 6.459) 10.421 1.383 ( -6.511 -0.226 8.610) 10.797 1.532 ( -1.721 0.126 9.222) 9.382 1.662 ( -9.581 1.308 11.209) 14.803 1.725 ( 0.774 1.700 7.191) 7.430 1.906 ( 4.726 -2.559 0.836) 5.438 2.162 ( -2.912 5.047 0.434) 5.843 2.231 ( 5.650 -0.484 1.669) 5.911 2.318 ( 0.722 -3.804 3.756) 5.394 2.449 ( 2.161 4.662 -2.088) 5.546 2.524 ( -1.244 0.248 -0.198) 1.283 2.570 ( -0.510 1.535 -0.730) 1.774 2.620 ( -2.013 -1.570 -2.604) 3.647 2.677 ( 1.706 -0.155 -1.856) 2.526 2.698 ( 2.669 -2.971 -0.314) 4.007 2.781 ( -1.998 -3.826 -3.296) 5.431 3.041 ( -0.595 -2.772 3.260) 4.321 3.098 ( -0.002 -2.022 3.155) 3.748 3.283 ( -1.079 2.323 -0.424) 2.596 3.684 ( 3.019 0.926 0.098) 3.159 3.790 ( -1.729 -2.050 0.029) 2.682 4.093 ( -0.376 0.023 0.970) 1.041 4.173 ( -1.270 -1.610 0.388) 2.087 5.303 ( 0.613 -0.655 15.846) 15.871 6.582 ( -0.089 0.042 11.757) 11.757 6.589 ( -0.467 -0.408 11.970) 11.986 7.644 ( -0.713 -0.916 9.902) 9.970 13.198 ( -1.104 3.951 1.437) 4.346 13.457 ( -5.680 1.290 -0.613) 5.856 14.049 ( 7.760 -1.359 0.812) 7.920 14.313 ( 2.040 -1.931 -1.424) 3.149 14.378 ( 3.088 -5.658 -2.364) 6.866 15.244 ( -2.596 5.364 -2.026) 6.294 15.363 ( -1.121 4.919 -0.265) 5.052 15.920 ( -2.151 0.983 -8.583) 8.903 ======================= Grid point 47 (27/60) ======================= q-point: ( 0.31 -0.09 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -6.940 6.940 8.627) 13.068 0.788 ( -12.438 12.438 5.836) 18.532 1.326 ( -4.832 4.832 23.796) 24.758 1.567 ( 0.576 -0.576 6.246) 6.298 1.585 ( 1.620 -1.620 15.455) 15.624 1.650 ( 4.775 -4.775 6.409) 9.310 1.904 ( -2.265 2.265 -0.930) 3.335 2.062 ( -6.788 6.788 6.864) 11.801 2.160 ( 0.207 -0.207 0.124) 0.318 2.252 ( -2.545 2.545 -1.658) 3.963 2.522 ( 3.395 -3.395 -6.203) 7.845 2.560 ( -0.391 0.391 -1.886) 1.965 2.611 ( 1.022 -1.022 -0.908) 1.707 2.670 ( -3.023 3.023 -2.336) 4.871 2.721 ( 1.633 -1.633 -6.753) 7.137 2.790 ( 7.387 -7.387 3.573) 11.041 2.910 ( 2.462 -2.462 -1.771) 3.907 3.096 ( 0.042 -0.042 2.703) 2.704 3.174 ( -2.211 2.211 0.358) 3.147 3.277 ( 4.333 -4.333 3.703) 7.160 3.664 ( -1.807 1.807 0.373) 2.582 3.706 ( -2.021 2.021 0.701) 2.943 4.197 ( 0.654 -0.654 -0.024) 0.925 4.202 ( 1.894 -1.894 -1.038) 2.872 5.315 ( 0.019 -0.019 14.559) 14.559 6.581 ( -0.110 0.110 11.301) 11.302 6.604 ( -0.348 0.348 11.991) 12.001 7.857 ( 9.855 -9.855 11.870) 18.306 13.266 ( 3.665 -3.665 1.964) 5.543 13.344 ( 0.038 -0.038 0.363) 0.367 14.006 ( -6.224 6.224 -1.005) 8.860 14.225 ( -4.819 4.819 0.383) 6.825 14.457 ( 1.864 -1.864 -3.547) 4.420 15.162 ( 0.858 -0.858 0.112) 1.218 15.276 ( -0.668 0.668 2.866) 3.018 15.676 ( -10.572 10.572 -12.199) 19.296 ======================= Grid point 48 (28/60) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 13.021 -0.000) 13.021 0.236 ( 0.000 11.938 -0.000) 11.938 0.610 ( 0.000 29.466 -0.000) 29.466 1.213 ( 0.000 1.318 -0.000) 1.318 1.217 ( 0.000 1.654 -0.000) 1.654 1.668 ( 0.000 0.350 -0.000) 0.350 1.810 ( 0.000 2.421 -0.000) 2.421 1.890 ( 0.000 0.061 -0.000) 0.061 2.216 ( 0.000 1.292 -0.000) 1.292 2.292 ( -0.000 -0.024 0.000) 0.024 2.571 ( 0.000 5.487 -0.000) 5.487 2.632 ( -0.000 -1.416 0.000) 1.416 2.657 ( -0.000 -13.039 0.000) 13.039 2.826 ( -0.000 -3.137 0.000) 3.137 2.846 ( 0.000 0.722 -0.000) 0.722 2.901 ( -0.000 -2.161 0.000) 2.161 2.908 ( 0.000 0.315 -0.000) 0.315 3.035 ( 0.000 1.099 -0.000) 1.099 3.042 ( -0.000 -11.603 0.000) 11.603 3.079 ( 0.000 7.780 -0.000) 7.780 3.613 ( 0.000 0.602 -0.000) 0.602 3.738 ( 0.000 6.193 -0.000) 6.193 4.179 ( -0.000 -3.033 0.000) 3.033 4.348 ( -0.000 -2.835 0.000) 2.835 5.001 ( -0.000 -0.809 0.000) 0.809 6.303 ( -0.000 -0.508 0.000) 0.508 6.311 ( 0.000 0.120 -0.000) 0.120 7.362 ( 0.000 0.967 -0.000) 0.967 13.248 ( -0.000 -6.467 0.000) 6.467 13.380 ( 0.000 3.371 -0.000) 3.371 13.914 ( 0.000 2.669 -0.000) 2.669 14.176 ( 0.000 8.709 -0.000) 8.709 14.560 ( -0.000 -2.619 0.000) 2.619 15.187 ( 0.000 2.234 -0.000) 2.234 15.187 ( -0.000 -1.096 0.000) 1.096 16.285 ( -0.000 -1.582 0.000) 1.582 ======================= Grid point 49 (29/60) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 3.693 10.852 -0.000) 11.463 0.628 ( 7.092 14.438 -0.000) 16.086 1.102 ( -6.918 -1.200 -0.000) 7.021 1.234 ( 9.209 18.010 -0.000) 20.228 1.421 ( 8.023 5.241 0.000) 9.583 1.461 ( -12.895 -1.421 -0.000) 12.973 1.934 ( 5.728 -1.917 0.000) 6.040 2.081 ( 7.829 4.541 0.000) 9.051 2.187 ( -2.528 2.178 -0.000) 3.337 2.337 ( -3.618 -13.392 0.000) 13.872 2.366 ( 3.065 2.887 0.000) 4.211 2.589 ( -0.408 -1.804 0.000) 1.849 2.650 ( -3.418 0.453 -0.000) 3.447 2.755 ( 3.548 -0.549 0.000) 3.590 2.788 ( -0.354 -6.957 0.000) 6.966 2.805 ( -3.203 1.468 -0.000) 3.523 2.871 ( -1.442 -2.128 0.000) 2.570 2.968 ( 2.594 0.096 0.000) 2.596 2.999 ( -4.524 -3.794 -0.000) 5.904 3.220 ( 1.085 4.111 -0.000) 4.251 3.666 ( 3.404 0.467 0.000) 3.436 3.787 ( -3.305 2.999 -0.000) 4.463 4.121 ( 0.100 -4.182 0.000) 4.183 4.211 ( -4.424 -2.055 -0.000) 4.878 4.977 ( 0.121 -1.399 0.000) 1.404 6.272 ( -1.435 -0.289 -0.000) 1.464 6.331 ( 0.868 0.291 0.000) 0.915 7.391 ( 0.391 1.085 -0.000) 1.153 13.144 ( -1.903 -2.105 0.000) 2.837 13.399 ( -2.944 4.154 -0.000) 5.092 14.058 ( 6.581 -0.891 0.000) 6.641 14.331 ( 0.553 3.364 -0.000) 3.409 14.558 ( 7.027 -1.935 0.000) 7.288 15.188 ( -0.313 2.750 -0.000) 2.768 15.260 ( -1.117 4.013 -0.000) 4.166 16.172 ( -5.206 -2.757 -0.000) 5.891 ======================= Grid point 50 (30/60) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -3.609 3.609 -0.000) 5.104 0.949 ( -5.869 5.869 -0.000) 8.300 0.960 ( -2.494 2.494 -0.000) 3.526 1.221 ( -5.410 5.410 -0.000) 7.651 1.528 ( 4.085 -4.085 0.000) 5.777 1.619 ( 0.928 -0.928 0.000) 1.312 2.005 ( 4.037 -4.037 0.000) 5.709 2.100 ( -7.175 7.175 -0.000) 10.146 2.103 ( 4.934 -4.934 0.000) 6.978 2.292 ( 3.963 -3.963 0.000) 5.604 2.452 ( -3.182 3.182 -0.000) 4.500 2.564 ( 0.725 -0.725 0.000) 1.026 2.597 ( 0.177 -0.177 0.000) 0.250 2.775 ( -2.921 2.921 -0.000) 4.131 2.779 ( 1.898 -1.898 0.000) 2.684 2.789 ( -2.077 2.077 -0.000) 2.937 2.805 ( 3.482 -3.482 0.000) 4.925 2.848 ( 0.647 -0.647 0.000) 0.914 2.996 ( 0.951 -0.951 0.000) 1.345 3.273 ( -1.015 1.015 -0.000) 1.435 3.728 ( 0.467 -0.467 0.000) 0.660 3.759 ( -0.504 0.504 -0.000) 0.712 4.055 ( -0.559 0.559 -0.000) 0.790 4.155 ( 0.242 -0.242 0.000) 0.342 4.962 ( 0.970 -0.970 0.000) 1.372 6.253 ( -0.769 0.769 -0.000) 1.088 6.344 ( 0.212 -0.212 0.000) 0.299 7.407 ( -0.276 0.276 -0.000) 0.391 13.099 ( -2.552 2.552 -0.000) 3.608 13.428 ( -1.080 1.080 -0.000) 1.527 14.078 ( 0.423 -0.423 0.000) 0.599 14.383 ( 2.096 -2.096 0.000) 2.964 14.639 ( 8.957 -8.957 0.000) 12.667 15.238 ( -2.413 2.413 -0.000) 3.413 15.288 ( -6.112 6.112 -0.000) 8.643 16.064 ( -1.186 1.186 -0.000) 1.677 ======================= Grid point 54 (31/60) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -0.000 0.000 -11.368) 11.368 0.431 ( -0.000 0.000 -11.368) 11.368 1.222 ( -0.000 0.000 -27.549) 27.549 1.612 ( -0.000 0.000 -14.348) 14.348 1.612 ( -0.000 0.000 -14.348) 14.348 1.776 ( -0.000 0.000 -5.465) 5.465 1.831 ( -0.000 0.000 -3.850) 3.850 1.869 ( 0.000 -0.000 0.986) 0.986 2.191 ( 0.000 -0.000 0.261) 0.261 2.191 ( 0.000 -0.000 0.261) 0.261 2.491 ( 0.000 -0.000 0.614) 0.614 2.630 ( 0.000 -0.000 0.823) 0.823 2.657 ( 0.000 -0.000 6.183) 6.183 2.657 ( 0.000 -0.000 6.183) 6.183 2.739 ( 0.000 -0.000 7.685) 7.685 2.988 ( 0.000 -0.000 1.535) 1.535 3.037 ( -0.000 0.000 -1.306) 1.306 3.049 ( -0.000 0.000 -3.040) 3.040 3.049 ( -0.000 0.000 -3.040) 3.040 3.401 ( -0.000 0.000 -1.315) 1.315 3.618 ( -0.000 0.000 -0.852) 0.852 3.645 ( -0.000 0.000 -0.690) 0.690 4.211 ( 0.000 -0.000 0.031) 0.031 4.211 ( 0.000 -0.000 0.031) 0.031 5.317 ( -0.000 0.000 -14.222) 14.222 6.577 ( -0.000 0.000 -11.604) 11.604 6.577 ( -0.000 0.000 -11.604) 11.604 8.230 ( -0.000 0.000 -0.378) 0.378 13.365 ( -0.000 0.000 -1.262) 1.262 13.365 ( -0.000 0.000 -1.262) 1.262 13.837 ( 0.000 -0.000 1.139) 1.139 14.100 ( -0.000 0.000 -0.722) 0.722 14.556 ( 0.000 -0.000 1.517) 1.517 15.216 ( -0.000 0.000 -0.837) 0.837 15.216 ( -0.000 0.000 -0.837) 0.837 15.227 ( -0.000 0.000 -3.279) 3.279 ======================= Grid point 56 (32/60) ======================= q-point: (-0.11 -0.11 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 7.385 7.385 -6.156) 12.123 1.217 ( 8.154 8.154 -12.447) 16.968 1.347 ( -6.364 -6.364 -4.827) 10.213 1.471 ( -4.075 -4.075 -17.397) 18.327 1.543 ( 4.395 4.395 -8.515) 10.543 1.721 ( 3.883 3.883 -4.824) 7.310 1.982 ( -3.678 -3.678 1.983) 5.566 2.026 ( 2.616 2.616 -0.166) 3.704 2.357 ( 2.168 2.168 2.005) 3.664 2.389 ( 4.138 4.138 -5.341) 7.923 2.445 ( -0.474 -0.474 7.009) 7.041 2.503 ( -4.081 -4.081 -7.458) 9.430 2.535 ( -3.335 -3.335 4.567) 6.566 2.580 ( -0.053 -0.053 1.183) 1.186 2.659 ( 0.613 0.613 2.529) 2.673 2.797 ( -3.314 -3.314 2.362) 5.248 2.808 ( 2.173 2.173 0.800) 3.176 3.064 ( -0.666 -0.666 -4.103) 4.210 3.140 ( -2.086 -2.086 -3.594) 4.650 3.233 ( 0.737 0.737 1.075) 1.497 3.724 ( 0.910 0.910 -0.061) 1.288 3.755 ( 0.449 0.449 -0.746) 0.980 4.094 ( -2.152 -2.152 -0.829) 3.154 4.168 ( -0.583 -0.583 -0.091) 0.830 5.320 ( 0.203 0.203 -15.435) 15.438 6.583 ( -0.011 -0.011 -10.671) 10.671 6.585 ( -0.697 -0.697 -13.283) 13.319 7.648 ( -1.707 -1.707 -10.127) 10.411 13.150 ( -1.640 -1.640 -2.750) 3.597 13.379 ( 1.129 1.129 1.008) 1.888 14.111 ( -0.640 -0.640 -0.898) 1.275 14.384 ( 2.303 2.303 -0.157) 3.260 14.517 ( 3.313 3.313 7.445) 8.796 15.164 ( 0.721 0.721 1.381) 1.717 15.269 ( -0.770 -0.770 -2.542) 2.766 15.862 ( 0.787 0.787 8.990) 9.059 ======================= Grid point 59 (33/60) ======================= q-point: (-0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 1.679 -7.629) 7.811 0.960 ( -0.000 -11.709 -6.990) 13.637 1.725 ( 0.000 8.788 -0.865) 8.831 1.856 ( -0.000 -2.004 0.623) 2.099 1.869 ( 0.000 2.249 -1.563) 2.739 1.945 ( -0.000 -2.021 -4.937) 5.335 2.055 ( 0.000 1.021 -4.827) 4.934 2.168 ( -0.000 -7.968 -4.375) 9.090 2.293 ( 0.000 1.558 -4.763) 5.011 2.338 ( 0.000 1.522 -5.716) 5.916 2.380 ( 0.000 2.580 2.057) 3.300 2.449 ( -0.000 -0.998 2.946) 3.110 2.511 ( -0.000 -0.091 2.303) 2.304 2.522 ( -0.000 -3.541 0.756) 3.621 2.591 ( -0.000 -1.007 0.774) 1.270 2.814 ( 0.000 2.553 6.386) 6.878 2.853 ( 0.000 4.399 2.604) 5.112 3.108 ( -0.000 -0.393 1.434) 1.487 3.143 ( -0.000 -2.286 -0.257) 2.300 3.369 ( 0.000 3.882 0.295) 3.893 3.652 ( 0.000 0.188 -0.530) 0.562 3.731 ( -0.000 -4.505 -0.176) 4.509 4.177 ( 0.000 2.101 0.534) 2.168 4.209 ( -0.000 -0.684 0.771) 1.031 5.778 ( 0.000 -0.098 -5.434) 5.435 6.934 ( 0.000 0.043 -4.011) 4.012 6.946 ( -0.000 -0.952 -3.779) 3.897 8.102 ( 0.000 5.108 2.592) 5.727 13.320 ( 0.000 7.434 -1.207) 7.531 13.467 ( -0.000 -3.530 -1.864) 3.991 13.856 ( -0.000 -4.530 1.168) 4.678 14.200 ( -0.000 -6.581 -0.432) 6.595 14.405 ( 0.000 5.584 2.043) 5.946 15.245 ( 0.000 3.093 -2.180) 3.784 15.322 ( -0.000 -1.961 -1.241) 2.321 15.478 ( -0.000 -5.565 -4.915) 7.425 ======================= Grid point 62 (34/60) ======================= q-point: (-0.32 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -3.469 3.469 -4.800) 6.864 1.283 ( -5.954 5.954 5.149) 9.869 1.502 ( 1.785 -1.785 -4.061) 4.782 1.805 ( 1.195 -1.195 -3.042) 3.481 1.823 ( 4.678 -4.678 3.514) 7.491 1.956 ( -0.899 0.899 -4.456) 4.634 2.058 ( 4.385 -4.385 -1.175) 6.312 2.077 ( -3.638 3.638 -2.499) 5.719 2.260 ( 1.611 -1.611 2.679) 3.517 2.323 ( -0.431 0.431 -4.088) 4.134 2.401 ( -0.340 0.340 -0.516) 0.705 2.470 ( 2.298 -2.298 5.012) 5.973 2.595 ( -0.916 0.916 0.105) 1.299 2.617 ( -1.928 1.928 0.574) 2.786 2.657 ( 2.090 -2.090 -1.397) 3.269 2.666 ( 0.644 -0.644 -0.143) 0.922 2.770 ( -3.089 3.089 0.369) 4.384 3.143 ( -1.492 1.492 -1.565) 2.627 3.173 ( -0.508 0.508 -0.040) 0.719 3.223 ( 2.097 -2.097 0.370) 2.988 3.728 ( -0.716 0.716 0.017) 1.013 3.792 ( -0.241 0.241 -0.361) 0.497 4.132 ( 0.551 -0.551 -1.432) 1.630 4.155 ( 0.487 -0.487 0.698) 0.981 5.807 ( -0.531 0.531 -5.479) 5.530 6.932 ( 0.301 -0.301 -4.585) 4.605 6.944 ( 0.004 -0.004 -3.229) 3.229 7.927 ( 0.740 -0.740 -3.460) 3.615 13.267 ( 0.871 -0.871 -2.869) 3.123 13.326 ( 1.014 -1.014 2.622) 2.988 14.182 ( 1.533 -1.533 -2.367) 3.210 14.260 ( -4.317 4.317 3.605) 7.090 14.389 ( -2.174 2.174 -0.046) 3.074 15.131 ( 1.236 -1.236 0.956) 1.992 15.424 ( 0.260 -0.260 -5.096) 5.109 15.563 ( 1.138 -1.138 7.661) 7.828 ======================= Grid point 65 (35/60) ======================= q-point: ( 0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 9.402 -1.134) 9.471 1.238 ( 0.000 0.959 1.461) 1.748 1.569 ( 0.000 3.078 2.066) 3.707 1.709 ( 0.000 1.382 8.226) 8.342 1.838 ( -0.000 -3.445 8.478) 9.152 1.857 ( -0.000 -1.588 1.991) 2.547 2.116 ( 0.000 2.739 2.020) 3.403 2.119 ( -0.000 -1.133 8.501) 8.577 2.252 ( 0.000 2.355 3.551) 4.261 2.313 ( 0.000 4.861 -2.807) 5.613 2.367 ( 0.000 4.495 -1.499) 4.738 2.515 ( 0.000 0.531 -1.272) 1.379 2.566 ( -0.000 -4.214 -1.654) 4.527 2.606 ( 0.000 0.278 -2.905) 2.919 2.645 ( -0.000 -3.829 3.508) 5.193 2.688 ( 0.000 2.355 -0.742) 2.469 2.736 ( -0.000 -4.372 -2.117) 4.858 3.091 ( -0.000 -4.124 1.307) 4.326 3.149 ( -0.000 -1.433 1.965) 2.432 3.289 ( 0.000 2.818 -0.372) 2.842 3.649 ( 0.000 0.575 0.176) 0.602 3.809 ( -0.000 -2.736 0.043) 2.736 4.112 ( 0.000 0.503 0.954) 1.078 4.200 ( -0.000 -1.589 0.529) 1.674 5.592 ( -0.000 -0.066 13.784) 13.785 6.796 ( -0.000 0.121 9.973) 9.973 6.818 ( -0.000 -0.819 10.216) 10.249 7.841 ( -0.000 -1.381 8.863) 8.970 13.211 ( 0.000 4.253 0.344) 4.267 13.567 ( 0.000 0.172 -0.090) 0.195 13.902 ( -0.000 -2.048 -0.107) 2.051 14.291 ( 0.000 0.288 -0.908) 0.952 14.336 ( -0.000 -4.737 -0.021) 4.737 15.241 ( 0.000 5.626 -2.000) 5.971 15.348 ( 0.000 2.496 -0.364) 2.522 15.776 ( 0.000 1.361 -8.341) 8.451 ======================= Grid point 66 (36/60) ======================= q-point: ( 0.47 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.124 0.124 -1.668) 1.678 1.160 ( 3.448 -3.448 -4.630) 6.724 1.590 ( -6.543 6.543 4.475) 10.279 1.755 ( -1.115 1.115 8.054) 8.207 1.818 ( 1.328 -1.328 4.754) 5.111 1.858 ( 2.920 -2.920 1.936) 4.561 1.958 ( -5.237 5.237 9.741) 12.237 2.226 ( 0.112 -0.112 2.050) 2.056 2.247 ( 2.667 -2.667 3.801) 5.355 2.366 ( -4.039 4.039 -3.247) 6.571 2.478 ( -3.447 3.447 -2.047) 5.287 2.517 ( 6.115 -6.115 -1.244) 8.736 2.559 ( -0.264 0.264 -0.248) 0.449 2.566 ( 2.197 -2.197 1.736) 3.558 2.635 ( -0.194 0.194 -2.859) 2.872 2.641 ( 1.542 -1.542 -1.167) 2.474 2.728 ( -2.516 2.516 1.081) 3.719 3.046 ( 0.413 -0.413 1.829) 1.920 3.118 ( 1.166 -1.166 2.149) 2.709 3.323 ( -2.030 2.030 0.139) 2.874 3.693 ( 0.831 -0.831 -0.328) 1.220 3.730 ( 2.718 -2.718 0.686) 3.904 4.136 ( -0.848 0.848 1.480) 1.905 4.163 ( 0.187 -0.187 0.813) 0.855 5.593 ( 0.342 -0.342 14.009) 14.018 6.798 ( -0.151 0.151 10.022) 10.024 6.805 ( 0.206 -0.206 10.100) 10.104 7.831 ( -0.668 0.668 9.528) 9.575 13.332 ( -4.484 4.484 0.977) 6.416 13.443 ( -2.385 2.385 -2.019) 3.931 13.962 ( 8.658 -8.658 0.072) 12.245 14.250 ( 3.908 -3.908 -0.113) 5.528 14.302 ( -2.506 2.506 0.351) 3.561 15.293 ( -4.349 4.349 -3.134) 6.903 15.410 ( -0.566 0.566 -1.367) 1.584 15.762 ( -0.151 0.151 -8.802) 8.804 ======================= Grid point 71 (37/60) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 15.322 2.616) 15.543 0.724 ( 0.000 9.385 17.960) 20.264 1.191 ( 0.000 17.761 6.828) 19.028 1.345 ( 0.000 1.121 8.397) 8.472 1.385 ( 0.000 4.025 10.491) 11.237 1.705 ( -0.000 -0.301 4.074) 4.085 1.887 ( 0.000 4.092 1.772) 4.460 1.900 ( 0.000 0.605 0.975) 1.148 2.253 ( -0.000 -0.820 -2.515) 2.645 2.279 ( 0.000 5.157 -0.287) 5.165 2.451 ( -0.000 -12.919 4.572) 13.705 2.584 ( -0.000 -1.979 -0.977) 2.207 2.638 ( -0.000 -1.495 -6.193) 6.371 2.665 ( 0.000 2.574 -0.237) 2.585 2.727 ( -0.000 -2.185 -2.797) 3.549 2.826 ( -0.000 -6.433 -3.418) 7.285 2.898 ( -0.000 -1.260 -1.580) 2.021 3.031 ( -0.000 -3.536 7.857) 8.616 3.068 ( -0.000 -0.197 2.353) 2.361 3.224 ( 0.000 3.970 1.341) 4.190 3.627 ( 0.000 0.788 0.073) 0.792 3.824 ( 0.000 2.822 -0.835) 2.943 4.113 ( -0.000 -2.992 0.290) 3.006 4.257 ( -0.000 -3.219 -1.190) 3.432 5.067 ( -0.000 -1.322 9.341) 9.434 6.390 ( -0.000 0.174 7.562) 7.564 6.394 ( -0.000 -0.608 9.329) 9.349 7.504 ( -0.000 -3.200 10.879) 11.340 13.161 ( -0.000 -1.922 0.557) 2.001 13.474 ( 0.000 4.909 0.683) 4.956 13.934 ( 0.000 -0.010 -0.291) 0.292 14.342 ( 0.000 5.169 -0.089) 5.169 14.450 ( -0.000 -4.965 -2.687) 5.646 15.191 ( 0.000 2.644 -0.339) 2.666 15.266 ( 0.000 4.858 0.285) 4.867 16.102 ( 0.000 3.137 -12.102) 12.502 ======================= Grid point 72 (38/60) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 1.866 11.906 6.955) 13.914 0.982 ( 3.436 12.363 10.087) 16.322 1.208 ( -6.465 0.983 9.603) 11.618 1.418 ( -2.379 -2.278 2.653) 4.229 1.522 ( -9.894 4.509 3.266) 11.353 1.593 ( 4.416 2.846 6.395) 8.277 1.897 ( 5.140 -2.349 0.224) 5.656 2.111 ( 2.670 -6.998 4.412) 8.693 2.184 ( 6.715 -3.109 3.489) 8.181 2.259 ( -5.810 6.173 0.362) 8.485 2.471 ( 2.769 6.705 -0.241) 7.258 2.541 ( -0.718 -1.782 -1.158) 2.243 2.595 ( -0.462 -0.266 -1.454) 1.548 2.697 ( 2.551 -2.749 -2.619) 4.574 2.705 ( 1.604 -1.432 -0.648) 2.245 2.718 ( -0.960 -1.029 -4.445) 4.662 2.848 ( -3.178 -2.774 -3.529) 5.500 2.963 ( -1.362 -1.741 4.891) 5.367 3.028 ( -0.136 -1.759 4.084) 4.449 3.287 ( -0.623 2.420 -0.040) 2.500 3.683 ( 3.029 1.134 -0.011) 3.235 3.792 ( -2.142 -2.175 -0.205) 3.059 4.079 ( -0.483 -0.317 0.504) 0.767 4.167 ( -1.280 -2.068 0.215) 2.442 5.043 ( 0.759 -1.496 10.239) 10.376 6.368 ( -1.152 0.239 8.978) 9.055 6.405 ( 0.486 0.033 7.131) 7.148 7.478 ( -0.294 0.174 6.697) 6.706 13.174 ( -2.344 4.143 0.927) 4.850 13.467 ( -4.621 2.192 -0.339) 5.126 14.036 ( 6.459 -1.642 0.506) 6.683 14.326 ( 1.689 -2.594 -0.270) 3.107 14.431 ( 6.052 -6.843 -2.543) 9.483 15.277 ( -2.553 6.169 -1.251) 6.792 15.373 ( -1.904 6.530 -0.597) 6.828 16.062 ( -3.068 -1.002 -5.754) 6.597 ======================= Grid point 82 (39/60) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.000 0.000 -10.347) 10.347 0.639 ( -0.000 0.000 -10.347) 10.347 1.676 ( -0.000 0.000 -19.327) 19.327 1.830 ( -0.000 0.000 -7.326) 7.326 1.830 ( -0.000 0.000 -7.326) 7.326 1.848 ( 0.000 -0.000 1.210) 1.210 1.893 ( -0.000 0.000 -6.550) 6.550 1.933 ( -0.000 0.000 -6.686) 6.686 2.217 ( -0.000 0.000 -3.664) 3.664 2.217 ( -0.000 0.000 -3.664) 3.664 2.477 ( 0.000 -0.000 0.732) 0.732 2.540 ( 0.000 -0.000 5.950) 5.950 2.540 ( 0.000 -0.000 5.950) 5.950 2.592 ( 0.000 -0.000 7.050) 7.050 2.611 ( 0.000 -0.000 1.045) 1.045 2.953 ( 0.000 -0.000 2.135) 2.135 2.991 ( 0.000 -0.000 5.700) 5.700 3.093 ( -0.000 0.000 -1.640) 1.640 3.093 ( -0.000 0.000 -1.640) 1.640 3.416 ( -0.000 0.000 -0.248) 0.248 3.635 ( -0.000 0.000 -0.870) 0.870 3.667 ( -0.000 0.000 -1.248) 1.248 4.209 ( 0.000 -0.000 0.238) 0.238 4.209 ( 0.000 -0.000 0.238) 0.238 5.592 ( -0.000 0.000 -13.185) 13.185 6.794 ( -0.000 0.000 -10.126) 10.126 6.794 ( -0.000 0.000 -10.126) 10.126 8.221 ( 0.000 -0.000 1.560) 1.560 13.393 ( -0.000 0.000 -1.674) 1.674 13.393 ( -0.000 0.000 -1.674) 1.674 13.811 ( 0.000 -0.000 1.614) 1.614 14.115 ( -0.000 0.000 -0.845) 0.845 14.520 ( 0.000 -0.000 2.200) 2.200 15.239 ( -0.000 0.000 -1.643) 1.643 15.239 ( -0.000 0.000 -1.643) 1.643 15.308 ( -0.000 0.000 -5.242) 5.242 ======================= Grid point 84 (40/60) ======================= q-point: (-0.17 -0.17 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 6.745 6.745 -7.257) 11.985 1.314 ( 9.074 9.074 -0.276) 12.836 1.449 ( -5.551 -5.551 -5.491) 9.580 1.706 ( -2.894 -2.894 -9.148) 10.022 1.781 ( 3.139 3.139 -0.964) 4.543 1.830 ( 0.272 0.272 -14.985) 14.990 1.965 ( -5.406 -5.406 -0.808) 7.688 2.045 ( 2.936 2.936 -2.017) 4.617 2.320 ( -0.272 -0.272 4.170) 4.187 2.322 ( 1.592 1.592 2.875) 3.651 2.457 ( -3.814 -3.814 3.055) 6.199 2.482 ( 2.280 2.280 -3.245) 4.574 2.544 ( 2.194 2.194 1.545) 3.466 2.617 ( -3.431 -3.431 -3.958) 6.262 2.622 ( 1.566 1.566 1.504) 2.677 2.748 ( -3.095 -3.095 2.645) 5.114 2.790 ( 2.456 2.456 0.996) 3.614 3.127 ( -0.417 -0.417 -2.469) 2.538 3.192 ( -2.168 -2.168 -1.905) 3.610 3.205 ( 0.703 0.703 1.712) 1.980 3.726 ( 0.852 0.852 -0.080) 1.208 3.774 ( 0.401 0.401 -1.069) 1.210 4.114 ( -1.549 -1.549 -1.185) 2.491 4.167 ( -0.534 -0.534 0.288) 0.808 5.613 ( 0.476 0.476 -13.872) 13.888 6.787 ( -0.175 -0.175 -9.866) 9.869 6.817 ( -0.435 -0.435 -10.117) 10.135 7.829 ( -2.050 -2.050 -8.008) 8.517 13.209 ( -1.407 -1.407 -3.261) 3.820 13.354 ( 0.534 0.534 1.615) 1.783 14.135 ( -0.202 -0.202 -1.619) 1.644 14.380 ( 2.464 2.464 6.550) 7.419 14.387 ( 2.248 2.248 -0.156) 3.183 15.138 ( 0.113 0.113 1.170) 1.181 15.333 ( -0.827 -0.827 -4.237) 4.395 15.691 ( 1.576 1.576 8.608) 8.891 ======================= Grid point 87 (41/60) ======================= q-point: (-0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 3.996 -6.095) 7.288 1.081 ( -0.000 -8.857 -5.524) 10.439 1.723 ( 0.000 8.732 0.902) 8.778 1.841 ( -0.000 -2.075 0.933) 2.275 1.853 ( 0.000 1.591 2.709) 3.141 1.920 ( -0.000 -1.108 5.702) 5.808 2.155 ( 0.000 3.701 -4.550) 5.866 2.199 ( -0.000 -3.631 2.196) 4.243 2.311 ( -0.000 -1.238 5.291) 5.434 2.342 ( -0.000 -2.528 -1.885) 3.154 2.429 ( 0.000 5.518 -4.106) 6.878 2.441 ( -0.000 -1.590 -0.967) 1.861 2.529 ( -0.000 -0.201 -1.289) 1.304 2.550 ( 0.000 0.349 -4.314) 4.328 2.587 ( -0.000 -3.476 -0.983) 3.612 2.676 ( -0.000 -2.222 7.182) 7.518 2.802 ( 0.000 4.306 2.634) 5.048 3.081 ( 0.000 0.806 1.428) 1.640 3.137 ( -0.000 -2.368 0.962) 2.556 3.358 ( 0.000 3.112 0.783) 3.209 3.659 ( 0.000 0.400 -0.202) 0.448 3.727 ( -0.000 -4.887 0.459) 4.908 4.161 ( 0.000 1.784 1.061) 2.076 4.192 ( -0.000 -0.878 1.068) 1.382 5.781 ( -0.000 -0.108 5.277) 5.278 6.936 ( -0.000 0.080 3.841) 3.842 6.944 ( -0.000 -0.669 4.001) 4.057 8.007 ( 0.000 2.191 7.148) 7.476 13.340 ( 0.000 8.293 -0.883) 8.340 13.502 ( -0.000 -3.132 -1.834) 3.629 13.835 ( -0.000 -5.553 0.987) 5.640 14.207 ( -0.000 -6.031 -0.332) 6.040 14.366 ( 0.000 4.582 1.919) 4.968 15.295 ( 0.000 3.998 -3.011) 5.005 15.349 ( -0.000 -0.482 -1.842) 1.904 15.604 ( -0.000 -2.337 -7.879) 8.218 ======================= Grid point 90 (42/60) ======================= q-point: ( 0.62 -0.18 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -6.310 6.310 6.716) 11.169 1.284 ( -6.375 6.375 -2.999) 9.501 1.530 ( 3.353 -3.353 1.882) 5.101 1.779 ( 1.561 -1.561 0.345) 2.235 1.812 ( 1.687 -1.687 2.190) 3.239 2.000 ( -1.231 1.231 1.801) 2.505 2.014 ( 4.364 -4.364 3.636) 7.164 2.092 ( -2.598 2.598 1.659) 4.031 2.243 ( 0.751 -0.751 -1.759) 2.055 2.344 ( 0.866 -0.866 4.665) 4.824 2.425 ( 1.862 -1.862 -0.464) 2.674 2.439 ( -0.278 0.278 -5.767) 5.780 2.577 ( -3.025 3.025 2.942) 5.192 2.599 ( -1.448 1.448 -0.804) 2.199 2.664 ( 1.992 -1.992 1.091) 3.021 2.698 ( 2.714 -2.714 -2.564) 4.616 2.773 ( -2.771 2.771 -0.681) 3.978 3.161 ( 0.155 -0.155 1.187) 1.208 3.173 ( -1.130 1.130 -1.594) 2.257 3.215 ( 2.000 -2.000 0.647) 2.902 3.727 ( -0.787 0.787 0.056) 1.114 3.790 ( -0.341 0.341 0.507) 0.700 4.137 ( 0.975 -0.975 1.148) 1.794 4.155 ( 0.526 -0.526 -0.925) 1.187 5.806 ( -0.573 0.573 5.515) 5.574 6.930 ( 0.156 -0.156 4.509) 4.515 6.947 ( 0.313 -0.313 3.106) 3.137 7.934 ( 1.492 -1.492 2.731) 3.451 13.271 ( 1.177 -1.177 3.140) 3.554 13.317 ( 0.157 -0.157 -2.293) 2.304 14.174 ( 0.247 -0.247 2.382) 2.407 14.275 ( -2.425 2.425 -4.331) 5.525 14.389 ( -2.206 2.206 0.073) 3.121 15.124 ( 0.578 -0.578 -0.232) 0.849 15.431 ( 0.958 -0.958 6.026) 6.177 15.540 ( -1.028 1.028 -7.044) 7.193 ======================= Grid point 92 (43/60) ======================= q-point: ( 0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 13.471 -0.329) 13.475 1.165 ( 0.000 6.608 7.356) 9.888 1.503 ( -0.000 0.932 11.573) 11.610 1.507 ( 0.000 2.841 4.835) 5.608 1.670 ( -0.000 -0.481 9.108) 9.121 1.797 ( -0.000 -0.408 4.543) 4.561 1.967 ( -0.000 -0.413 6.028) 6.042 2.028 ( 0.000 2.277 5.000) 5.494 2.222 ( -0.000 -2.961 2.083) 3.620 2.344 ( 0.000 4.173 -0.485) 4.201 2.388 ( 0.000 5.855 -0.781) 5.907 2.533 ( -0.000 -0.888 -0.689) 1.124 2.600 ( 0.000 0.190 0.502) 0.537 2.604 ( -0.000 -4.855 -2.058) 5.273 2.663 ( -0.000 -2.210 -3.420) 4.072 2.693 ( 0.000 0.447 -0.253) 0.514 2.798 ( -0.000 -3.231 -3.770) 4.965 3.053 ( -0.000 -3.749 2.843) 4.705 3.102 ( -0.000 -1.714 2.915) 3.381 3.295 ( 0.000 2.531 -0.144) 2.535 3.646 ( 0.000 0.824 0.104) 0.831 3.811 ( -0.000 -2.990 -0.276) 3.003 4.094 ( 0.000 0.109 0.898) 0.905 4.191 ( -0.000 -2.490 0.388) 2.520 5.297 ( -0.000 -0.669 15.860) 15.874 6.583 ( -0.000 0.162 11.459) 11.461 6.595 ( -0.000 -0.694 12.217) 12.236 7.653 ( -0.000 -1.446 10.164) 10.266 13.202 ( 0.000 4.780 0.518) 4.808 13.564 ( 0.000 1.791 0.287) 1.813 13.906 ( -0.000 -2.383 -0.267) 2.398 14.319 ( -0.000 -1.928 -1.891) 2.700 14.337 ( -0.000 -4.772 -0.056) 4.772 15.279 ( 0.000 7.209 -1.917) 7.459 15.362 ( 0.000 4.645 -0.987) 4.749 15.946 ( 0.000 0.601 -9.023) 9.043 ======================= Grid point 93 (44/60) ======================= q-point: ( 0.41 -0.19 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -3.021 3.021 -0.804) 4.348 1.231 ( 2.740 -2.740 -2.513) 4.619 1.447 ( -6.270 6.270 11.504) 14.525 1.552 ( -2.078 2.078 12.301) 12.647 1.714 ( 1.652 -1.652 6.261) 6.682 1.762 ( -8.068 8.068 8.167) 14.031 1.841 ( 2.630 -2.630 0.315) 3.733 2.113 ( 5.795 -5.795 9.806) 12.780 2.183 ( 3.611 -3.611 2.776) 5.813 2.410 ( -6.755 6.755 -1.816) 9.724 2.505 ( -1.714 1.714 -0.926) 2.595 2.536 ( 8.542 -8.542 -0.753) 12.104 2.567 ( -0.971 0.971 -0.594) 1.496 2.602 ( -0.986 0.986 -4.875) 5.071 2.644 ( -2.250 2.250 1.253) 3.420 2.676 ( 0.546 -0.546 -2.056) 2.196 2.749 ( -0.451 0.451 -2.883) 2.953 3.005 ( 0.362 -0.362 2.544) 2.595 3.067 ( 1.086 -1.086 3.158) 3.512 3.323 ( -1.484 1.484 -0.071) 2.100 3.699 ( 0.637 -0.637 -0.293) 0.948 3.720 ( 3.000 -3.000 0.354) 4.257 4.110 ( -0.850 0.850 1.211) 1.706 4.147 ( 0.600 -0.600 0.790) 1.159 5.290 ( 0.578 -0.578 16.462) 16.482 6.583 ( -0.135 0.135 12.108) 12.110 6.587 ( -0.036 0.036 11.194) 11.194 7.641 ( -0.273 0.273 9.674) 9.682 13.312 ( -5.572 5.572 1.055) 7.950 13.478 ( -2.499 2.499 -1.585) 3.874 13.959 ( 8.333 -8.333 0.256) 11.787 14.251 ( 3.763 -3.763 -0.038) 5.322 14.308 ( -0.153 0.153 -0.871) 0.898 15.352 ( -4.914 4.914 -2.813) 7.497 15.444 ( -2.184 2.184 -2.005) 3.683 15.924 ( -0.025 0.025 -7.772) 7.772 ======================= Grid point 98 (45/60) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 12.758 -0.000) 12.758 0.532 ( 0.000 16.973 -0.000) 16.973 1.147 ( 0.000 22.537 -0.000) 22.537 1.250 ( 0.000 2.224 -0.000) 2.224 1.261 ( 0.000 2.621 -0.000) 2.621 1.668 ( -0.000 -0.126 0.000) 0.126 1.876 ( 0.000 3.942 -0.000) 3.942 1.892 ( 0.000 0.072 -0.000) 0.072 2.282 ( 0.000 5.138 -0.000) 5.138 2.291 ( 0.000 0.322 -0.000) 0.322 2.372 ( -0.000 -15.233 0.000) 15.233 2.593 ( -0.000 -2.275 0.000) 2.275 2.667 ( 0.000 2.843 -0.000) 2.843 2.756 ( -0.000 -3.421 0.000) 3.421 2.769 ( -0.000 -9.664 0.000) 9.664 2.867 ( 0.000 1.301 -0.000) 1.301 2.889 ( -0.000 -3.229 0.000) 3.229 2.915 ( 0.000 0.407 -0.000) 0.407 3.042 ( -0.000 -0.820 0.000) 0.820 3.209 ( 0.000 5.235 -0.000) 5.235 3.627 ( 0.000 0.833 -0.000) 0.833 3.833 ( 0.000 2.505 -0.000) 2.505 4.110 ( -0.000 -3.115 0.000) 3.115 4.271 ( -0.000 -4.464 0.000) 4.464 4.975 ( -0.000 -1.800 0.000) 1.800 6.296 ( -0.000 -0.117 0.000) 0.117 6.314 ( 0.000 0.196 -0.000) 0.196 7.386 ( 0.000 1.332 -0.000) 1.332 13.156 ( -0.000 -1.861 0.000) 1.861 13.468 ( 0.000 4.917 -0.000) 4.917 13.937 ( -0.000 -0.050 0.000) 0.050 14.343 ( 0.000 5.205 -0.000) 5.205 14.478 ( -0.000 -5.293 0.000) 5.293 15.195 ( 0.000 3.011 -0.000) 3.011 15.264 ( 0.000 5.405 -0.000) 5.405 16.237 ( -0.000 -3.116 0.000) 3.116 ======================= Grid point 99 (46/60) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.115 12.182 -0.000) 12.183 0.951 ( 4.155 16.623 -0.000) 17.134 1.092 ( -9.571 0.290 -0.000) 9.576 1.401 ( -3.253 -1.919 -0.000) 3.777 1.504 ( -10.210 5.310 -0.000) 11.508 1.514 ( 8.799 3.698 0.000) 9.544 1.895 ( 5.239 -2.365 0.000) 5.748 2.052 ( 0.561 -14.577 0.000) 14.587 2.151 ( 8.727 1.630 0.000) 8.878 2.261 ( -6.295 7.724 -0.000) 9.965 2.473 ( 2.212 6.982 -0.000) 7.324 2.551 ( 0.503 -1.864 0.000) 1.931 2.612 ( -1.481 -2.730 0.000) 3.106 2.707 ( 4.174 -4.561 0.000) 6.182 2.717 ( 2.101 -1.070 0.000) 2.358 2.832 ( -0.078 -1.748 0.000) 1.749 2.843 ( -3.100 2.125 -0.000) 3.759 2.920 ( -6.396 -4.187 -0.000) 7.645 2.964 ( 2.120 -0.452 0.000) 2.167 3.287 ( -0.420 2.550 -0.000) 2.585 3.683 ( 3.021 1.192 0.000) 3.248 3.795 ( -2.295 -2.264 -0.000) 3.224 4.074 ( -0.499 -0.453 -0.000) 0.674 4.165 ( -1.332 -2.271 0.000) 2.633 4.942 ( 0.894 -1.966 0.000) 2.159 6.277 ( -1.503 0.726 -0.000) 1.669 6.334 ( 0.789 0.029 0.000) 0.789 7.411 ( -0.083 0.878 -0.000) 0.881 13.165 ( -2.776 4.216 -0.000) 5.048 13.470 ( -4.234 2.522 -0.000) 4.928 14.031 ( 6.040 -1.801 0.000) 6.303 14.328 ( 1.543 -2.757 0.000) 3.159 14.458 ( 7.094 -7.402 0.000) 10.253 15.289 ( -2.532 6.451 -0.000) 6.930 15.379 ( -2.092 7.110 -0.000) 7.411 16.120 ( -3.620 -2.243 -0.000) 4.259 ======================= Grid point 109 (47/60) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.000 0.000 -8.858) 8.858 0.823 ( -0.000 0.000 -8.858) 8.858 1.825 ( 0.000 -0.000 1.097) 1.097 1.892 ( -0.000 0.000 -0.179) 0.179 1.892 ( -0.000 0.000 -0.179) 0.179 1.926 ( -0.000 0.000 -5.871) 5.871 2.018 ( -0.000 0.000 -6.257) 6.257 2.075 ( -0.000 0.000 -7.735) 7.735 2.319 ( -0.000 0.000 -5.030) 5.030 2.319 ( -0.000 0.000 -5.030) 5.030 2.438 ( 0.000 -0.000 3.704) 3.704 2.438 ( 0.000 -0.000 3.704) 3.704 2.465 ( 0.000 -0.000 0.476) 0.476 2.506 ( 0.000 -0.000 0.849) 0.849 2.591 ( 0.000 -0.000 1.124) 1.124 2.840 ( 0.000 -0.000 9.622) 9.622 2.907 ( 0.000 -0.000 2.593) 2.593 3.112 ( -0.000 0.000 -0.276) 0.276 3.112 ( -0.000 0.000 -0.276) 0.276 3.411 ( 0.000 -0.000 0.760) 0.760 3.650 ( -0.000 0.000 -0.725) 0.725 3.680 ( 0.000 -0.000 0.054) 0.054 4.200 ( 0.000 -0.000 0.709) 0.709 4.200 ( 0.000 -0.000 0.709) 0.709 5.777 ( -0.000 0.000 -5.399) 5.399 6.935 ( -0.000 0.000 -4.035) 4.035 6.935 ( -0.000 0.000 -4.035) 4.035 8.161 ( 0.000 -0.000 4.879) 4.879 13.428 ( -0.000 0.000 -1.939) 1.939 13.428 ( -0.000 0.000 -1.939) 1.939 13.776 ( 0.000 -0.000 2.002) 2.002 14.131 ( -0.000 0.000 -0.783) 0.783 14.473 ( 0.000 -0.000 2.666) 2.666 15.280 ( -0.000 0.000 -2.624) 2.624 15.280 ( -0.000 0.000 -2.624) 2.624 15.427 ( -0.000 0.000 -7.164) 7.164 ======================= Grid point 114 (48/60) ======================= q-point: ( 0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 5.986 -4.497) 7.487 1.169 ( -0.000 -5.828 -3.684) 6.895 1.691 ( 0.000 8.235 2.680) 8.660 1.758 ( 0.000 2.332 8.469) 8.784 1.785 ( -0.000 -0.541 7.030) 7.051 1.823 ( -0.000 -1.613 0.962) 1.878 2.099 ( -0.000 0.150 7.056) 7.058 2.156 ( 0.000 1.272 5.574) 5.717 2.216 ( -0.000 -2.424 4.502) 5.113 2.397 ( -0.000 -9.162 -2.847) 9.594 2.454 ( 0.000 1.565 -0.979) 1.846 2.500 ( 0.000 7.885 -3.362) 8.572 2.536 ( 0.000 0.828 0.415) 0.926 2.569 ( -0.000 -1.785 1.151) 2.124 2.630 ( 0.000 -0.120 -2.142) 2.146 2.643 ( -0.000 -3.893 -3.978) 5.566 2.757 ( 0.000 3.629 1.897) 4.095 3.051 ( 0.000 0.635 1.820) 1.928 3.107 ( -0.000 -2.374 2.080) 3.157 3.345 ( 0.000 2.290 0.505) 2.345 3.660 ( 0.000 0.211 0.158) 0.264 3.718 ( -0.000 -5.167 0.332) 5.178 4.138 ( 0.000 1.522 1.316) 2.013 4.170 ( -0.000 -1.267 1.213) 1.754 5.589 ( -0.000 -0.179 14.041) 14.043 6.799 ( -0.000 0.107 9.937) 9.938 6.804 ( -0.000 -0.449 10.089) 10.099 7.839 ( -0.000 0.630 9.983) 10.003 13.353 ( 0.000 9.313 -0.440) 9.323 13.536 ( -0.000 -2.364 -1.627) 2.869 13.819 ( -0.000 -6.605 0.574) 6.630 14.212 ( -0.000 -5.664 -0.207) 5.668 14.334 ( 0.000 3.071 1.325) 3.344 15.358 ( 0.000 4.918 -3.401) 5.979 15.393 ( 0.000 1.684 -2.677) 3.162 15.766 ( -0.000 -1.495 -8.719) 8.846 ======================= Grid point 119 (49/60) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 16.302 0.002) 16.302 0.930 ( 0.000 11.223 15.001) 18.735 1.353 ( 0.000 2.207 4.103) 4.659 1.381 ( 0.000 2.438 7.304) 7.700 1.500 ( 0.000 1.537 7.719) 7.870 1.712 ( 0.000 1.603 3.224) 3.601 1.902 ( -0.000 -0.450 1.553) 1.617 1.964 ( 0.000 2.707 1.414) 3.054 2.133 ( -0.000 -12.818 6.308) 14.286 2.355 ( 0.000 7.846 -0.750) 7.881 2.399 ( 0.000 6.143 -0.351) 6.153 2.543 ( -0.000 -1.937 -0.333) 1.965 2.620 ( 0.000 -0.011 -1.819) 1.819 2.635 ( -0.000 -4.856 -1.122) 4.984 2.701 ( -0.000 -1.378 -0.429) 1.443 2.745 ( -0.000 -1.725 -5.141) 5.423 2.872 ( -0.000 -1.579 -3.794) 4.109 2.979 ( -0.000 -1.873 4.835) 5.185 3.041 ( -0.000 -2.270 3.318) 4.020 3.294 ( 0.000 2.812 0.181) 2.818 3.646 ( 0.000 0.975 -0.026) 0.976 3.818 ( -0.000 -3.348 -0.413) 3.374 4.080 ( -0.000 -0.137 0.514) 0.532 4.186 ( -0.000 -3.357 0.123) 3.359 5.035 ( -0.000 -1.741 10.368) 10.513 6.387 ( -0.000 0.033 8.529) 8.530 6.393 ( -0.000 0.189 7.530) 7.532 7.482 ( -0.000 0.095 6.953) 6.954 13.193 ( 0.000 5.115 0.371) 5.129 13.558 ( 0.000 2.857 0.298) 2.873 13.911 ( -0.000 -2.530 -0.219) 2.539 14.338 ( -0.000 -4.830 -0.053) 4.830 14.355 ( -0.000 -3.777 -1.648) 4.121 15.310 ( 0.000 8.292 -1.179) 8.375 15.381 ( 0.000 6.122 -0.850) 6.181 16.100 ( -0.000 -2.164 -6.360) 6.718 ======================= Grid point 120 (50/60) ======================= q-point: ( 0.36 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -4.807 4.806 -0.480) 6.814 1.143 ( -6.517 6.517 13.695) 16.508 1.293 ( 1.429 -1.429 -0.235) 2.035 1.321 ( -3.758 3.758 10.477) 11.748 1.595 ( 2.786 -2.786 5.400) 6.684 1.672 ( -9.776 9.776 1.974) 13.965 1.838 ( 2.380 -2.380 0.035) 3.366 1.904 ( 8.362 -8.362 10.368) 15.727 2.144 ( 3.511 -3.511 1.274) 5.127 2.437 ( -7.156 7.156 -0.942) 10.163 2.516 ( 0.447 -0.447 -0.328) 0.711 2.551 ( 7.985 -7.985 -0.736) 11.317 2.579 ( -0.981 0.981 -0.525) 1.483 2.619 ( -3.126 3.126 1.044) 4.542 2.687 ( 0.467 -0.467 -2.299) 2.392 2.733 ( -0.916 0.916 -4.919) 5.086 2.815 ( -0.242 0.242 -3.710) 3.726 2.946 ( -0.277 0.277 3.636) 3.657 3.001 ( 0.901 -0.901 3.644) 3.861 3.324 ( -1.204 1.204 -0.008) 1.703 3.704 ( 0.500 -0.500 -0.185) 0.731 3.717 ( 3.166 -3.166 -0.019) 4.477 4.092 ( -0.819 0.819 0.650) 1.329 4.135 ( 0.840 -0.840 0.467) 1.277 5.015 ( 1.121 -1.121 11.000) 11.113 6.380 ( -0.783 0.783 8.237) 8.311 6.403 ( 0.222 -0.222 7.252) 7.259 7.485 ( -0.355 0.355 6.105) 6.126 13.294 ( -6.284 6.284 0.684) 8.913 13.502 ( -2.650 2.650 -0.902) 3.855 13.953 ( 7.629 -7.629 0.287) 10.793 14.251 ( 3.685 -3.685 -0.007) 5.211 14.329 ( 2.130 -2.130 -1.054) 3.192 15.396 ( -5.293 5.293 -1.675) 7.671 15.479 ( -3.028 3.028 -1.468) 4.527 16.046 ( 0.268 -0.268 -4.674) 4.689 ======================= Grid point 136 (51/60) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -0.000 0.000 -7.135) 7.135 0.976 ( -0.000 0.000 -7.135) 7.135 1.808 ( 0.000 -0.000 0.628) 0.628 1.869 ( 0.000 -0.000 2.222) 2.222 1.869 ( 0.000 -0.000 2.222) 2.222 1.912 ( 0.000 -0.000 5.589) 5.589 2.123 ( -0.000 0.000 -4.564) 4.564 2.208 ( -0.000 0.000 -5.113) 5.113 2.289 ( 0.000 -0.000 5.567) 5.567 2.289 ( 0.000 -0.000 5.567) 5.567 2.464 ( -0.000 0.000 -0.465) 0.465 2.488 ( -0.000 0.000 -5.975) 5.975 2.488 ( -0.000 0.000 -5.975) 5.975 2.552 ( -0.000 0.000 -4.025) 4.025 2.569 ( 0.000 -0.000 1.152) 1.152 2.644 ( 0.000 -0.000 9.973) 9.973 2.855 ( 0.000 -0.000 2.826) 2.826 3.105 ( 0.000 -0.000 0.942) 0.942 3.105 ( 0.000 -0.000 0.942) 0.942 3.391 ( 0.000 -0.000 1.224) 1.224 3.663 ( -0.000 0.000 -0.646) 0.646 3.666 ( 0.000 -0.000 1.245) 1.245 4.182 ( 0.000 -0.000 1.215) 1.215 4.182 ( 0.000 -0.000 1.215) 1.215 5.779 ( 0.000 -0.000 5.288) 5.288 6.937 ( 0.000 -0.000 3.824) 3.824 6.937 ( 0.000 -0.000 3.824) 3.824 8.033 ( 0.000 -0.000 8.431) 8.431 13.466 ( -0.000 0.000 -2.091) 2.091 13.466 ( -0.000 0.000 -2.091) 2.091 13.735 ( 0.000 -0.000 2.238) 2.238 14.145 ( -0.000 0.000 -0.594) 0.594 14.421 ( 0.000 -0.000 2.726) 2.726 15.339 ( -0.000 0.000 -3.492) 3.492 15.339 ( -0.000 0.000 -3.492) 3.492 15.579 ( -0.000 0.000 -8.547) 8.547 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 7.579 -3.002) 8.152 1.218 ( -0.000 -1.641 -1.143) 2.000 1.546 ( 0.000 3.983 12.960) 13.558 1.603 ( 0.000 5.658 7.006) 9.005 1.632 ( -0.000 -0.558 9.116) 9.133 1.803 ( 0.000 0.749 1.036) 1.279 1.970 ( 0.000 2.621 5.342) 5.950 2.007 ( -0.000 -6.496 10.019) 11.941 2.106 ( -0.000 -2.612 5.057) 5.692 2.424 ( -0.000 -10.728 -0.382) 10.735 2.495 ( 0.000 2.519 -2.686) 3.682 2.525 ( -0.000 -0.370 0.594) 0.700 2.546 ( 0.000 9.090 -1.485) 9.210 2.613 ( 0.000 0.761 -4.202) 4.270 2.663 ( 0.000 1.733 -1.828) 2.519 2.695 ( 0.000 -0.016 -0.233) 0.234 2.756 ( -0.000 -0.591 -2.882) 2.942 3.011 ( -0.000 0.032 2.415) 2.416 3.058 ( -0.000 -2.255 3.003) 3.755 3.338 ( 0.000 1.652 0.185) 1.662 3.655 ( -0.000 -0.700 0.214) 0.732 3.716 ( -0.000 -4.740 -0.084) 4.740 4.114 ( 0.000 1.338 1.140) 1.758 4.148 ( -0.000 -1.667 1.032) 1.961 5.283 ( -0.000 -0.556 16.687) 16.696 6.586 ( -0.000 0.121 11.439) 11.440 6.587 ( -0.000 -0.114 11.684) 11.685 7.645 ( -0.000 0.194 9.763) 9.765 13.357 ( 0.000 10.196 -0.058) 10.196 13.563 ( -0.000 -1.294 -1.200) 1.765 13.813 ( -0.000 -7.406 0.126) 7.407 14.215 ( -0.000 -5.477 -0.107) 5.478 14.317 ( 0.000 1.228 0.461) 1.312 15.421 ( 0.000 5.744 -3.035) 6.496 15.446 ( 0.000 3.311 -2.707) 4.277 15.926 ( -0.000 -1.755 -7.692) 7.890 ======================= Grid point 148 (53/60) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 14.020 -0.000) 14.020 0.886 ( 0.000 17.354 -0.000) 17.354 1.297 ( 0.000 2.359 -0.000) 2.359 1.315 ( 0.000 2.554 -0.000) 2.554 1.420 ( 0.000 3.066 -0.000) 3.066 1.683 ( 0.000 2.279 -0.000) 2.279 1.889 ( -0.000 -0.408 0.000) 0.408 1.963 ( 0.000 4.370 -0.000) 4.370 2.051 ( -0.000 -16.679 0.000) 16.679 2.364 ( 0.000 8.811 -0.000) 8.811 2.402 ( 0.000 6.164 -0.000) 6.164 2.546 ( -0.000 -2.319 0.000) 2.319 2.641 ( -0.000 -2.675 0.000) 2.675 2.646 ( -0.000 -4.686 0.000) 4.686 2.706 ( -0.000 -2.151 0.000) 2.151 2.833 ( -0.000 -2.565 0.000) 2.565 2.895 ( 0.000 1.425 -0.000) 1.425 2.923 ( 0.000 0.323 -0.000) 0.323 2.994 ( -0.000 -3.770 0.000) 3.770 3.291 ( 0.000 3.061 -0.000) 3.061 3.646 ( 0.000 1.020 -0.000) 1.020 3.823 ( -0.000 -3.554 0.000) 3.554 4.075 ( -0.000 -0.223 0.000) 0.223 4.185 ( -0.000 -3.772 0.000) 3.772 4.932 ( -0.000 -2.326 0.000) 2.326 6.301 ( 0.000 0.608 -0.000) 0.608 6.318 ( 0.000 0.198 -0.000) 0.198 7.412 ( 0.000 1.112 -0.000) 1.112 13.189 ( 0.000 5.229 -0.000) 5.229 13.555 ( 0.000 3.219 -0.000) 3.219 13.913 ( -0.000 -2.563 0.000) 2.563 14.338 ( -0.000 -4.858 0.000) 4.858 14.372 ( -0.000 -4.525 0.000) 4.525 15.322 ( 0.000 8.681 -0.000) 8.681 15.390 ( 0.000 6.636 -0.000) 6.636 16.165 ( -0.000 -3.926 0.000) 3.926 ======================= Grid point 149 (54/60) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -8.487 8.487 -0.000) 12.002 1.132 ( -5.557 5.557 -0.000) 7.859 1.210 ( -4.316 4.316 -0.000) 6.104 1.301 ( 1.966 -1.966 0.000) 2.780 1.538 ( 3.204 -3.204 0.000) 4.532 1.661 ( -10.875 10.875 -0.000) 15.380 1.788 ( 9.792 -9.792 0.000) 13.848 1.838 ( 2.290 -2.290 0.000) 3.239 2.132 ( 3.322 -3.322 0.000) 4.698 2.446 ( -6.772 6.772 -0.000) 9.576 2.519 ( 1.216 -1.216 0.000) 1.720 2.559 ( 7.372 -7.372 0.000) 10.426 2.584 ( -0.521 0.521 -0.000) 0.736 2.609 ( -3.582 3.582 -0.000) 5.065 2.705 ( 0.500 -0.500 0.000) 0.707 2.812 ( 0.754 -0.754 0.000) 1.067 2.866 ( -0.496 0.496 -0.000) 0.702 2.886 ( -2.077 2.077 -0.000) 2.937 2.950 ( 0.975 -0.975 0.000) 1.378 3.324 ( -1.135 1.135 -0.000) 1.606 3.705 ( 0.451 -0.451 0.000) 0.637 3.718 ( 3.215 -3.215 0.000) 4.547 4.085 ( -0.800 0.800 -0.000) 1.131 4.130 ( 0.919 -0.919 0.000) 1.300 4.905 ( 1.457 -1.457 0.000) 2.060 6.297 ( -1.136 1.136 -0.000) 1.607 6.331 ( 0.354 -0.354 0.000) 0.500 7.424 ( -0.458 0.458 -0.000) 0.647 13.288 ( -6.531 6.531 -0.000) 9.236 13.511 ( -2.717 2.717 -0.000) 3.842 13.950 ( 7.310 -7.310 0.000) 10.338 14.251 ( 3.661 -3.661 0.000) 5.178 14.340 ( 3.050 -3.050 0.000) 4.314 15.412 ( -5.430 5.430 -0.000) 7.679 15.494 ( -3.264 3.264 -0.000) 4.616 16.092 ( 0.427 -0.427 0.000) 0.603 ======================= Grid point 165 (55/60) ======================= q-point: ( 0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 0.000 -5.309) 5.309 1.095 ( -0.000 0.000 -5.309) 5.309 1.768 ( 0.000 -0.000 8.812) 8.812 1.803 ( -0.000 0.000 -0.031) 0.031 1.805 ( 0.000 -0.000 4.871) 4.871 1.805 ( 0.000 -0.000 4.871) 4.871 2.177 ( 0.000 -0.000 5.636) 5.636 2.177 ( 0.000 -0.000 5.636) 5.636 2.179 ( 0.000 -0.000 10.103) 10.103 2.186 ( -0.000 0.000 -2.066) 2.066 2.486 ( -0.000 0.000 -1.815) 1.815 2.543 ( -0.000 0.000 -1.242) 1.242 2.546 ( 0.000 -0.000 1.227) 1.227 2.598 ( -0.000 0.000 -5.401) 5.401 2.598 ( -0.000 0.000 -5.401) 5.401 2.613 ( -0.000 0.000 -1.854) 1.854 2.802 ( 0.000 -0.000 2.661) 2.661 3.077 ( 0.000 -0.000 1.979) 1.979 3.077 ( 0.000 -0.000 1.979) 1.979 3.369 ( 0.000 -0.000 0.953) 0.953 3.638 ( 0.000 -0.000 1.529) 1.529 3.675 ( -0.000 0.000 -0.615) 0.615 4.156 ( 0.000 -0.000 1.432) 1.432 4.156 ( 0.000 -0.000 1.432) 1.432 5.587 ( 0.000 -0.000 14.141) 14.141 6.800 ( 0.000 -0.000 9.927) 9.927 6.800 ( 0.000 -0.000 9.927) 9.927 7.848 ( 0.000 -0.000 10.544) 10.544 13.507 ( -0.000 0.000 -2.093) 2.093 13.507 ( -0.000 0.000 -2.093) 2.093 13.692 ( 0.000 -0.000 2.205) 2.205 14.154 ( -0.000 0.000 -0.367) 0.367 14.372 ( 0.000 -0.000 2.289) 2.289 15.410 ( -0.000 0.000 -3.871) 3.871 15.410 ( -0.000 0.000 -3.871) 3.871 15.747 ( -0.000 0.000 -8.791) 8.791 ======================= Grid point 178 (56/60) ======================= q-point: ( 0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 0.000 8.808 -1.783) 8.987 1.164 ( 0.000 10.956 8.374) 13.790 1.348 ( -0.000 -2.013 4.046) 4.519 1.437 ( 0.000 2.737 8.810) 9.225 1.461 ( -0.000 -1.424 8.061) 8.186 1.786 ( 0.000 4.672 0.674) 4.721 1.807 ( -0.000 -14.840 9.223) 17.472 1.909 ( 0.000 3.347 1.493) 3.665 2.046 ( 0.000 1.359 1.634) 2.125 2.427 ( -0.000 -9.693 -0.094) 9.694 2.511 ( -0.000 -0.977 0.451) 1.076 2.541 ( 0.000 1.012 -1.573) 1.871 2.566 ( 0.000 7.057 -0.667) 7.088 2.659 ( 0.000 5.109 -0.967) 5.200 2.686 ( 0.000 1.011 0.517) 1.136 2.735 ( 0.000 0.815 -4.800) 4.868 2.833 ( -0.000 -2.470 -4.389) 5.037 2.959 ( -0.000 0.061 2.897) 2.898 2.994 ( -0.000 -1.988 3.680) 4.183 3.336 ( 0.000 1.392 0.095) 1.396 3.653 ( -0.000 -1.344 -0.002) 1.344 3.719 ( -0.000 -4.421 -0.190) 4.425 4.096 ( 0.000 1.233 0.635) 1.387 4.132 ( -0.000 -1.954 0.572) 2.036 5.004 ( -0.000 -1.251 11.317) 11.386 6.393 ( -0.000 0.391 7.772) 7.782 6.397 ( -0.000 0.124 7.521) 7.522 7.489 ( -0.000 0.413 6.055) 6.069 13.357 ( 0.000 10.723 0.084) 10.723 13.580 ( -0.000 -0.275 -0.617) 0.676 13.813 ( -0.000 -7.812 -0.078) 7.812 14.217 ( -0.000 -5.417 -0.043) 5.417 14.315 ( -0.000 -0.457 -0.062) 0.461 15.468 ( 0.000 6.335 -1.813) 6.590 15.490 ( 0.000 4.241 -1.720) 4.576 16.047 ( -0.000 -2.528 -4.608) 5.256 ======================= Grid point 199 (57/60) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 0.000 -3.560) 3.560 1.180 ( -0.000 0.000 -3.560) 3.560 1.592 ( 0.000 -0.000 9.171) 9.171 1.667 ( 0.000 -0.000 9.607) 9.607 1.667 ( 0.000 -0.000 9.607) 9.607 1.809 ( -0.000 0.000 -0.533) 0.533 1.890 ( 0.000 -0.000 18.006) 18.006 2.093 ( 0.000 -0.000 2.875) 2.875 2.093 ( 0.000 -0.000 2.875) 2.875 2.208 ( -0.000 0.000 -0.393) 0.393 2.522 ( 0.000 -0.000 1.270) 1.270 2.526 ( -0.000 0.000 -2.191) 2.191 2.622 ( -0.000 0.000 -5.141) 5.141 2.624 ( 0.000 -0.000 0.386) 0.386 2.696 ( -0.000 0.000 -4.881) 4.881 2.696 ( -0.000 0.000 -4.881) 4.881 2.757 ( 0.000 -0.000 1.996) 1.996 3.031 ( 0.000 -0.000 2.786) 2.786 3.031 ( 0.000 -0.000 2.786) 2.786 3.356 ( 0.000 -0.000 0.465) 0.465 3.613 ( 0.000 -0.000 0.985) 0.985 3.686 ( -0.000 0.000 -0.521) 0.521 4.130 ( 0.000 -0.000 1.213) 1.213 4.130 ( 0.000 -0.000 1.213) 1.213 5.277 ( 0.000 -0.000 17.000) 17.000 6.587 ( 0.000 -0.000 11.437) 11.437 6.587 ( 0.000 -0.000 11.437) 11.437 7.648 ( 0.000 -0.000 9.813) 9.813 13.544 ( -0.000 0.000 -1.796) 1.796 13.544 ( -0.000 0.000 -1.796) 1.796 13.653 ( 0.000 -0.000 1.799) 1.799 14.159 ( -0.000 0.000 -0.178) 0.178 14.336 ( 0.000 -0.000 1.505) 1.505 15.481 ( -0.000 0.000 -3.425) 3.425 15.481 ( -0.000 0.000 -3.425) 3.425 15.904 ( -0.000 0.000 -7.401) 7.401 ======================= Grid point 211 (58/60) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.000 15.458 -0.000) 15.458 1.172 ( 0.000 9.759 -0.000) 9.759 1.338 ( 0.000 1.539 -0.000) 1.539 1.346 ( -0.000 -6.652 0.000) 6.652 1.357 ( 0.000 1.546 -0.000) 1.546 1.710 ( -0.000 -17.160 0.000) 17.160 1.780 ( 0.000 6.195 -0.000) 6.195 1.897 ( 0.000 3.223 -0.000) 3.223 2.032 ( 0.000 2.382 -0.000) 2.382 2.428 ( -0.000 -9.515 0.000) 9.515 2.506 ( -0.000 -1.482 0.000) 1.482 2.556 ( 0.000 0.995 -0.000) 0.995 2.572 ( 0.000 5.469 -0.000) 5.469 2.668 ( 0.000 7.266 -0.000) 7.266 2.681 ( 0.000 0.740 -0.000) 0.740 2.794 ( -0.000 -0.547 0.000) 0.547 2.906 ( -0.000 -4.671 0.000) 4.671 2.920 ( 0.000 0.954 -0.000) 0.954 2.928 ( 0.000 0.170 -0.000) 0.170 3.335 ( 0.000 1.356 -0.000) 1.356 3.654 ( -0.000 -1.481 0.000) 1.481 3.721 ( -0.000 -4.386 0.000) 4.386 4.090 ( 0.000 1.198 -0.000) 1.198 4.126 ( -0.000 -2.061 0.000) 2.061 4.890 ( -0.000 -1.656 0.000) 1.656 6.315 ( 0.000 0.669 -0.000) 0.669 6.322 ( 0.000 0.123 -0.000) 0.123 7.429 ( 0.000 0.601 -0.000) 0.601 13.356 ( 0.000 10.885 -0.000) 10.885 13.586 ( 0.000 0.154 -0.000) 0.154 13.814 ( -0.000 -7.917 0.000) 7.917 14.217 ( -0.000 -5.409 0.000) 5.409 14.316 ( -0.000 -1.163 0.000) 1.163 15.486 ( 0.000 6.553 -0.000) 6.553 15.507 ( 0.000 4.533 -0.000) 4.533 16.092 ( -0.000 -2.954 0.000) 2.954 ======================= Grid point 232 (59/60) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.000 0.000 -2.272) 2.272 1.234 ( -0.000 0.000 -2.272) 2.272 1.436 ( 0.000 -0.000 6.517) 6.517 1.468 ( 0.000 -0.000 9.823) 9.823 1.468 ( 0.000 -0.000 9.823) 9.823 1.553 ( 0.000 -0.000 15.391) 15.391 1.820 ( -0.000 0.000 -0.524) 0.524 2.062 ( 0.000 -0.000 0.710) 0.710 2.062 ( 0.000 -0.000 0.710) 0.710 2.209 ( 0.000 -0.000 0.085) 0.085 2.500 ( 0.000 -0.000 0.913) 0.913 2.562 ( -0.000 0.000 -1.363) 1.363 2.611 ( 0.000 -0.000 0.730) 0.730 2.708 ( -0.000 0.000 -3.450) 3.450 2.728 ( 0.000 -0.000 1.018) 1.018 2.784 ( -0.000 0.000 -4.251) 4.251 2.784 ( -0.000 0.000 -4.251) 4.251 2.973 ( 0.000 -0.000 3.159) 3.159 2.973 ( 0.000 -0.000 3.159) 3.159 3.350 ( 0.000 -0.000 0.179) 0.179 3.602 ( 0.000 -0.000 0.257) 0.257 3.695 ( -0.000 0.000 -0.308) 0.308 4.111 ( 0.000 -0.000 0.671) 0.671 4.111 ( 0.000 -0.000 0.671) 0.671 4.990 ( 0.000 -0.000 11.699) 11.699 6.398 ( 0.000 -0.000 7.523) 7.523 6.398 ( 0.000 -0.000 7.523) 7.523 7.494 ( 0.000 -0.000 5.931) 5.931 13.573 ( -0.000 0.000 -1.069) 1.069 13.573 ( -0.000 0.000 -1.069) 1.069 13.626 ( 0.000 -0.000 1.019) 1.019 14.161 ( -0.000 0.000 -0.062) 0.062 14.315 ( 0.000 -0.000 0.687) 0.687 15.535 ( -0.000 0.000 -2.040) 2.040 15.535 ( -0.000 0.000 -2.040) 2.040 16.018 ( -0.000 0.000 -4.279) 4.279 ======================= Grid point 265 (60/60) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.000 0.000 -0.000) 0.000 1.265 ( 0.000 0.000 -0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.369 ( -0.000 -0.000 0.000) 0.000 1.388 ( -0.000 -0.000 0.000) 0.000 1.825 ( 0.000 0.000 -0.000) 0.000 2.056 ( -0.000 -0.000 0.000) 0.000 2.056 ( 0.000 0.000 -0.000) 0.000 2.208 ( 0.000 0.000 -0.000) 0.000 2.491 ( 0.000 0.000 -0.000) 0.000 2.575 ( 0.000 0.000 -0.000) 0.000 2.603 ( 0.000 0.000 -0.000) 0.000 2.718 ( 0.000 0.000 -0.000) 0.000 2.743 ( 0.000 0.000 -0.000) 0.000 2.838 ( -0.000 -0.000 0.000) 0.000 2.838 ( 0.000 0.000 -0.000) 0.000 2.930 ( 0.000 0.000 -0.000) 0.000 2.930 ( 0.000 0.000 -0.000) 0.000 3.348 ( 0.000 0.000 -0.000) 0.000 3.600 ( 0.000 0.000 -0.000) 0.000 3.698 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 -0.000) 0.000 4.872 ( 0.000 0.000 -0.000) 0.000 6.323 ( 0.000 0.000 -0.000) 0.000 6.323 ( 0.000 0.000 -0.000) 0.000 7.435 ( 0.000 0.000 -0.000) 0.000 13.583 ( -0.000 -0.000 0.000) 0.000 13.583 ( 0.000 0.000 0.000) 0.000 13.616 ( 0.000 0.000 -0.000) 0.000 14.162 ( 0.000 0.000 -0.000) 0.000 14.308 ( 0.000 0.000 -0.000) 0.000 15.555 ( 0.000 0.000 -0.000) 0.000 15.555 ( 0.000 0.000 -0.000) 0.000 16.060 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/16200 10.0 171.233 171.233 176.438 -0.000 0.000 0.000 3/16200 20.0 43.628 43.628 51.867 -0.000 0.000 0.000 3/16200 30.0 19.431 19.431 25.940 -0.000 0.000 0.000 3/16200 40.0 12.069 12.069 16.708 -0.000 0.000 0.000 3/16200 50.0 8.730 8.730 12.155 -0.000 0.000 0.000 3/16200 60.0 6.846 6.846 9.494 -0.000 0.000 0.000 3/16200 70.0 5.639 5.639 7.773 -0.000 0.000 0.000 3/16200 80.0 4.800 4.800 6.578 -0.000 0.000 0.000 3/16200 90.0 4.182 4.182 5.703 -0.000 0.000 0.000 3/16200 100.0 3.709 3.709 5.038 -0.000 0.000 0.000 3/16200 110.0 3.334 3.334 4.514 -0.000 0.000 0.000 3/16200 120.0 3.029 3.029 4.092 -0.000 0.000 0.000 3/16200 130.0 2.777 2.777 3.743 -0.000 0.000 0.000 3/16200 140.0 2.564 2.564 3.451 -0.000 0.000 0.000 3/16200 150.0 2.383 2.383 3.202 -0.000 0.000 0.000 3/16200 160.0 2.225 2.225 2.987 -0.000 0.000 0.000 3/16200 170.0 2.088 2.088 2.800 -0.000 0.000 0.000 3/16200 180.0 1.967 1.967 2.636 -0.000 0.000 0.000 3/16200 190.0 1.860 1.860 2.490 -0.000 0.000 0.000 3/16200 200.0 1.763 1.763 2.360 -0.000 0.000 0.000 3/16200 210.0 1.677 1.677 2.243 -0.000 0.000 0.000 3/16200 220.0 1.599 1.599 2.137 -0.000 0.000 0.000 3/16200 230.0 1.527 1.527 2.041 -0.000 0.000 0.000 3/16200 240.0 1.462 1.462 1.953 -0.000 0.000 0.000 3/16200 250.0 1.403 1.403 1.873 -0.000 0.000 0.000 3/16200 260.0 1.348 1.348 1.799 -0.000 0.000 0.000 3/16200 270.0 1.297 1.297 1.731 -0.000 0.000 0.000 3/16200 280.0 1.250 1.250 1.668 -0.000 0.000 0.000 3/16200 290.0 1.206 1.206 1.609 -0.000 0.000 0.000 3/16200 300.0 1.166 1.166 1.554 -0.000 0.000 0.000 3/16200 310.0 1.128 1.128 1.503 -0.000 0.000 0.000 3/16200 320.0 1.092 1.092 1.456 -0.000 0.000 0.000 3/16200 330.0 1.058 1.058 1.411 -0.000 0.000 0.000 3/16200 340.0 1.027 1.027 1.369 -0.000 0.000 0.000 3/16200 350.0 0.997 0.997 1.329 -0.000 0.000 0.000 3/16200 360.0 0.970 0.970 1.292 -0.000 0.000 0.000 3/16200 370.0 0.943 0.943 1.256 -0.000 0.000 0.000 3/16200 380.0 0.918 0.918 1.223 -0.000 0.000 0.000 3/16200 390.0 0.895 0.895 1.191 -0.000 0.000 0.000 3/16200 400.0 0.872 0.872 1.161 -0.000 0.000 0.000 3/16200 410.0 0.851 0.851 1.133 -0.000 0.000 0.000 3/16200 420.0 0.830 0.830 1.105 -0.000 0.000 0.000 3/16200 430.0 0.811 0.811 1.080 -0.000 0.000 0.000 3/16200 440.0 0.792 0.792 1.055 -0.000 0.000 0.000 3/16200 450.0 0.775 0.775 1.031 -0.000 0.000 0.000 3/16200 460.0 0.758 0.758 1.009 -0.000 0.000 0.000 3/16200 470.0 0.742 0.742 0.987 -0.000 0.000 0.000 3/16200 480.0 0.726 0.726 0.966 -0.000 0.000 0.000 3/16200 490.0 0.711 0.711 0.947 -0.000 0.000 0.000 3/16200 500.0 0.697 0.697 0.928 -0.000 0.000 0.000 3/16200 510.0 0.683 0.683 0.909 -0.000 0.000 0.000 3/16200 520.0 0.670 0.670 0.892 -0.000 0.000 0.000 3/16200 530.0 0.657 0.657 0.875 -0.000 0.000 0.000 3/16200 540.0 0.645 0.645 0.858 -0.000 0.000 0.000 3/16200 550.0 0.633 0.633 0.843 -0.000 0.000 0.000 3/16200 560.0 0.622 0.622 0.828 -0.000 0.000 0.000 3/16200 570.0 0.611 0.611 0.813 -0.000 0.000 0.000 3/16200 580.0 0.601 0.601 0.799 -0.000 0.000 0.000 3/16200 590.0 0.590 0.590 0.785 -0.000 0.000 0.000 3/16200 600.0 0.581 0.581 0.772 -0.000 0.000 0.000 3/16200 610.0 0.571 0.571 0.760 -0.000 0.000 0.000 3/16200 620.0 0.562 0.562 0.747 -0.000 0.000 0.000 3/16200 630.0 0.553 0.553 0.735 -0.000 0.000 0.000 3/16200 640.0 0.544 0.544 0.724 -0.000 0.000 0.000 3/16200 650.0 0.536 0.536 0.713 -0.000 0.000 0.000 3/16200 660.0 0.528 0.528 0.702 -0.000 0.000 0.000 3/16200 670.0 0.520 0.520 0.691 -0.000 0.000 0.000 3/16200 680.0 0.512 0.512 0.681 -0.000 0.000 0.000 3/16200 690.0 0.505 0.505 0.671 -0.000 0.000 0.000 3/16200 700.0 0.498 0.498 0.662 -0.000 0.000 0.000 3/16200 710.0 0.491 0.491 0.652 -0.000 0.000 0.000 3/16200 720.0 0.484 0.484 0.643 -0.000 0.000 0.000 3/16200 730.0 0.477 0.477 0.634 -0.000 0.000 0.000 3/16200 740.0 0.471 0.471 0.626 -0.000 0.000 0.000 3/16200 750.0 0.464 0.464 0.617 -0.000 0.000 0.000 3/16200 760.0 0.458 0.458 0.609 -0.000 0.000 0.000 3/16200 770.0 0.452 0.452 0.601 -0.000 0.000 0.000 3/16200 780.0 0.447 0.447 0.594 -0.000 0.000 0.000 3/16200 790.0 0.441 0.441 0.586 -0.000 0.000 0.000 3/16200 800.0 0.435 0.435 0.579 -0.000 0.000 0.000 3/16200 810.0 0.430 0.430 0.572 -0.000 0.000 0.000 3/16200 820.0 0.425 0.425 0.565 -0.000 0.000 0.000 3/16200 830.0 0.420 0.420 0.558 -0.000 0.000 0.000 3/16200 840.0 0.415 0.415 0.551 -0.000 0.000 0.000 3/16200 850.0 0.410 0.410 0.545 -0.000 0.000 0.000 3/16200 860.0 0.405 0.405 0.538 -0.000 0.000 0.000 3/16200 870.0 0.400 0.400 0.532 -0.000 0.000 0.000 3/16200 880.0 0.396 0.396 0.526 -0.000 0.000 0.000 3/16200 890.0 0.391 0.391 0.520 -0.000 0.000 0.000 3/16200 900.0 0.387 0.387 0.514 -0.000 0.000 0.000 3/16200 910.0 0.383 0.383 0.509 -0.000 0.000 0.000 3/16200 920.0 0.379 0.379 0.503 -0.000 0.000 0.000 3/16200 930.0 0.375 0.375 0.498 -0.000 0.000 0.000 3/16200 940.0 0.371 0.371 0.493 -0.000 0.000 0.000 3/16200 950.0 0.367 0.367 0.487 -0.000 0.000 0.000 3/16200 960.0 0.363 0.363 0.482 -0.000 0.000 0.000 3/16200 970.0 0.359 0.359 0.477 -0.000 0.000 0.000 3/16200 980.0 0.355 0.355 0.472 -0.000 0.000 0.000 3/16200 990.0 0.352 0.352 0.468 -0.000 0.000 0.000 3/16200 1000.0 0.348 0.348 0.463 -0.000 0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m1590.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|