----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:34]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.250587285000000 5.250587285000000 b 5.250587285000000 0.000000000000000 5.250587285000000 c 5.250587285000000 5.250587285000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 *2 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 3 Al 0.10420205061944 0.63193264979352 0.63193264979352 26.982 4 Al 0.63193264979352 0.10420205061944 0.63193264979352 26.982 5 Al 0.63193264979352 0.63193264979352 0.10420205061944 26.982 *6 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 *7 Se 0.38401338377331 0.38401338377331 0.84795984868008 78.960 8 Se 0.38401338377331 0.84795984868008 0.38401338377331 78.960 9 Se 0.84795984868008 0.38401338377331 0.38401338377331 78.960 10 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 *11 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 12 Se 0.39132795143857 0.86955734952048 0.86955734952048 78.960 13 Se 0.86955734952048 0.39132795143857 0.86955734952048 78.960 14 Se 0.86955734952048 0.86955734952048 0.39132795143857 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.501174570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501174570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501174570000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 1 *2 Al 0.13193264979352 0.13193264979352 0.63193264979352 26.982 > 2 3 Al 0.63193264979352 0.86806735020648 0.86806735020648 26.982 > 3 4 Al 0.36806735020648 0.13193264979352 0.86806735020648 26.982 > 4 5 Al 0.86806735020648 0.86806735020648 0.63193264979352 26.982 > 5 6 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 1 7 Al 0.13193264979352 0.63193264979352 0.13193264979352 26.982 > 2 8 Al 0.63193264979352 0.36806735020648 0.36806735020648 26.982 > 3 9 Al 0.36806735020648 0.63193264979352 0.36806735020648 26.982 > 4 10 Al 0.86806735020648 0.36806735020648 0.13193264979352 26.982 > 5 11 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.63193264979352 0.13193264979352 0.13193264979352 26.982 > 2 13 Al 0.13193264979352 0.86806735020648 0.36806735020648 26.982 > 3 14 Al 0.86806735020648 0.13193264979352 0.36806735020648 26.982 > 4 15 Al 0.36806735020648 0.86806735020648 0.13193264979352 26.982 > 5 16 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 1 17 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 > 2 18 Al 0.13193264979352 0.36806735020648 0.86806735020648 26.982 > 3 19 Al 0.86806735020648 0.63193264979352 0.86806735020648 26.982 > 4 20 Al 0.36806735020648 0.36806735020648 0.63193264979352 26.982 > 5 *21 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 6 22 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 6 23 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 6 24 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 6 *25 Se 0.61598661622669 0.11598661622669 0.88401338377331 78.960 > 7 26 Se 0.11598661622669 0.88401338377331 0.61598661622669 78.960 > 8 27 Se 0.88401338377331 0.11598661622669 0.61598661622669 78.960 > 9 28 Se 0.38401338377331 0.88401338377331 0.88401338377331 78.960 > 10 *29 Se 0.36955734952048 0.36955734952048 0.86955734952048 78.960 > 11 30 Se 0.36955734952048 0.13044265047952 0.63044265047952 78.960 > 12 31 Se 0.13044265047952 0.36955734952048 0.63044265047952 78.960 > 13 32 Se 0.13044265047952 0.13044265047952 0.86955734952048 78.960 > 14 33 Se 0.61598661622669 0.61598661622669 0.38401338377331 78.960 > 7 34 Se 0.11598661622669 0.38401338377331 0.11598661622669 78.960 > 8 35 Se 0.88401338377331 0.61598661622669 0.11598661622669 78.960 > 9 36 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 > 10 37 Se 0.36955734952048 0.86955734952048 0.36955734952048 78.960 > 11 38 Se 0.36955734952048 0.63044265047952 0.13044265047952 78.960 > 12 39 Se 0.13044265047952 0.86955734952048 0.13044265047952 78.960 > 13 40 Se 0.13044265047952 0.63044265047952 0.36955734952048 78.960 > 14 41 Se 0.11598661622669 0.11598661622669 0.38401338377331 78.960 > 7 42 Se 0.61598661622669 0.88401338377331 0.11598661622669 78.960 > 8 43 Se 0.38401338377331 0.11598661622669 0.11598661622669 78.960 > 9 44 Se 0.88401338377331 0.88401338377331 0.38401338377331 78.960 > 10 45 Se 0.86955734952048 0.36955734952048 0.36955734952048 78.960 > 11 46 Se 0.86955734952048 0.13044265047952 0.13044265047952 78.960 > 12 47 Se 0.63044265047952 0.36955734952048 0.13044265047952 78.960 > 13 48 Se 0.63044265047952 0.13044265047952 0.36955734952048 78.960 > 14 49 Se 0.11598661622669 0.61598661622669 0.88401338377331 78.960 > 7 50 Se 0.61598661622669 0.38401338377331 0.61598661622669 78.960 > 8 51 Se 0.38401338377331 0.61598661622669 0.61598661622669 78.960 > 9 52 Se 0.88401338377331 0.38401338377331 0.88401338377331 78.960 > 10 53 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 > 11 54 Se 0.86955734952048 0.63044265047952 0.63044265047952 78.960 > 12 55 Se 0.63044265047952 0.86955734952048 0.63044265047952 78.960 > 13 56 Se 0.63044265047952 0.63044265047952 0.86955734952048 78.960 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.501174570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501174570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501174570000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 1 *2 Al 0.13193264979352 0.13193264979352 0.63193264979352 26.982 > 2 3 Al 0.63193264979352 0.86806735020648 0.86806735020648 26.982 > 3 4 Al 0.36806735020648 0.13193264979352 0.86806735020648 26.982 > 4 5 Al 0.86806735020648 0.86806735020648 0.63193264979352 26.982 > 5 6 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 1 7 Al 0.13193264979352 0.63193264979352 0.13193264979352 26.982 > 2 8 Al 0.63193264979352 0.36806735020648 0.36806735020648 26.982 > 3 9 Al 0.36806735020648 0.63193264979352 0.36806735020648 26.982 > 4 10 Al 0.86806735020648 0.36806735020648 0.13193264979352 26.982 > 5 11 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.63193264979352 0.13193264979352 0.13193264979352 26.982 > 2 13 Al 0.13193264979352 0.86806735020648 0.36806735020648 26.982 > 3 14 Al 0.86806735020648 0.13193264979352 0.36806735020648 26.982 > 4 15 Al 0.36806735020648 0.86806735020648 0.13193264979352 26.982 > 5 16 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 1 17 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 > 2 18 Al 0.13193264979352 0.36806735020648 0.86806735020648 26.982 > 3 19 Al 0.86806735020648 0.63193264979352 0.86806735020648 26.982 > 4 20 Al 0.36806735020648 0.36806735020648 0.63193264979352 26.982 > 5 *21 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 6 22 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 6 23 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 6 24 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 6 *25 Se 0.61598661622669 0.11598661622669 0.88401338377331 78.960 > 7 26 Se 0.11598661622669 0.88401338377331 0.61598661622669 78.960 > 8 27 Se 0.88401338377331 0.11598661622669 0.61598661622669 78.960 > 9 28 Se 0.38401338377331 0.88401338377331 0.88401338377331 78.960 > 10 *29 Se 0.36955734952048 0.36955734952048 0.86955734952048 78.960 > 11 30 Se 0.36955734952048 0.13044265047952 0.63044265047952 78.960 > 12 31 Se 0.13044265047952 0.36955734952048 0.63044265047952 78.960 > 13 32 Se 0.13044265047952 0.13044265047952 0.86955734952048 78.960 > 14 33 Se 0.61598661622669 0.61598661622669 0.38401338377331 78.960 > 7 34 Se 0.11598661622669 0.38401338377331 0.11598661622669 78.960 > 8 35 Se 0.88401338377331 0.61598661622669 0.11598661622669 78.960 > 9 36 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 > 10 37 Se 0.36955734952048 0.86955734952048 0.36955734952048 78.960 > 11 38 Se 0.36955734952048 0.63044265047952 0.13044265047952 78.960 > 12 39 Se 0.13044265047952 0.86955734952048 0.13044265047952 78.960 > 13 40 Se 0.13044265047952 0.63044265047952 0.36955734952048 78.960 > 14 41 Se 0.11598661622669 0.11598661622669 0.38401338377331 78.960 > 7 42 Se 0.61598661622669 0.88401338377331 0.11598661622669 78.960 > 8 43 Se 0.38401338377331 0.11598661622669 0.11598661622669 78.960 > 9 44 Se 0.88401338377331 0.88401338377331 0.38401338377331 78.960 > 10 45 Se 0.86955734952048 0.36955734952048 0.36955734952048 78.960 > 11 46 Se 0.86955734952048 0.13044265047952 0.13044265047952 78.960 > 12 47 Se 0.63044265047952 0.36955734952048 0.13044265047952 78.960 > 13 48 Se 0.63044265047952 0.13044265047952 0.36955734952048 78.960 > 14 49 Se 0.11598661622669 0.61598661622669 0.88401338377331 78.960 > 7 50 Se 0.61598661622669 0.38401338377331 0.61598661622669 78.960 > 8 51 Se 0.38401338377331 0.61598661622669 0.61598661622669 78.960 > 9 52 Se 0.88401338377331 0.38401338377331 0.88401338377331 78.960 > 10 53 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 > 11 54 Se 0.86955734952048 0.63044265047952 0.63044265047952 78.960 > 12 55 Se 0.63044265047952 0.86955734952048 0.63044265047952 78.960 > 13 56 Se 0.63044265047952 0.63044265047952 0.86955734952048 78.960 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 -------------------------- Born effective charges -------------------------- 1 Al 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 2 Al 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 3 Al 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 4 Al 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 5 Al 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 6 Cu 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 7 Se -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 8 Se -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 9 Se -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 10 Se -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 11 Se -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 12 Se -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 13 Se -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 14 Se -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4722/4722 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 188 Number of blocks in projector: 188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 103 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (188, 180), data: False |-- (85, 80), data: True |-- (103, 100), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.057 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.060 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4722/4722 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 188 Number of blocks in projector: 188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 103 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (188, 180), data: False |-- (85, 80), data: True |-- (103, 100), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:37]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.250587285000000 5.250587285000000 b 5.250587285000000 0.000000000000000 5.250587285000000 c 5.250587285000000 5.250587285000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 2 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 3 Al 0.10420205061944 0.63193264979352 0.63193264979352 26.982 4 Al 0.63193264979352 0.10420205061944 0.63193264979352 26.982 5 Al 0.63193264979352 0.63193264979352 0.10420205061944 26.982 6 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 7 Se 0.38401338377331 0.38401338377331 0.84795984868008 78.960 8 Se 0.38401338377331 0.84795984868008 0.38401338377331 78.960 9 Se 0.84795984868008 0.38401338377331 0.38401338377331 78.960 10 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 11 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 12 Se 0.39132795143857 0.86955734952048 0.86955734952048 78.960 13 Se 0.86955734952048 0.39132795143857 0.86955734952048 78.960 14 Se 0.86955734952048 0.86955734952048 0.39132795143857 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.501174570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501174570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501174570000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 1 2 Al 0.13193264979352 0.13193264979352 0.63193264979352 26.982 > 2 3 Al 0.63193264979352 0.86806735020648 0.86806735020648 26.982 > 3 4 Al 0.36806735020648 0.13193264979352 0.86806735020648 26.982 > 4 5 Al 0.86806735020648 0.86806735020648 0.63193264979352 26.982 > 5 6 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 1 7 Al 0.13193264979352 0.63193264979352 0.13193264979352 26.982 > 2 8 Al 0.63193264979352 0.36806735020648 0.36806735020648 26.982 > 3 9 Al 0.36806735020648 0.63193264979352 0.36806735020648 26.982 > 4 10 Al 0.86806735020648 0.36806735020648 0.13193264979352 26.982 > 5 11 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.63193264979352 0.13193264979352 0.13193264979352 26.982 > 2 13 Al 0.13193264979352 0.86806735020648 0.36806735020648 26.982 > 3 14 Al 0.86806735020648 0.13193264979352 0.36806735020648 26.982 > 4 15 Al 0.36806735020648 0.86806735020648 0.13193264979352 26.982 > 5 16 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 1 17 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 > 2 18 Al 0.13193264979352 0.36806735020648 0.86806735020648 26.982 > 3 19 Al 0.86806735020648 0.63193264979352 0.86806735020648 26.982 > 4 20 Al 0.36806735020648 0.36806735020648 0.63193264979352 26.982 > 5 21 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 21 22 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 21 23 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 21 24 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 21 25 Se 0.61598661622669 0.11598661622669 0.88401338377331 78.960 > 25 26 Se 0.11598661622669 0.88401338377331 0.61598661622669 78.960 > 26 27 Se 0.88401338377331 0.11598661622669 0.61598661622669 78.960 > 27 28 Se 0.38401338377331 0.88401338377331 0.88401338377331 78.960 > 28 29 Se 0.36955734952048 0.36955734952048 0.86955734952048 78.960 > 29 30 Se 0.36955734952048 0.13044265047952 0.63044265047952 78.960 > 30 31 Se 0.13044265047952 0.36955734952048 0.63044265047952 78.960 > 31 32 Se 0.13044265047952 0.13044265047952 0.86955734952048 78.960 > 32 33 Se 0.61598661622669 0.61598661622669 0.38401338377331 78.960 > 25 34 Se 0.11598661622669 0.38401338377331 0.11598661622669 78.960 > 26 35 Se 0.88401338377331 0.61598661622669 0.11598661622669 78.960 > 27 36 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 > 28 37 Se 0.36955734952048 0.86955734952048 0.36955734952048 78.960 > 29 38 Se 0.36955734952048 0.63044265047952 0.13044265047952 78.960 > 30 39 Se 0.13044265047952 0.86955734952048 0.13044265047952 78.960 > 31 40 Se 0.13044265047952 0.63044265047952 0.36955734952048 78.960 > 32 41 Se 0.11598661622669 0.11598661622669 0.38401338377331 78.960 > 25 42 Se 0.61598661622669 0.88401338377331 0.11598661622669 78.960 > 26 43 Se 0.38401338377331 0.11598661622669 0.11598661622669 78.960 > 27 44 Se 0.88401338377331 0.88401338377331 0.38401338377331 78.960 > 28 45 Se 0.86955734952048 0.36955734952048 0.36955734952048 78.960 > 29 46 Se 0.86955734952048 0.13044265047952 0.13044265047952 78.960 > 30 47 Se 0.63044265047952 0.36955734952048 0.13044265047952 78.960 > 31 48 Se 0.63044265047952 0.13044265047952 0.36955734952048 78.960 > 32 49 Se 0.11598661622669 0.61598661622669 0.88401338377331 78.960 > 25 50 Se 0.61598661622669 0.38401338377331 0.61598661622669 78.960 > 26 51 Se 0.38401338377331 0.61598661622669 0.61598661622669 78.960 > 27 52 Se 0.88401338377331 0.38401338377331 0.88401338377331 78.960 > 28 53 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 > 29 54 Se 0.86955734952048 0.63044265047952 0.63044265047952 78.960 > 30 55 Se 0.63044265047952 0.86955734952048 0.63044265047952 78.960 > 31 56 Se 0.63044265047952 0.63044265047952 0.86955734952048 78.960 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 -------------------------- Born effective charges -------------------------- 1 Al 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 2 Al 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 3 Al 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 4 Al 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 5 Al 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 6 Cu 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 7 Se -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 8 Se -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 9 Se -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 10 Se -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 11 Se -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 12 Se -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 13 Se -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 14 Se -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000144 (xyz) 0.00000144 (xyz) 0.00000144 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:29:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:40]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.250587285000000 5.250587285000000 b 5.250587285000000 0.000000000000000 5.250587285000000 c 5.250587285000000 5.250587285000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 2 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 3 Al 0.10420205061944 0.63193264979352 0.63193264979352 26.982 4 Al 0.63193264979352 0.10420205061944 0.63193264979352 26.982 5 Al 0.63193264979352 0.63193264979352 0.10420205061944 26.982 6 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 7 Se 0.38401338377331 0.38401338377331 0.84795984868008 78.960 8 Se 0.38401338377331 0.84795984868008 0.38401338377331 78.960 9 Se 0.84795984868008 0.38401338377331 0.38401338377331 78.960 10 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 11 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 12 Se 0.39132795143857 0.86955734952048 0.86955734952048 78.960 13 Se 0.86955734952048 0.39132795143857 0.86955734952048 78.960 14 Se 0.86955734952048 0.86955734952048 0.39132795143857 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.501174570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501174570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501174570000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 1 2 Al 0.13193264979352 0.13193264979352 0.63193264979352 26.982 > 2 3 Al 0.63193264979352 0.86806735020648 0.86806735020648 26.982 > 3 4 Al 0.36806735020648 0.13193264979352 0.86806735020648 26.982 > 4 5 Al 0.86806735020648 0.86806735020648 0.63193264979352 26.982 > 5 6 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 1 7 Al 0.13193264979352 0.63193264979352 0.13193264979352 26.982 > 2 8 Al 0.63193264979352 0.36806735020648 0.36806735020648 26.982 > 3 9 Al 0.36806735020648 0.63193264979352 0.36806735020648 26.982 > 4 10 Al 0.86806735020648 0.36806735020648 0.13193264979352 26.982 > 5 11 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 1 12 Al 0.63193264979352 0.13193264979352 0.13193264979352 26.982 > 2 13 Al 0.13193264979352 0.86806735020648 0.36806735020648 26.982 > 3 14 Al 0.86806735020648 0.13193264979352 0.36806735020648 26.982 > 4 15 Al 0.36806735020648 0.86806735020648 0.13193264979352 26.982 > 5 16 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 1 17 Al 0.63193264979352 0.63193264979352 0.63193264979352 26.982 > 2 18 Al 0.13193264979352 0.36806735020648 0.86806735020648 26.982 > 3 19 Al 0.86806735020648 0.63193264979352 0.86806735020648 26.982 > 4 20 Al 0.36806735020648 0.36806735020648 0.63193264979352 26.982 > 5 21 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 21 22 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 21 23 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 21 24 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 21 25 Se 0.61598661622669 0.11598661622669 0.88401338377331 78.960 > 25 26 Se 0.11598661622669 0.88401338377331 0.61598661622669 78.960 > 26 27 Se 0.88401338377331 0.11598661622669 0.61598661622669 78.960 > 27 28 Se 0.38401338377331 0.88401338377331 0.88401338377331 78.960 > 28 29 Se 0.36955734952048 0.36955734952048 0.86955734952048 78.960 > 29 30 Se 0.36955734952048 0.13044265047952 0.63044265047952 78.960 > 30 31 Se 0.13044265047952 0.36955734952048 0.63044265047952 78.960 > 31 32 Se 0.13044265047952 0.13044265047952 0.86955734952048 78.960 > 32 33 Se 0.61598661622669 0.61598661622669 0.38401338377331 78.960 > 25 34 Se 0.11598661622669 0.38401338377331 0.11598661622669 78.960 > 26 35 Se 0.88401338377331 0.61598661622669 0.11598661622669 78.960 > 27 36 Se 0.38401338377331 0.38401338377331 0.38401338377331 78.960 > 28 37 Se 0.36955734952048 0.86955734952048 0.36955734952048 78.960 > 29 38 Se 0.36955734952048 0.63044265047952 0.13044265047952 78.960 > 30 39 Se 0.13044265047952 0.86955734952048 0.13044265047952 78.960 > 31 40 Se 0.13044265047952 0.63044265047952 0.36955734952048 78.960 > 32 41 Se 0.11598661622669 0.11598661622669 0.38401338377331 78.960 > 25 42 Se 0.61598661622669 0.88401338377331 0.11598661622669 78.960 > 26 43 Se 0.38401338377331 0.11598661622669 0.11598661622669 78.960 > 27 44 Se 0.88401338377331 0.88401338377331 0.38401338377331 78.960 > 28 45 Se 0.86955734952048 0.36955734952048 0.36955734952048 78.960 > 29 46 Se 0.86955734952048 0.13044265047952 0.13044265047952 78.960 > 30 47 Se 0.63044265047952 0.36955734952048 0.13044265047952 78.960 > 31 48 Se 0.63044265047952 0.13044265047952 0.36955734952048 78.960 > 32 49 Se 0.11598661622669 0.61598661622669 0.88401338377331 78.960 > 25 50 Se 0.61598661622669 0.38401338377331 0.61598661622669 78.960 > 26 51 Se 0.38401338377331 0.61598661622669 0.61598661622669 78.960 > 27 52 Se 0.88401338377331 0.38401338377331 0.88401338377331 78.960 > 28 53 Se 0.86955734952048 0.86955734952048 0.86955734952048 78.960 > 29 54 Se 0.86955734952048 0.63044265047952 0.63044265047952 78.960 > 30 55 Se 0.63044265047952 0.86955734952048 0.63044265047952 78.960 > 31 56 Se 0.63044265047952 0.63044265047952 0.86955734952048 78.960 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 0.0000000 0.0000000 0.0000000 9.0548800 -------------------------- Born effective charges -------------------------- 1 Al 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 0.0000000 0.0000000 0.0000000 3.0781999 2 Al 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 0.3430025 0.3430025 0.3430025 3.0891953 3 Al 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 4 Al 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 -0.3430025 0.3430025 -0.3430025 3.0891953 5 Al 3.0891953 0.3430025 -0.3430025 0.3430025 3.0891953 -0.3430025 -0.3430025 -0.3430025 3.0891953 6 Cu 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 0.0000000 0.0000000 0.0000000 0.6105096 7 Se -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 8 Se -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 0.4696149 -0.4696149 0.4696149 -2.1824668 9 Se -2.1824668 0.4696149 0.4696149 0.4696149 -2.1824668 -0.4696149 0.4696149 -0.4696149 -2.1824668 10 Se -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 -0.4696149 -0.4696149 -0.4696149 -2.1824668 11 Se -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 -0.0104262 -0.0104262 -0.0104262 -1.8289060 12 Se -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 13 Se -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 0.0104262 -0.0104262 0.0104262 -1.8289060 14 Se -1.8289060 -0.0104262 0.0104262 -0.0104262 -1.8289060 0.0104262 0.0104262 0.0104262 -1.8289060 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000144 (xyz) 0.00000144 (xyz) 0.00000144 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 2.690 ( -0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 -0.000) 0.000 2.690 ( -0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 -0.000) 0.000 3.256 ( -0.000 0.000 0.000) 0.000 3.543 ( -0.000 -0.000 0.000) 0.000 3.543 ( -0.000 0.000 -0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( -0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 -0.000) 0.000 4.048 ( -0.000 0.000 -0.000) 0.000 4.048 ( 0.000 -0.000 -0.000) 0.000 5.227 ( 0.000 0.000 -0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 -0.000) 0.000 6.321 ( 0.000 0.000 -0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 -0.000) 0.000 6.569 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.665 ( 0.000 0.000 0.000) 0.000 7.665 ( 0.000 -0.000 -0.000) 0.000 7.665 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 -0.000) 0.000 7.795 ( -0.000 -0.000 -0.000) 0.000 8.460 ( -0.000 0.000 -0.000) 0.000 8.460 ( -0.000 0.000 0.000) 0.000 8.460 ( -0.000 0.000 0.000) 0.000 9.226 ( -0.000 0.000 0.000) 0.000 9.226 ( 0.000 0.000 -0.000) 0.000 9.226 ( 0.000 0.000 -0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 11.613 ( -0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -11.871 11.871 11.871) 20.561 0.437 ( -11.871 11.871 11.871) 20.561 1.144 ( -31.528 31.528 31.528) 54.607 2.385 ( 2.787 -2.787 -2.787) 4.827 2.396 ( 3.346 -3.346 -3.346) 5.796 2.396 ( 3.346 -3.346 -3.346) 5.796 2.699 ( -1.143 1.143 1.143) 1.979 2.699 ( -1.143 1.143 1.143) 1.979 2.744 ( -2.890 2.890 2.890) 5.006 3.240 ( -0.751 0.751 0.751) 1.301 3.240 ( -0.751 0.751 0.751) 1.301 3.392 ( -6.015 6.015 6.015) 10.418 3.639 ( -3.589 3.589 3.589) 6.217 3.639 ( -3.589 3.589 3.589) 6.217 3.699 ( -4.546 4.546 4.546) 7.874 3.699 ( -4.546 4.546 4.546) 7.874 3.702 ( -4.091 4.091 4.091) 7.085 4.120 ( -3.681 3.681 3.681) 6.375 4.120 ( -3.681 3.681 3.681) 6.375 5.183 ( 2.867 -2.867 -2.867) 4.966 5.209 ( 1.036 -1.036 -1.036) 1.794 5.209 ( 1.036 -1.036 -1.036) 1.794 6.264 ( 3.063 -3.063 -3.063) 5.305 6.287 ( 1.868 -1.868 -1.868) 3.235 6.287 ( 1.868 -1.868 -1.868) 3.235 6.494 ( 4.233 -4.233 -4.233) 7.331 7.191 ( 0.064 -0.064 -0.064) 0.111 7.641 ( 1.292 -1.292 -1.292) 2.237 7.658 ( 1.181 -1.181 -1.181) 2.045 7.658 ( 1.181 -1.181 -1.181) 2.045 7.808 ( -1.595 1.595 1.595) 2.762 7.808 ( -1.595 1.595 1.595) 2.762 8.454 ( 0.340 -0.340 -0.340) 0.589 8.454 ( 0.340 -0.340 -0.340) 0.589 8.674 ( -1.824 1.824 1.824) 3.160 9.205 ( 0.969 -0.969 -0.969) 1.678 9.205 ( 0.969 -0.969 -0.969) 1.678 10.841 ( 2.187 -2.187 -2.187) 3.788 11.313 ( 4.671 -4.671 -4.671) 8.091 11.463 ( 8.221 -8.221 -8.221) 14.239 11.463 ( 8.221 -8.221 -8.221) 14.239 11.586 ( 4.109 -4.109 -4.109) 7.117 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -10.277 10.277 10.277) 17.800 0.836 ( -10.277 10.277 10.277) 17.800 2.205 ( 6.581 -6.581 -6.581) 11.399 2.205 ( 6.581 -6.581 -6.581) 11.399 2.230 ( -28.827 28.827 28.827) 49.929 2.272 ( 3.181 -3.181 -3.181) 5.510 2.760 ( -1.666 1.666 1.666) 2.886 2.760 ( -1.666 1.666 1.666) 2.886 2.892 ( -5.197 5.197 5.197) 9.002 3.364 ( -5.864 5.864 5.864) 10.156 3.364 ( -5.864 5.864 5.864) 10.156 3.670 ( -8.867 8.867 8.867) 15.358 3.763 ( -3.517 3.517 3.517) 6.092 3.763 ( -3.517 3.517 3.517) 6.092 3.874 ( -5.035 5.035 5.035) 8.721 3.908 ( -6.378 6.378 6.378) 11.047 3.908 ( -6.378 6.378 6.378) 11.047 4.269 ( -4.051 4.051 4.051) 7.016 4.269 ( -4.051 4.051 4.051) 7.016 5.020 ( 6.445 -6.445 -6.445) 11.162 5.153 ( 2.088 -2.088 -2.088) 3.617 5.153 ( 2.088 -2.088 -2.088) 3.617 6.122 ( 4.570 -4.570 -4.570) 7.915 6.196 ( 3.065 -3.065 -3.065) 5.309 6.196 ( 3.065 -3.065 -3.065) 5.309 6.275 ( 7.736 -7.736 -7.736) 13.399 7.191 ( -0.073 0.073 0.073) 0.127 7.569 ( 3.269 -3.269 -3.269) 5.661 7.569 ( 3.269 -3.269 -3.269) 5.661 7.581 ( 1.876 -1.876 -1.876) 3.249 7.930 ( -4.800 4.800 4.800) 8.313 7.930 ( -4.800 4.800 4.800) 8.313 8.436 ( 0.716 -0.716 -0.716) 1.240 8.436 ( 0.716 -0.716 -0.716) 1.240 8.761 ( -2.877 2.877 2.877) 4.984 9.182 ( -0.232 0.232 0.232) 0.402 9.182 ( -0.232 0.232 0.232) 0.402 10.740 ( 3.200 -3.200 -3.200) 5.542 11.054 ( 14.057 -14.057 -14.057) 24.348 11.054 ( 14.057 -14.057 -14.057) 24.348 11.092 ( 7.188 -7.188 -7.188) 12.449 11.401 ( 5.646 -5.646 -5.646) 9.779 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -7.366 7.366 7.366) 12.758 1.156 ( -7.366 7.366 7.366) 12.758 1.974 ( 5.776 -5.776 -5.776) 10.004 1.974 ( 5.776 -5.776 -5.776) 10.004 2.177 ( 1.934 -1.934 -1.934) 3.350 2.805 ( -0.871 0.871 0.871) 1.509 2.805 ( -0.871 0.871 0.871) 1.509 3.014 ( -7.123 7.123 7.123) 12.337 3.241 ( -21.211 21.211 21.211) 36.739 3.584 ( -5.214 5.214 5.214) 9.031 3.584 ( -5.214 5.214 5.214) 9.031 3.891 ( -3.581 3.581 3.581) 6.202 3.891 ( -3.581 3.581 3.581) 6.202 3.968 ( -6.681 6.681 6.681) 11.571 4.029 ( -3.255 3.255 3.255) 5.637 4.112 ( -4.482 4.482 4.482) 7.763 4.112 ( -4.482 4.482 4.482) 7.763 4.378 ( -1.873 1.873 1.873) 3.244 4.378 ( -1.873 1.873 1.873) 3.244 4.713 ( 10.580 -10.580 -10.580) 18.326 5.070 ( 2.232 -2.232 -2.232) 3.866 5.070 ( 2.232 -2.232 -2.232) 3.866 5.970 ( 3.433 -3.433 -3.433) 5.946 5.986 ( 7.441 -7.441 -7.441) 12.888 6.089 ( 2.578 -2.578 -2.578) 4.466 6.089 ( 2.578 -2.578 -2.578) 4.466 7.194 ( -0.061 0.061 0.061) 0.106 7.459 ( 2.463 -2.463 -2.463) 4.266 7.459 ( 2.463 -2.463 -2.463) 4.266 7.520 ( 1.366 -1.366 -1.366) 2.366 8.114 ( -5.014 5.014 5.014) 8.684 8.114 ( -5.014 5.014 5.014) 8.684 8.392 ( 1.901 -1.901 -1.901) 3.293 8.392 ( 1.901 -1.901 -1.901) 3.293 8.862 ( -2.426 2.426 2.426) 4.203 9.264 ( -4.520 4.520 4.520) 7.829 9.264 ( -4.520 4.520 4.520) 7.829 10.522 ( 14.453 -14.453 -14.453) 25.034 10.522 ( 14.453 -14.453 -14.453) 25.034 10.636 ( 2.251 -2.251 -2.251) 3.899 10.846 ( 5.857 -5.857 -5.857) 10.145 11.224 ( 3.757 -3.757 -3.757) 6.507 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 -0.000 -0.000) 0.000 1.308 ( 0.000 -0.000 -0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 2.142 ( -0.000 0.000 0.000) 0.000 2.821 ( -0.000 0.000 0.000) 0.000 2.821 ( -0.000 0.000 0.000) 0.000 3.116 ( -0.000 0.000 0.000) 0.000 3.681 ( -0.000 0.000 0.000) 0.000 3.681 ( -0.000 0.000 0.000) 0.000 3.845 ( 0.000 -0.000 -0.000) 0.000 3.974 ( -0.000 0.000 0.000) 0.000 3.974 ( -0.000 0.000 0.000) 0.000 4.018 ( -0.000 0.000 0.000) 0.000 4.089 ( -0.000 0.000 0.000) 0.000 4.195 ( -0.000 0.000 0.000) 0.000 4.195 ( -0.000 0.000 0.000) 0.000 4.408 ( -0.000 0.000 0.000) 0.000 4.408 ( -0.000 0.000 0.000) 0.000 4.423 ( -0.000 0.000 0.000) 0.000 5.024 ( -0.000 0.000 0.000) 0.000 5.024 ( -0.000 0.000 0.000) 0.000 5.833 ( -0.000 0.000 0.000) 0.000 5.905 ( -0.000 0.000 0.000) 0.000 6.038 ( -0.000 0.000 0.000) 0.000 6.038 ( -0.000 0.000 0.000) 0.000 7.195 ( -0.000 0.000 0.000) 0.000 7.413 ( -0.000 0.000 0.000) 0.000 7.413 ( -0.000 0.000 0.000) 0.000 7.494 ( -0.000 0.000 0.000) 0.000 8.242 ( -0.000 0.000 0.000) 0.000 8.242 ( -0.000 0.000 0.000) 0.000 8.321 ( 0.000 -0.000 -0.000) 0.000 8.321 ( 0.000 -0.000 -0.000) 0.000 8.910 ( -0.000 0.000 0.000) 0.000 9.404 ( -0.000 0.000 0.000) 0.000 9.404 ( -0.000 0.000 0.000) 0.000 10.196 ( -0.000 0.000 0.000) 0.000 10.196 ( -0.000 0.000 0.000) 0.000 10.596 ( -0.000 0.000 0.000) 0.000 10.730 ( -0.000 0.000 0.000) 0.000 11.155 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 -0.000 29.000) 29.000 0.713 ( 0.000 -0.000 29.000) 29.000 1.105 ( 0.000 -0.000 45.253) 45.253 2.377 ( -0.000 0.000 -2.605) 2.605 2.377 ( -0.000 0.000 -2.605) 2.605 2.516 ( 0.000 -0.000 5.986) 5.986 2.679 ( -0.000 0.000 -0.911) 0.911 2.719 ( 0.000 -0.000 2.554) 2.554 2.719 ( 0.000 -0.000 2.554) 2.554 3.174 ( -0.000 0.000 -0.216) 0.216 3.343 ( 0.000 -0.000 4.395) 4.395 3.343 ( 0.000 -0.000 4.395) 4.395 3.546 ( 0.000 -0.000 0.195) 0.195 3.637 ( 0.000 -0.000 1.243) 1.243 3.777 ( 0.000 -0.000 12.750) 12.750 3.777 ( 0.000 -0.000 12.895) 12.895 3.777 ( 0.000 -0.000 12.895) 12.895 4.045 ( -0.000 0.000 -0.224) 0.224 4.238 ( 0.000 -0.000 13.921) 13.921 5.167 ( -0.000 0.000 -5.580) 5.580 5.203 ( -0.000 0.000 -2.120) 2.120 5.203 ( -0.000 0.000 -2.120) 2.120 6.244 ( -0.000 0.000 -6.252) 6.252 6.277 ( -0.000 0.000 -3.597) 3.597 6.277 ( -0.000 0.000 -3.597) 3.597 6.470 ( -0.000 0.000 -8.338) 8.338 7.191 ( 0.000 -0.000 0.020) 0.020 7.653 ( -0.000 0.000 -0.909) 0.909 7.671 ( 0.000 -0.000 0.704) 0.704 7.671 ( 0.000 -0.000 0.704) 0.704 7.779 ( -0.000 0.000 -1.355) 1.355 7.802 ( 0.000 -0.000 1.024) 1.024 8.468 ( 0.000 -0.000 0.774) 0.774 8.468 ( 0.000 -0.000 0.774) 0.774 8.683 ( 0.000 -0.000 3.342) 3.342 9.203 ( -0.000 0.000 -1.865) 1.865 9.203 ( -0.000 0.000 -1.865) 1.865 10.817 ( -0.000 0.000 -6.001) 6.001 11.282 ( -0.000 0.000 -9.894) 9.894 11.435 ( -0.000 0.000 -14.623) 14.623 11.435 ( -0.000 0.000 -14.623) 14.623 11.486 ( -0.000 0.000 -13.493) 13.493 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 4.662 -4.662 29.090) 29.827 1.056 ( -0.733 0.733 25.669) 25.690 1.967 ( -22.151 22.151 33.801) 46.085 2.285 ( 5.385 -5.385 0.972) 7.677 2.300 ( 4.745 -4.745 -1.033) 6.790 2.480 ( 8.315 -8.315 5.595) 13.022 2.730 ( -3.117 3.117 2.618) 5.127 2.794 ( -1.241 1.241 5.613) 5.881 2.821 ( -4.194 4.194 5.046) 7.787 3.225 ( -3.010 3.010 3.564) 5.552 3.368 ( -1.178 1.178 3.689) 4.047 3.517 ( -8.653 8.653 4.472) 13.029 3.653 ( -5.638 5.638 0.820) 8.016 3.731 ( -6.182 6.182 2.069) 8.983 3.890 ( 1.759 -1.759 12.936) 13.173 3.965 ( -1.126 1.126 14.296) 14.384 3.994 ( -2.041 2.041 15.565) 15.830 4.110 ( -5.229 5.229 -0.037) 7.395 4.406 ( 0.486 -0.486 13.724) 13.742 5.050 ( 3.052 -3.052 -8.255) 9.315 5.152 ( 1.339 -1.339 -3.865) 4.304 5.159 ( 0.974 -0.974 -3.337) 3.610 6.126 ( 2.312 -2.312 -8.105) 8.740 6.207 ( 1.582 -1.582 -4.608) 5.122 6.208 ( 1.561 -1.561 -4.515) 5.026 6.298 ( 4.048 -4.048 -11.745) 13.066 7.192 ( 0.037 -0.037 0.257) 0.262 7.602 ( 2.336 -2.336 -1.642) 3.688 7.613 ( 4.141 -4.141 -0.455) 5.874 7.651 ( 2.793 -2.793 -0.373) 3.968 7.822 ( -4.474 4.474 0.799) 6.378 7.908 ( -4.997 4.997 5.608) 9.022 8.458 ( 1.773 -1.773 1.353) 2.849 8.475 ( 0.571 -0.571 1.638) 1.827 8.742 ( -1.443 1.443 3.558) 4.102 9.175 ( 0.002 -0.002 -1.210) 1.210 9.175 ( -0.044 0.044 -1.688) 1.689 10.703 ( 0.988 -0.988 -10.905) 10.994 11.065 ( 5.531 -5.531 -18.272) 19.876 11.130 ( 7.698 -7.698 -19.898) 22.681 11.151 ( 5.747 -5.747 -13.412) 15.682 11.325 ( -0.058 0.058 -15.221) 15.221 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.040 -0.040 25.787) 25.787 1.332 ( 0.801 -0.801 19.515) 19.548 2.123 ( 8.494 -8.494 -1.568) 12.114 2.134 ( 8.000 -8.000 5.961) 12.788 2.339 ( 8.375 -8.375 6.854) 13.684 2.799 ( -8.843 8.843 8.024) 14.859 2.858 ( 1.189 -1.189 4.957) 5.234 2.869 ( -8.403 8.403 11.760) 16.719 3.053 ( -11.306 11.306 14.182) 21.373 3.412 ( -8.694 8.694 3.473) 12.776 3.507 ( -5.810 5.810 2.311) 8.536 3.776 ( -7.745 7.745 2.938) 11.340 3.802 ( -5.749 5.749 1.304) 8.234 3.924 ( -6.572 6.572 2.346) 9.586 3.999 ( 0.812 -0.812 10.278) 10.342 4.118 ( -1.640 1.640 5.154) 5.652 4.219 ( -1.239 1.239 14.292) 14.399 4.279 ( -5.101 5.101 6.181) 9.499 4.512 ( 2.637 -2.637 9.088) 9.823 4.818 ( 7.495 -7.495 -9.655) 14.338 5.054 ( 1.463 -1.463 -6.137) 6.477 5.082 ( 1.577 -1.577 -4.055) 4.628 5.967 ( 2.371 -2.371 -8.111) 8.776 6.029 ( 5.671 -5.671 -11.695) 14.181 6.107 ( 2.078 -2.078 -4.107) 5.050 6.111 ( 2.050 -2.050 -3.558) 4.590 7.194 ( 0.058 -0.058 0.173) 0.192 7.512 ( 3.968 -3.968 1.021) 5.704 7.515 ( 2.986 -2.986 -1.968) 4.660 7.567 ( 3.213 -3.213 -0.160) 4.547 7.975 ( -6.399 6.399 1.805) 9.228 8.122 ( -4.920 4.920 8.186) 10.744 8.412 ( 3.101 -3.101 0.539) 4.419 8.472 ( 2.009 -2.009 2.208) 3.599 8.831 ( -2.561 2.561 2.779) 4.565 9.206 ( -3.448 3.448 1.634) 5.143 9.216 ( -3.304 3.304 3.068) 5.589 10.476 ( 3.636 -3.636 -22.527) 23.107 10.638 ( 11.674 -11.674 -21.481) 27.093 10.686 ( 6.116 -6.116 -11.094) 14.068 10.889 ( 4.815 -4.815 -9.986) 12.086 11.152 ( -0.173 0.173 -12.849) 12.851 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 5.858 -5.858 7.062) 10.886 1.491 ( 1.864 -1.864 23.925) 24.070 1.933 ( 5.546 -5.546 2.310) 8.176 2.039 ( 8.336 -8.336 11.973) 16.802 2.261 ( 5.433 -5.433 7.551) 10.773 2.868 ( 2.143 -2.143 3.752) 4.823 2.886 ( 1.300 -1.300 6.066) 6.339 3.056 ( -3.409 3.409 -2.363) 5.369 3.509 ( -9.052 9.052 -4.130) 13.451 3.619 ( -2.974 2.974 -3.231) 5.304 3.756 ( -8.012 8.012 11.493) 16.139 3.920 ( -3.123 3.123 -1.664) 4.720 3.941 ( -6.779 6.779 3.440) 10.186 4.058 ( -2.691 2.691 0.426) 3.829 4.060 ( 1.535 -1.535 1.314) 2.538 4.192 ( -1.790 1.790 1.695) 3.046 4.297 ( 7.158 -7.158 0.725) 10.148 4.447 ( -1.178 1.178 7.913) 8.087 4.468 ( 4.626 -4.626 3.233) 7.298 4.562 ( 6.012 -6.012 2.460) 8.852 4.972 ( -1.216 1.216 -5.553) 5.814 5.009 ( 0.349 -0.349 -3.005) 3.045 5.816 ( 1.227 -1.227 -5.869) 6.120 5.862 ( -0.305 0.305 -5.002) 5.020 6.034 ( 0.576 -0.576 -1.882) 2.050 6.049 ( 0.723 -0.723 -0.687) 1.232 7.194 ( 0.030 -0.030 -0.009) 0.043 7.432 ( 2.017 -2.017 -0.920) 2.998 7.469 ( 2.240 -2.240 4.662) 5.636 7.514 ( 1.354 -1.354 0.641) 2.020 8.142 ( -5.849 5.849 0.888) 8.319 8.236 ( 1.226 -1.226 -3.094) 3.547 8.382 ( 0.709 -0.709 8.011) 8.074 8.419 ( 4.392 -4.392 1.734) 6.449 8.904 ( -0.967 0.967 1.174) 1.802 9.370 ( -4.747 4.747 3.993) 7.811 9.376 ( -3.555 3.555 2.908) 5.807 10.125 ( 0.576 -0.576 -14.127) 14.151 10.166 ( 5.362 -5.362 -15.606) 17.351 10.544 ( -0.933 0.933 -5.862) 6.008 10.721 ( 0.867 -0.867 -4.891) 5.042 11.053 ( -2.741 2.741 -9.056) 9.850 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 10.690 -10.690 -5.154) 15.972 1.590 ( 12.831 -12.831 19.586) 26.699 1.939 ( -0.765 0.765 5.234) 5.345 2.088 ( 1.480 -1.480 17.403) 17.528 2.257 ( 2.516 -2.516 7.561) 8.357 2.849 ( 2.902 -2.902 3.187) 5.196 2.904 ( 3.476 -3.476 5.933) 7.705 3.011 ( 1.025 -1.025 -9.559) 9.668 3.432 ( 9.239 -9.239 -17.267) 21.654 3.542 ( 1.991 -1.991 -11.368) 11.711 3.598 ( 8.464 -8.464 -11.825) 16.826 3.911 ( 0.773 -0.773 -2.361) 2.602 3.927 ( 5.372 -5.372 -1.239) 7.698 4.048 ( 2.744 -2.744 -2.897) 4.843 4.061 ( 1.863 -1.863 -1.488) 3.026 4.215 ( 2.417 -2.417 1.149) 3.606 4.256 ( 5.491 -5.491 2.533) 8.168 4.400 ( 3.609 -3.609 2.097) 5.518 4.504 ( 2.966 -2.966 5.133) 6.629 4.618 ( -5.945 5.945 10.306) 13.300 4.997 ( -4.442 4.442 -2.226) 6.664 5.016 ( -2.699 2.699 -0.525) 3.852 5.862 ( -6.700 6.700 0.926) 9.520 5.888 ( -4.601 4.601 -0.068) 6.507 6.047 ( -2.235 2.235 0.566) 3.212 6.067 ( -1.642 1.642 1.706) 2.881 7.193 ( -0.014 0.014 -0.060) 0.063 7.413 ( -0.976 0.976 0.007) 1.380 7.516 ( 0.349 -0.349 8.055) 8.070 7.518 ( -0.474 0.474 1.621) 1.754 8.085 ( 3.504 -3.504 -9.062) 10.329 8.238 ( 0.985 -0.985 -0.287) 1.422 8.333 ( 1.434 -1.434 0.814) 2.185 8.477 ( 1.018 -1.018 8.059) 8.187 8.891 ( 1.980 -1.980 -1.231) 3.059 9.308 ( 4.113 -4.113 -5.942) 8.315 9.326 ( 5.774 -5.774 -5.012) 9.581 10.239 ( -15.863 15.863 2.629) 22.587 10.299 ( -14.681 14.681 6.328) 21.704 10.569 ( -4.736 4.736 -1.024) 6.775 10.756 ( -5.435 5.435 1.134) 7.770 11.074 ( -6.472 6.472 -5.858) 10.867 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 11.581 -11.581 -7.827) 18.152 1.395 ( 19.173 -19.173 13.873) 30.458 2.052 ( -4.998 4.998 1.874) 7.313 2.301 ( -0.377 0.377 14.850) 14.860 2.312 ( -0.140 0.140 5.753) 5.757 2.605 ( 22.604 -22.604 -17.081) 36.244 2.804 ( 3.680 -3.680 2.178) 5.642 2.863 ( 5.432 -5.432 -1.002) 7.747 2.944 ( 6.960 -6.960 -3.915) 10.593 3.318 ( 3.467 -3.467 -11.339) 12.354 3.366 ( 1.346 -1.346 -11.729) 11.882 3.782 ( 6.309 -6.309 -0.658) 8.946 3.849 ( 3.093 -3.093 -0.366) 4.389 3.872 ( 8.501 -8.501 -2.721) 12.326 3.946 ( 5.421 -5.421 -2.214) 7.979 4.050 ( 9.533 -9.533 -1.281) 13.542 4.096 ( 7.559 -7.559 0.049) 10.691 4.277 ( 5.460 -5.460 -1.900) 7.952 4.437 ( 5.748 -5.748 1.648) 8.294 4.913 ( -8.037 8.037 5.121) 12.467 5.095 ( -4.262 4.262 -0.130) 6.029 5.099 ( -3.523 3.523 0.547) 5.012 6.020 ( -6.411 6.411 0.922) 9.113 6.120 ( -10.123 10.123 3.113) 14.651 6.135 ( -3.828 3.828 1.154) 5.535 6.151 ( -3.223 3.223 1.742) 4.879 7.192 ( 0.052 -0.052 -0.041) 0.085 7.474 ( -3.758 3.758 0.255) 5.321 7.566 ( -1.628 1.628 1.622) 2.817 7.626 ( -0.453 0.453 9.036) 9.059 7.891 ( 2.669 -2.669 -9.796) 10.499 8.085 ( 8.014 -8.014 -0.835) 11.364 8.379 ( -2.527 2.527 -0.355) 3.591 8.509 ( 2.138 -2.138 4.056) 5.060 8.803 ( 3.168 -3.168 -1.971) 4.894 9.181 ( 1.668 -1.668 -2.002) 3.094 9.198 ( 1.208 -1.208 -0.967) 1.962 10.628 ( -7.417 7.417 -0.328) 10.494 10.741 ( -19.609 19.609 4.896) 28.160 10.853 ( -14.632 14.632 8.237) 22.273 10.969 ( -9.065 9.065 4.141) 13.472 11.213 ( -9.561 9.561 -3.586) 13.988 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 11.693 -11.693 0.000) 16.536 1.013 ( 20.747 -20.747 0.000) 29.340 1.746 ( 33.583 -33.583 0.000) 47.493 2.217 ( -7.663 7.663 -0.000) 10.837 2.377 ( -1.774 1.774 -0.000) 2.509 2.442 ( -0.038 0.038 -0.000) 0.053 2.727 ( 3.110 -3.110 0.000) 4.398 2.744 ( 2.113 -2.113 0.000) 2.988 2.802 ( 4.826 -4.826 0.000) 6.825 3.188 ( 1.102 -1.102 0.000) 1.558 3.288 ( -0.239 0.239 -0.000) 0.338 3.553 ( 11.373 -11.373 0.000) 16.084 3.695 ( 4.467 -4.467 0.000) 6.318 3.756 ( 4.587 -4.587 0.000) 6.487 3.785 ( 5.964 -5.964 0.000) 8.434 3.816 ( 8.677 -8.677 0.000) 12.271 3.890 ( 9.057 -9.057 0.000) 12.809 4.146 ( 3.915 -3.915 0.000) 5.536 4.286 ( 7.306 -7.306 0.000) 10.333 5.101 ( -5.477 5.477 -0.000) 7.746 5.175 ( -2.364 2.364 -0.000) 3.344 5.176 ( -2.427 2.427 -0.000) 3.433 6.175 ( -5.615 5.615 -0.000) 7.940 6.233 ( -3.442 3.442 -0.000) 4.868 6.239 ( -3.082 3.082 -0.000) 4.359 6.369 ( -8.277 8.277 -0.000) 11.706 7.190 ( 0.039 -0.039 0.000) 0.055 7.577 ( -4.260 4.260 -0.000) 6.025 7.619 ( -1.772 1.772 -0.000) 2.506 7.699 ( 1.147 -1.147 0.000) 1.622 7.777 ( -0.248 0.248 -0.000) 0.350 7.902 ( 6.151 -6.151 0.000) 8.699 8.425 ( -1.556 1.556 -0.000) 2.200 8.487 ( 1.502 -1.502 0.000) 2.124 8.717 ( 2.745 -2.745 0.000) 3.881 9.176 ( -1.259 1.259 -0.000) 1.781 9.196 ( -0.639 0.639 -0.000) 0.904 10.768 ( -4.742 4.742 -0.000) 6.706 11.178 ( -8.797 8.797 -0.000) 12.441 11.207 ( -15.949 15.949 -0.000) 22.556 11.285 ( -12.250 12.250 -0.000) 17.325 11.421 ( -9.249 9.249 -0.000) 13.080 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 -0.000 24.436) 24.436 1.356 ( 0.000 -0.000 24.436) 24.436 2.119 ( 0.000 -0.000 38.907) 38.907 2.385 ( 0.000 -0.000 2.425) 2.425 2.385 ( 0.000 -0.000 2.425) 2.425 2.696 ( 0.000 -0.000 8.391) 8.391 2.748 ( 0.000 -0.000 9.127) 9.127 2.837 ( 0.000 -0.000 8.184) 8.184 2.837 ( 0.000 -0.000 8.184) 8.184 3.330 ( 0.000 -0.000 11.853) 11.853 3.421 ( 0.000 -0.000 2.644) 2.644 3.421 ( 0.000 -0.000 2.644) 2.644 3.551 ( 0.000 -0.000 0.148) 0.148 3.677 ( 0.000 -0.000 1.966) 1.966 4.035 ( -0.000 0.000 -0.611) 0.611 4.092 ( 0.000 -0.000 13.467) 13.467 4.144 ( 0.000 -0.000 15.504) 15.504 4.144 ( 0.000 -0.000 15.504) 15.504 4.573 ( 0.000 -0.000 11.784) 11.784 4.967 ( -0.000 0.000 -11.186) 11.186 5.122 ( -0.000 0.000 -4.686) 4.686 5.122 ( -0.000 0.000 -4.686) 4.686 6.044 ( -0.000 0.000 -10.116) 10.116 6.164 ( -0.000 0.000 -5.398) 5.398 6.164 ( -0.000 0.000 -5.398) 5.398 6.190 ( -0.000 0.000 -14.382) 14.382 7.198 ( 0.000 -0.000 0.541) 0.541 7.626 ( -0.000 0.000 -1.223) 1.223 7.711 ( 0.000 -0.000 2.775) 2.775 7.711 ( 0.000 -0.000 2.775) 2.775 7.736 ( -0.000 0.000 -2.053) 2.053 7.884 ( 0.000 -0.000 6.936) 6.936 8.508 ( 0.000 -0.000 2.901) 2.901 8.508 ( 0.000 -0.000 2.901) 2.901 8.781 ( 0.000 -0.000 4.494) 4.494 9.145 ( -0.000 0.000 -2.648) 2.648 9.145 ( -0.000 0.000 -2.648) 2.648 10.536 ( -0.000 0.000 -19.359) 19.359 10.906 ( -0.000 0.000 -20.134) 20.134 10.952 ( -0.000 0.000 -24.774) 24.774 10.952 ( -0.000 0.000 -24.774) 24.774 11.190 ( -0.000 0.000 -8.556) 8.556 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.658 -2.658 25.187) 25.466 1.606 ( 1.720 -1.720 19.755) 19.904 2.320 ( 6.926 -6.926 1.288) 9.879 2.388 ( 2.649 -2.649 7.784) 8.639 2.658 ( 9.064 -9.064 8.271) 15.256 2.671 ( -7.786 7.786 16.740) 20.036 2.885 ( -3.470 3.470 15.148) 15.923 2.971 ( 0.736 -0.736 9.626) 9.682 3.059 ( -4.860 4.860 14.284) 15.851 3.374 ( 0.320 -0.320 8.539) 8.551 3.420 ( -1.691 1.691 0.965) 2.578 3.649 ( -7.576 7.576 7.523) 13.091 3.674 ( -5.718 5.718 0.858) 8.132 3.797 ( -7.023 7.023 3.254) 10.452 4.062 ( -2.694 2.694 -1.416) 4.065 4.188 ( 3.498 -3.498 10.793) 11.872 4.330 ( -1.736 1.736 11.828) 12.080 4.344 ( -1.525 1.525 11.690) 11.887 4.666 ( 1.537 -1.537 6.476) 6.831 4.803 ( 1.775 -1.775 -11.473) 11.744 5.026 ( 2.607 -2.607 -6.213) 7.224 5.052 ( 0.728 -0.728 -5.140) 5.242 5.898 ( 1.411 -1.411 -10.910) 11.091 5.979 ( 2.786 -2.786 -13.365) 13.933 6.089 ( 0.964 -0.964 -4.766) 4.957 6.094 ( 0.633 -0.633 -4.565) 4.652 7.202 ( 0.226 -0.226 0.543) 0.630 7.569 ( 2.975 -2.975 -1.093) 4.347 7.643 ( 3.198 -3.198 -0.315) 4.533 7.662 ( 5.253 -5.253 4.570) 8.722 7.852 ( -5.629 5.629 1.818) 8.165 8.089 ( -5.709 5.709 9.735) 12.648 8.523 ( 2.705 -2.705 4.365) 5.804 8.543 ( 0.871 -0.871 4.181) 4.359 8.825 ( -0.396 0.396 3.088) 3.138 9.142 ( -2.260 2.260 -0.466) 3.230 9.164 ( -3.347 3.347 0.880) 4.814 10.232 ( 1.776 -1.776 -27.517) 27.631 10.567 ( 6.232 -6.232 -25.882) 27.342 10.615 ( 2.252 -2.252 -17.380) 17.669 10.711 ( -2.426 2.426 -22.618) 22.877 11.071 ( 2.783 -2.783 -5.376) 6.663 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 6.936 -6.936 10.232) 14.175 1.857 ( 1.084 -1.084 26.456) 26.501 2.140 ( 8.240 -8.240 2.691) 11.959 2.413 ( 6.233 -6.233 12.703) 15.462 2.524 ( 8.627 -8.627 6.300) 13.731 2.836 ( -3.788 3.788 -1.455) 5.551 3.018 ( 3.939 -3.939 9.336) 10.871 3.085 ( 1.860 -1.860 7.577) 8.020 3.326 ( -4.857 4.857 3.200) 7.578 3.495 ( -3.560 3.560 -3.290) 6.014 3.682 ( -11.446 11.446 17.023) 23.491 3.806 ( -4.819 4.819 -0.781) 6.860 3.859 ( -3.217 3.217 4.655) 6.509 3.986 ( -4.503 4.503 1.736) 6.600 4.128 ( -4.252 4.252 0.084) 6.013 4.165 ( 5.051 -5.051 1.297) 7.260 4.422 ( 2.852 -2.852 1.870) 4.446 4.502 ( -2.712 2.712 7.584) 8.498 4.641 ( 2.767 -2.767 -4.034) 5.621 4.678 ( 3.435 -3.435 5.177) 7.099 4.882 ( 1.476 -1.476 -6.703) 7.021 4.978 ( 0.737 -0.737 -3.798) 3.938 5.741 ( 0.460 -0.460 -9.079) 9.102 5.803 ( 1.132 -1.132 -6.908) 7.091 6.021 ( 0.680 -0.680 -2.750) 2.913 6.042 ( 0.107 -0.107 -2.090) 2.096 7.200 ( 0.351 -0.351 0.315) 0.587 7.483 ( 3.030 -3.030 -0.821) 4.363 7.570 ( 2.671 -2.671 0.377) 3.796 7.619 ( 3.964 -3.964 7.185) 9.113 8.012 ( -5.966 5.966 1.206) 8.522 8.237 ( 1.096 -1.096 -0.292) 1.577 8.526 ( 1.976 -1.976 9.954) 10.339 8.543 ( 3.284 -3.284 3.483) 5.805 8.896 ( -1.782 1.782 3.055) 3.960 9.283 ( -7.032 7.032 5.626) 11.425 9.314 ( -4.943 4.943 3.594) 7.860 9.886 ( -1.520 1.520 -22.427) 22.529 10.090 ( 7.832 -7.832 -22.925) 25.461 10.432 ( -0.585 0.585 -9.711) 9.746 10.550 ( -4.752 4.752 -17.129) 18.401 10.952 ( 2.224 -2.224 -3.605) 4.784 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 13.591 -13.591 0.302) 19.222 2.045 ( 4.138 -4.138 4.276) 7.248 2.096 ( 6.543 -6.543 22.061) 23.923 2.394 ( 6.272 -6.272 13.041) 15.771 2.420 ( 4.973 -4.973 3.685) 7.939 2.839 ( -2.282 2.282 -12.220) 12.639 3.020 ( 5.020 -5.020 8.610) 11.159 3.075 ( 3.549 -3.549 5.130) 7.178 3.350 ( 0.701 -0.701 -6.137) 6.217 3.447 ( 1.002 -1.002 -9.480) 9.586 3.778 ( 12.357 -12.357 -5.264) 18.250 3.873 ( -2.190 2.190 -1.190) 3.318 3.974 ( -3.559 3.559 -1.312) 5.202 4.058 ( -1.371 1.371 -0.192) 1.949 4.099 ( 3.699 -3.699 3.062) 6.061 4.234 ( -2.186 2.186 1.404) 3.396 4.387 ( 1.290 -1.290 5.879) 6.156 4.496 ( 4.448 -4.448 -0.088) 6.292 4.610 ( 0.272 -0.272 4.051) 4.069 4.702 ( -0.149 0.149 4.586) 4.591 4.832 ( -2.482 2.482 -4.819) 5.962 4.947 ( -1.377 1.377 -1.705) 2.588 5.713 ( -4.291 4.291 -2.768) 6.670 5.778 ( -3.384 3.384 -1.510) 5.018 6.004 ( -1.111 1.111 -0.578) 1.675 6.044 ( -1.209 1.209 0.012) 1.710 7.195 ( 0.220 -0.220 0.088) 0.324 7.419 ( 1.538 -1.538 -0.267) 2.191 7.535 ( 0.809 -0.809 0.739) 1.362 7.646 ( 1.667 -1.667 8.036) 8.375 8.086 ( 5.369 -5.369 -7.071) 10.375 8.154 ( -5.106 5.106 0.193) 7.223 8.469 ( 5.544 -5.544 1.764) 8.036 8.609 ( 1.733 -1.733 7.418) 7.812 8.935 ( 1.541 -1.541 1.884) 2.881 9.305 ( 2.010 -2.010 -6.935) 7.495 9.439 ( 5.676 -5.676 1.623) 8.190 9.860 ( -12.355 12.355 -7.998) 19.217 9.991 ( -15.103 15.103 1.628) 21.421 10.417 ( -4.744 4.744 -3.332) 7.490 10.559 ( -8.471 8.471 -7.381) 14.072 10.902 ( -1.503 1.503 -2.637) 3.387 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 14.448 -14.448 0.000) 20.432 1.927 ( 16.683 -16.683 0.000) 23.594 2.014 ( 0.405 -0.405 0.000) 0.573 2.366 ( 1.867 -1.867 0.000) 2.640 2.450 ( 1.503 -1.503 0.000) 2.126 2.723 ( 1.786 -1.786 0.000) 2.526 2.952 ( 5.665 -5.665 0.000) 8.012 3.020 ( 5.948 -5.948 0.000) 8.412 3.207 ( 9.264 -9.264 0.000) 13.102 3.314 ( 3.049 -3.049 0.000) 4.312 3.366 ( 11.740 -11.740 0.000) 16.603 3.889 ( 0.396 -0.396 0.000) 0.559 3.944 ( 7.364 -7.364 0.000) 10.415 3.992 ( 2.192 -2.192 0.000) 3.100 4.040 ( 2.788 -2.788 0.000) 3.943 4.230 ( 3.172 -3.172 0.000) 4.485 4.249 ( 8.107 -8.107 0.000) 11.466 4.456 ( 7.140 -7.140 0.000) 10.098 4.572 ( 4.354 -4.354 0.000) 6.157 4.778 ( -5.207 5.207 -0.000) 7.364 4.944 ( -7.747 7.747 -0.000) 10.956 5.008 ( -3.944 3.944 -0.000) 5.577 5.855 ( -7.565 7.565 -0.000) 10.699 5.908 ( -7.921 7.921 -0.000) 11.203 6.055 ( -3.124 3.124 -0.000) 4.418 6.091 ( -2.501 2.501 -0.000) 3.537 7.193 ( 0.043 -0.043 0.000) 0.061 7.413 ( -1.271 1.271 -0.000) 1.798 7.543 ( -0.881 0.881 -0.000) 1.246 7.697 ( -0.341 0.341 -0.000) 0.482 7.896 ( 4.990 -4.990 0.000) 7.057 8.234 ( 1.015 -1.015 0.000) 1.435 8.345 ( 2.979 -2.979 0.000) 4.213 8.598 ( 2.591 -2.591 0.000) 3.665 8.873 ( 3.618 -3.618 0.000) 5.117 9.219 ( 1.529 -1.529 0.000) 2.162 9.251 ( 5.993 -5.993 0.000) 8.475 10.277 ( -20.734 20.734 -0.000) 29.323 10.382 ( -13.750 13.750 -0.000) 19.446 10.583 ( -10.666 10.666 -0.000) 15.084 10.755 ( -10.382 10.382 -0.000) 14.682 10.976 ( -6.541 6.541 -0.000) 9.250 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.000 -0.000 16.461) 16.461 1.850 ( 0.000 -0.000 16.461) 16.461 2.413 ( -0.000 0.000 -0.971) 0.971 2.413 ( -0.000 0.000 -0.971) 0.971 2.870 ( 0.000 -0.000 22.131) 22.131 2.877 ( 0.000 -0.000 6.026) 6.026 3.098 ( 0.000 -0.000 11.222) 11.222 3.098 ( 0.000 -0.000 11.222) 11.222 3.136 ( 0.000 -0.000 21.419) 21.419 3.498 ( 0.000 -0.000 4.544) 4.544 3.498 ( 0.000 -0.000 4.544) 4.544 3.551 ( -0.000 0.000 -0.081) 0.081 3.673 ( 0.000 -0.000 15.270) 15.270 3.723 ( 0.000 -0.000 1.704) 1.704 4.017 ( -0.000 0.000 -0.814) 0.814 4.376 ( 0.000 -0.000 8.811) 8.811 4.416 ( 0.000 -0.000 5.685) 5.685 4.416 ( 0.000 -0.000 5.685) 5.685 4.640 ( -0.000 0.000 -13.017) 13.017 4.748 ( 0.000 -0.000 0.799) 0.799 5.004 ( -0.000 0.000 -3.962) 3.962 5.004 ( -0.000 0.000 -3.962) 3.962 5.776 ( -0.000 0.000 -11.961) 11.961 5.861 ( -0.000 0.000 -10.805) 10.805 6.046 ( -0.000 0.000 -3.995) 3.995 6.046 ( -0.000 0.000 -3.995) 3.995 7.213 ( 0.000 -0.000 0.594) 0.594 7.601 ( -0.000 0.000 -0.775) 0.775 7.690 ( -0.000 0.000 -1.598) 1.598 7.789 ( 0.000 -0.000 3.193) 3.193 7.789 ( 0.000 -0.000 3.193) 3.193 8.170 ( 0.000 -0.000 17.109) 17.109 8.613 ( 0.000 -0.000 5.438) 5.438 8.613 ( 0.000 -0.000 5.438) 5.438 8.868 ( 0.000 -0.000 1.485) 1.485 9.106 ( 0.000 -0.000 0.203) 0.203 9.106 ( 0.000 -0.000 0.203) 0.203 9.926 ( -0.000 0.000 -27.558) 27.558 10.335 ( -0.000 0.000 -24.627) 24.627 10.335 ( -0.000 0.000 -24.627) 24.627 10.477 ( -0.000 0.000 -14.441) 14.441 11.064 ( -0.000 0.000 -2.820) 2.820 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 4.540 -4.540 8.841) 10.927 2.071 ( -4.096 4.096 14.119) 15.261 2.324 ( 5.206 -5.206 -0.831) 7.409 2.430 ( -3.006 3.006 -3.629) 5.590 2.794 ( 9.203 -9.203 2.613) 13.274 3.001 ( 5.913 -5.913 12.187) 14.780 3.181 ( 1.380 -1.380 3.133) 3.691 3.230 ( 0.981 -0.981 9.567) 9.667 3.358 ( 0.429 -0.429 9.360) 9.380 3.414 ( 1.753 -1.753 -1.590) 2.946 3.643 ( -6.065 6.065 9.365) 12.699 3.693 ( -4.358 4.358 0.649) 6.197 3.863 ( -7.615 7.615 1.505) 10.873 3.882 ( -3.461 3.461 10.910) 11.957 4.035 ( -2.486 2.486 -0.358) 3.534 4.313 ( 7.274 -7.274 -1.228) 10.359 4.440 ( -1.124 1.124 -5.165) 5.404 4.484 ( -2.865 2.865 1.244) 4.239 4.575 ( -0.522 0.522 -1.775) 1.922 4.761 ( -1.588 1.588 1.057) 2.482 4.913 ( 4.731 -4.731 -2.267) 7.064 4.964 ( 0.698 -0.698 -1.452) 1.756 5.648 ( 0.213 -0.213 -7.108) 7.115 5.749 ( 0.806 -0.806 -5.456) 5.573 6.004 ( 0.373 -0.373 -2.012) 2.081 6.012 ( -0.302 0.302 -1.909) 1.956 7.214 ( 0.375 -0.375 0.314) 0.616 7.551 ( 3.032 -3.032 -0.412) 4.307 7.636 ( 2.492 -2.492 -0.208) 3.531 7.781 ( 2.961 -2.961 3.640) 5.549 7.894 ( -4.936 4.936 1.180) 7.080 8.331 ( 4.118 -4.118 7.864) 9.786 8.649 ( 1.902 -1.902 3.299) 4.257 8.681 ( 0.677 -0.677 8.673) 8.726 8.879 ( -2.861 2.861 0.881) 4.141 9.187 ( -5.387 5.387 3.928) 8.572 9.206 ( -5.887 5.887 0.461) 8.338 9.609 ( 1.072 -1.072 -18.264) 18.326 10.010 ( 5.757 -5.757 -16.985) 18.835 10.172 ( -6.496 6.496 -15.165) 17.730 10.336 ( 0.001 -0.001 -7.904) 7.904 11.001 ( 2.978 -2.978 -1.201) 4.379 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 11.345 -11.345 0.000) 16.044 2.194 ( 5.591 -5.591 0.000) 7.907 2.328 ( -3.699 3.699 -0.000) 5.232 2.432 ( -2.479 2.479 -0.000) 3.505 2.591 ( 8.003 -8.003 0.000) 11.318 2.884 ( 9.570 -9.570 0.000) 13.534 3.147 ( 1.126 -1.126 0.000) 1.592 3.223 ( 5.530 -5.530 0.000) 7.821 3.371 ( 2.250 -2.250 0.000) 3.181 3.385 ( -0.824 0.824 -0.000) 1.166 3.790 ( -3.823 3.823 -0.000) 5.406 3.839 ( -5.697 5.697 -0.000) 8.057 3.997 ( -3.533 3.533 -0.000) 4.996 4.025 ( 6.153 -6.153 0.000) 8.702 4.134 ( -0.387 0.387 -0.000) 0.548 4.146 ( -5.502 5.502 -0.000) 7.781 4.474 ( -3.999 3.999 -0.000) 5.656 4.503 ( 3.655 -3.655 0.000) 5.169 4.583 ( -3.936 3.936 -0.000) 5.566 4.736 ( 6.881 -6.881 0.000) 9.731 4.832 ( -0.956 0.956 -0.000) 1.352 4.934 ( 0.902 -0.902 0.000) 1.276 5.622 ( -1.554 1.554 -0.000) 2.198 5.713 ( -0.799 0.799 -0.000) 1.131 5.987 ( -0.018 0.018 -0.000) 0.026 6.016 ( -0.863 0.863 -0.000) 1.220 7.205 ( 0.470 -0.470 0.000) 0.665 7.473 ( 2.993 -2.993 0.000) 4.232 7.577 ( 2.262 -2.262 0.000) 3.199 7.745 ( 2.378 -2.378 0.000) 3.362 8.028 ( -5.552 5.552 -0.000) 7.852 8.199 ( 7.231 -7.231 0.000) 10.226 8.596 ( 3.993 -3.993 0.000) 5.648 8.706 ( 2.042 -2.042 0.000) 2.888 8.980 ( -0.832 0.832 -0.000) 1.177 9.263 ( -0.628 0.628 -0.000) 0.889 9.444 ( -12.613 12.613 -0.000) 17.838 9.648 ( -12.444 12.444 -0.000) 17.598 9.700 ( 10.124 -10.124 0.000) 14.318 10.272 ( -8.748 8.748 -0.000) 12.371 10.314 ( -2.551 2.551 -0.000) 3.607 10.916 ( 2.914 -2.914 0.000) 4.121 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -0.000 0.000 -0.000) 0.000 2.078 ( -0.000 0.000 -0.000) 0.000 2.371 ( 0.000 -0.000 0.000) 0.000 2.371 ( 0.000 -0.000 0.000) 0.000 2.953 ( 0.000 -0.000 0.000) 0.000 3.145 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.482 ( -0.000 0.000 -0.000) 0.000 3.550 ( 0.000 -0.000 0.000) 0.000 3.595 ( 0.000 -0.000 0.000) 0.000 3.595 ( 0.000 -0.000 0.000) 0.000 3.746 ( 0.000 -0.000 0.000) 0.000 3.903 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 -0.000 0.000) 0.000 4.367 ( 0.000 -0.000 0.000) 0.000 4.444 ( 0.000 -0.000 0.000) 0.000 4.444 ( 0.000 -0.000 0.000) 0.000 4.537 ( 0.000 -0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 4.966 ( 0.000 -0.000 0.000) 0.000 4.966 ( 0.000 -0.000 0.000) 0.000 5.603 ( 0.000 -0.000 0.000) 0.000 5.724 ( 0.000 -0.000 0.000) 0.000 5.995 ( 0.000 -0.000 0.000) 0.000 5.995 ( 0.000 -0.000 0.000) 0.000 7.221 ( 0.000 -0.000 0.000) 0.000 7.592 ( 0.000 -0.000 0.000) 0.000 7.669 ( 0.000 -0.000 0.000) 0.000 7.832 ( 0.000 -0.000 0.000) 0.000 7.832 ( 0.000 -0.000 0.000) 0.000 8.549 ( 0.000 -0.000 0.000) 0.000 8.695 ( 0.000 -0.000 0.000) 0.000 8.695 ( 0.000 -0.000 0.000) 0.000 8.781 ( -0.000 0.000 -0.000) 0.000 9.142 ( 0.000 -0.000 0.000) 0.000 9.142 ( 0.000 -0.000 0.000) 0.000 9.527 ( 0.000 -0.000 0.000) 0.000 9.975 ( 0.000 -0.000 0.000) 0.000 9.975 ( 0.000 -0.000 0.000) 0.000 10.288 ( 0.000 -0.000 0.000) 0.000 11.033 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.000 -10.339 28.526) 30.342 1.536 ( 0.000 13.791 21.121) 25.225 2.174 ( -0.000 -11.770 4.729) 12.685 2.365 ( 0.000 3.531 6.541) 7.433 2.491 ( 0.000 1.227 14.028) 14.082 2.529 ( 0.000 6.326 12.125) 13.675 2.795 ( 0.000 5.394 6.293) 8.288 2.877 ( 0.000 3.423 8.707) 9.356 2.966 ( 0.000 6.122 9.387) 11.206 3.265 ( -0.000 -2.406 2.507) 3.475 3.334 ( 0.000 -0.282 7.024) 7.030 3.702 ( 0.000 10.681 1.376) 10.769 3.726 ( 0.000 13.053 1.919) 13.193 3.842 ( 0.000 10.225 3.430) 10.785 4.020 ( -0.000 -2.447 10.661) 10.939 4.119 ( 0.000 4.821 2.859) 5.605 4.152 ( 0.000 1.100 14.066) 14.109 4.246 ( 0.000 7.398 12.248) 14.309 4.550 ( 0.000 -1.295 10.777) 10.855 4.913 ( -0.000 -4.485 -9.916) 10.883 5.081 ( -0.000 -3.505 -5.432) 6.465 5.087 ( -0.000 -2.742 -5.125) 5.812 5.994 ( -0.000 -4.077 -9.190) 10.054 6.101 ( -0.000 -6.874 -13.129) 14.820 6.129 ( -0.000 -2.717 -4.932) 5.631 6.144 ( -0.000 -1.698 -4.455) 4.767 7.195 ( -0.000 -0.185 0.345) 0.391 7.516 ( -0.000 -6.989 -0.699) 7.024 7.591 ( -0.000 -3.016 -0.438) 3.048 7.718 ( -0.000 -0.787 0.717) 1.065 7.796 ( 0.000 3.191 2.115) 3.829 8.065 ( 0.000 9.763 7.544) 12.338 8.425 ( -0.000 -5.669 1.709) 5.921 8.539 ( 0.000 2.262 3.045) 3.793 8.796 ( 0.000 2.217 3.484) 4.130 9.155 ( 0.000 1.494 -0.677) 1.640 9.184 ( 0.000 2.233 0.492) 2.286 10.503 ( -0.000 -2.950 -20.710) 20.919 10.744 ( -0.000 -12.801 -19.238) 23.108 10.835 ( -0.000 -8.731 -20.336) 22.131 10.937 ( -0.000 -4.261 -17.469) 17.981 11.125 ( -0.000 -4.838 -10.692) 11.736 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.892 -4.071 25.232) 25.722 1.823 ( 13.510 11.518 14.421) 22.872 2.110 ( 6.000 -6.756 8.544) 12.436 2.333 ( 13.283 -1.064 5.421) 14.386 2.442 ( 6.773 -6.272 8.820) 12.767 2.809 ( -9.612 3.532 -0.671) 10.262 2.929 ( 1.600 1.740 5.718) 6.187 3.036 ( 3.879 2.353 8.636) 9.755 3.253 ( -6.570 6.246 5.367) 10.535 3.363 ( -14.225 7.261 8.210) 17.957 3.551 ( -6.779 4.523 14.432) 16.574 3.814 ( -1.195 7.094 0.050) 7.194 3.913 ( -2.400 11.031 -0.920) 11.327 3.977 ( -0.954 3.555 3.753) 5.257 4.080 ( -0.196 -1.314 3.373) 3.626 4.195 ( 2.162 4.087 1.566) 4.882 4.328 ( -2.742 0.864 8.623) 9.090 4.450 ( 1.561 4.575 7.784) 9.162 4.617 ( 3.863 -1.709 6.519) 7.768 4.722 ( 5.574 -3.962 -5.334) 8.673 4.948 ( -0.544 -4.262 -7.377) 8.537 4.994 ( -1.374 -3.203 -5.173) 6.238 5.829 ( -0.292 -4.489 -9.607) 10.608 5.877 ( 1.153 -4.744 -8.503) 9.805 6.042 ( 0.163 -2.183 -3.695) 4.295 6.076 ( 0.933 -1.136 -2.639) 3.021 7.195 ( 0.086 -0.226 0.258) 0.354 7.447 ( 0.069 -4.335 0.770) 4.403 7.549 ( 1.370 -1.967 0.387) 2.428 7.639 ( 9.149 -0.558 2.155) 9.416 7.958 ( -8.970 4.519 2.584) 10.371 8.233 ( -0.431 2.263 1.889) 2.979 8.398 ( 0.508 -2.433 6.653) 7.103 8.572 ( 5.542 1.557 3.205) 6.589 8.876 ( -0.772 3.077 2.918) 4.311 9.226 ( -4.941 4.659 2.243) 7.152 9.278 ( -2.994 5.460 5.607) 8.380 10.137 ( 0.136 -7.406 -26.023) 27.056 10.327 ( 5.657 -12.911 -20.576) 24.942 10.532 ( 0.646 -4.667 -10.916) 11.890 10.703 ( -3.024 -3.630 -15.146) 15.866 10.978 ( -1.931 -4.145 -6.671) 8.088 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 10.243 0.000 10.243) 14.486 1.843 ( 12.272 -0.000 12.272) 17.355 2.089 ( 11.088 0.000 11.088) 15.681 2.272 ( 12.355 0.000 12.355) 17.473 2.417 ( 8.851 0.000 8.851) 12.517 2.867 ( -3.727 0.000 -3.727) 5.271 2.985 ( -0.145 0.000 -0.145) 0.206 3.060 ( 7.800 0.000 7.800) 11.032 3.352 ( -8.479 0.000 -8.479) 11.992 3.567 ( -1.847 -0.000 -1.847) 2.613 3.835 ( 3.015 -0.000 3.015) 4.264 3.880 ( -1.773 -0.000 -1.773) 2.507 3.984 ( -3.017 -0.000 -3.017) 4.267 4.060 ( -0.490 -0.000 -0.490) 0.693 4.079 ( 2.088 0.000 2.088) 2.952 4.173 ( -0.754 0.000 -0.754) 1.067 4.356 ( 3.786 0.000 3.786) 5.354 4.492 ( 1.833 0.000 1.833) 2.592 4.601 ( 5.704 0.000 5.704) 8.067 4.660 ( 5.346 -0.000 5.346) 7.561 4.875 ( -4.781 0.000 -4.781) 6.761 4.948 ( -3.074 0.000 -3.074) 4.348 5.731 ( -4.029 0.000 -4.029) 5.698 5.789 ( -3.053 0.000 -3.053) 4.318 6.003 ( -1.406 0.000 -1.406) 1.989 6.046 ( -0.191 0.000 -0.191) 0.270 7.195 ( 0.171 0.000 0.171) 0.242 7.427 ( 0.703 0.000 0.703) 0.994 7.531 ( 1.208 0.000 1.208) 1.708 7.586 ( 6.398 0.000 6.398) 9.049 8.107 ( -4.099 0.000 -4.099) 5.797 8.184 ( -0.752 -0.000 -0.752) 1.064 8.485 ( 5.474 0.000 5.474) 7.742 8.531 ( 6.090 0.000 6.090) 8.613 8.922 ( 0.992 0.000 0.992) 1.403 9.376 ( -1.148 0.000 -1.148) 1.623 9.403 ( 0.146 0.000 0.146) 0.207 9.919 ( -10.855 0.000 -10.855) 15.351 9.966 ( -7.199 0.000 -7.199) 10.181 10.440 ( -5.225 0.000 -5.225) 7.389 10.602 ( -8.876 0.000 -8.876) 12.552 10.923 ( -4.054 0.000 -4.054) 5.734 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.000 -7.270 22.977) 24.100 1.952 ( 0.000 7.264 12.955) 14.853 2.326 ( -0.000 -5.430 3.269) 6.339 2.435 ( 0.000 1.983 0.506) 2.046 2.674 ( -0.000 -9.841 6.733) 11.924 2.843 ( -0.000 -4.126 13.147) 13.780 3.021 ( -0.000 -1.227 9.389) 9.469 3.091 ( -0.000 -2.828 3.332) 4.370 3.301 ( 0.000 0.986 8.278) 8.336 3.317 ( 0.000 4.005 12.314) 12.949 3.648 ( 0.000 9.224 14.914) 17.535 3.720 ( 0.000 7.640 0.920) 7.695 3.771 ( 0.000 7.261 4.383) 8.481 3.923 ( 0.000 9.519 2.023) 9.732 4.059 ( 0.000 2.532 -1.954) 3.198 4.275 ( -0.000 -3.873 5.395) 6.641 4.386 ( -0.000 -2.034 3.491) 4.040 4.490 ( 0.000 2.563 2.869) 3.847 4.677 ( 0.000 3.125 -4.533) 5.506 4.732 ( -0.000 -1.162 2.847) 3.075 4.946 ( -0.000 -4.626 -4.949) 6.774 4.950 ( -0.000 -4.128 -4.867) 6.382 5.746 ( -0.000 -2.395 -10.625) 10.892 5.823 ( -0.000 -2.669 -8.712) 9.112 6.021 ( -0.000 -1.818 -3.656) 4.083 6.052 ( -0.000 0.263 -2.921) 2.933 7.205 ( -0.000 -0.490 0.458) 0.671 7.518 ( -0.000 -5.454 0.101) 5.455 7.601 ( -0.000 -3.867 0.849) 3.959 7.768 ( -0.000 -1.779 3.945) 4.327 7.860 ( 0.000 4.426 2.455) 5.061 8.238 ( 0.000 2.145 5.619) 6.014 8.537 ( -0.000 -3.802 8.792) 9.579 8.637 ( 0.000 1.524 4.951) 5.180 8.873 ( 0.000 2.619 2.938) 3.935 9.158 ( 0.000 4.309 1.755) 4.653 9.246 ( 0.000 7.570 4.371) 8.742 9.865 ( -0.000 -3.782 -28.049) 28.303 10.237 ( -0.000 -7.825 -21.921) 23.276 10.402 ( 0.000 2.620 -19.220) 19.398 10.458 ( -0.000 -1.148 -15.373) 15.415 10.988 ( -0.000 -5.426 -2.583) 6.009 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 12.163 -2.804 10.986) 16.628 2.084 ( 2.035 -2.890 10.706) 11.274 2.281 ( 3.954 2.338 2.996) 5.484 2.487 ( 0.140 1.228 1.166) 1.699 2.620 ( 6.690 -2.913 4.040) 8.341 2.833 ( 6.391 -6.579 5.572) 10.732 3.049 ( -1.433 -4.741 3.628) 6.140 3.148 ( -6.676 -2.415 -0.432) 7.112 3.268 ( 1.809 -3.343 1.093) 3.955 3.551 ( 2.909 5.501 4.004) 7.400 3.812 ( -1.438 5.111 0.072) 5.309 3.872 ( -1.173 6.685 1.046) 6.868 3.953 ( -0.551 1.506 8.862) 9.006 4.022 ( -0.732 4.212 1.775) 4.629 4.105 ( -5.523 2.252 2.112) 6.328 4.174 ( 6.741 -3.329 -3.476) 8.283 4.396 ( -4.235 -3.360 -1.320) 5.565 4.508 ( -1.758 1.796 -1.269) 2.815 4.685 ( 4.430 3.740 -0.522) 5.821 4.750 ( 5.169 -2.256 2.263) 6.077 4.817 ( -0.818 -1.068 -1.159) 1.776 4.896 ( -3.312 -3.911 -1.987) 5.497 5.643 ( -1.515 -0.075 -4.440) 4.692 5.728 ( -0.817 -0.612 -3.668) 3.808 5.975 ( -1.027 -1.103 -1.610) 2.205 6.034 ( 0.130 0.744 -0.860) 1.145 7.202 ( 0.241 -0.382 0.215) 0.500 7.463 ( 1.177 -2.774 0.273) 3.026 7.568 ( 1.139 -1.896 0.629) 2.300 7.747 ( 6.669 -0.584 5.581) 8.715 7.986 ( -7.335 2.616 -0.532) 7.806 8.204 ( 2.377 -4.392 -1.958) 5.364 8.629 ( 5.285 0.051 6.473) 8.356 8.668 ( 4.074 -0.128 6.118) 7.351 8.949 ( -0.076 1.758 3.536) 3.950 9.310 ( -5.658 4.445 1.852) 7.430 9.381 ( -1.188 3.838 1.630) 4.336 9.613 ( -11.203 2.159 -13.805) 17.909 9.882 ( 7.785 -4.197 -11.421) 14.445 10.303 ( -8.889 3.416 -11.345) 14.812 10.334 ( -3.846 -0.143 -7.401) 8.342 10.903 ( 0.664 -3.561 -0.983) 3.754 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 23.510 -1.560 -0.000) 23.561 2.084 ( 4.855 -3.194 0.000) 5.812 2.295 ( 7.845 -3.301 -0.000) 8.511 2.477 ( 3.392 0.577 -0.000) 3.441 2.535 ( 7.855 0.214 -0.000) 7.858 2.743 ( 3.901 1.044 -0.000) 4.038 3.049 ( 1.959 -3.204 0.000) 3.755 3.125 ( -2.872 -5.502 0.000) 6.206 3.226 ( 2.317 0.283 -0.000) 2.335 3.493 ( 10.673 -1.378 -0.000) 10.761 3.806 ( 17.447 -6.978 -0.000) 18.791 3.861 ( -0.455 -1.265 0.000) 1.344 3.931 ( -3.915 -1.199 0.000) 4.095 4.044 ( -0.215 -1.188 0.000) 1.208 4.107 ( 0.693 -3.452 0.000) 3.521 4.235 ( -2.139 1.385 -0.000) 2.548 4.383 ( -1.035 -3.192 0.000) 3.355 4.513 ( 0.861 0.225 -0.000) 0.889 4.691 ( 5.031 2.113 -0.000) 5.457 4.742 ( -2.557 4.035 -0.000) 4.777 4.807 ( 0.805 0.565 -0.000) 0.984 4.897 ( -5.135 -0.550 0.000) 5.165 5.678 ( -5.818 2.933 0.000) 6.515 5.756 ( -4.820 2.622 -0.000) 5.487 5.985 ( -2.592 0.657 0.000) 2.674 6.046 ( -1.063 0.932 -0.000) 1.414 7.198 ( 0.321 0.022 -0.000) 0.322 7.433 ( 1.766 0.726 -0.000) 1.909 7.549 ( 1.114 0.428 -0.000) 1.194 7.731 ( 3.871 0.825 -0.000) 3.958 7.988 ( 0.711 -6.363 0.000) 6.403 8.186 ( -1.690 4.678 -0.000) 4.974 8.533 ( 10.628 -2.049 -0.000) 10.823 8.670 ( 3.534 -1.220 -0.000) 3.739 8.950 ( 2.599 -2.788 0.000) 3.812 9.255 ( 2.312 -2.035 0.000) 3.080 9.431 ( 6.597 -9.436 0.000) 11.513 9.734 ( -21.585 8.971 0.000) 23.375 9.986 ( -15.859 12.681 -0.000) 20.306 10.371 ( -7.133 2.936 0.000) 7.713 10.432 ( -15.884 3.383 0.000) 16.240 10.885 ( -1.241 1.588 -0.000) 2.015 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 0.000 1.768 -0.000) 1.768 2.115 ( 0.000 1.875 0.000) 1.875 2.268 ( -0.000 -6.376 0.000) 6.376 2.439 ( 0.000 4.813 0.000) 4.813 2.770 ( -0.000 -7.405 0.000) 7.405 3.042 ( -0.000 -8.553 0.000) 8.553 3.125 ( -0.000 -7.498 0.000) 7.498 3.186 ( -0.000 -8.519 0.000) 8.519 3.330 ( -0.000 -5.593 0.000) 5.593 3.534 ( 0.000 7.994 -0.000) 7.994 3.731 ( 0.000 6.047 0.000) 6.047 3.815 ( 0.000 11.254 -0.000) 11.254 3.880 ( 0.000 4.489 0.000) 4.489 4.025 ( 0.000 8.070 -0.000) 8.070 4.037 ( 0.000 1.734 0.000) 1.734 4.301 ( -0.000 -6.816 0.000) 6.816 4.347 ( -0.000 -3.990 0.000) 3.990 4.431 ( 0.000 2.937 0.000) 2.937 4.670 ( 0.000 5.925 0.000) 5.925 4.768 ( 0.000 2.241 0.000) 2.241 4.885 ( -0.000 -6.327 0.000) 6.327 4.906 ( -0.000 -4.224 0.000) 4.224 5.604 ( 0.000 0.190 0.000) 0.190 5.709 ( -0.000 -0.977 0.000) 0.977 5.974 ( -0.000 -1.486 0.000) 1.486 6.016 ( 0.000 1.300 0.000) 1.300 7.212 ( -0.000 -0.601 0.000) 0.601 7.517 ( -0.000 -4.388 0.000) 4.388 7.611 ( -0.000 -3.189 0.000) 3.189 7.849 ( 0.000 0.580 0.000) 0.580 7.882 ( 0.000 2.635 0.000) 2.635 8.300 ( -0.000 -9.766 0.000) 9.766 8.705 ( 0.000 0.698 0.000) 0.698 8.755 ( -0.000 -1.054 0.000) 1.054 8.914 ( 0.000 6.939 -0.000) 6.939 9.233 ( 0.000 7.149 0.000) 7.149 9.280 ( 0.000 8.745 -0.000) 8.745 9.449 ( -0.000 -4.481 0.000) 4.481 9.933 ( -0.000 -2.973 0.000) 2.973 10.067 ( 0.000 5.464 0.000) 5.464 10.284 ( -0.000 -0.313 0.000) 0.313 10.961 ( -0.000 -5.095 0.000) 5.095 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -0.000 -0.000 -0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.707 ( -0.000 -0.000 0.000) 0.000 2.907 ( -0.000 -0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.042 ( -0.000 -0.000 0.000) 0.000 3.278 ( -0.000 -0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.842 ( -0.000 -0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.054 ( -0.000 -0.000 0.000) 0.000 4.169 ( 0.000 0.000 -0.000) 0.000 4.175 ( -0.000 -0.000 -0.000) 0.000 4.278 ( 0.000 -0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 4.756 ( -0.000 -0.000 -0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.831 ( -0.000 -0.000 0.000) 0.000 5.609 ( -0.000 -0.000 0.000) 0.000 5.695 ( 0.000 -0.000 0.000) 0.000 5.950 ( -0.000 -0.000 0.000) 0.000 6.035 ( -0.000 -0.000 0.000) 0.000 7.203 ( -0.000 -0.000 0.000) 0.000 7.456 ( -0.000 -0.000 0.000) 0.000 7.568 ( -0.000 -0.000 0.000) 0.000 7.853 ( -0.000 -0.000 0.000) 0.000 7.918 ( -0.000 -0.000 0.000) 0.000 8.178 ( 0.000 0.000 0.000) 0.000 8.717 ( -0.000 -0.000 0.000) 0.000 8.745 ( -0.000 -0.000 0.000) 0.000 8.987 ( -0.000 -0.000 -0.000) 0.000 9.353 ( -0.000 -0.000 -0.000) 0.000 9.383 ( -0.000 -0.000 -0.000) 0.000 9.414 ( -0.000 -0.000 0.000) 0.000 9.883 ( -0.000 -0.000 0.000) 0.000 10.146 ( -0.000 -0.000 -0.000) 0.000 10.278 ( -0.000 -0.000 0.000) 0.000 10.877 ( 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 3/21504 10.0 642.859 642.859 642.859 -0.000 -0.000 0.000 3/21504 20.0 317.658 317.658 317.658 -0.000 -0.000 0.000 3/21504 30.0 161.812 161.812 161.812 -0.000 -0.000 0.000 3/21504 40.0 94.730 94.730 94.730 -0.000 -0.000 0.000 3/21504 50.0 63.123 63.123 63.123 -0.000 -0.000 0.000 3/21504 60.0 45.943 45.943 45.943 -0.000 -0.000 0.000 3/21504 70.0 35.511 35.511 35.511 -0.000 -0.000 0.000 3/21504 80.0 28.661 28.661 28.661 -0.000 -0.000 0.000 3/21504 90.0 23.896 23.896 23.896 -0.000 -0.000 0.000 3/21504 100.0 20.432 20.432 20.432 -0.000 -0.000 0.000 3/21504 110.0 17.823 17.823 17.823 -0.000 -0.000 0.000 3/21504 120.0 15.799 15.799 15.799 -0.000 -0.000 0.000 3/21504 130.0 14.189 14.189 14.189 -0.000 -0.000 0.000 3/21504 140.0 12.881 12.881 12.881 -0.000 -0.000 0.000 3/21504 150.0 11.799 11.799 11.799 -0.000 -0.000 0.000 3/21504 160.0 10.890 10.890 10.890 -0.000 -0.000 0.000 3/21504 170.0 10.115 10.115 10.115 -0.000 -0.000 0.000 3/21504 180.0 9.447 9.447 9.447 -0.000 -0.000 0.000 3/21504 190.0 8.865 8.865 8.865 -0.000 -0.000 0.000 3/21504 200.0 8.353 8.353 8.353 -0.000 -0.000 0.000 3/21504 210.0 7.899 7.899 7.899 -0.000 -0.000 0.000 3/21504 220.0 7.494 7.494 7.494 -0.000 -0.000 0.000 3/21504 230.0 7.130 7.130 7.130 -0.000 -0.000 0.000 3/21504 240.0 6.801 6.801 6.801 -0.000 -0.000 0.000 3/21504 250.0 6.502 6.502 6.502 -0.000 -0.000 0.000 3/21504 260.0 6.230 6.230 6.230 -0.000 -0.000 0.000 3/21504 270.0 5.980 5.980 5.980 -0.000 -0.000 0.000 3/21504 280.0 5.750 5.750 5.750 -0.000 -0.000 0.000 3/21504 290.0 5.537 5.537 5.537 -0.000 -0.000 0.000 3/21504 300.0 5.340 5.340 5.340 -0.000 -0.000 0.000 3/21504 310.0 5.157 5.157 5.157 -0.000 -0.000 0.000 3/21504 320.0 4.987 4.987 4.987 -0.000 -0.000 0.000 3/21504 330.0 4.828 4.828 4.828 -0.000 -0.000 0.000 3/21504 340.0 4.679 4.679 4.679 -0.000 -0.000 0.000 3/21504 350.0 4.539 4.539 4.539 -0.000 -0.000 0.000 3/21504 360.0 4.407 4.407 4.407 -0.000 -0.000 0.000 3/21504 370.0 4.283 4.283 4.283 -0.000 -0.000 0.000 3/21504 380.0 4.166 4.166 4.166 -0.000 -0.000 0.000 3/21504 390.0 4.055 4.055 4.055 -0.000 -0.000 0.000 3/21504 400.0 3.950 3.950 3.950 -0.000 -0.000 0.000 3/21504 410.0 3.851 3.851 3.851 -0.000 -0.000 0.000 3/21504 420.0 3.756 3.756 3.756 -0.000 -0.000 0.000 3/21504 430.0 3.666 3.666 3.666 -0.000 -0.000 0.000 3/21504 440.0 3.581 3.581 3.581 -0.000 -0.000 0.000 3/21504 450.0 3.499 3.499 3.499 -0.000 -0.000 0.000 3/21504 460.0 3.421 3.421 3.421 -0.000 -0.000 0.000 3/21504 470.0 3.347 3.347 3.347 -0.000 -0.000 0.000 3/21504 480.0 3.275 3.275 3.275 -0.000 -0.000 0.000 3/21504 490.0 3.207 3.207 3.207 -0.000 -0.000 0.000 3/21504 500.0 3.142 3.142 3.142 -0.000 -0.000 0.000 3/21504 510.0 3.079 3.079 3.079 -0.000 -0.000 0.000 3/21504 520.0 3.019 3.019 3.019 -0.000 -0.000 0.000 3/21504 530.0 2.961 2.961 2.961 -0.000 -0.000 0.000 3/21504 540.0 2.905 2.905 2.905 -0.000 -0.000 0.000 3/21504 550.0 2.851 2.851 2.851 -0.000 -0.000 0.000 3/21504 560.0 2.800 2.800 2.800 -0.000 -0.000 0.000 3/21504 570.0 2.750 2.750 2.750 -0.000 -0.000 0.000 3/21504 580.0 2.702 2.702 2.702 -0.000 -0.000 0.000 3/21504 590.0 2.655 2.655 2.655 -0.000 -0.000 0.000 3/21504 600.0 2.611 2.611 2.611 -0.000 -0.000 0.000 3/21504 610.0 2.567 2.567 2.567 -0.000 -0.000 0.000 3/21504 620.0 2.525 2.525 2.525 -0.000 -0.000 0.000 3/21504 630.0 2.485 2.485 2.485 -0.000 -0.000 0.000 3/21504 640.0 2.446 2.446 2.446 -0.000 -0.000 0.000 3/21504 650.0 2.408 2.408 2.408 -0.000 -0.000 0.000 3/21504 660.0 2.371 2.371 2.371 -0.000 -0.000 0.000 3/21504 670.0 2.335 2.335 2.335 -0.000 -0.000 0.000 3/21504 680.0 2.300 2.300 2.300 -0.000 -0.000 0.000 3/21504 690.0 2.267 2.267 2.267 -0.000 -0.000 0.000 3/21504 700.0 2.234 2.234 2.234 -0.000 -0.000 0.000 3/21504 710.0 2.202 2.202 2.202 -0.000 -0.000 0.000 3/21504 720.0 2.172 2.172 2.172 -0.000 -0.000 0.000 3/21504 730.0 2.142 2.142 2.142 -0.000 -0.000 0.000 3/21504 740.0 2.113 2.113 2.113 -0.000 -0.000 0.000 3/21504 750.0 2.084 2.084 2.084 -0.000 -0.000 0.000 3/21504 760.0 2.057 2.057 2.057 -0.000 -0.000 0.000 3/21504 770.0 2.030 2.030 2.030 -0.000 -0.000 0.000 3/21504 780.0 2.004 2.004 2.004 -0.000 -0.000 0.000 3/21504 790.0 1.978 1.978 1.978 -0.000 -0.000 0.000 3/21504 800.0 1.953 1.953 1.953 -0.000 -0.000 0.000 3/21504 810.0 1.929 1.929 1.929 -0.000 -0.000 0.000 3/21504 820.0 1.905 1.905 1.905 -0.000 -0.000 0.000 3/21504 830.0 1.882 1.882 1.882 -0.000 -0.000 0.000 3/21504 840.0 1.860 1.860 1.860 -0.000 -0.000 0.000 3/21504 850.0 1.838 1.838 1.838 -0.000 -0.000 0.000 3/21504 860.0 1.816 1.816 1.816 -0.000 -0.000 0.000 3/21504 870.0 1.795 1.795 1.795 -0.000 -0.000 0.000 3/21504 880.0 1.775 1.775 1.775 -0.000 -0.000 0.000 3/21504 890.0 1.755 1.755 1.755 -0.000 -0.000 0.000 3/21504 900.0 1.735 1.735 1.735 -0.000 -0.000 0.000 3/21504 910.0 1.716 1.716 1.716 -0.000 -0.000 0.000 3/21504 920.0 1.697 1.697 1.697 -0.000 -0.000 0.000 3/21504 930.0 1.679 1.679 1.679 -0.000 -0.000 0.000 3/21504 940.0 1.661 1.661 1.661 -0.000 -0.000 0.000 3/21504 950.0 1.644 1.644 1.644 -0.000 -0.000 0.000 3/21504 960.0 1.626 1.626 1.626 -0.000 -0.000 0.000 3/21504 970.0 1.610 1.610 1.610 -0.000 -0.000 0.000 3/21504 980.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/21504 990.0 1.577 1.577 1.577 -0.000 -0.000 0.000 3/21504 1000.0 1.561 1.561 1.561 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|