----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:15:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424578395000000 4.424578395000000 4.424578395000000 b 4.424578395000000 -4.424578395000000 4.424578395000000 c 4.424578395000000 4.424578395000000 -4.424578395000000 Atomic positions (fractional): *1 O 0.72059672514788 0.44951927636647 0.44951927636647 15.999 2 O 0.27107744878141 0.55048072363353 0.00000000000000 15.999 3 O 0.27940327485212 0.72892255121859 0.72892255121859 15.999 4 O 0.55048072363353 0.00000000000000 0.27107744878141 15.999 5 O 0.44951927636647 0.72059672514788 0.44951927636647 15.999 6 O 0.00000000000000 0.27107744878141 0.55048072363353 15.999 7 O 0.55048072363353 0.27107744878141 0.00000000000000 15.999 8 O 0.72892255121859 0.72892255121859 0.27940327485212 15.999 9 O 0.44951927636647 0.44951927636647 0.72059672514788 15.999 10 O 0.72892255121859 0.27940327485212 0.72892255121859 15.999 11 O 0.27107744878141 0.00000000000000 0.55048072363353 15.999 12 O 0.00000000000000 0.55048072363353 0.27107744878141 15.999 *13 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 *19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *20 Cd 0.67099348543305 0.67099348543305 0.67099348543305 112.411 21 Cd 0.00000000000000 0.00000000000000 0.32900651456695 112.411 22 Cd 0.00000000000000 0.32900651456695 0.00000000000000 112.411 23 Cd 0.32900651456695 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.849156790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.849156790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.849156790000000 Atomic positions (fractional): *1 O 0.58922091379253 0.86029836257394 0.86029836257394 15.999 > 1 2 O 0.13970163742606 0.86029836257394 0.41077908620747 15.999 > 2 3 O 0.58922091379253 0.13970163742606 0.13970163742606 15.999 > 3 4 O 0.36029836257394 0.91077908620747 0.63970163742606 15.999 > 4 5 O 0.86029836257394 0.58922091379253 0.86029836257394 15.999 > 5 6 O 0.41077908620747 0.13970163742606 0.86029836257394 15.999 > 6 7 O 0.86029836257394 0.13970163742606 0.41077908620747 15.999 > 7 8 O 0.13970163742606 0.13970163742606 0.58922091379253 15.999 > 8 9 O 0.36029836257394 0.36029836257394 0.08922091379253 15.999 > 9 10 O 0.13970163742606 0.58922091379253 0.13970163742606 15.999 > 10 11 O 0.13970163742606 0.41077908620747 0.86029836257394 15.999 > 11 12 O 0.91077908620747 0.36029836257394 0.63970163742606 15.999 > 12 13 O 0.08922091379253 0.36029836257394 0.36029836257394 15.999 > 1 14 O 0.63970163742606 0.36029836257394 0.91077908620747 15.999 > 2 15 O 0.08922091379253 0.63970163742606 0.63970163742606 15.999 > 3 16 O 0.86029836257394 0.41077908620747 0.13970163742606 15.999 > 4 17 O 0.36029836257394 0.08922091379253 0.36029836257394 15.999 > 5 18 O 0.91077908620747 0.63970163742606 0.36029836257394 15.999 > 6 19 O 0.36029836257394 0.63970163742606 0.91077908620747 15.999 > 7 20 O 0.63970163742606 0.63970163742606 0.08922091379253 15.999 > 8 21 O 0.86029836257394 0.86029836257394 0.58922091379253 15.999 > 9 22 O 0.63970163742606 0.08922091379253 0.63970163742606 15.999 > 10 23 O 0.63970163742606 0.91077908620747 0.36029836257394 15.999 > 11 24 O 0.41077908620747 0.86029836257394 0.13970163742606 15.999 > 12 *25 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 13 26 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 14 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 15 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 16 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 18 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 13 32 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 14 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 15 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 16 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Cd 0.33549674271652 0.33549674271652 0.33549674271652 112.411 > 20 40 Cd 0.16450325728348 0.16450325728348 0.83549674271652 112.411 > 21 41 Cd 0.66450325728348 0.33549674271652 0.66450325728348 112.411 > 22 42 Cd 0.33549674271652 0.66450325728348 0.66450325728348 112.411 > 23 43 Cd 0.83549674271652 0.83549674271652 0.83549674271652 112.411 > 20 44 Cd 0.66450325728348 0.66450325728348 0.33549674271652 112.411 > 21 45 Cd 0.16450325728348 0.83549674271652 0.16450325728348 112.411 > 22 46 Cd 0.83549674271652 0.16450325728348 0.16450325728348 112.411 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.849156790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.849156790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.849156790000000 Atomic positions (fractional): *1 O 0.58922091379253 0.86029836257394 0.86029836257394 15.999 > 1 2 O 0.13970163742606 0.86029836257394 0.41077908620747 15.999 > 2 3 O 0.58922091379253 0.13970163742606 0.13970163742606 15.999 > 3 4 O 0.36029836257394 0.91077908620747 0.63970163742606 15.999 > 4 5 O 0.86029836257394 0.58922091379253 0.86029836257394 15.999 > 5 6 O 0.41077908620747 0.13970163742606 0.86029836257394 15.999 > 6 7 O 0.86029836257394 0.13970163742606 0.41077908620747 15.999 > 7 8 O 0.13970163742606 0.13970163742606 0.58922091379253 15.999 > 8 9 O 0.36029836257394 0.36029836257394 0.08922091379253 15.999 > 9 10 O 0.13970163742606 0.58922091379253 0.13970163742606 15.999 > 10 11 O 0.13970163742606 0.41077908620747 0.86029836257394 15.999 > 11 12 O 0.91077908620747 0.36029836257394 0.63970163742606 15.999 > 12 13 O 0.08922091379253 0.36029836257394 0.36029836257394 15.999 > 1 14 O 0.63970163742606 0.36029836257394 0.91077908620747 15.999 > 2 15 O 0.08922091379253 0.63970163742606 0.63970163742606 15.999 > 3 16 O 0.86029836257394 0.41077908620747 0.13970163742606 15.999 > 4 17 O 0.36029836257394 0.08922091379253 0.36029836257394 15.999 > 5 18 O 0.91077908620747 0.63970163742606 0.36029836257394 15.999 > 6 19 O 0.36029836257394 0.63970163742606 0.91077908620747 15.999 > 7 20 O 0.63970163742606 0.63970163742606 0.08922091379253 15.999 > 8 21 O 0.86029836257394 0.86029836257394 0.58922091379253 15.999 > 9 22 O 0.63970163742606 0.08922091379253 0.63970163742606 15.999 > 10 23 O 0.63970163742606 0.91077908620747 0.36029836257394 15.999 > 11 24 O 0.41077908620747 0.86029836257394 0.13970163742606 15.999 > 12 *25 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 13 26 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 14 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 15 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 16 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 18 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 13 32 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 14 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 15 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 16 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Cd 0.33549674271652 0.33549674271652 0.33549674271652 112.411 > 20 40 Cd 0.16450325728348 0.16450325728348 0.83549674271652 112.411 > 21 41 Cd 0.66450325728348 0.33549674271652 0.66450325728348 112.411 > 22 42 Cd 0.33549674271652 0.66450325728348 0.66450325728348 112.411 > 23 43 Cd 0.83549674271652 0.83549674271652 0.83549674271652 112.411 > 20 44 Cd 0.66450325728348 0.66450325728348 0.33549674271652 112.411 > 21 45 Cd 0.16450325728348 0.83549674271652 0.16450325728348 112.411 > 22 46 Cd 0.83549674271652 0.16450325728348 0.16450325728348 112.411 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 -------------------------- Born effective charges -------------------------- 1 O -2.1488772 0.0938173 0.0938173 -0.0107986 -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 2 O -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 0.0107986 0.0938173 -0.0938173 -2.1488772 3 O -2.1488772 -0.0938173 -0.0938173 0.0107986 -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 4 O -1.7393075 0.0107986 -0.4798240 -0.0938173 -2.1488772 0.0938173 -0.4798240 -0.0107986 -1.7393075 5 O -1.7393075 -0.0107986 0.4798240 0.0938173 -2.1488772 0.0938173 0.4798240 -0.0107986 -1.7393075 6 O -2.1488772 0.0938173 -0.0938173 -0.0107986 -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 7 O -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 -0.0107986 -0.0938173 0.0938173 -2.1488772 8 O -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 0.0107986 -0.0938173 -0.0938173 -2.1488772 9 O -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 -0.0107986 0.0938173 0.0938173 -2.1488772 10 O -1.7393075 0.0107986 0.4798240 -0.0938173 -2.1488772 -0.0938173 0.4798240 0.0107986 -1.7393075 11 O -1.7393075 -0.0107986 -0.4798240 0.0938173 -2.1488772 -0.0938173 -0.4798240 0.0107986 -1.7393075 12 O -2.1488772 -0.0938173 0.0938173 0.0107986 -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 13 Al 2.5297374 0.0000000 0.3125467 0.0000000 2.5602551 -0.0000000 -0.3125467 -0.0000000 2.5297374 14 Al 2.5297374 0.0000000 -0.3125467 0.0000000 2.5602551 -0.0000000 0.3125467 -0.0000000 2.5297374 15 Al 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 16 Al 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 17 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 18 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 19 S -1.4145715 0.0000000 0.0000000 0.0000000 -1.4145715 -0.0000000 0.0000000 -0.0000000 -1.4145715 20 Cd 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 21 Cd 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 22 Cd 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 23 Cd 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.103 Solver_block: 160 / 160 - Time: 0.037 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.143 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), 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 2026-01-07 23:15:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:15:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424578395000000 4.424578395000000 4.424578395000000 b 4.424578395000000 -4.424578395000000 4.424578395000000 c 4.424578395000000 4.424578395000000 -4.424578395000000 Atomic positions (fractional): 1 O 0.72059672514788 0.44951927636647 0.44951927636647 15.999 2 O 0.27107744878141 0.55048072363353 0.00000000000000 15.999 3 O 0.27940327485212 0.72892255121859 0.72892255121859 15.999 4 O 0.55048072363353 0.00000000000000 0.27107744878141 15.999 5 O 0.44951927636647 0.72059672514788 0.44951927636647 15.999 6 O 0.00000000000000 0.27107744878141 0.55048072363353 15.999 7 O 0.55048072363353 0.27107744878141 0.00000000000000 15.999 8 O 0.72892255121859 0.72892255121859 0.27940327485212 15.999 9 O 0.44951927636647 0.44951927636647 0.72059672514788 15.999 10 O 0.72892255121859 0.27940327485212 0.72892255121859 15.999 11 O 0.27107744878141 0.00000000000000 0.55048072363353 15.999 12 O 0.00000000000000 0.55048072363353 0.27107744878141 15.999 13 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Cd 0.67099348543305 0.67099348543305 0.67099348543305 112.411 21 Cd 0.00000000000000 0.00000000000000 0.32900651456695 112.411 22 Cd 0.00000000000000 0.32900651456695 0.00000000000000 112.411 23 Cd 0.32900651456695 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.849156790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.849156790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.849156790000000 Atomic positions (fractional): 1 O 0.58922091379253 0.86029836257394 0.86029836257394 15.999 > 1 2 O 0.13970163742606 0.86029836257394 0.41077908620747 15.999 > 2 3 O 0.58922091379253 0.13970163742606 0.13970163742606 15.999 > 3 4 O 0.36029836257394 0.91077908620747 0.63970163742606 15.999 > 4 5 O 0.86029836257394 0.58922091379253 0.86029836257394 15.999 > 5 6 O 0.41077908620747 0.13970163742606 0.86029836257394 15.999 > 6 7 O 0.86029836257394 0.13970163742606 0.41077908620747 15.999 > 7 8 O 0.13970163742606 0.13970163742606 0.58922091379253 15.999 > 8 9 O 0.36029836257394 0.36029836257394 0.08922091379253 15.999 > 9 10 O 0.13970163742606 0.58922091379253 0.13970163742606 15.999 > 10 11 O 0.13970163742606 0.41077908620747 0.86029836257394 15.999 > 11 12 O 0.91077908620747 0.36029836257394 0.63970163742606 15.999 > 12 13 O 0.08922091379253 0.36029836257394 0.36029836257394 15.999 > 1 14 O 0.63970163742606 0.36029836257394 0.91077908620747 15.999 > 2 15 O 0.08922091379253 0.63970163742606 0.63970163742606 15.999 > 3 16 O 0.86029836257394 0.41077908620747 0.13970163742606 15.999 > 4 17 O 0.36029836257394 0.08922091379253 0.36029836257394 15.999 > 5 18 O 0.91077908620747 0.63970163742606 0.36029836257394 15.999 > 6 19 O 0.36029836257394 0.63970163742606 0.91077908620747 15.999 > 7 20 O 0.63970163742606 0.63970163742606 0.08922091379253 15.999 > 8 21 O 0.86029836257394 0.86029836257394 0.58922091379253 15.999 > 9 22 O 0.63970163742606 0.08922091379253 0.63970163742606 15.999 > 10 23 O 0.63970163742606 0.91077908620747 0.36029836257394 15.999 > 11 24 O 0.41077908620747 0.86029836257394 0.13970163742606 15.999 > 12 25 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 25 26 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 26 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 27 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 30 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 32 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 26 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 27 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Cd 0.33549674271652 0.33549674271652 0.33549674271652 112.411 > 39 40 Cd 0.16450325728348 0.16450325728348 0.83549674271652 112.411 > 40 41 Cd 0.66450325728348 0.33549674271652 0.66450325728348 112.411 > 41 42 Cd 0.33549674271652 0.66450325728348 0.66450325728348 112.411 > 42 43 Cd 0.83549674271652 0.83549674271652 0.83549674271652 112.411 > 39 44 Cd 0.66450325728348 0.66450325728348 0.33549674271652 112.411 > 40 45 Cd 0.16450325728348 0.83549674271652 0.16450325728348 112.411 > 41 46 Cd 0.83549674271652 0.16450325728348 0.16450325728348 112.411 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 -------------------------- Born effective charges -------------------------- 1 O -2.1488772 0.0938173 0.0938173 -0.0107986 -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 2 O -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 0.0107986 0.0938173 -0.0938173 -2.1488772 3 O -2.1488772 -0.0938173 -0.0938173 0.0107986 -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 4 O -1.7393075 0.0107986 -0.4798240 -0.0938173 -2.1488772 0.0938173 -0.4798240 -0.0107986 -1.7393075 5 O -1.7393075 -0.0107986 0.4798240 0.0938173 -2.1488772 0.0938173 0.4798240 -0.0107986 -1.7393075 6 O -2.1488772 0.0938173 -0.0938173 -0.0107986 -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 7 O -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 -0.0107986 -0.0938173 0.0938173 -2.1488772 8 O -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 0.0107986 -0.0938173 -0.0938173 -2.1488772 9 O -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 -0.0107986 0.0938173 0.0938173 -2.1488772 10 O -1.7393075 0.0107986 0.4798240 -0.0938173 -2.1488772 -0.0938173 0.4798240 0.0107986 -1.7393075 11 O -1.7393075 -0.0107986 -0.4798240 0.0938173 -2.1488772 -0.0938173 -0.4798240 0.0107986 -1.7393075 12 O -2.1488772 -0.0938173 0.0938173 0.0107986 -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 13 Al 2.5297374 0.0000000 0.3125467 0.0000000 2.5602551 -0.0000000 -0.3125467 -0.0000000 2.5297374 14 Al 2.5297374 0.0000000 -0.3125467 0.0000000 2.5602551 -0.0000000 0.3125467 -0.0000000 2.5297374 15 Al 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 16 Al 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 17 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 18 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 19 S -1.4145715 0.0000000 0.0000000 0.0000000 -1.4145715 -0.0000000 0.0000000 -0.0000000 -1.4145715 20 Cd 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 21 Cd 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 22 Cd 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 23 Cd 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, 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: -0.00000026 (yxz) -0.00000026 (yxz) -0.00000026 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:15:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:15:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424578395000000 4.424578395000000 4.424578395000000 b 4.424578395000000 -4.424578395000000 4.424578395000000 c 4.424578395000000 4.424578395000000 -4.424578395000000 Atomic positions (fractional): 1 O 0.72059672514788 0.44951927636647 0.44951927636647 15.999 2 O 0.27107744878141 0.55048072363353 0.00000000000000 15.999 3 O 0.27940327485212 0.72892255121859 0.72892255121859 15.999 4 O 0.55048072363353 0.00000000000000 0.27107744878141 15.999 5 O 0.44951927636647 0.72059672514788 0.44951927636647 15.999 6 O 0.00000000000000 0.27107744878141 0.55048072363353 15.999 7 O 0.55048072363353 0.27107744878141 0.00000000000000 15.999 8 O 0.72892255121859 0.72892255121859 0.27940327485212 15.999 9 O 0.44951927636647 0.44951927636647 0.72059672514788 15.999 10 O 0.72892255121859 0.27940327485212 0.72892255121859 15.999 11 O 0.27107744878141 0.00000000000000 0.55048072363353 15.999 12 O 0.00000000000000 0.55048072363353 0.27107744878141 15.999 13 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Cd 0.67099348543305 0.67099348543305 0.67099348543305 112.411 21 Cd 0.00000000000000 0.00000000000000 0.32900651456695 112.411 22 Cd 0.00000000000000 0.32900651456695 0.00000000000000 112.411 23 Cd 0.32900651456695 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.849156790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.849156790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.849156790000000 Atomic positions (fractional): 1 O 0.58922091379253 0.86029836257394 0.86029836257394 15.999 > 1 2 O 0.13970163742606 0.86029836257394 0.41077908620747 15.999 > 2 3 O 0.58922091379253 0.13970163742606 0.13970163742606 15.999 > 3 4 O 0.36029836257394 0.91077908620747 0.63970163742606 15.999 > 4 5 O 0.86029836257394 0.58922091379253 0.86029836257394 15.999 > 5 6 O 0.41077908620747 0.13970163742606 0.86029836257394 15.999 > 6 7 O 0.86029836257394 0.13970163742606 0.41077908620747 15.999 > 7 8 O 0.13970163742606 0.13970163742606 0.58922091379253 15.999 > 8 9 O 0.36029836257394 0.36029836257394 0.08922091379253 15.999 > 9 10 O 0.13970163742606 0.58922091379253 0.13970163742606 15.999 > 10 11 O 0.13970163742606 0.41077908620747 0.86029836257394 15.999 > 11 12 O 0.91077908620747 0.36029836257394 0.63970163742606 15.999 > 12 13 O 0.08922091379253 0.36029836257394 0.36029836257394 15.999 > 1 14 O 0.63970163742606 0.36029836257394 0.91077908620747 15.999 > 2 15 O 0.08922091379253 0.63970163742606 0.63970163742606 15.999 > 3 16 O 0.86029836257394 0.41077908620747 0.13970163742606 15.999 > 4 17 O 0.36029836257394 0.08922091379253 0.36029836257394 15.999 > 5 18 O 0.91077908620747 0.63970163742606 0.36029836257394 15.999 > 6 19 O 0.36029836257394 0.63970163742606 0.91077908620747 15.999 > 7 20 O 0.63970163742606 0.63970163742606 0.08922091379253 15.999 > 8 21 O 0.86029836257394 0.86029836257394 0.58922091379253 15.999 > 9 22 O 0.63970163742606 0.08922091379253 0.63970163742606 15.999 > 10 23 O 0.63970163742606 0.91077908620747 0.36029836257394 15.999 > 11 24 O 0.41077908620747 0.86029836257394 0.13970163742606 15.999 > 12 25 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 25 26 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 26 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 27 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 30 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 25 32 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 26 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 27 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Cd 0.33549674271652 0.33549674271652 0.33549674271652 112.411 > 39 40 Cd 0.16450325728348 0.16450325728348 0.83549674271652 112.411 > 40 41 Cd 0.66450325728348 0.33549674271652 0.66450325728348 112.411 > 41 42 Cd 0.33549674271652 0.66450325728348 0.66450325728348 112.411 > 42 43 Cd 0.83549674271652 0.83549674271652 0.83549674271652 112.411 > 39 44 Cd 0.66450325728348 0.66450325728348 0.33549674271652 112.411 > 40 45 Cd 0.16450325728348 0.83549674271652 0.16450325728348 112.411 > 41 46 Cd 0.83549674271652 0.16450325728348 0.16450325728348 112.411 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 0.0000000 0.0000000 0.0000000 3.3032245 -------------------------- Born effective charges -------------------------- 1 O -2.1488772 0.0938173 0.0938173 -0.0107986 -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 2 O -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 0.0107986 0.0938173 -0.0938173 -2.1488772 3 O -2.1488772 -0.0938173 -0.0938173 0.0107986 -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 4 O -1.7393075 0.0107986 -0.4798240 -0.0938173 -2.1488772 0.0938173 -0.4798240 -0.0107986 -1.7393075 5 O -1.7393075 -0.0107986 0.4798240 0.0938173 -2.1488772 0.0938173 0.4798240 -0.0107986 -1.7393075 6 O -2.1488772 0.0938173 -0.0938173 -0.0107986 -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 7 O -1.7393075 -0.4798240 0.0107986 -0.4798240 -1.7393075 -0.0107986 -0.0938173 0.0938173 -2.1488772 8 O -1.7393075 0.4798240 0.0107986 0.4798240 -1.7393075 0.0107986 -0.0938173 -0.0938173 -2.1488772 9 O -1.7393075 0.4798240 -0.0107986 0.4798240 -1.7393075 -0.0107986 0.0938173 0.0938173 -2.1488772 10 O -1.7393075 0.0107986 0.4798240 -0.0938173 -2.1488772 -0.0938173 0.4798240 0.0107986 -1.7393075 11 O -1.7393075 -0.0107986 -0.4798240 0.0938173 -2.1488772 -0.0938173 -0.4798240 0.0107986 -1.7393075 12 O -2.1488772 -0.0938173 0.0938173 0.0107986 -1.7393075 -0.4798240 -0.0107986 -0.4798240 -1.7393075 13 Al 2.5297374 0.0000000 0.3125467 0.0000000 2.5602551 -0.0000000 -0.3125467 -0.0000000 2.5297374 14 Al 2.5297374 0.0000000 -0.3125467 0.0000000 2.5602551 -0.0000000 0.3125467 -0.0000000 2.5297374 15 Al 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 16 Al 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 -0.0000000 0.0000000 -0.0000000 2.5602551 17 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 -0.3125467 0.0000000 0.3125467 2.5297374 18 Al 2.5602551 0.0000000 0.0000000 0.0000000 2.5297374 0.3125467 0.0000000 -0.3125467 2.5297374 19 S -1.4145715 0.0000000 0.0000000 0.0000000 -1.4145715 -0.0000000 0.0000000 -0.0000000 -1.4145715 20 Cd 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 0.1345094 0.1345094 0.1345094 2.1712701 21 Cd 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 22 Cd 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 -0.1345094 0.1345094 -0.1345094 2.1712701 23 Cd 2.1712701 -0.1345094 -0.1345094 -0.1345094 2.1712701 0.1345094 -0.1345094 0.1345094 2.1712701 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000026 (yxz) -0.00000026 (yxz) -0.00000026 (yzx) 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: 0.59, Number of G-points: 321, Lambda: 0.11 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-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 2.393 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.713 ( -0.000 -0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.713 ( -0.000 -0.000 0.000) 0.000 3.375 ( -0.000 -0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.522 ( -0.000 -0.000 0.000) 0.000 3.522 ( 0.000 -0.000 0.000) 0.000 3.522 ( -0.000 -0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.697 ( -0.000 -0.000 0.000) 0.000 4.697 ( 0.000 -0.000 0.000) 0.000 4.697 ( 0.000 -0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 7.418 ( -0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.482 ( -0.000 -0.000 0.000) 0.000 7.681 ( -0.000 -0.000 0.000) 0.000 7.681 ( -0.000 -0.000 0.000) 0.000 7.681 ( -0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 7.960 ( -0.000 -0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 8.645 ( -0.000 0.000 0.000) 0.000 8.645 ( -0.000 -0.000 0.000) 0.000 8.645 ( 0.000 0.000 0.000) 0.000 10.664 ( -0.000 -0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 -0.000 0.000) 0.000 12.233 ( 0.000 0.000 0.000) 0.000 12.233 ( 0.000 0.000 0.000) 0.000 12.233 ( -0.000 0.000 0.000) 0.000 12.528 ( -0.000 -0.000 0.000) 0.000 12.528 ( -0.000 -0.000 0.000) 0.000 12.528 ( 0.000 0.000 0.000) 0.000 13.569 ( -0.000 -0.000 0.000) 0.000 13.569 ( 0.000 0.000 0.000) 0.000 16.915 ( 0.000 0.000 0.000) 0.000 16.915 ( 0.000 0.000 0.000) 0.000 16.915 ( 0.000 -0.000 0.000) 0.000 16.959 ( -0.000 0.000 0.000) 0.000 17.751 ( -0.000 -0.000 0.000) 0.000 17.751 ( -0.000 -0.000 0.000) 0.000 19.797 ( 0.000 -0.000 0.000) 0.000 19.797 ( 0.000 -0.000 0.000) 0.000 19.797 ( -0.000 0.000 0.000) 0.000 20.887 ( 0.000 0.000 0.000) 0.000 20.887 ( 0.000 -0.000 0.000) 0.000 20.887 ( 0.000 0.000 0.000) 0.000 23.477 ( -0.000 0.000 0.000) 0.000 24.104 ( -0.000 -0.000 0.000) 0.000 24.104 ( 0.000 0.000 0.000) 0.000 24.104 ( -0.000 -0.000 0.000) 0.000 24.394 ( 0.000 -0.000 0.000) 0.000 24.394 ( -0.000 -0.000 0.000) 0.000 24.394 ( -0.000 -0.000 0.000) 0.000 24.742 ( -0.000 -0.000 0.000) 0.000 24.742 ( -0.000 -0.000 0.000) 0.000 25.306 ( 0.000 -0.000 0.000) 0.000 25.306 ( 0.000 0.000 0.000) 0.000 25.306 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 20.458 20.458) 28.932 0.621 ( 0.000 21.242 21.242) 30.041 1.185 ( 0.000 40.593 40.593) 57.408 2.384 ( 0.000 -1.113 -1.113) 1.574 2.384 ( 0.000 -1.029 -1.029) 1.455 2.412 ( 0.000 1.738 1.738) 2.458 2.693 ( 0.000 -1.727 -1.727) 2.443 2.714 ( 0.000 -0.377 -0.377) 0.533 2.727 ( 0.000 0.912 0.912) 1.290 3.302 ( 0.000 -4.749 -4.749) 6.717 3.349 ( 0.000 -1.749 -1.749) 2.473 3.513 ( 0.000 -0.998 -0.998) 1.411 3.560 ( 0.000 2.647 2.647) 3.744 3.743 ( 0.000 -6.535 -6.535) 9.241 4.198 ( 0.000 -15.933 -15.933) 22.533 4.356 ( 0.000 7.324 7.324) 10.358 4.684 ( 0.000 -0.908 -0.908) 1.284 4.721 ( 0.000 1.688 1.688) 2.387 5.486 ( 0.000 27.179 27.179) 38.437 5.697 ( 0.000 -0.454 -0.454) 0.642 5.714 ( 0.000 0.364 0.364) 0.515 5.928 ( 0.000 0.868 0.868) 1.227 7.305 ( 0.000 -6.930 -6.930) 9.800 7.401 ( 0.000 -5.383 -5.383) 7.613 7.406 ( 0.000 -0.658 -0.658) 0.931 7.628 ( 0.000 -3.416 -3.416) 4.830 7.676 ( 0.000 -0.912 -0.912) 1.290 7.714 ( 0.000 2.052 2.052) 2.902 7.972 ( 0.000 0.810 0.810) 1.146 7.976 ( 0.000 1.220 1.220) 1.726 8.258 ( 0.000 -0.878 -0.878) 1.242 8.666 ( 0.000 1.114 1.114) 1.575 8.689 ( 0.000 2.981 2.981) 4.216 8.814 ( 0.000 6.338 6.338) 8.963 10.549 ( 0.000 -7.624 -7.624) 10.782 10.600 ( 0.000 -4.515 -4.515) 6.385 10.643 ( 0.000 -1.273 -1.273) 1.801 12.065 ( 0.000 -12.012 -12.012) 16.988 12.226 ( 0.000 -0.708 -0.708) 1.002 12.495 ( 0.000 -0.186 -0.186) 0.264 12.505 ( 0.000 -2.362 -2.362) 3.341 12.517 ( 0.000 -0.069 -0.069) 0.097 12.811 ( 0.000 -2.936 -2.936) 4.153 13.622 ( 0.000 3.282 3.282) 4.641 13.732 ( 0.000 9.435 9.435) 13.344 16.875 ( 0.000 -2.305 -2.305) 3.260 16.931 ( 0.000 1.087 1.087) 1.537 16.940 ( 0.000 -1.320 -1.320) 1.867 16.989 ( 0.000 5.074 5.074) 7.176 17.799 ( 0.000 3.223 3.223) 4.557 17.876 ( 0.000 8.129 8.129) 11.496 19.723 ( 0.000 -4.676 -4.676) 6.613 19.754 ( 0.000 -2.787 -2.787) 3.941 20.216 ( 0.000 -2.959 -2.959) 4.184 20.794 ( 0.000 -6.365 -6.365) 9.002 20.919 ( 0.000 2.567 2.567) 3.630 21.529 ( 0.000 4.238 4.238) 5.993 23.506 ( 0.000 2.002 2.002) 2.832 24.082 ( 0.000 -1.492 -1.492) 2.111 24.090 ( 0.000 -0.931 -0.931) 1.316 24.392 ( 0.000 -0.136 -0.136) 0.192 24.404 ( 0.000 0.650 0.650) 0.919 24.405 ( 0.000 0.680 0.680) 0.962 24.673 ( 0.000 -4.207 -4.207) 5.950 24.749 ( 0.000 0.416 0.416) 0.588 25.308 ( 0.000 0.136 0.136) 0.192 25.322 ( 0.000 1.063 1.063) 1.504 25.372 ( 0.000 3.909 3.909) 5.528 26.117 ( 0.000 -1.771 -1.771) 2.504 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 17.745 17.745) 25.095 1.180 ( 0.000 18.061 18.061) 25.542 2.219 ( 0.000 21.368 21.368) 30.219 2.303 ( 0.000 4.084 4.084) 5.776 2.322 ( 0.000 -3.166 -3.166) 4.478 2.501 ( 0.000 4.396 4.396) 6.216 2.625 ( 0.000 -2.910 -2.910) 4.115 2.687 ( 0.000 -0.687 -0.687) 0.971 2.760 ( 0.000 1.441 1.441) 2.037 3.131 ( 0.000 -6.893 -6.893) 9.747 3.292 ( 0.000 -1.873 -1.873) 2.648 3.431 ( 0.000 -5.427 -5.427) 7.675 3.634 ( 0.000 2.431 2.431) 3.438 3.707 ( 0.000 4.644 4.644) 6.568 3.883 ( 0.000 -5.974 -5.974) 8.448 4.493 ( 0.000 0.630 0.630) 0.891 4.677 ( 0.000 1.951 1.951) 2.759 4.785 ( 0.000 2.654 2.654) 3.753 5.678 ( 0.000 -0.741 -0.741) 1.048 5.687 ( 0.000 -2.877 -2.877) 4.069 5.993 ( 0.000 3.971 3.971) 5.616 6.268 ( 0.000 27.261 27.261) 38.553 7.080 ( 0.000 -8.212 -8.212) 11.613 7.204 ( 0.000 -8.099 -8.099) 11.454 7.390 ( 0.000 -0.413 -0.413) 0.585 7.513 ( 0.000 -4.257 -4.257) 6.020 7.623 ( 0.000 -2.506 -2.506) 3.544 7.778 ( 0.000 2.260 2.260) 3.196 8.003 ( 0.000 1.327 1.327) 1.877 8.025 ( 0.000 2.056 2.056) 2.908 8.211 ( 0.000 -2.321 -2.321) 3.283 8.673 ( 0.000 -1.356 -1.356) 1.917 8.793 ( 0.000 3.914 3.914) 5.536 9.052 ( 0.000 10.070 10.070) 14.242 10.276 ( 0.000 -10.759 -10.759) 15.215 10.410 ( 0.000 -8.867 -8.867) 12.540 10.611 ( 0.000 -0.546 -0.546) 0.773 11.648 ( 0.000 -15.739 -15.739) 22.258 12.185 ( 0.000 -2.044 -2.044) 2.890 12.386 ( 0.000 -5.322 -5.322) 7.527 12.519 ( 0.000 1.205 1.205) 1.704 12.540 ( 0.000 1.590 1.590) 2.249 12.751 ( 0.000 -1.173 -1.173) 1.659 13.727 ( 0.000 3.757 3.757) 5.313 14.005 ( 0.000 8.924 8.924) 12.620 16.808 ( 0.000 -2.253 -2.253) 3.186 16.894 ( 0.000 -1.666 -1.666) 2.356 16.970 ( 0.000 1.546 1.546) 2.186 17.181 ( 0.000 8.007 8.007) 11.323 17.911 ( 0.000 4.172 4.172) 5.899 18.159 ( 0.000 11.082 11.082) 15.673 19.564 ( 0.000 -6.167 -6.167) 8.722 19.664 ( 0.000 -3.006 -3.006) 4.252 20.083 ( 0.000 -5.861 -5.861) 8.289 20.549 ( 0.000 -10.386 -10.386) 14.687 21.028 ( 0.000 4.639 4.639) 6.560 21.671 ( 0.000 5.300 5.300) 7.496 23.585 ( 0.000 3.437 3.437) 4.861 24.024 ( 0.000 -2.620 -2.620) 3.705 24.058 ( 0.000 -1.202 -1.202) 1.700 24.387 ( 0.000 -0.201 -0.201) 0.284 24.425 ( 0.000 0.575 0.575) 0.813 24.425 ( 0.000 0.734 0.734) 1.037 24.546 ( 0.000 -4.149 -4.149) 5.868 24.762 ( 0.000 0.466 0.466) 0.659 25.314 ( 0.000 0.224 0.224) 0.316 25.360 ( 0.000 1.504 1.504) 2.127 25.485 ( 0.000 3.536 3.536) 5.001 26.056 ( 0.000 -2.279 -2.279) 3.223 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 11.628 11.628) 16.445 1.630 ( 0.000 13.595 13.595) 19.227 2.033 ( 0.000 -7.706 -7.706) 10.898 2.204 ( 0.000 -5.406 -5.406) 7.645 2.489 ( 0.000 -5.113 -5.113) 7.231 2.642 ( 0.000 5.195 5.195) 7.347 2.694 ( 0.000 0.997 0.997) 1.411 2.810 ( 0.000 2.015 2.015) 2.850 2.942 ( 0.000 -6.024 -6.024) 8.519 2.952 ( 0.000 13.528 13.528) 19.132 3.238 ( 0.000 -6.750 -6.750) 9.546 3.275 ( 0.000 1.541 1.541) 2.180 3.795 ( 0.000 8.304 8.304) 11.744 3.812 ( 0.000 -0.550 -0.550) 0.778 3.881 ( 0.000 6.734 6.734) 9.523 4.413 ( 0.000 -4.447 -4.447) 6.289 4.785 ( 0.000 4.406 4.406) 6.231 4.857 ( 0.000 2.106 2.106) 2.979 5.544 ( 0.000 -6.753 -6.753) 9.551 5.659 ( 0.000 -0.523 -0.523) 0.740 6.137 ( 0.000 5.489 5.489) 7.762 6.879 ( 0.000 -5.357 -5.357) 7.577 6.959 ( 0.000 19.644 19.644) 27.781 6.971 ( 0.000 -7.715 -7.715) 10.911 7.375 ( 0.000 -0.699 -0.699) 0.989 7.424 ( 0.000 -1.241 -1.241) 1.756 7.558 ( 0.000 -1.812 -1.812) 2.563 7.835 ( 0.000 1.613 1.613) 2.281 8.050 ( 0.000 2.348 2.348) 3.321 8.078 ( 0.000 1.503 1.503) 2.125 8.142 ( 0.000 -2.176 -2.176) 3.078 8.557 ( 0.000 -6.965 -6.965) 9.849 8.888 ( 0.000 2.543 2.543) 3.597 9.363 ( 0.000 11.513 11.513) 16.282 10.001 ( 0.000 -7.689 -7.689) 10.874 10.116 ( 0.000 -11.423 -11.423) 16.154 10.631 ( 0.000 1.987 1.987) 2.810 11.244 ( 0.000 -11.955 -11.955) 16.907 12.127 ( 0.000 -1.714 -1.714) 2.424 12.251 ( 0.000 -3.671 -3.671) 5.192 12.546 ( 0.000 0.599 0.599) 0.847 12.589 ( 0.000 1.508 1.508) 2.133 12.733 ( 0.000 -0.292 -0.292) 0.413 13.818 ( 0.000 2.439 2.439) 3.450 14.206 ( 0.000 5.002 5.002) 7.075 16.754 ( 0.000 -1.462 -1.462) 2.068 16.856 ( 0.000 -0.909 -0.909) 1.285 17.010 ( 0.000 1.135 1.135) 1.606 17.402 ( 0.000 6.789 6.789) 9.601 18.005 ( 0.000 2.066 2.066) 2.921 18.457 ( 0.000 9.061 9.061) 12.815 19.393 ( 0.000 -5.518 -5.518) 7.804 19.616 ( 0.000 -0.136 -0.136) 0.192 19.926 ( 0.000 -4.538 -4.538) 6.418 20.252 ( 0.000 -9.620 -9.620) 13.605 21.147 ( 0.000 3.318 3.318) 4.692 21.802 ( 0.000 3.584 3.584) 5.069 23.692 ( 0.000 3.940 3.940) 5.572 23.938 ( 0.000 -3.333 -3.333) 4.714 24.028 ( 0.000 -0.819 -0.819) 1.159 24.382 ( 0.000 -0.148 -0.148) 0.210 24.415 ( 0.000 -1.510 -1.510) 2.135 24.442 ( 0.000 0.431 0.431) 0.609 24.475 ( 0.000 -0.552 -0.552) 0.781 24.772 ( 0.000 0.256 0.256) 0.362 25.320 ( 0.000 0.175 0.175) 0.248 25.399 ( 0.000 1.063 1.063) 1.503 25.555 ( 0.000 1.399 1.399) 1.978 26.004 ( 0.000 -1.195 -1.195) 1.690 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 -0.000 -0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 -0.000 -0.000) 0.000 7.439 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.858 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.887 ( 0.000 0.000 0.000) 0.000 10.683 ( 0.000 0.000 0.000) 0.000 11.047 ( 0.000 0.000 0.000) 0.000 12.102 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.554 ( 0.000 0.000 0.000) 0.000 12.612 ( 0.000 0.000 0.000) 0.000 12.729 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 16.732 ( 0.000 0.000 0.000) 0.000 16.844 ( 0.000 0.000 0.000) 0.000 17.027 ( 0.000 0.000 0.000) 0.000 17.510 ( 0.000 0.000 0.000) 0.000 18.030 ( 0.000 0.000 0.000) 0.000 18.603 ( 0.000 0.000 0.000) 0.000 19.300 ( 0.000 0.000 0.000) 0.000 19.630 ( 0.000 0.000 0.000) 0.000 19.858 ( 0.000 0.000 0.000) 0.000 20.091 ( 0.000 0.000 0.000) 0.000 21.197 ( 0.000 0.000 0.000) 0.000 21.856 ( 0.000 0.000 0.000) 0.000 23.775 ( 0.000 0.000 0.000) 0.000 23.863 ( 0.000 0.000 0.000) 0.000 24.016 ( 0.000 0.000 0.000) 0.000 24.379 ( 0.000 0.000 0.000) 0.000 24.387 ( 0.000 0.000 0.000) 0.000 24.448 ( 0.000 0.000 0.000) 0.000 24.473 ( 0.000 0.000 0.000) 0.000 24.776 ( 0.000 0.000 0.000) 0.000 25.322 ( 0.000 0.000 0.000) 0.000 25.414 ( 0.000 0.000 0.000) 0.000 25.572 ( 0.000 0.000 0.000) 0.000 25.988 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 11.877 11.877 21.068) 26.945 1.029 ( 11.673 11.673 21.370) 27.004 1.982 ( 19.571 19.571 41.590) 49.958 2.347 ( -0.603 -0.603 -3.825) 3.919 2.375 ( -0.704 -0.704 -2.432) 2.628 2.433 ( 0.383 0.383 2.566) 2.623 2.608 ( -4.647 -4.647 -3.549) 7.469 2.730 ( 0.426 0.426 -0.479) 0.770 2.733 ( -0.096 -0.096 0.387) 0.410 3.213 ( -2.895 -2.895 -6.244) 7.467 3.288 ( -3.344 -3.344 -1.012) 4.836 3.506 ( 0.597 0.597 -2.818) 2.942 3.576 ( -0.206 -0.206 2.528) 2.544 3.684 ( 1.734 1.734 -0.885) 2.607 3.927 ( -5.099 -5.099 -11.801) 13.830 4.498 ( 4.771 4.771 5.363) 8.618 4.682 ( -2.689 -2.689 0.780) 3.882 4.739 ( -1.324 -1.324 4.919) 5.264 5.687 ( -0.656 -0.656 -1.591) 1.842 5.726 ( -0.642 -0.642 2.204) 2.384 5.945 ( 2.796 2.796 -0.497) 3.985 6.058 ( 17.962 17.962 29.915) 39.246 7.128 ( 0.238 0.238 -15.317) 15.320 7.270 ( -3.392 -3.392 -9.130) 10.313 7.391 ( -8.563 -8.563 5.847) 13.447 7.596 ( 0.463 0.463 -6.051) 6.086 7.617 ( -0.895 -0.895 -1.423) 1.905 7.759 ( -1.169 -1.169 4.885) 5.157 7.987 ( 0.203 0.203 1.190) 1.225 7.997 ( 0.021 0.021 2.346) 2.346 8.230 ( -1.123 -1.123 -2.072) 2.611 8.699 ( -0.890 -0.890 1.941) 2.313 8.724 ( -0.353 -0.353 3.607) 3.641 8.996 ( 8.915 8.915 8.848) 15.403 10.407 ( -2.512 -2.512 -12.463) 12.960 10.415 ( -1.992 -1.992 -13.534) 13.824 10.628 ( -5.235 -5.235 3.020) 7.996 11.834 ( -7.677 -7.677 -18.752) 21.668 12.098 ( -10.199 -10.199 2.336) 14.611 12.361 ( -1.062 -1.062 -7.551) 7.699 12.520 ( 0.179 0.179 1.741) 1.760 12.531 ( -1.496 -1.496 1.822) 2.792 12.894 ( 12.341 12.341 -6.439) 18.603 13.598 ( 10.171 10.171 -8.783) 16.854 13.989 ( -4.411 -4.411 23.164) 23.989 16.812 ( 2.705 2.705 -7.327) 8.266 16.897 ( -0.989 -0.989 -3.292) 3.576 17.003 ( -3.782 -3.782 8.885) 10.371 17.100 ( 2.787 2.787 9.587) 10.366 17.904 ( 5.834 5.834 3.394) 8.922 18.054 ( 2.301 2.301 14.456) 14.818 19.615 ( -2.177 -2.177 -8.766) 9.291 19.661 ( -1.242 -1.242 -6.037) 6.288 20.165 ( -2.671 -2.671 -3.470) 5.129 20.730 ( -7.288 -7.288 -2.802) 10.681 20.828 ( -6.116 -6.116 1.194) 8.731 21.676 ( 13.287 13.287 0.931) 18.813 23.560 ( 1.726 1.726 3.685) 4.420 24.051 ( -1.508 -1.508 -1.882) 2.845 24.058 ( -1.318 -1.318 -1.558) 2.429 24.386 ( 0.005 0.005 -0.726) 0.726 24.420 ( 0.604 0.604 0.653) 1.075 24.421 ( 0.589 0.589 0.920) 1.241 24.579 ( 1.624 1.624 -9.758) 10.025 24.762 ( -3.476 -3.476 5.494) 7.372 25.273 ( -3.122 -3.122 0.625) 4.460 25.397 ( 3.805 3.805 1.473) 5.579 25.454 ( 2.680 2.680 4.876) 6.176 26.064 ( -2.820 -2.820 -2.519) 4.717 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 7.363 11.273 16.527) 21.318 1.480 ( 5.884 12.616 16.791) 21.811 2.177 ( 2.964 -8.572 -9.238) 12.946 2.284 ( -0.417 -2.495 -4.586) 5.237 2.478 ( -3.859 0.089 -1.364) 4.094 2.554 ( -6.440 0.675 4.315) 7.781 2.676 ( 1.469 -1.637 -1.714) 2.789 2.748 ( -3.278 2.294 3.382) 5.239 2.760 ( 5.928 14.510 17.302) 23.346 3.080 ( 3.413 -4.774 -2.059) 6.219 3.250 ( -2.005 -0.148 -1.101) 2.292 3.416 ( 7.459 -7.559 -2.126) 10.830 3.655 ( -5.269 9.145 0.688) 10.577 3.767 ( 3.549 3.918 3.878) 6.556 3.819 ( -2.529 0.763 2.730) 3.799 4.533 ( 4.718 -6.748 0.292) 8.239 4.704 ( -4.475 5.047 1.927) 7.015 4.825 ( -1.447 -0.818 8.885) 9.039 5.621 ( 1.249 -1.927 -6.439) 6.837 5.716 ( 0.828 -5.127 2.319) 5.688 6.024 ( -2.153 5.876 2.956) 6.921 6.725 ( 11.263 20.796 19.527) 30.669 6.931 ( 2.383 1.214 -9.795) 10.153 7.067 ( -0.418 -4.475 -10.832) 11.727 7.347 ( -6.548 -5.288 2.467) 8.771 7.497 ( 2.054 -2.266 -4.242) 5.229 7.590 ( -2.903 -5.104 2.915) 6.556 7.822 ( -0.862 -0.311 5.256) 5.335 8.017 ( -1.177 0.971 1.839) 2.389 8.039 ( -1.926 0.474 2.779) 3.414 8.170 ( -1.278 -2.606 -2.307) 3.707 8.644 ( -1.557 -7.178 -2.034) 7.621 8.785 ( -7.365 1.319 2.883) 8.019 9.281 ( 10.113 11.706 10.007) 18.423 10.135 ( 3.747 -5.669 -12.760) 14.457 10.214 ( -1.349 -2.070 -14.043) 14.258 10.605 ( -3.564 -2.473 2.795) 5.160 11.410 ( -0.352 -10.093 -19.451) 21.916 12.036 ( -17.257 -5.918 3.590) 18.594 12.232 ( -3.590 -4.055 -5.422) 7.663 12.538 ( 0.357 1.052 -0.197) 1.128 12.553 ( 0.072 2.296 -0.224) 2.308 12.936 ( 20.483 3.512 -2.347) 20.914 13.663 ( 3.379 16.611 -10.625) 20.006 14.218 ( -3.570 -6.392 19.500) 20.830 16.760 ( 2.081 2.745 -5.523) 6.509 16.832 ( -0.656 0.593 -4.904) 4.983 17.059 ( -3.078 -7.358 10.581) 13.250 17.321 ( 1.347 5.629 11.542) 12.912 18.010 ( 4.702 2.184 2.510) 5.760 18.314 ( -2.701 5.625 12.724) 14.172 19.453 ( -0.116 -2.393 -8.376) 8.712 19.580 ( -0.466 2.196 -5.644) 6.074 20.045 ( 1.012 -6.167 -2.898) 6.889 20.460 ( 2.735 -17.471 -4.927) 18.358 20.873 ( -21.618 5.377 0.526) 22.283 21.876 ( 19.208 12.762 0.083) 23.061 23.652 ( 1.260 2.758 4.611) 5.519 23.983 ( -0.505 -3.335 -2.509) 4.204 24.022 ( -2.276 -0.761 -1.524) 2.843 24.369 ( 0.671 1.456 -3.195) 3.574 24.429 ( 1.090 0.900 -1.613) 2.145 24.441 ( 0.711 0.517 0.638) 1.086 24.484 ( 1.596 1.111 -4.773) 5.154 24.797 ( -2.418 -4.577 6.979) 8.689 25.243 ( -6.945 -2.305 0.657) 7.347 25.460 ( 5.800 1.854 1.877) 6.372 25.551 ( 2.426 1.856 3.338) 4.525 25.986 ( -4.599 -2.283 -2.634) 5.770 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 5.875 5.065 1.924) 7.992 1.843 ( 3.193 9.681 11.589) 15.435 1.996 ( 2.903 -4.431 0.642) 5.336 2.146 ( 1.422 -7.496 -4.544) 8.881 2.408 ( -2.476 -3.427 -2.331) 4.828 2.595 ( -6.971 3.895 -5.116) 9.484 2.681 ( -5.770 0.371 5.411) 7.920 2.745 ( -8.608 -3.679 1.525) 9.484 2.946 ( 7.308 4.384 -4.669) 9.717 3.118 ( 5.204 1.009 3.876) 6.567 3.197 ( 6.011 0.493 -6.406) 8.798 3.377 ( 3.045 -5.137 8.600) 10.470 3.737 ( -2.548 5.928 -4.731) 8.001 3.901 ( -5.293 4.945 3.988) 8.269 3.964 ( 2.438 2.523 7.195) 8.005 4.430 ( 1.922 -9.915 4.656) 11.121 4.786 ( -3.377 4.902 -1.775) 6.212 4.970 ( 3.756 -1.365 12.417) 13.045 5.442 ( 2.560 -3.921 -9.783) 10.845 5.684 ( -1.225 -3.982 2.793) 5.016 6.150 ( -5.538 4.406 2.095) 7.380 6.781 ( 3.540 6.436 -9.365) 11.902 6.867 ( 1.933 -1.483 -9.100) 9.421 7.210 ( 4.153 5.073 6.928) 9.538 7.346 ( -1.559 3.486 1.333) 4.045 7.444 ( 1.823 0.536 -0.212) 1.912 7.567 ( -3.536 -7.777 6.919) 10.993 7.889 ( 0.414 -3.044 6.715) 7.384 8.074 ( -2.422 1.325 1.926) 3.367 8.085 ( -2.297 1.239 3.992) 4.770 8.110 ( -1.799 -1.851 -0.684) 2.671 8.448 ( -3.003 -10.622 -4.952) 12.098 8.828 ( -11.326 0.202 1.367) 11.410 9.584 ( 9.372 11.702 7.590) 16.804 9.930 ( 4.307 -1.256 -10.412) 11.338 9.978 ( 5.951 -4.955 -8.253) 11.317 10.652 ( -1.037 2.762 2.346) 3.769 11.068 ( -0.625 -3.221 -12.929) 13.338 12.026 ( -19.056 -4.743 5.391) 20.363 12.118 ( -3.097 -3.510 -2.124) 5.140 12.546 ( 1.072 1.998 -1.714) 2.843 12.576 ( -0.441 3.469 -2.448) 4.269 12.945 ( 22.629 0.632 -0.400) 22.641 13.730 ( 0.946 15.185 -12.422) 19.642 14.346 ( -2.919 -9.495 14.231) 17.354 16.732 ( 0.930 1.189 -2.310) 2.760 16.789 ( 0.100 4.619 -6.157) 7.698 17.092 ( -3.414 -9.265 10.558) 14.456 17.529 ( 3.858 1.727 8.004) 9.052 18.029 ( -0.545 -1.117 0.104) 1.248 18.520 ( -7.388 2.136 6.610) 10.141 19.334 ( 3.787 0.016 -5.081) 6.337 19.567 ( 1.476 7.432 -6.812) 10.189 19.966 ( 3.312 -6.563 5.742) 9.328 20.176 ( 1.828 -11.653 -3.138) 12.206 20.940 ( -24.149 4.442 -1.741) 24.615 22.010 ( 22.902 8.905 -3.711) 24.851 23.757 ( 0.793 2.475 4.312) 5.035 23.894 ( -0.099 -3.524 -2.654) 4.413 23.998 ( -2.508 -0.066 -0.883) 2.659 24.341 ( 2.288 4.795 -6.319) 8.256 24.409 ( 1.067 0.226 -1.086) 1.539 24.452 ( 0.739 0.214 0.190) 0.792 24.472 ( 0.204 0.390 -0.207) 0.487 24.822 ( -0.545 -6.019 6.992) 9.242 25.228 ( -9.677 -1.362 0.798) 9.805 25.500 ( 6.740 -0.288 1.938) 7.019 25.591 ( 2.015 -0.520 1.340) 2.475 25.940 ( -5.776 0.259 -1.719) 6.031 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 7.104 7.104 6.728) 12.091 1.761 ( 7.023 7.023 10.222) 14.252 2.096 ( -1.257 -1.257 -2.227) 2.849 2.188 ( 0.028 0.028 -3.871) 3.872 2.443 ( -3.507 -3.507 -3.001) 5.797 2.469 ( -4.499 -4.499 -1.537) 6.545 2.663 ( -4.737 -4.737 3.307) 7.470 2.685 ( -4.974 -4.974 4.045) 8.114 2.950 ( 7.855 7.855 -5.007) 12.185 3.172 ( 3.845 3.845 1.822) 5.735 3.218 ( 1.233 1.233 -2.633) 3.158 3.560 ( 1.675 1.675 0.782) 2.495 3.570 ( 0.419 0.419 5.308) 5.341 3.811 ( -1.137 -1.137 0.605) 1.718 3.964 ( 4.303 4.303 10.134) 11.821 4.591 ( -6.138 -6.138 4.030) 9.570 4.653 ( 0.176 0.176 1.907) 1.924 5.005 ( 3.443 3.443 13.944) 14.769 5.534 ( 0.333 0.333 -8.204) 8.218 5.691 ( -4.986 -4.986 -3.000) 7.663 6.054 ( -0.504 -0.504 4.819) 4.872 6.754 ( 6.804 6.804 -12.217) 15.551 6.898 ( 0.129 0.129 -11.951) 11.953 7.204 ( 10.719 10.719 10.445) 18.409 7.301 ( -2.921 -2.921 0.916) 4.231 7.453 ( 0.864 0.864 -1.594) 2.008 7.608 ( -8.560 -8.560 9.786) 15.567 7.922 ( -0.091 -0.091 10.127) 10.128 8.037 ( -0.320 -0.320 3.366) 3.397 8.055 ( -1.942 -1.942 3.120) 4.157 8.112 ( -2.661 -2.661 -1.607) 4.092 8.533 ( -8.695 -8.695 -4.828) 13.211 8.705 ( -6.674 -6.674 1.876) 9.623 9.569 ( 12.043 12.043 7.152) 18.473 9.980 ( 2.359 2.359 -14.171) 14.558 10.072 ( 3.000 3.000 -8.548) 9.543 10.614 ( 0.257 0.257 3.147) 3.168 11.094 ( -2.451 -2.451 -20.354) 20.647 11.908 ( -14.974 -14.974 10.325) 23.560 12.125 ( -3.244 -3.244 -3.076) 5.523 12.531 ( 2.385 2.385 -2.712) 4.328 12.547 ( 2.178 2.178 -2.889) 4.223 13.158 ( 13.270 13.270 -1.193) 18.804 13.577 ( 9.119 9.119 -13.732) 18.839 14.400 ( -6.972 -6.972 16.144) 18.917 16.724 ( 3.185 3.185 -4.642) 6.468 16.759 ( 0.311 0.311 -4.508) 4.530 17.139 ( -7.639 -7.639 11.248) 15.595 17.547 ( 4.030 4.030 13.753) 14.888 18.043 ( -0.812 -0.812 -2.948) 3.164 18.429 ( -4.139 -4.139 9.948) 11.543 19.370 ( 3.748 3.748 -6.136) 8.109 19.516 ( 3.808 3.808 -7.482) 9.219 20.036 ( -0.868 -0.868 4.063) 4.244 20.426 ( -7.821 -7.821 -2.045) 11.248 20.582 ( -9.301 -9.301 -3.017) 13.495 22.121 ( 18.748 18.748 -5.309) 27.040 23.744 ( 1.844 1.844 5.015) 5.652 23.936 ( -2.255 -2.255 -2.144) 3.843 23.963 ( -1.557 -1.557 -1.875) 2.892 24.323 ( 4.310 4.310 -7.523) 9.682 24.414 ( 0.918 0.918 -1.838) 2.250 24.458 ( 0.613 0.613 0.272) 0.908 24.469 ( 0.548 0.548 -0.469) 0.906 24.878 ( -3.710 -3.710 9.851) 11.160 25.153 ( -6.518 -6.518 0.372) 9.225 25.554 ( 2.947 2.947 2.836) 5.042 25.626 ( 1.555 1.555 2.069) 3.019 25.875 ( -4.544 -4.544 -2.708) 6.973 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 8.607 2.385 -2.385) 9.244 1.910 ( -0.502 4.886 -4.886) 6.929 2.126 ( 6.404 -5.146 5.146) 9.694 2.177 ( 3.408 -4.086 4.086) 6.709 2.337 ( -5.479 0.679 -0.679) 5.563 2.411 ( -9.362 2.546 -2.546) 10.030 2.671 ( -6.397 -5.749 5.749) 10.346 2.682 ( -7.165 -5.934 5.934) 11.035 2.965 ( 7.844 7.472 -7.472) 13.160 3.197 ( 4.253 2.323 -2.323) 5.374 3.202 ( 5.325 4.668 -4.668) 8.482 3.554 ( 6.032 -6.230 6.230) 10.678 3.660 ( -1.319 2.209 -2.209) 3.392 3.801 ( -7.000 2.175 -2.175) 7.646 4.080 ( 1.240 -3.313 3.313) 4.847 4.553 ( 0.177 -9.132 9.132) 12.916 4.691 ( -8.344 -0.618 0.618) 8.390 5.252 ( 10.552 -7.999 7.999) 15.470 5.374 ( 5.059 3.823 -3.823) 7.404 5.606 ( -11.262 3.138 -3.138) 12.105 6.100 ( -4.296 -2.838 2.838) 5.879 6.737 ( 7.002 8.117 -8.117) 13.446 6.781 ( 3.279 7.141 -7.141) 10.618 7.278 ( 1.601 -0.868 0.868) 2.018 7.324 ( -0.838 2.396 -2.396) 3.491 7.490 ( 5.290 2.493 -2.493) 6.357 7.617 ( -9.145 -11.554 11.554) 18.725 8.010 ( 1.728 -4.005 4.005) 5.921 8.062 ( -2.006 0.217 -0.217) 2.029 8.072 ( -2.686 -2.982 2.982) 4.999 8.140 ( -0.636 -6.611 6.611) 9.371 8.345 ( -9.090 -2.693 2.693) 9.855 8.672 ( -11.778 -3.109 3.109) 12.572 9.762 ( 10.937 4.803 -4.803) 12.875 9.855 ( 5.358 7.342 -7.342) 11.684 10.023 ( 7.657 3.384 -3.384) 9.029 10.686 ( 4.468 0.498 -0.498) 4.523 10.872 ( -3.543 8.526 -8.526) 12.567 11.880 ( -17.989 -12.730 12.730) 25.450 12.074 ( -2.665 -0.973 0.973) 2.999 12.535 ( 2.522 3.303 -3.303) 5.308 12.535 ( 2.141 3.909 -3.909) 5.928 13.250 ( 22.028 2.975 -2.975) 22.426 13.541 ( 0.674 15.112 -15.112) 21.382 14.466 ( -6.652 -11.312 11.312) 17.325 16.718 ( 1.675 2.297 -2.297) 3.654 16.724 ( 1.665 4.070 -4.070) 5.992 17.164 ( -7.572 -10.142 10.142) 16.219 17.726 ( 7.887 -6.043 6.043) 11.629 17.965 ( -6.628 1.486 -1.486) 6.953 18.470 ( -9.564 -6.000 6.000) 12.786 19.367 ( 8.983 4.117 -4.117) 10.705 19.479 ( 2.466 9.045 -9.045) 13.027 20.173 ( 5.798 -9.615 9.615) 14.783 20.188 ( 1.111 -4.863 4.863) 6.966 20.544 ( -23.658 4.000 -4.000) 24.324 22.221 ( 21.173 12.674 -12.674) 27.741 23.823 ( 1.368 -1.804 1.804) 2.895 23.870 ( -0.444 -0.597 0.597) 0.953 23.941 ( -3.085 0.929 -0.929) 3.353 24.298 ( 5.160 6.850 -6.850) 10.975 24.407 ( 0.650 0.782 -0.782) 1.282 24.464 ( 0.800 0.162 -0.162) 0.832 24.471 ( 0.201 0.377 -0.377) 0.570 24.935 ( 0.027 -8.504 8.504) 12.027 25.097 ( -11.046 -2.090 2.090) 11.435 25.616 ( 4.787 -1.881 1.881) 5.477 25.634 ( 1.731 -0.826 0.826) 2.088 25.818 ( -7.400 0.768 -0.768) 7.479 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 13.564 13.564 13.564) 23.494 1.390 ( 13.564 13.564 13.564) 23.494 2.352 ( -1.085 -1.085 -1.085) 1.879 2.352 ( -1.085 -1.085 -1.085) 1.879 2.378 ( -5.566 -5.566 -5.566) 9.640 2.422 ( 0.029 0.029 0.029) 0.050 2.648 ( 20.257 20.257 20.257) 35.086 2.703 ( -2.638 -2.638 -2.638) 4.569 2.703 ( -2.638 -2.638 -2.638) 4.569 3.185 ( -1.185 -1.185 -1.185) 2.052 3.185 ( -1.185 -1.185 -1.185) 2.052 3.571 ( 1.324 1.324 1.324) 2.294 3.571 ( 1.324 1.324 1.324) 2.294 3.757 ( 4.483 4.483 4.483) 7.765 3.761 ( -4.926 -4.926 -4.926) 8.531 4.651 ( -1.920 -1.920 -1.920) 3.325 4.651 ( -1.920 -1.920 -1.920) 3.325 4.667 ( 6.356 6.356 6.356) 11.009 5.700 ( -0.426 -0.426 -0.426) 0.738 5.700 ( -0.426 -0.426 -0.426) 0.738 5.977 ( 0.221 0.221 0.221) 0.383 6.644 ( 21.864 21.864 21.864) 37.870 7.148 ( -3.349 -3.349 -3.349) 5.800 7.148 ( -3.349 -3.349 -3.349) 5.800 7.157 ( -4.916 -4.916 -4.916) 8.516 7.556 ( -3.193 -3.193 -3.193) 5.530 7.556 ( -3.193 -3.193 -3.193) 5.530 7.771 ( 2.030 2.030 2.030) 3.516 7.994 ( 0.268 0.268 0.268) 0.463 7.994 ( 0.268 0.268 0.268) 0.463 8.181 ( -2.304 -2.304 -2.304) 3.991 8.675 ( -2.341 -2.341 -2.341) 4.055 8.675 ( -2.341 -2.341 -2.341) 4.055 9.289 ( 11.260 11.260 11.260) 19.503 10.302 ( -5.431 -5.431 -5.431) 9.407 10.302 ( -5.431 -5.431 -5.431) 9.407 10.520 ( -0.864 -0.864 -0.864) 1.496 11.705 ( -9.099 -9.099 -9.099) 15.759 11.705 ( -9.099 -9.099 -9.099) 15.759 12.260 ( -4.912 -4.912 -4.912) 8.507 12.544 ( 1.193 1.193 1.193) 2.067 12.544 ( 1.193 1.193 1.193) 2.067 13.157 ( 6.276 6.276 6.276) 10.870 13.892 ( 3.814 3.814 3.814) 6.606 13.892 ( 3.814 3.814 3.814) 6.606 16.860 ( -1.807 -1.807 -1.807) 3.130 16.891 ( -0.392 -0.392 -0.392) 0.679 16.891 ( -0.392 -0.392 -0.392) 0.679 17.237 ( 6.973 6.973 6.973) 12.078 18.113 ( 4.492 4.492 4.492) 7.780 18.113 ( 4.492 4.492 4.492) 7.780 19.559 ( -2.817 -2.817 -2.817) 4.879 19.559 ( -2.817 -2.817 -2.817) 4.879 20.126 ( -1.737 -1.737 -1.737) 3.009 20.590 ( -6.223 -6.223 -6.223) 10.778 20.590 ( -6.223 -6.223 -6.223) 10.778 22.029 ( 11.437 11.437 11.437) 19.810 23.628 ( 2.965 2.965 2.965) 5.135 24.006 ( -1.930 -1.930 -1.930) 3.343 24.006 ( -1.930 -1.930 -1.930) 3.343 24.381 ( -0.264 -0.264 -0.264) 0.457 24.441 ( 0.783 0.783 0.783) 1.356 24.441 ( 0.783 0.783 0.783) 1.356 24.643 ( -0.788 -0.788 -0.788) 1.364 24.643 ( -0.788 -0.788 -0.788) 1.364 25.184 ( -3.098 -3.098 -3.098) 5.367 25.522 ( 3.173 3.173 3.173) 5.495 25.522 ( 3.173 3.173 3.173) 5.495 25.960 ( -4.149 -4.149 -4.149) 7.186 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 9.683 9.908 9.908) 17.032 1.757 ( 7.877 11.810 11.810) 18.466 2.114 ( 4.103 -7.895 -7.895) 11.895 2.271 ( 4.039 -5.289 -5.289) 8.501 2.363 ( -7.268 -0.101 -0.101) 7.270 2.480 ( -8.213 2.953 2.953) 9.214 2.582 ( -5.924 -4.672 -4.672) 8.874 2.621 ( -8.520 -2.751 -2.751) 9.366 3.104 ( 9.246 8.850 8.850) 15.561 3.122 ( 7.474 -1.151 -1.151) 7.649 3.251 ( -1.803 3.837 3.837) 5.718 3.467 ( 12.698 -4.691 -4.691) 14.327 3.718 ( -5.294 0.543 0.543) 5.349 3.719 ( -6.410 6.278 6.278) 10.950 3.925 ( 5.331 6.278 6.278) 10.356 4.490 ( 3.716 -5.945 -5.945) 9.192 4.678 ( -10.571 1.199 1.199) 10.707 4.900 ( 7.698 9.656 9.656) 15.676 5.619 ( 3.507 -6.598 -6.598) 9.969 5.665 ( -0.516 -1.107 -1.107) 1.648 6.014 ( -6.534 2.427 2.427) 7.380 6.955 ( 6.178 -4.847 -4.847) 9.228 7.011 ( 1.261 -5.185 -5.185) 7.440 7.173 ( 4.495 7.575 7.575) 11.617 7.236 ( 1.780 10.487 10.487) 14.937 7.449 ( -2.713 -2.822 -2.822) 4.826 7.475 ( -5.629 -2.223 -2.223) 6.448 7.844 ( 2.165 2.811 2.811) 4.527 8.009 ( -1.447 1.080 1.080) 2.104 8.017 ( -2.101 1.219 1.219) 2.718 8.111 ( -2.181 -2.363 -2.363) 3.991 8.500 ( -2.904 -8.394 -8.394) 12.221 8.643 ( -12.392 -1.066 -1.066) 12.483 9.607 ( 11.981 10.822 10.822) 19.436 10.133 ( 5.220 -4.803 -4.803) 8.566 10.142 ( 1.163 -6.543 -6.543) 9.326 10.578 ( -1.092 4.375 4.375) 6.282 11.277 ( 2.796 -13.595 -13.595) 19.429 11.664 ( -23.654 -0.732 -0.732) 23.677 12.123 ( -3.671 -4.184 -4.184) 6.964 12.571 ( 1.341 0.589 0.589) 1.579 12.577 ( 0.290 1.036 1.036) 1.493 13.271 ( 19.877 2.186 2.186) 20.116 13.869 ( 4.966 0.085 0.085) 4.967 14.113 ( -6.852 5.611 5.611) 10.484 16.787 ( 2.055 -2.305 -2.305) 3.853 16.848 ( -0.135 -0.664 -0.664) 0.948 16.943 ( -4.571 1.184 1.184) 4.868 17.471 ( 5.674 8.751 8.751) 13.615 18.081 ( 4.576 -3.336 -3.336) 6.573 18.302 ( -9.712 4.878 4.878) 11.913 19.459 ( 5.963 -2.096 -2.096) 6.659 19.587 ( -1.587 3.060 3.060) 4.609 20.038 ( 4.942 -3.631 -3.631) 7.127 20.289 ( 1.771 -10.184 -10.184) 14.511 20.586 ( -23.663 1.000 1.000) 23.705 22.302 ( 19.162 7.316 7.316) 21.777 23.720 ( 2.000 3.450 3.450) 5.273 23.930 ( -0.504 -2.974 -2.974) 4.235 23.969 ( -3.276 -1.011 -1.011) 3.574 24.374 ( -0.331 -0.204 -0.204) 0.440 24.459 ( 0.895 0.432 0.432) 1.084 24.462 ( 0.904 0.658 0.658) 1.297 24.540 ( 6.302 -2.730 -2.730) 7.391 24.722 ( -3.876 2.526 2.526) 5.271 25.104 ( -7.932 -2.405 -2.405) 8.631 25.568 ( 5.296 1.120 1.120) 5.527 25.608 ( 2.384 1.510 1.510) 3.201 25.860 ( -7.693 -2.369 -2.369) 8.391 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 9.277 -0.000 -0.000) 9.277 2.009 ( 3.715 -0.000 -0.000) 3.715 2.027 ( 8.185 -0.000 -0.000) 8.185 2.090 ( 2.258 0.000 0.000) 2.258 2.353 ( -2.223 -0.000 -0.000) 2.223 2.504 ( -11.120 -0.000 -0.000) 11.120 2.537 ( -9.951 -0.000 -0.000) 9.951 2.575 ( -9.370 -0.000 -0.000) 9.370 3.108 ( 8.769 -0.000 -0.000) 8.769 3.195 ( 5.418 -0.000 -0.000) 5.418 3.332 ( -0.162 -0.000 -0.000) 0.162 3.391 ( 13.795 -0.000 -0.000) 13.795 3.730 ( -4.239 -0.000 -0.000) 4.239 3.835 ( -8.333 -0.000 -0.000) 8.333 4.028 ( 3.604 -0.000 -0.000) 3.604 4.385 ( 3.117 -0.000 -0.000) 3.117 4.699 ( -11.747 -0.000 -0.000) 11.747 5.122 ( 14.004 -0.000 -0.000) 14.004 5.437 ( 2.184 -0.000 -0.000) 2.184 5.647 ( -1.427 -0.000 -0.000) 1.427 6.061 ( -9.540 -0.000 -0.000) 9.540 6.899 ( 4.177 -0.000 -0.000) 4.177 6.911 ( 6.371 -0.000 -0.000) 6.371 7.253 ( 1.178 -0.000 -0.000) 1.178 7.320 ( -6.440 0.000 0.000) 6.440 7.443 ( -6.337 -0.000 -0.000) 6.337 7.526 ( 5.731 -0.000 -0.000) 5.731 7.897 ( 4.898 -0.000 -0.000) 4.898 8.047 ( -2.421 -0.000 -0.000) 2.421 8.065 ( -2.445 -0.000 -0.000) 2.445 8.066 ( -2.273 -0.000 -0.000) 2.273 8.304 ( -4.714 -0.000 -0.000) 4.714 8.626 ( -15.598 -0.000 -0.000) 15.598 9.837 ( 10.634 -0.000 -0.000) 10.634 9.976 ( 6.379 -0.000 -0.000) 6.379 10.062 ( 8.201 -0.000 -0.000) 8.201 10.689 ( 2.878 -0.000 -0.000) 2.878 11.033 ( -0.744 -0.000 -0.000) 0.744 11.655 ( -24.006 -0.000 -0.000) 24.006 12.058 ( -3.302 -0.000 -0.000) 3.302 12.579 ( 1.380 -0.000 -0.000) 1.380 12.593 ( -0.152 -0.000 -0.000) 0.152 13.299 ( 24.710 -0.000 -0.000) 24.710 13.874 ( 0.924 -0.000 -0.000) 0.924 14.194 ( -6.313 -0.000 -0.000) 6.313 16.753 ( 1.655 -0.000 -0.000) 1.655 16.839 ( -0.282 -0.000 -0.000) 0.282 16.959 ( -4.187 -0.000 -0.000) 4.187 17.635 ( 8.519 -0.000 -0.000) 8.519 17.995 ( -1.902 -0.000 -0.000) 1.902 18.372 ( -13.705 -0.000 -0.000) 13.705 19.434 ( 9.216 -0.000 -0.000) 9.216 19.664 ( 1.873 -0.000 -0.000) 1.873 19.978 ( 6.075 -0.000 -0.000) 6.075 20.109 ( 0.836 -0.000 -0.000) 0.836 20.605 ( -25.631 -0.000 -0.000) 25.631 22.410 ( 22.176 -0.000 -0.000) 22.176 23.796 ( 1.488 -0.000 -0.000) 1.488 23.861 ( -0.120 -0.000 -0.000) 0.120 23.954 ( -3.471 -0.000 -0.000) 3.471 24.371 ( -0.382 -0.000 -0.000) 0.382 24.465 ( 0.897 -0.000 -0.000) 0.897 24.477 ( 0.220 -0.000 -0.000) 0.220 24.496 ( 6.979 -0.000 -0.000) 6.979 24.763 ( -0.740 -0.000 -0.000) 0.740 25.065 ( -11.260 -0.000 -0.000) 11.260 25.584 ( 5.195 -0.000 -0.000) 5.195 25.621 ( 2.596 -0.000 -0.000) 2.596 25.831 ( -9.014 -0.000 -0.000) 9.014 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 27.635 0.000 0.000) 27.635 0.816 ( 27.635 0.000 0.000) 27.635 1.678 ( 55.120 0.000 0.000) 55.120 2.390 ( -0.753 -0.000 -0.000) 0.753 2.390 ( -0.753 -0.000 -0.000) 0.753 2.392 ( -0.011 -0.000 -0.000) 0.011 2.657 ( -6.155 -0.000 -0.000) 6.155 2.732 ( 1.296 0.000 0.000) 1.296 2.732 ( 1.296 0.000 0.000) 1.296 3.283 ( -6.151 -0.000 -0.000) 6.151 3.340 ( -2.266 -0.000 -0.000) 2.266 3.574 ( -11.816 -0.000 -0.000) 11.816 3.583 ( 3.454 0.000 0.000) 3.454 3.583 ( 3.454 0.000 0.000) 3.454 4.002 ( -19.380 -0.000 -0.000) 19.380 4.423 ( 8.622 0.000 0.000) 8.622 4.749 ( 3.706 0.000 0.000) 3.706 4.749 ( 3.706 0.000 0.000) 3.706 5.736 ( 2.635 0.000 0.000) 2.635 5.736 ( 2.635 0.000 0.000) 2.635 5.765 ( 35.769 0.000 0.000) 35.769 5.855 ( -4.237 -0.000 -0.000) 4.237 7.127 ( -16.351 -0.000 -0.000) 16.351 7.328 ( -9.858 -0.000 -0.000) 9.858 7.581 ( -6.076 -0.000 -0.000) 6.076 7.581 ( -6.076 -0.000 -0.000) 6.076 7.591 ( 10.910 0.000 0.000) 10.910 7.785 ( 4.713 0.000 0.000) 4.713 7.984 ( 1.521 0.000 0.000) 1.521 7.984 ( 1.521 0.000 0.000) 1.521 8.245 ( -1.193 -0.000 -0.000) 1.193 8.724 ( 4.856 0.000 0.000) 4.856 8.724 ( 4.856 0.000 0.000) 4.856 8.843 ( 7.784 0.000 0.000) 7.784 10.441 ( -14.411 -0.000 -0.000) 14.411 10.441 ( -14.411 -0.000 -0.000) 14.411 10.716 ( 2.448 0.000 0.000) 2.448 12.127 ( -28.819 -0.000 -0.000) 28.819 12.224 ( -0.698 -0.000 -0.000) 0.698 12.224 ( -0.698 -0.000 -0.000) 0.698 12.574 ( -6.733 -0.000 -0.000) 6.733 12.602 ( 4.520 0.000 0.000) 4.520 12.602 ( 4.520 0.000 0.000) 4.520 13.419 ( -9.704 -0.000 -0.000) 9.704 14.073 ( 22.470 0.000 0.000) 22.470 16.769 ( -7.169 -0.000 -0.000) 7.169 16.912 ( -3.671 -0.000 -0.000) 3.671 17.063 ( 10.188 0.000 0.000) 10.188 17.063 ( 10.188 0.000 0.000) 10.188 17.823 ( 5.261 0.000 0.000) 5.261 18.017 ( 15.153 0.000 0.000) 15.153 19.650 ( -9.311 -0.000 -0.000) 9.311 19.650 ( -9.311 -0.000 -0.000) 9.311 20.244 ( -0.481 -0.000 -0.000) 0.481 20.917 ( 0.914 0.000 0.000) 0.914 20.917 ( 0.914 0.000 0.000) 0.914 21.389 ( -5.189 -0.000 -0.000) 5.189 23.535 ( 3.944 0.000 0.000) 3.944 24.077 ( -1.666 -0.000 -0.000) 1.666 24.077 ( -1.666 -0.000 -0.000) 1.666 24.383 ( -1.617 -0.000 -0.000) 1.617 24.412 ( 1.024 0.000 0.000) 1.024 24.412 ( 1.024 0.000 0.000) 1.024 24.555 ( -10.044 -0.000 -0.000) 10.044 24.810 ( 4.851 0.000 0.000) 4.851 25.343 ( 2.742 0.000 0.000) 2.742 25.343 ( 2.742 0.000 0.000) 2.742 25.390 ( 3.877 0.000 0.000) 3.877 26.105 ( -2.721 -0.000 -0.000) 2.721 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 7.091 7.091 2.887) 10.435 1.972 ( 7.468 7.468 -0.735) 10.587 2.097 ( 1.470 1.470 5.641) 6.011 2.228 ( 2.263 2.263 -3.964) 5.095 2.305 ( -5.772 -5.772 -1.864) 8.372 2.353 ( -2.529 -2.529 -6.853) 7.730 2.490 ( -7.801 -7.801 4.973) 12.102 2.495 ( -6.709 -6.709 3.465) 10.100 3.164 ( 6.440 6.440 -4.921) 10.352 3.269 ( 1.663 1.663 1.507) 2.793 3.291 ( 2.949 2.949 0.529) 4.204 3.608 ( 2.656 2.656 0.247) 3.764 3.624 ( 2.327 2.327 0.458) 3.322 3.738 ( -3.277 -3.277 1.794) 4.969 4.055 ( 2.103 2.103 3.182) 4.355 4.471 ( -2.349 -2.349 1.067) 3.489 4.553 ( -5.910 -5.910 0.650) 8.384 5.217 ( 10.465 10.465 14.014) 20.382 5.556 ( -4.064 -4.064 -8.127) 9.953 5.568 ( 0.826 0.826 -7.047) 7.143 5.971 ( -4.636 -4.636 3.900) 7.628 6.946 ( 6.595 6.595 -8.486) 12.610 6.947 ( 3.118 3.118 -6.046) 7.484 7.225 ( -3.009 -3.009 9.985) 10.854 7.340 ( -1.964 -1.964 -3.267) 4.288 7.356 ( -7.694 -7.694 1.065) 10.933 7.557 ( 6.120 6.120 4.920) 9.955 7.977 ( 3.955 3.955 6.850) 8.843 8.010 ( -0.721 -0.721 1.310) 1.660 8.031 ( 0.640 0.640 5.144) 5.223 8.051 ( -1.914 -1.914 -1.614) 3.152 8.306 ( -6.587 -6.587 -10.522) 14.052 8.474 ( -9.298 -9.298 2.327) 13.353 9.888 ( 9.797 9.797 5.852) 15.040 10.057 ( 2.342 2.342 -8.916) 9.511 10.133 ( 0.831 0.831 -2.038) 2.353 10.713 ( 7.303 7.303 7.652) 12.854 11.040 ( -1.358 -1.358 -19.270) 19.365 11.454 ( -16.308 -16.308 10.799) 25.466 12.032 ( -2.935 -2.935 -1.025) 4.276 12.587 ( 1.243 1.243 -0.646) 1.872 12.589 ( 0.966 0.966 -0.626) 1.503 13.540 ( 13.209 13.209 1.723) 18.760 13.798 ( 5.999 5.999 -15.623) 17.778 14.173 ( -9.030 -9.030 13.452) 18.548 16.779 ( 1.189 1.189 -1.913) 2.547 16.803 ( 2.110 2.110 -4.372) 5.293 16.950 ( -5.463 -5.463 6.669) 10.206 17.710 ( 7.521 7.521 10.159) 14.709 17.996 ( -2.037 -2.037 -10.822) 11.199 18.236 ( -8.951 -8.951 6.564) 14.259 19.540 ( 7.587 7.587 -1.818) 10.882 19.625 ( 3.919 3.919 -2.343) 6.017 20.062 ( 1.727 1.727 3.693) 4.428 20.218 ( -6.463 -6.463 -1.234) 9.223 20.295 ( -10.240 -10.240 -2.015) 14.620 22.576 ( 12.415 12.415 -1.669) 17.637 23.800 ( 2.082 2.082 3.444) 4.532 23.881 ( -1.473 -1.473 -2.675) 3.390 23.915 ( -1.852 -1.852 -0.444) 2.656 24.367 ( -0.011 -0.011 -0.311) 0.311 24.474 ( 0.470 0.470 0.097) 0.672 24.476 ( 0.462 0.462 0.092) 0.659 24.546 ( 6.590 6.590 -7.726) 12.105 24.786 ( -2.473 -2.473 10.394) 10.967 24.958 ( -7.227 -7.227 -2.308) 10.477 25.630 ( 2.149 2.149 1.110) 3.236 25.655 ( 0.574 0.574 0.876) 1.194 25.736 ( -4.569 -4.569 -1.306) 6.592 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 22.851 -7.939 0.000) 24.191 1.267 ( 22.383 -9.854 0.000) 24.457 2.278 ( -5.514 8.343 -0.000) 10.000 2.347 ( -1.667 3.185 -0.000) 3.595 2.447 ( 11.731 -6.004 0.000) 13.178 2.465 ( 21.945 -9.800 0.000) 24.034 2.566 ( -5.353 -4.741 -0.000) 7.150 2.715 ( 0.844 4.494 -0.000) 4.573 2.767 ( 1.787 -1.832 0.000) 2.559 3.155 ( -3.707 5.926 -0.000) 6.990 3.287 ( -2.493 1.815 -0.000) 3.083 3.452 ( -0.206 4.342 -0.000) 4.347 3.640 ( 2.390 -2.328 0.000) 3.336 3.656 ( 0.977 -3.838 0.000) 3.961 3.809 ( -6.362 -2.516 -0.000) 6.841 4.537 ( 5.080 0.210 0.000) 5.085 4.770 ( 5.726 4.606 0.000) 7.349 4.821 ( 5.447 -1.132 0.000) 5.563 5.680 ( -2.636 6.262 -0.000) 6.794 5.767 ( 4.411 3.073 0.000) 5.375 5.917 ( 1.056 -9.376 0.000) 9.435 6.359 ( 27.376 -15.814 0.000) 31.615 6.896 ( -15.304 -1.300 -0.000) 15.359 7.140 ( -12.052 3.881 -0.000) 12.661 7.469 ( -5.254 2.954 -0.000) 6.027 7.489 ( -5.387 0.602 -0.000) 5.420 7.699 ( 10.249 6.760 0.000) 12.278 7.848 ( 6.381 1.469 0.000) 6.548 8.013 ( 1.882 -0.822 0.000) 2.053 8.029 ( 2.245 -2.180 0.000) 3.129 8.218 ( -0.441 2.318 -0.000) 2.360 8.744 ( 3.481 5.782 -0.000) 6.749 8.813 ( 4.979 -2.055 0.000) 5.386 9.045 ( 9.365 -9.321 0.000) 13.213 10.182 ( -16.600 3.946 -0.000) 17.063 10.226 ( -17.421 -1.568 -0.000) 17.491 10.697 ( 0.562 4.761 -0.000) 4.794 11.587 ( -24.998 11.994 -0.000) 27.726 12.193 ( -1.446 2.152 -0.000) 2.593 12.276 ( -4.072 -5.901 0.000) 7.170 12.502 ( -4.449 -2.575 -0.000) 5.141 12.614 ( 3.217 6.394 -0.000) 7.157 12.697 ( 1.731 -2.932 0.000) 3.405 13.386 ( -10.840 -15.318 0.000) 18.766 14.334 ( 20.128 5.071 0.000) 20.757 16.696 ( -5.961 -2.809 -0.000) 6.590 16.841 ( -5.366 0.580 -0.000) 5.397 17.187 ( 13.648 6.360 0.000) 15.057 17.257 ( 13.268 -2.889 0.000) 13.579 17.936 ( 6.465 -2.665 0.000) 6.993 18.259 ( 15.479 -3.101 0.000) 15.786 19.493 ( -10.565 1.537 -0.000) 10.676 19.528 ( -10.809 -3.220 -0.000) 11.279 20.172 ( -0.165 8.291 -0.000) 8.293 20.706 ( -2.902 20.512 -0.000) 20.717 20.969 ( -0.600 -6.729 0.000) 6.756 21.486 ( -5.506 -17.513 0.000) 18.358 23.612 ( 5.218 -1.508 0.000) 5.432 24.031 ( -2.062 2.628 -0.000) 3.340 24.048 ( -1.771 0.468 -0.000) 1.832 24.327 ( -8.767 -2.254 -0.000) 9.052 24.423 ( 0.119 0.238 -0.000) 0.266 24.429 ( 0.812 -0.348 0.000) 0.884 24.460 ( -3.071 -0.933 -0.000) 3.210 24.875 ( 7.158 3.052 0.000) 7.781 25.347 ( 2.442 3.119 -0.000) 3.961 25.392 ( 4.047 0.182 0.000) 4.052 25.489 ( 3.663 -4.073 0.000) 5.478 26.044 ( -3.636 1.620 -0.000) 3.981 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 10.237 -4.774 0.000) 11.296 1.681 ( 16.203 -9.709 0.000) 18.889 2.057 ( -2.907 7.369 -0.000) 7.922 2.250 ( -2.289 6.872 -0.000) 7.243 2.458 ( -3.771 -2.273 -0.000) 4.403 2.578 ( -6.502 -2.458 -0.000) 6.951 2.689 ( 5.479 -0.991 0.000) 5.568 2.825 ( -1.486 -4.466 0.000) 4.707 2.831 ( 1.673 -2.983 0.000) 3.420 3.086 ( 3.981 4.351 -0.000) 5.897 3.204 ( -4.766 3.996 -0.000) 6.220 3.426 ( 9.780 6.132 0.000) 11.544 3.673 ( -4.962 -4.691 -0.000) 6.828 3.852 ( 13.783 -6.388 0.000) 15.192 3.874 ( 2.518 -7.423 0.000) 7.839 4.544 ( 6.092 7.363 -0.000) 9.557 4.787 ( 2.394 2.649 -0.000) 3.570 4.952 ( 9.986 -2.443 0.000) 10.280 5.505 ( -8.301 7.815 -0.000) 11.401 5.774 ( 6.030 6.101 -0.000) 8.578 6.083 ( 2.317 -9.040 0.000) 9.332 6.641 ( -13.479 -9.348 -0.000) 16.403 6.897 ( -11.683 3.638 -0.000) 12.236 7.018 ( 15.608 -12.257 0.000) 19.846 7.365 ( -4.072 1.740 -0.000) 4.429 7.424 ( -3.510 -0.539 -0.000) 3.552 7.722 ( 10.475 9.829 0.000) 14.364 7.933 ( 9.492 2.779 0.000) 9.890 8.067 ( 3.604 -1.962 0.000) 4.103 8.084 ( 1.224 -1.373 0.000) 1.839 8.176 ( 2.598 4.877 -0.000) 5.526 8.637 ( -1.310 11.983 -0.000) 12.055 8.901 ( 3.260 -1.477 0.000) 3.579 9.331 ( 8.415 -12.207 0.000) 14.826 9.917 ( -13.051 1.818 -0.000) 13.177 9.992 ( -16.344 0.964 -0.000) 16.373 10.646 ( -0.622 0.610 -0.000) 0.871 11.135 ( -20.710 5.113 -0.000) 21.332 12.139 ( -1.010 2.307 -0.000) 2.519 12.285 ( 0.668 0.773 -0.000) 1.021 12.495 ( -5.729 -6.142 0.000) 8.399 12.550 ( -0.898 3.447 -0.000) 3.562 12.743 ( 2.305 0.242 0.000) 2.318 13.478 ( -11.736 -18.022 0.000) 21.506 14.499 ( 16.290 8.255 0.000) 18.262 16.676 ( -4.254 -4.380 0.000) 6.105 16.758 ( -5.747 -0.366 -0.000) 5.758 17.270 ( 14.959 10.699 0.000) 18.391 17.481 ( 12.326 -1.515 0.000) 12.418 18.036 ( 4.037 -0.083 0.000) 4.038 18.515 ( 11.969 -4.136 0.000) 12.664 19.326 ( -9.600 1.143 -0.000) 9.668 19.450 ( -9.942 -6.750 -0.000) 12.017 20.065 ( 4.317 8.846 -0.000) 9.843 20.370 ( -3.710 18.257 -0.000) 18.630 21.058 ( -3.268 -8.633 0.000) 9.231 21.633 ( -7.259 -15.088 0.000) 16.743 23.717 ( 5.545 -2.231 0.000) 5.976 23.949 ( -2.697 3.986 -0.000) 4.813 24.020 ( -1.375 0.243 -0.000) 1.396 24.239 ( -10.358 -5.623 -0.000) 11.786 24.414 ( 0.045 0.643 -0.000) 0.644 24.442 ( 0.342 -0.338 0.000) 0.480 24.461 ( -0.060 -0.799 0.000) 0.802 24.920 ( 8.587 6.381 0.000) 10.698 25.340 ( 1.481 1.665 -0.000) 2.229 25.441 ( 4.209 1.482 0.000) 4.463 25.575 ( 3.013 -0.969 0.000) 3.165 25.977 ( -3.626 0.002 -0.000) 3.626 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 17.494 -4.781 4.781) 18.755 1.588 ( 15.695 -4.551 4.551) 16.963 2.171 ( -7.391 4.109 -4.109) 9.402 2.239 ( -2.336 3.563 -3.563) 5.553 2.486 ( -5.809 -3.812 3.812) 7.925 2.498 ( 1.520 -0.906 0.906) 1.988 2.736 ( 1.595 0.864 -0.864) 2.008 2.751 ( 1.213 0.809 -0.809) 1.668 2.791 ( 2.915 -2.847 2.847) 4.971 3.148 ( 3.162 2.121 -2.121) 4.359 3.232 ( -3.331 1.728 -1.728) 4.131 3.559 ( -0.593 2.024 -2.024) 2.923 3.568 ( 10.388 0.583 -0.583) 10.420 3.785 ( -1.159 -2.880 2.880) 4.234 3.815 ( 12.321 -6.120 6.120) 15.057 4.619 ( 4.980 -0.368 0.368) 5.007 4.784 ( 5.691 6.435 -6.435) 10.733 4.942 ( 7.859 -2.528 2.528) 8.634 5.593 ( -4.824 4.388 -4.388) 7.860 5.818 ( 3.556 3.720 -3.720) 6.349 5.991 ( 4.889 -4.493 4.493) 8.018 6.561 ( -12.243 -6.754 6.754) 15.528 6.921 ( 16.250 -7.560 7.560) 19.452 6.939 ( -13.426 2.496 -2.496) 13.882 7.376 ( -4.207 1.919 -1.919) 5.006 7.422 ( -5.341 -1.258 1.258) 5.629 7.808 ( 10.262 5.681 -5.681) 13.033 7.954 ( 10.355 1.657 -1.657) 10.617 8.039 ( 3.292 -0.242 0.242) 3.310 8.070 ( 1.420 -1.039 1.039) 2.043 8.216 ( 3.960 3.903 -3.903) 6.793 8.758 ( 1.642 6.663 -6.663) 9.566 8.837 ( 3.834 2.692 -2.692) 5.403 9.254 ( 8.354 -9.398 9.398) 15.698 9.948 ( -17.577 -0.055 0.055) 17.577 9.989 ( -15.175 -2.429 2.429) 15.559 10.654 ( -2.836 2.288 -2.288) 4.302 11.180 ( -25.734 3.486 -3.486) 26.202 12.192 ( 3.685 2.683 -2.683) 5.289 12.193 ( -3.862 1.131 -1.131) 4.180 12.454 ( -6.469 -4.114 4.114) 8.700 12.555 ( -0.167 6.743 -6.743) 9.537 12.845 ( 2.572 -7.708 7.708) 11.200 13.307 ( -10.247 -9.580 9.580) 16.987 14.560 ( 16.152 4.156 -4.156) 17.188 16.642 ( -4.242 -2.322 2.322) 5.365 16.757 ( -5.999 0.054 -0.054) 6.000 17.351 ( 15.001 6.575 -6.575) 17.649 17.473 ( 15.959 -1.434 1.434) 16.087 18.037 ( 4.676 -0.903 0.903) 4.848 18.472 ( 13.724 -0.340 0.340) 13.733 19.331 ( -10.263 0.326 -0.326) 10.274 19.405 ( -10.820 -3.756 3.756) 12.054 20.138 ( 2.592 5.600 -5.600) 8.333 20.654 ( -3.759 8.581 -8.581) 12.704 20.793 ( -4.265 5.326 -5.326) 8.655 21.571 ( -8.202 -19.167 19.167) 28.320 23.700 ( 5.815 -1.168 1.168) 6.045 23.997 ( -1.806 1.835 -1.835) 3.161 24.003 ( -2.451 1.257 -1.257) 3.027 24.199 ( -11.037 -3.596 3.596) 12.152 24.418 ( 0.055 0.553 -0.553) 0.784 24.442 ( 0.440 -0.423 0.423) 0.743 24.453 ( -0.027 -0.600 0.600) 0.849 24.972 ( 8.971 2.523 -2.523) 9.655 25.324 ( 2.258 5.503 -5.503) 8.103 25.486 ( 5.039 -1.527 1.527) 5.482 25.564 ( 3.155 -2.887 2.887) 5.160 25.969 ( -4.386 1.949 -1.949) 5.180 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -1.187 -1.187 -0.000) 1.679 1.937 ( -0.727 -0.727 0.000) 1.028 2.023 ( 6.422 6.422 -0.000) 9.083 2.135 ( 4.971 4.971 -0.000) 7.030 2.426 ( 2.443 2.443 -0.000) 3.455 2.538 ( -8.835 -8.835 -0.000) 12.495 2.771 ( -2.599 -2.599 0.000) 3.676 2.796 ( 1.430 1.430 -0.000) 2.022 2.887 ( -0.092 -0.092 0.000) 0.130 3.071 ( -1.169 -1.169 -0.000) 1.653 3.121 ( 1.645 1.645 -0.000) 2.327 3.471 ( 6.866 6.866 -0.000) 9.710 3.667 ( -5.549 -5.549 -0.000) 7.848 3.942 ( -4.010 -4.010 -0.000) 5.672 4.045 ( 5.689 5.689 -0.000) 8.045 4.552 ( 11.591 11.591 -0.000) 16.392 4.767 ( -0.966 -0.966 -0.000) 1.366 5.119 ( 9.727 9.727 -0.000) 13.756 5.301 ( -5.485 -5.485 -0.000) 7.757 5.773 ( 6.688 6.688 -0.000) 9.458 6.177 ( -4.359 -4.359 -0.000) 6.165 6.624 ( -8.498 -8.498 -0.000) 12.018 6.740 ( -5.972 -5.972 -0.000) 8.446 7.242 ( 0.814 0.814 -0.000) 1.151 7.326 ( -3.677 -3.677 -0.000) 5.200 7.406 ( -2.159 -2.159 -0.000) 3.053 7.726 ( 10.570 10.570 -0.000) 14.948 7.991 ( 6.156 6.156 -0.000) 8.706 8.096 ( -0.729 -0.729 -0.000) 1.030 8.126 ( 3.369 3.369 -0.000) 4.765 8.206 ( 5.909 5.909 -0.000) 8.357 8.462 ( 5.411 5.411 -0.000) 7.652 8.936 ( 0.702 0.702 -0.000) 0.993 9.544 ( -4.673 -4.673 -0.000) 6.609 9.799 ( -4.640 -4.640 -0.000) 6.562 9.811 ( -4.546 -4.546 -0.000) 6.429 10.660 ( -2.129 -2.129 -0.000) 3.011 10.923 ( -8.496 -8.496 -0.000) 12.015 12.114 ( 0.684 0.684 -0.000) 0.967 12.283 ( 4.338 4.338 -0.000) 6.134 12.508 ( -1.694 -1.694 0.000) 2.395 12.509 ( -6.933 -6.933 -0.000) 9.805 12.758 ( 1.846 1.846 -0.000) 2.610 13.527 ( -14.712 -14.712 -0.000) 20.806 14.556 ( 12.014 12.014 -0.000) 16.990 16.697 ( -2.282 -2.282 -0.000) 3.227 16.699 ( -5.263 -5.263 0.000) 7.444 17.301 ( 13.799 13.799 -0.000) 19.515 17.591 ( 5.605 5.605 -0.000) 7.926 18.059 ( 1.807 1.807 -0.000) 2.556 18.648 ( 3.055 3.055 -0.000) 4.320 19.234 ( -4.118 -4.118 -0.000) 5.823 19.431 ( -9.123 -9.123 -0.000) 12.902 20.065 ( 9.480 9.480 0.000) 13.407 20.167 ( 4.745 4.745 -0.000) 6.710 21.099 ( -6.587 -6.587 -0.000) 9.315 21.691 ( -11.000 -11.000 -0.000) 15.557 23.804 ( 1.906 1.906 -0.000) 2.696 23.870 ( 0.255 0.255 -0.000) 0.361 24.007 ( -0.580 -0.580 -0.000) 0.820 24.205 ( -8.209 -8.209 -0.000) 11.609 24.410 ( 0.474 0.474 -0.000) 0.670 24.447 ( -0.083 -0.083 -0.000) 0.117 24.467 ( -0.361 -0.361 -0.000) 0.511 24.936 ( 8.418 8.418 -0.000) 11.905 25.340 ( 1.054 1.054 -0.000) 1.491 25.461 ( 3.144 3.144 -0.000) 4.446 25.601 ( 1.894 1.894 -0.000) 2.679 25.951 ( -2.515 -2.515 -0.000) 3.556 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.940 2.182 4.481) 5.072 1.850 ( 5.417 -6.388 -2.094) 8.633 2.120 ( 7.716 2.876 2.822) 8.704 2.207 ( 2.599 2.819 -2.003) 4.326 2.423 ( -3.386 -0.444 0.489) 3.450 2.471 ( -5.409 2.200 -3.580) 6.849 2.742 ( -0.478 -2.104 2.045) 2.973 2.794 ( 1.645 0.282 -0.728) 1.820 2.831 ( 1.124 -3.514 -1.704) 4.064 3.114 ( -2.523 2.367 1.566) 3.797 3.150 ( -2.962 1.325 -0.739) 3.328 3.564 ( 5.892 2.434 2.040) 6.693 3.634 ( -0.335 0.687 1.671) 1.837 3.830 ( -2.298 -5.449 -3.796) 7.027 4.091 ( 12.586 -0.236 1.247) 12.649 4.683 ( 9.954 5.493 1.212) 11.433 4.779 ( 3.219 4.366 -4.555) 7.084 5.129 ( 10.537 -6.743 3.753) 13.061 5.405 ( -6.204 11.681 2.081) 13.389 5.776 ( 0.070 3.290 -10.997) 11.479 6.120 ( 3.477 -2.546 2.558) 5.012 6.518 ( -7.334 -10.493 4.640) 13.617 6.714 ( -13.267 0.843 -0.184) 13.295 7.213 ( 5.487 -6.758 3.764) 9.484 7.304 ( -3.201 0.730 -0.465) 3.316 7.391 ( -3.046 -2.744 2.333) 4.717 7.844 ( 9.172 8.103 -2.830) 12.561 8.032 ( 2.944 0.584 -0.525) 3.047 8.080 ( -0.844 -0.290 -0.522) 1.034 8.179 ( 14.474 4.040 -0.940) 15.057 8.234 ( 11.063 5.101 -5.419) 13.334 8.590 ( -1.089 14.477 -4.983) 15.350 8.859 ( 2.135 1.090 -9.323) 9.626 9.488 ( 2.473 -10.696 8.637) 13.968 9.740 ( -13.465 -2.937 1.472) 13.860 9.861 ( -8.865 -3.362 7.731) 12.233 10.612 ( -3.063 -3.706 0.571) 4.842 10.838 ( -18.969 -2.346 -0.734) 19.128 12.123 ( -0.858 1.918 -1.086) 2.365 12.246 ( 7.877 4.312 -8.600) 12.434 12.425 ( -7.692 -5.829 3.424) 10.240 12.465 ( -3.758 0.389 -3.972) 5.482 12.937 ( 1.642 -1.329 15.953) 16.092 13.327 ( -11.646 -13.381 1.258) 17.784 14.674 ( 11.978 7.884 -3.541) 14.770 16.637 ( -2.886 -3.985 1.624) 5.181 16.683 ( -5.009 -1.010 0.551) 5.140 17.430 ( 14.337 11.458 -7.393) 19.786 17.694 ( 13.557 2.573 4.215) 14.429 18.059 ( 0.678 2.259 -3.434) 4.166 18.631 ( 8.625 1.662 -4.389) 9.819 19.221 ( -7.056 -2.660 3.538) 8.329 19.330 ( -10.062 -6.980 2.543) 12.507 20.158 ( 10.433 2.805 0.075) 10.804 20.365 ( -2.515 17.867 4.296) 18.548 20.785 ( -6.482 -7.890 -20.996) 23.347 21.692 ( -12.652 -17.458 20.998) 30.096 23.802 ( 5.479 -1.613 0.821) 5.770 23.912 ( -2.807 3.969 0.456) 4.883 23.974 ( -1.839 -0.728 -3.209) 3.770 24.132 ( -8.198 -6.038 3.873) 10.893 24.413 ( 0.339 0.538 -0.483) 0.799 24.450 ( 0.027 -0.239 0.649) 0.692 24.461 ( -0.246 -0.610 0.170) 0.679 25.044 ( 9.497 6.331 -0.565) 11.428 25.281 ( 1.423 3.527 -8.387) 9.210 25.560 ( 4.693 1.298 4.914) 6.918 25.628 ( 2.500 0.155 1.136) 2.750 25.891 ( -4.068 -0.499 -3.743) 5.550 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -2.660 -2.660 -3.218) 4.951 1.792 ( 1.259 1.259 4.620) 4.951 2.270 ( 1.957 1.957 -4.195) 5.026 2.270 ( 3.449 3.449 -1.211) 5.026 2.351 ( 3.430 3.430 -3.430) 5.941 2.351 ( -2.554 -2.554 2.554) 4.423 2.755 ( -5.879 -5.879 5.879) 10.183 2.827 ( 2.849 2.849 -3.611) 5.411 2.827 ( 3.357 3.357 -2.595) 5.411 3.102 ( -2.067 -2.067 1.147) 3.141 3.102 ( -1.454 -1.454 2.374) 3.141 3.653 ( -0.353 -0.353 -1.530) 1.610 3.653 ( 0.903 0.903 0.981) 1.610 3.752 ( -0.309 -0.309 0.309) 0.535 4.189 ( 3.865 3.865 -3.865) 6.694 4.773 ( 5.019 5.019 -5.234) 8.819 4.773 ( 5.162 5.162 -4.947) 8.819 5.250 ( -4.927 -4.927 4.927) 8.533 5.514 ( -1.589 -1.589 -15.523) 15.684 5.514 ( 9.819 9.819 7.293) 15.684 6.197 ( 2.991 2.991 -2.991) 5.181 6.552 ( -8.426 -8.426 2.006) 12.083 6.552 ( -4.146 -4.146 10.566) 12.083 7.272 ( -1.425 -1.425 0.565) 2.093 7.272 ( -0.852 -0.852 1.712) 2.093 7.395 ( -3.849 -3.849 3.849) 6.667 7.892 ( 6.166 6.166 -6.166) 10.679 8.054 ( -0.262 -0.262 -1.231) 1.285 8.054 ( 0.733 0.733 0.760) 1.285 8.250 ( 9.446 9.446 -9.446) 16.361 8.435 ( 3.326 3.326 -16.839) 17.484 8.435 ( 12.335 12.335 1.179) 17.484 8.789 ( 4.902 4.902 -4.902) 8.490 9.610 ( -9.214 -9.214 3.075) 13.388 9.610 ( -5.121 -5.121 11.260) 13.388 9.876 ( -6.719 -6.719 6.719) 11.638 10.634 ( -7.867 -7.867 1.384) 11.211 10.634 ( -3.545 -3.545 10.027) 11.211 12.101 ( 0.827 0.827 -0.827) 1.432 12.264 ( 13.354 13.354 -13.354) 23.129 12.392 ( -6.177 -6.177 5.412) 10.277 12.392 ( -5.667 -5.667 6.432) 10.277 13.162 ( -10.895 -10.895 -0.720) 15.425 13.162 ( -3.152 -3.152 14.767) 15.425 14.734 ( 7.558 7.558 -7.558) 13.091 16.639 ( -2.953 -2.953 1.599) 4.472 16.639 ( -2.050 -2.050 3.404) 4.472 17.477 ( 11.581 11.581 -11.581) 20.058 17.935 ( -0.461 -0.461 -11.716) 11.734 17.935 ( 7.657 7.657 4.520) 11.734 18.654 ( 6.170 6.170 -6.170) 10.687 19.237 ( -7.494 -7.494 3.302) 11.101 19.237 ( -4.699 -4.699 8.891) 11.101 20.333 ( 3.498 3.498 -3.498) 6.059 20.429 ( -1.708 -1.708 -12.665) 12.893 20.429 ( 7.874 7.874 6.499) 12.893 21.759 ( -18.713 -18.713 18.713) 32.412 23.889 ( 0.117 0.117 -3.790) 3.793 23.889 ( 2.565 2.565 1.107) 3.793 23.898 ( -1.735 -1.735 1.735) 3.006 24.105 ( -5.560 -5.560 5.560) 9.630 24.412 ( 0.486 0.486 -0.486) 0.842 24.458 ( -0.478 -0.478 0.143) 0.692 24.458 ( -0.255 -0.255 0.590) 0.692 25.169 ( 2.775 2.775 -10.056) 10.795 25.169 ( 7.629 7.629 -0.348) 10.795 25.656 ( 0.502 0.502 -0.563) 0.906 25.656 ( 0.543 0.543 -0.481) 0.906 25.806 ( 0.222 0.222 -0.222) 0.385 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -1.322 -1.322 -1.322) 2.289 2.110 ( -1.297 -1.297 -1.297) 2.246 2.110 ( 2.618 2.618 2.618) 4.535 2.276 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.319 ( -1.793 -1.793 -1.793) 3.106 2.319 ( 0.888 0.888 0.888) 1.538 2.319 ( 0.905 0.905 0.905) 1.568 3.294 ( -2.347 -2.347 -2.347) 4.064 3.294 ( 1.162 1.162 1.162) 2.013 3.294 ( 1.185 1.185 1.185) 2.052 3.671 ( -0.596 -0.596 -0.596) 1.032 3.671 ( -0.585 -0.585 -0.585) 1.013 3.671 ( 1.181 1.181 1.181) 2.045 4.084 ( -0.000 -0.000 -0.000) 0.000 4.442 ( -0.000 -0.000 -0.000) 0.000 4.442 ( -0.000 -0.000 -0.000) 0.000 5.493 ( -3.328 -3.328 -3.328) 5.765 5.493 ( -3.265 -3.265 -3.265) 5.655 5.493 ( 6.593 6.593 6.593) 11.420 5.879 ( -0.000 -0.000 -0.000) 0.000 7.073 ( -2.730 -2.730 -2.730) 4.728 7.073 ( -2.678 -2.678 -2.678) 4.638 7.073 ( 5.408 5.408 5.408) 9.366 7.269 ( -0.000 -0.000 -0.000) 0.000 7.269 ( -0.000 -0.000 -0.000) 0.000 7.648 ( -0.000 -0.000 -0.000) 0.000 8.012 ( -0.638 -0.638 -0.638) 1.105 8.012 ( 0.316 0.316 0.316) 0.547 8.012 ( 0.322 0.322 0.322) 0.558 8.204 ( -4.270 -4.270 -4.270) 7.396 8.204 ( -4.189 -4.189 -4.189) 7.256 8.204 ( 8.460 8.460 8.460) 14.652 10.090 ( -1.964 -1.964 -1.964) 3.402 10.090 ( -1.927 -1.927 -1.927) 3.338 10.090 ( 3.891 3.891 3.891) 6.740 11.020 ( -6.384 -6.384 -6.384) 11.057 11.020 ( -6.263 -6.263 -6.263) 10.847 11.020 ( 12.646 12.646 12.646) 21.904 11.985 ( -0.000 -0.000 -0.000) 0.000 12.603 ( -0.000 -0.000 -0.000) 0.000 12.603 ( -0.000 -0.000 -0.000) 0.000 13.887 ( -5.196 -5.196 -5.196) 8.999 13.887 ( -5.097 -5.097 -5.097) 8.828 13.887 ( 10.293 10.293 10.293) 17.827 16.834 ( -1.312 -1.312 -1.312) 2.273 16.834 ( -1.287 -1.287 -1.287) 2.230 16.834 ( 2.600 2.600 2.600) 4.503 17.961 ( -4.549 -4.549 -4.549) 7.880 17.961 ( -4.463 -4.463 -4.463) 7.730 17.961 ( 9.012 9.012 9.012) 15.610 19.697 ( -0.000 -0.000 -0.000) 0.000 19.697 ( -0.000 -0.000 -0.000) 0.000 20.101 ( -0.686 -0.686 -0.686) 1.189 20.101 ( -0.673 -0.673 -0.673) 1.166 20.101 ( 1.360 1.360 1.360) 2.355 22.762 ( -0.000 -0.000 -0.000) 0.000 23.859 ( -0.951 -0.951 -0.951) 1.647 23.859 ( -0.933 -0.933 -0.933) 1.616 23.859 ( 1.884 1.884 1.884) 3.263 24.365 ( -0.000 -0.000 -0.000) 0.000 24.481 ( -0.000 -0.000 -0.000) 0.000 24.481 ( -0.000 -0.000 -0.000) 0.000 24.749 ( -6.830 -6.830 -6.830) 11.829 24.749 ( 3.382 3.382 3.382) 5.858 24.749 ( 3.448 3.448 3.448) 5.971 25.663 ( -0.228 -0.228 -0.228) 0.395 25.663 ( 0.113 0.113 0.113) 0.196 25.663 ( 0.115 0.115 0.115) 0.199 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 20.679 0.000 0.000) 20.679 1.516 ( 20.679 0.000 0.000) 20.679 2.304 ( -15.601 -0.000 -0.000) 15.601 2.345 ( -1.605 -0.000 -0.000) 1.605 2.345 ( -1.605 -0.000 -0.000) 1.605 2.420 ( 2.715 0.000 0.000) 2.715 2.732 ( 7.073 0.000 0.000) 7.073 2.769 ( 0.782 0.000 0.000) 0.782 2.769 ( 0.782 0.000 0.000) 0.782 3.202 ( 3.614 0.000 0.000) 3.614 3.261 ( -3.073 -0.000 -0.000) 3.073 3.627 ( 22.216 0.000 0.000) 22.216 3.660 ( 1.446 0.000 0.000) 1.446 3.660 ( 1.446 0.000 0.000) 1.446 3.674 ( -4.768 -0.000 -0.000) 4.768 4.630 ( 6.947 0.000 0.000) 6.947 4.888 ( 5.304 0.000 0.000) 5.304 4.888 ( 5.304 0.000 0.000) 5.304 5.704 ( -5.931 -0.000 -0.000) 5.931 5.879 ( 7.804 0.000 0.000) 7.804 5.879 ( 7.804 0.000 0.000) 7.804 6.439 ( -7.810 -0.000 -0.000) 7.810 6.816 ( 12.343 0.000 0.000) 12.343 6.986 ( -13.506 -0.000 -0.000) 13.506 7.401 ( -5.827 -0.000 -0.000) 5.827 7.401 ( -5.827 -0.000 -0.000) 5.827 7.913 ( 8.752 0.000 0.000) 8.752 7.987 ( 12.061 0.000 0.000) 12.061 8.029 ( 1.334 0.000 0.000) 1.334 8.029 ( 1.334 0.000 0.000) 1.334 8.279 ( 6.425 0.000 0.000) 6.425 8.871 ( 4.870 0.000 0.000) 4.870 8.871 ( 4.870 0.000 0.000) 4.870 9.097 ( 9.297 0.000 0.000) 9.297 9.952 ( -18.369 -0.000 -0.000) 18.369 9.952 ( -18.369 -0.000 -0.000) 18.369 10.695 ( -5.789 -0.000 -0.000) 5.789 11.246 ( -31.458 -0.000 -0.000) 31.458 12.189 ( -1.792 -0.000 -0.000) 1.792 12.189 ( -1.792 -0.000 -0.000) 1.792 12.388 ( -6.984 -0.000 -0.000) 6.984 12.741 ( 4.819 0.000 0.000) 4.819 12.741 ( 4.819 0.000 0.000) 4.819 13.115 ( -9.836 -0.000 -0.000) 9.836 14.621 ( 15.624 0.000 0.000) 15.624 16.607 ( -3.943 -0.000 -0.000) 3.943 16.758 ( -6.512 -0.000 -0.000) 6.512 17.455 ( 16.658 0.000 0.000) 16.658 17.455 ( 16.658 0.000 0.000) 16.658 18.019 ( 7.318 0.000 0.000) 7.318 18.459 ( 14.700 0.000 0.000) 14.700 19.343 ( -11.363 -0.000 -0.000) 11.363 19.343 ( -11.363 -0.000 -0.000) 11.363 20.245 ( 1.285 0.000 0.000) 1.285 20.870 ( -4.813 -0.000 -0.000) 4.813 20.870 ( -4.813 -0.000 -0.000) 4.813 21.181 ( -9.097 -0.000 -0.000) 9.097 23.683 ( 5.993 0.000 0.000) 5.993 24.025 ( -1.807 -0.000 -0.000) 1.807 24.025 ( -1.807 -0.000 -0.000) 1.807 24.142 ( -12.396 -0.000 -0.000) 12.396 24.435 ( -0.246 -0.000 -0.000) 0.246 24.436 ( 0.517 0.000 0.000) 0.517 24.436 ( 0.517 0.000 0.000) 0.517 25.007 ( 8.630 0.000 0.000) 8.630 25.457 ( 0.581 0.000 0.000) 0.581 25.468 ( 5.936 0.000 0.000) 5.936 25.468 ( 5.936 0.000 0.000) 5.936 25.993 ( -5.073 -0.000 -0.000) 5.073 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 7.831 3.860 0.000) 8.730 1.789 ( 11.988 -4.151 0.000) 12.686 2.115 ( -1.956 -0.516 -0.000) 2.023 2.305 ( -0.510 3.707 -0.000) 3.742 2.341 ( -0.214 -1.111 0.000) 1.131 2.521 ( 1.540 -2.635 0.000) 3.053 2.713 ( -3.868 -0.166 -0.000) 3.871 2.766 ( 0.394 -0.622 0.000) 0.737 2.791 ( -0.734 -2.777 0.000) 2.872 3.191 ( 0.146 5.738 -0.000) 5.740 3.203 ( -2.343 2.302 -0.000) 3.285 3.590 ( 1.443 2.692 -0.000) 3.054 3.643 ( 1.496 3.229 -0.000) 3.559 3.758 ( -1.444 -7.602 0.000) 7.738 4.040 ( 22.307 -3.831 0.000) 22.633 4.717 ( 9.329 2.832 0.000) 9.749 4.915 ( 3.911 5.603 -0.000) 6.833 5.001 ( 5.651 -5.849 0.000) 8.133 5.561 ( -3.657 9.317 -0.000) 10.009 5.960 ( 6.758 5.189 0.000) 8.520 6.011 ( 3.401 -2.221 0.000) 4.062 6.323 ( -10.244 -11.215 0.000) 15.189 6.764 ( -13.903 3.508 -0.000) 14.338 7.074 ( 11.188 -6.342 0.000) 12.861 7.321 ( -4.407 0.840 -0.000) 4.487 7.343 ( -4.328 -1.948 -0.000) 4.746 7.952 ( 5.139 4.987 0.000) 7.161 8.043 ( 1.130 0.061 0.000) 1.132 8.064 ( -0.067 -1.783 0.000) 1.784 8.209 ( 19.488 0.729 0.000) 19.502 8.378 ( 13.101 6.394 0.000) 14.578 8.828 ( 2.168 12.641 -0.000) 12.826 8.936 ( 3.263 -0.385 0.000) 3.286 9.285 ( 6.143 -7.679 0.000) 9.833 9.712 ( -15.129 -1.312 -0.000) 15.186 9.740 ( -14.816 -4.096 -0.000) 15.372 10.573 ( -9.953 -1.304 -0.000) 10.038 10.818 ( -26.870 -0.906 -0.000) 26.885 12.150 ( -1.514 1.367 -0.000) 2.039 12.213 ( -2.254 -6.526 0.000) 6.904 12.317 ( -7.210 -3.775 -0.000) 8.139 12.688 ( 2.969 11.366 -0.000) 11.747 12.799 ( 3.739 0.801 0.000) 3.824 13.125 ( -6.835 -12.928 0.000) 14.624 14.784 ( 11.670 4.012 0.000) 12.340 16.579 ( -2.493 -2.267 -0.000) 3.370 16.670 ( -5.893 -0.371 -0.000) 5.904 17.641 ( 17.253 7.812 0.000) 18.939 17.689 ( 16.108 1.434 0.000) 16.172 18.103 ( 4.281 0.987 0.000) 4.393 18.654 ( 11.554 -0.718 0.000) 11.576 19.188 ( -10.057 -0.111 -0.000) 10.057 19.222 ( -10.084 -4.612 -0.000) 11.088 20.235 ( 5.253 5.224 0.000) 7.408 20.585 ( -5.223 18.778 -0.000) 19.491 20.849 ( -7.587 -8.360 0.000) 11.290 21.242 ( -11.457 -18.711 0.000) 21.940 23.772 ( 4.958 -1.353 0.000) 5.139 23.956 ( -4.772 2.736 -0.000) 5.500 24.000 ( -1.621 0.105 -0.000) 1.624 24.032 ( -6.541 -3.589 -0.000) 7.461 24.427 ( 0.286 0.710 -0.000) 0.765 24.442 ( 0.139 -0.157 0.000) 0.210 24.450 ( -0.017 -0.773 0.000) 0.773 25.116 ( 9.225 2.792 0.000) 9.638 25.405 ( 0.544 4.449 -0.000) 4.482 25.543 ( 6.052 1.896 0.000) 6.342 25.597 ( 4.710 -3.325 0.000) 5.765 25.912 ( -5.493 0.272 -0.000) 5.500 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 3.921 3.921 -0.000) 5.545 1.916 ( -0.648 -0.648 -0.000) 0.916 2.212 ( -5.197 -5.197 -0.000) 7.349 2.223 ( 7.749 7.749 0.000) 10.959 2.358 ( 1.678 1.678 -0.000) 2.373 2.504 ( 2.850 2.850 -0.000) 4.030 2.686 ( -2.841 -2.841 -0.000) 4.018 2.794 ( -1.570 -1.570 -0.000) 2.220 2.833 ( -3.020 -3.020 0.000) 4.271 3.114 ( 3.341 3.341 -0.000) 4.725 3.164 ( 1.190 1.190 -0.000) 1.683 3.594 ( 0.163 0.163 -0.000) 0.230 3.625 ( 3.325 3.325 -0.000) 4.702 3.806 ( -5.033 -5.033 -0.000) 7.117 4.229 ( 6.558 6.558 -0.000) 9.275 4.824 ( 4.464 4.464 -0.000) 6.313 4.850 ( 8.404 8.404 -0.000) 11.885 5.151 ( -4.715 -4.715 -0.000) 6.667 5.402 ( 9.824 9.824 -0.000) 13.893 5.938 ( -1.100 -1.100 -0.000) 1.556 6.045 ( 1.966 1.966 -0.000) 2.781 6.448 ( -4.039 -4.039 -0.000) 5.712 6.552 ( -6.587 -6.587 -0.000) 9.316 7.238 ( -2.076 -2.076 -0.000) 2.936 7.249 ( -0.428 -0.428 -0.000) 0.605 7.328 ( -3.158 -3.158 -0.000) 4.466 7.953 ( 4.799 4.799 -0.000) 6.786 8.052 ( 0.106 0.106 -0.000) 0.150 8.072 ( -0.852 -0.852 -0.000) 1.205 8.392 ( 13.173 13.173 -0.000) 18.629 8.476 ( 12.313 12.313 -0.000) 17.413 8.660 ( 8.158 8.158 -0.000) 11.537 8.962 ( 1.092 1.092 -0.000) 1.544 9.400 ( -4.789 -4.789 -0.000) 6.773 9.606 ( -7.850 -7.850 -0.000) 11.101 9.665 ( -6.032 -6.032 -0.000) 8.531 10.521 ( -8.313 -8.313 -0.000) 11.756 10.598 ( -13.717 -13.717 -0.000) 19.398 12.127 ( 0.068 0.068 -0.000) 0.097 12.269 ( -4.234 -4.234 -0.000) 5.988 12.279 ( -7.708 -7.708 0.000) 10.901 12.613 ( 7.711 7.711 -0.000) 10.905 12.820 ( 2.312 2.312 -0.000) 3.270 13.177 ( -9.696 -9.696 -0.000) 13.713 14.839 ( 7.788 7.788 -0.000) 11.014 16.588 ( -2.698 -2.698 -0.000) 3.815 16.620 ( -2.879 -2.879 -0.000) 4.071 17.711 ( 14.232 14.232 -0.000) 20.126 17.808 ( 9.233 9.233 -0.000) 13.057 18.117 ( 2.115 2.115 -0.000) 2.991 18.760 ( 4.436 4.436 -0.000) 6.273 19.101 ( -4.872 -4.872 -0.000) 6.891 19.185 ( -7.984 -7.984 -0.000) 11.291 20.309 ( 7.389 7.389 0.000) 10.450 20.322 ( 5.663 5.663 -0.000) 8.009 20.859 ( -9.553 -9.553 -0.000) 13.510 21.297 ( -15.581 -15.581 -0.000) 22.034 23.846 ( -2.925 -2.925 -0.000) 4.136 23.872 ( 2.667 2.667 0.000) 3.772 23.984 ( -1.123 -1.123 -0.000) 1.588 24.015 ( -3.620 -3.620 -0.000) 5.120 24.424 ( 0.500 0.500 -0.000) 0.707 24.444 ( -0.107 -0.107 -0.000) 0.151 24.455 ( -0.444 -0.444 -0.000) 0.627 25.168 ( 7.460 7.460 -0.000) 10.550 25.371 ( 1.028 1.028 -0.000) 1.453 25.574 ( 4.382 4.382 -0.000) 6.198 25.664 ( 2.224 2.224 -0.000) 3.145 25.861 ( -3.567 -3.567 -0.000) 5.045 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.730 2.256 -2.256) 4.199 1.847 ( 0.946 1.907 -1.907) 2.858 2.157 ( -1.795 -8.004 8.004) 11.461 2.335 ( 8.670 2.890 -2.890) 9.585 2.363 ( 2.096 2.503 -2.503) 4.115 2.509 ( -0.147 5.011 -5.011) 7.089 2.665 ( -2.585 -1.218 1.218) 3.107 2.794 ( 0.110 -3.576 3.576) 5.058 2.802 ( -0.991 -2.977 2.977) 4.325 3.152 ( -0.496 2.839 -2.839) 4.046 3.155 ( -0.111 4.121 -4.121) 5.830 3.613 ( 2.892 -0.639 0.639) 3.030 3.672 ( -1.017 0.127 -0.127) 1.033 3.733 ( -2.242 -1.837 1.837) 3.432 4.271 ( 9.784 1.668 -1.668) 10.064 4.851 ( 9.441 1.629 -1.629) 9.718 4.927 ( 3.240 4.774 -4.774) 7.489 5.099 ( 1.303 -5.259 5.259) 7.551 5.546 ( 6.055 2.861 -2.861) 7.283 5.791 ( -7.038 9.356 -9.356) 14.987 6.202 ( 8.564 -2.229 2.229) 9.126 6.322 ( 0.980 -7.736 7.736) 10.985 6.545 ( -13.978 2.675 -2.675) 14.481 7.202 ( 3.207 -3.041 3.041) 5.365 7.267 ( -3.320 0.130 -0.130) 3.325 7.302 ( -3.541 -2.329 2.329) 4.836 7.991 ( 3.092 1.989 -1.989) 4.181 8.049 ( 0.461 -0.084 0.084) 0.476 8.062 ( -0.845 -0.247 0.247) 0.915 8.508 ( 22.313 1.765 -1.765) 22.452 8.529 ( 15.179 8.373 -8.373) 19.251 8.783 ( 0.390 11.299 -11.299) 15.984 8.920 ( 2.037 3.710 -3.710) 5.629 9.382 ( -0.458 -5.904 5.904) 8.362 9.511 ( -12.152 -1.649 1.649) 12.374 9.662 ( -6.983 -8.051 8.051) 13.357 10.439 ( -11.406 -5.571 5.571) 13.863 10.501 ( -19.958 -5.037 5.037) 21.191 12.123 ( -1.324 0.737 -0.737) 1.686 12.213 ( -2.661 -5.161 5.161) 7.769 12.252 ( -6.598 -3.749 3.749) 8.464 12.622 ( 6.229 11.138 -11.138) 16.939 12.932 ( 2.614 -5.415 5.415) 8.092 13.064 ( -7.394 -4.256 4.256) 9.534 14.894 ( 7.622 3.760 -3.760) 9.294 16.567 ( -1.370 -1.961 1.961) 3.092 16.601 ( -4.347 -0.782 0.782) 4.485 17.785 ( 14.157 9.367 -9.367) 19.388 17.932 ( 14.705 0.177 -0.177) 14.707 18.112 ( 0.441 4.213 -4.213) 5.974 18.778 ( 7.355 2.140 -2.140) 7.953 19.083 ( -6.495 -2.911 2.911) 7.689 19.115 ( -8.673 -3.720 3.720) 10.144 20.328 ( 10.440 0.203 -0.203) 10.444 20.532 ( -4.021 5.460 -5.460) 8.705 20.605 ( -7.734 4.300 -4.300) 9.839 21.233 ( -14.820 -17.343 17.343) 28.656 23.814 ( -2.577 -2.852 2.852) 4.786 23.907 ( 0.645 0.418 -0.418) 0.875 23.955 ( -1.066 1.876 -1.876) 2.859 24.006 ( -2.221 -1.777 1.777) 3.354 24.426 ( 0.388 0.506 -0.506) 0.814 24.446 ( -0.059 -0.317 0.317) 0.452 24.450 ( -0.295 -0.315 0.315) 0.534 25.234 ( 8.814 1.671 -1.671) 9.126 25.354 ( -0.365 5.109 -5.109) 7.234 25.651 ( 5.323 -0.482 0.482) 5.366 25.657 ( 3.356 -0.505 0.505) 3.431 25.824 ( -5.292 0.706 -0.706) 5.385 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 3.884 0.000 0.000) 3.884 1.875 ( 3.884 0.000 0.000) 3.884 1.978 ( -6.454 -0.000 -0.000) 6.454 2.411 ( 7.490 0.000 0.000) 7.490 2.411 ( 7.490 0.000 0.000) 7.490 2.548 ( 5.311 0.000 0.000) 5.311 2.645 ( -3.420 -0.000 -0.000) 3.420 2.750 ( -2.279 -0.000 -0.000) 2.279 2.750 ( -2.279 -0.000 -0.000) 2.279 3.186 ( -1.721 -0.000 -0.000) 1.721 3.229 ( -1.834 -0.000 -0.000) 1.834 3.642 ( 0.778 0.000 0.000) 0.778 3.668 ( -0.463 -0.000 -0.000) 0.463 3.668 ( -0.463 -0.000 -0.000) 0.463 4.290 ( 13.345 0.000 0.000) 13.345 4.894 ( 10.821 0.000 0.000) 10.821 4.999 ( 2.245 0.000 0.000) 2.245 4.999 ( 2.245 0.000 0.000) 2.245 5.599 ( 1.620 0.000 0.000) 1.620 5.984 ( -14.844 -0.000 -0.000) 14.844 6.156 ( 10.405 0.000 0.000) 10.405 6.156 ( 10.405 0.000 0.000) 10.405 6.599 ( -13.344 -0.000 -0.000) 13.344 7.150 ( 5.329 0.000 0.000) 5.329 7.269 ( -3.644 -0.000 -0.000) 3.644 7.269 ( -3.644 -0.000 -0.000) 3.644 8.027 ( 1.424 0.000 0.000) 1.424 8.048 ( 0.075 0.000 0.000) 0.075 8.048 ( 0.075 0.000 0.000) 0.075 8.533 ( 23.877 0.000 0.000) 23.877 8.656 ( 17.602 0.000 0.000) 17.602 8.974 ( 2.247 0.000 0.000) 2.247 8.974 ( 2.247 0.000 0.000) 2.247 9.316 ( 4.961 0.000 0.000) 4.961 9.497 ( -12.396 -0.000 -0.000) 12.396 9.497 ( -12.396 -0.000 -0.000) 12.396 10.352 ( -17.185 -0.000 -0.000) 17.185 10.417 ( -25.795 -0.000 -0.000) 25.795 12.135 ( -1.694 -0.000 -0.000) 1.694 12.135 ( -1.694 -0.000 -0.000) 1.694 12.198 ( -5.735 -0.000 -0.000) 5.735 12.854 ( 2.930 0.000 0.000) 2.930 12.854 ( 2.930 0.000 0.000) 2.930 12.932 ( -3.134 -0.000 -0.000) 3.134 14.947 ( 7.530 0.000 0.000) 7.530 16.538 ( -1.257 -0.000 -0.000) 1.257 16.591 ( -4.644 -0.000 -0.000) 4.644 17.936 ( 15.642 0.000 0.000) 15.642 17.936 ( 15.642 0.000 0.000) 15.642 18.167 ( 2.711 0.000 0.000) 2.711 18.796 ( 8.534 0.000 0.000) 8.534 19.054 ( -8.364 -0.000 -0.000) 8.364 19.054 ( -8.364 -0.000 -0.000) 8.364 20.352 ( 6.325 0.000 0.000) 6.325 20.666 ( -8.194 -0.000 -0.000) 8.194 20.666 ( -8.194 -0.000 -0.000) 8.194 20.903 ( -10.047 -0.000 -0.000) 10.047 23.769 ( -4.331 -0.000 -0.000) 4.331 23.913 ( 1.018 0.000 0.000) 1.018 23.983 ( -1.080 -0.000 -0.000) 1.080 23.983 ( -1.080 -0.000 -0.000) 1.080 24.438 ( 0.171 0.000 0.000) 0.171 24.442 ( -0.021 -0.000 -0.000) 0.021 24.442 ( -0.021 -0.000 -0.000) 0.021 25.258 ( 8.253 0.000 0.000) 8.253 25.434 ( -1.689 -0.000 -0.000) 1.689 25.643 ( 5.528 0.000 0.000) 5.528 25.643 ( 5.528 0.000 0.000) 5.528 25.835 ( -5.670 -0.000 -0.000) 5.670 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 4.069 4.069 -0.000) 5.754 1.901 ( -0.426 -0.426 -0.000) 0.602 1.999 ( -6.787 -6.787 -0.000) 9.599 2.454 ( 8.042 8.042 -0.000) 11.373 2.491 ( 5.406 5.406 -0.000) 7.645 2.584 ( 2.759 2.759 -0.000) 3.902 2.636 ( -0.663 -0.663 -0.000) 0.937 2.730 ( -2.766 -2.766 -0.000) 3.911 2.741 ( -3.389 -3.389 0.000) 4.792 3.178 ( -0.223 -0.223 -0.000) 0.316 3.182 ( 0.537 0.537 0.000) 0.760 3.631 ( 1.645 1.645 -0.000) 2.327 3.662 ( -0.060 -0.060 -0.000) 0.085 3.691 ( -2.646 -2.646 -0.000) 3.742 4.382 ( 3.819 3.819 -0.000) 5.402 4.963 ( 4.264 4.264 -0.000) 6.030 5.002 ( 2.487 2.487 -0.000) 3.518 5.052 ( -2.113 -2.113 -0.000) 2.988 5.647 ( 7.006 7.006 0.000) 9.908 5.804 ( -3.680 -3.680 -0.000) 5.205 6.235 ( 6.559 6.559 -0.000) 9.275 6.366 ( -1.973 -1.973 -0.000) 2.791 6.397 ( -4.053 -4.053 0.000) 5.732 7.208 ( -0.306 -0.306 -0.000) 0.433 7.224 ( -1.063 -1.063 -0.000) 1.503 7.244 ( -2.460 -2.460 -0.000) 3.479 8.030 ( 1.288 1.288 -0.000) 1.822 8.049 ( -0.187 -0.187 -0.000) 0.265 8.053 ( -0.490 -0.490 -0.000) 0.693 8.782 ( 13.307 13.307 -0.000) 18.819 8.826 ( 11.354 11.354 -0.000) 16.057 8.891 ( 7.303 7.303 -0.000) 10.328 8.991 ( 0.814 0.814 -0.000) 1.151 9.307 ( -1.258 -1.258 -0.000) 1.779 9.402 ( -5.821 -5.821 -0.000) 8.233 9.475 ( -7.237 -7.237 -0.000) 10.235 10.202 ( -13.001 -13.001 0.000) 18.387 10.206 ( -12.428 -12.428 -0.000) 17.576 12.118 ( -0.521 -0.521 -0.000) 0.737 12.135 ( -2.456 -2.456 -0.000) 3.474 12.155 ( -3.155 -3.155 -0.000) 4.462 12.815 ( 5.568 5.568 -0.000) 7.875 12.876 ( 1.466 1.466 -0.000) 2.073 12.971 ( -5.045 -5.045 -0.000) 7.135 15.000 ( 3.731 3.731 -0.000) 5.277 16.537 ( -1.085 -1.085 -0.000) 1.535 16.550 ( -1.873 -1.873 0.000) 2.648 18.054 ( 9.299 9.299 -0.000) 13.151 18.069 ( 8.165 8.165 -0.000) 11.548 18.171 ( 1.604 1.604 -0.000) 2.269 18.873 ( 3.124 3.124 0.000) 4.417 18.977 ( -3.622 -3.622 -0.000) 5.122 18.995 ( -5.100 -5.100 -0.000) 7.212 20.461 ( 3.870 3.870 0.000) 5.473 20.470 ( 3.846 3.846 -0.000) 5.440 20.616 ( -6.565 -6.565 -0.000) 9.284 20.884 ( -12.322 -12.322 -0.000) 17.426 23.728 ( -3.875 -3.875 -0.000) 5.480 23.940 ( 1.875 1.875 0.000) 2.651 23.966 ( -0.026 -0.026 -0.000) 0.037 23.976 ( -0.569 -0.569 -0.000) 0.804 24.436 ( 0.319 0.319 -0.000) 0.451 24.441 ( -0.069 -0.069 -0.000) 0.098 24.445 ( -0.284 -0.284 -0.000) 0.401 25.338 ( 4.344 4.344 -0.000) 6.143 25.394 ( 0.558 0.558 0.000) 0.789 25.684 ( 3.040 3.040 -0.000) 4.299 25.713 ( 1.165 1.165 -0.000) 1.647 25.769 ( -2.607 -2.607 -0.000) 3.687 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -0.000 -0.000 0.000) 0.000 1.894 ( -0.000 -0.000 0.000) 0.000 1.894 ( -0.000 -0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.631 ( -0.000 -0.000 0.000) 0.000 2.631 ( -0.000 -0.000 0.000) 0.000 2.636 ( 0.000 0.000 -0.000) 0.000 2.636 ( 0.000 0.000 -0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 3.169 ( -0.000 -0.000 0.000) 0.000 3.169 ( -0.000 -0.000 0.000) 0.000 3.657 ( -0.000 -0.000 0.000) 0.000 3.657 ( -0.000 -0.000 0.000) 0.000 3.657 ( -0.000 -0.000 0.000) 0.000 4.436 ( -0.000 -0.000 0.000) 0.000 5.026 ( -0.000 -0.000 0.000) 0.000 5.026 ( -0.000 -0.000 0.000) 0.000 5.026 ( -0.000 -0.000 0.000) 0.000 5.756 ( -0.000 -0.000 0.000) 0.000 5.756 ( -0.000 -0.000 0.000) 0.000 6.337 ( -0.000 -0.000 0.000) 0.000 6.337 ( -0.000 -0.000 0.000) 0.000 6.337 ( -0.000 -0.000 0.000) 0.000 7.206 ( -0.000 -0.000 0.000) 0.000 7.206 ( -0.000 -0.000 0.000) 0.000 7.206 ( -0.000 -0.000 0.000) 0.000 8.046 ( -0.000 -0.000 0.000) 0.000 8.046 ( -0.000 -0.000 0.000) 0.000 8.046 ( -0.000 -0.000 0.000) 0.000 9.003 ( -0.000 -0.000 0.000) 0.000 9.003 ( -0.000 -0.000 0.000) 0.000 9.003 ( -0.000 -0.000 0.000) 0.000 9.057 ( -0.000 -0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.314 ( -0.000 -0.000 0.000) 0.000 9.314 ( -0.000 -0.000 0.000) 0.000 9.981 ( 0.000 0.000 -0.000) 0.000 9.981 ( -0.000 -0.000 0.000) 0.000 12.109 ( -0.000 -0.000 0.000) 0.000 12.109 ( -0.000 -0.000 0.000) 0.000 12.109 ( -0.000 -0.000 0.000) 0.000 12.897 ( -0.000 -0.000 0.000) 0.000 12.897 ( -0.000 -0.000 0.000) 0.000 12.897 ( -0.000 -0.000 0.000) 0.000 15.052 ( -0.000 -0.000 0.000) 0.000 16.522 ( -0.000 -0.000 0.000) 0.000 16.522 ( -0.000 -0.000 0.000) 0.000 18.196 ( -0.000 -0.000 0.000) 0.000 18.196 ( -0.000 -0.000 0.000) 0.000 18.196 ( -0.000 -0.000 0.000) 0.000 18.919 ( -0.000 -0.000 0.000) 0.000 18.919 ( -0.000 -0.000 0.000) 0.000 18.919 ( -0.000 -0.000 0.000) 0.000 20.524 ( 0.000 0.000 -0.000) 0.000 20.524 ( -0.000 -0.000 0.000) 0.000 20.524 ( 0.000 0.000 0.000) 0.000 20.684 ( -0.000 -0.000 0.000) 0.000 23.670 ( -0.000 -0.000 0.000) 0.000 23.968 ( -0.000 -0.000 0.000) 0.000 23.968 ( -0.000 -0.000 0.000) 0.000 23.968 ( -0.000 -0.000 0.000) 0.000 24.440 ( -0.000 -0.000 0.000) 0.000 24.440 ( -0.000 -0.000 0.000) 0.000 24.440 ( -0.000 -0.000 0.000) 0.000 25.402 ( -0.000 -0.000 0.000) 0.000 25.402 ( -0.000 -0.000 0.000) 0.000 25.729 ( -0.000 -0.000 0.000) 0.000 25.729 ( -0.000 -0.000 0.000) 0.000 25.729 ( -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 3/35328 10.0 747.530 747.530 747.530 -0.000 0.000 0.000 3/35328 20.0 333.989 333.989 333.989 -0.000 0.000 0.000 3/35328 30.0 140.983 140.983 140.983 -0.000 0.000 0.000 3/35328 40.0 80.636 80.636 80.636 -0.000 0.000 0.000 3/35328 50.0 54.609 54.609 54.609 -0.000 0.000 0.000 3/35328 60.0 40.754 40.754 40.754 -0.000 0.000 0.000 3/35328 70.0 32.341 32.341 32.341 -0.000 0.000 0.000 3/35328 80.0 26.758 26.758 26.758 -0.000 0.000 0.000 3/35328 90.0 22.809 22.809 22.809 -0.000 0.000 0.000 3/35328 100.0 19.879 19.879 19.879 -0.000 0.000 0.000 3/35328 110.0 17.622 17.622 17.622 -0.000 0.000 0.000 3/35328 120.0 15.832 15.832 15.832 -0.000 0.000 0.000 3/35328 130.0 14.379 14.379 14.379 -0.000 0.000 0.000 3/35328 140.0 13.174 13.174 13.174 -0.000 0.000 0.000 3/35328 150.0 12.160 12.160 12.160 -0.000 0.000 0.000 3/35328 160.0 11.294 11.294 11.294 -0.000 0.000 0.000 3/35328 170.0 10.545 10.545 10.545 -0.000 0.000 0.000 3/35328 180.0 9.892 9.892 9.892 -0.000 0.000 0.000 3/35328 190.0 9.317 9.317 9.317 -0.000 0.000 0.000 3/35328 200.0 8.807 8.807 8.807 -0.000 0.000 0.000 3/35328 210.0 8.350 8.350 8.350 -0.000 0.000 0.000 3/35328 220.0 7.940 7.940 7.940 -0.000 0.000 0.000 3/35328 230.0 7.569 7.569 7.569 -0.000 0.000 0.000 3/35328 240.0 7.232 7.232 7.232 -0.000 0.000 0.000 3/35328 250.0 6.925 6.925 6.925 -0.000 0.000 0.000 3/35328 260.0 6.643 6.643 6.643 -0.000 0.000 0.000 3/35328 270.0 6.384 6.384 6.384 -0.000 0.000 0.000 3/35328 280.0 6.144 6.144 6.144 -0.000 0.000 0.000 3/35328 290.0 5.923 5.923 5.923 -0.000 0.000 0.000 3/35328 300.0 5.717 5.717 5.717 -0.000 0.000 0.000 3/35328 310.0 5.525 5.525 5.525 -0.000 0.000 0.000 3/35328 320.0 5.346 5.346 5.346 -0.000 0.000 0.000 3/35328 330.0 5.178 5.178 5.178 -0.000 0.000 0.000 3/35328 340.0 5.021 5.021 5.021 -0.000 0.000 0.000 3/35328 350.0 4.873 4.873 4.873 -0.000 0.000 0.000 3/35328 360.0 4.734 4.734 4.734 -0.000 0.000 0.000 3/35328 370.0 4.603 4.603 4.603 -0.000 0.000 0.000 3/35328 380.0 4.479 4.479 4.479 -0.000 0.000 0.000 3/35328 390.0 4.362 4.362 4.362 -0.000 0.000 0.000 3/35328 400.0 4.250 4.250 4.250 -0.000 0.000 0.000 3/35328 410.0 4.145 4.145 4.145 -0.000 0.000 0.000 3/35328 420.0 4.044 4.044 4.044 -0.000 0.000 0.000 3/35328 430.0 3.948 3.948 3.948 -0.000 0.000 0.000 3/35328 440.0 3.857 3.857 3.857 -0.000 0.000 0.000 3/35328 450.0 3.770 3.770 3.770 -0.000 0.000 0.000 3/35328 460.0 3.687 3.687 3.687 -0.000 0.000 0.000 3/35328 470.0 3.608 3.608 3.608 -0.000 0.000 0.000 3/35328 480.0 3.532 3.532 3.532 -0.000 0.000 0.000 3/35328 490.0 3.459 3.459 3.459 -0.000 0.000 0.000 3/35328 500.0 3.389 3.389 3.389 -0.000 0.000 0.000 3/35328 510.0 3.322 3.322 3.322 -0.000 0.000 0.000 3/35328 520.0 3.257 3.257 3.257 -0.000 0.000 0.000 3/35328 530.0 3.195 3.195 3.195 -0.000 0.000 0.000 3/35328 540.0 3.136 3.136 3.136 -0.000 0.000 0.000 3/35328 550.0 3.078 3.078 3.078 -0.000 0.000 0.000 3/35328 560.0 3.023 3.023 3.023 -0.000 0.000 0.000 3/35328 570.0 2.970 2.970 2.970 -0.000 0.000 0.000 3/35328 580.0 2.918 2.918 2.918 -0.000 0.000 0.000 3/35328 590.0 2.868 2.868 2.868 -0.000 0.000 0.000 3/35328 600.0 2.820 2.820 2.820 -0.000 0.000 0.000 3/35328 610.0 2.774 2.774 2.774 -0.000 0.000 0.000 3/35328 620.0 2.729 2.729 2.729 -0.000 0.000 0.000 3/35328 630.0 2.685 2.685 2.685 -0.000 0.000 0.000 3/35328 640.0 2.643 2.643 2.643 -0.000 0.000 0.000 3/35328 650.0 2.603 2.603 2.603 -0.000 0.000 0.000 3/35328 660.0 2.563 2.563 2.563 -0.000 0.000 0.000 3/35328 670.0 2.525 2.525 2.525 -0.000 0.000 0.000 3/35328 680.0 2.487 2.487 2.487 -0.000 0.000 0.000 3/35328 690.0 2.451 2.451 2.451 -0.000 0.000 0.000 3/35328 700.0 2.416 2.416 2.416 -0.000 0.000 0.000 3/35328 710.0 2.382 2.382 2.382 -0.000 0.000 0.000 3/35328 720.0 2.349 2.349 2.349 -0.000 0.000 0.000 3/35328 730.0 2.317 2.317 2.317 -0.000 0.000 0.000 3/35328 740.0 2.285 2.285 2.285 -0.000 0.000 0.000 3/35328 750.0 2.255 2.255 2.255 -0.000 0.000 0.000 3/35328 760.0 2.225 2.225 2.225 -0.000 0.000 0.000 3/35328 770.0 2.196 2.196 2.196 -0.000 0.000 0.000 3/35328 780.0 2.168 2.168 2.168 -0.000 0.000 0.000 3/35328 790.0 2.141 2.141 2.141 -0.000 0.000 0.000 3/35328 800.0 2.114 2.114 2.114 -0.000 0.000 0.000 3/35328 810.0 2.088 2.088 2.088 -0.000 0.000 0.000 3/35328 820.0 2.062 2.062 2.062 -0.000 0.000 0.000 3/35328 830.0 2.037 2.037 2.037 -0.000 0.000 0.000 3/35328 840.0 2.013 2.013 2.013 -0.000 0.000 0.000 3/35328 850.0 1.990 1.990 1.990 -0.000 0.000 0.000 3/35328 860.0 1.966 1.966 1.966 -0.000 0.000 0.000 3/35328 870.0 1.944 1.944 1.944 -0.000 0.000 0.000 3/35328 880.0 1.922 1.922 1.922 -0.000 0.000 0.000 3/35328 890.0 1.900 1.900 1.900 -0.000 0.000 0.000 3/35328 900.0 1.879 1.879 1.879 -0.000 0.000 0.000 3/35328 910.0 1.858 1.858 1.858 -0.000 0.000 0.000 3/35328 920.0 1.838 1.838 1.838 -0.000 0.000 0.000 3/35328 930.0 1.819 1.819 1.819 -0.000 0.000 0.000 3/35328 940.0 1.799 1.799 1.799 -0.000 0.000 0.000 3/35328 950.0 1.780 1.780 1.780 -0.000 0.000 0.000 3/35328 960.0 1.762 1.762 1.762 -0.000 0.000 0.000 3/35328 970.0 1.744 1.744 1.744 -0.000 0.000 0.000 3/35328 980.0 1.726 1.726 1.726 -0.000 0.000 0.000 3/35328 990.0 1.708 1.708 1.708 -0.000 0.000 0.000 3/35328 1000.0 1.691 1.691 1.691 -0.000 0.000 0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:16:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|