----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:26:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.955462669999999 4.955462669999999 b 4.955462669999999 0.000000000000000 4.955462669999999 c 4.955462669999999 4.955462669999999 0.000000000000000 Atomic positions (fractional): *1 Al 0.86840551989253 0.86840551989253 0.39478344032240 26.982 2 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 3 Al 0.86840551989253 0.39478344032240 0.86840551989253 26.982 4 Al 0.39478344032240 0.86840551989253 0.86840551989253 26.982 *5 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 *6 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 *7 S 0.10709495935833 0.63096834688056 0.63096834688056 32.065 8 S 0.63096834688056 0.10709495935833 0.63096834688056 32.065 9 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 10 S 0.63096834688056 0.63096834688056 0.10709495935833 32.065 *11 S 0.11637669506629 0.11637669506629 0.65086991480113 32.065 12 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 13 S 0.11637669506629 0.65086991480112 0.11637669506629 32.065 14 S 0.65086991480112 0.11637669506629 0.11637669506629 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.910925339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.910925339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.910925339999999 Atomic positions (fractional): *1 Al 0.13159448010747 0.13159448010747 0.86840551989253 26.982 > 1 2 Al 0.36840551989253 0.36840551989253 0.86840551989253 26.982 > 2 3 Al 0.13159448010747 0.36840551989253 0.63159448010747 26.982 > 3 4 Al 0.36840551989253 0.13159448010747 0.63159448010747 26.982 > 4 *5 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 5 6 Al 0.13159448010747 0.63159448010747 0.36840551989253 26.982 > 1 7 Al 0.36840551989253 0.86840551989253 0.36840551989253 26.982 > 2 8 Al 0.13159448010747 0.86840551989253 0.13159448010747 26.982 > 3 9 Al 0.36840551989253 0.63159448010747 0.13159448010747 26.982 > 4 10 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 5 11 Al 0.63159448010747 0.13159448010747 0.36840551989253 26.982 > 1 12 Al 0.86840551989253 0.36840551989253 0.36840551989253 26.982 > 2 13 Al 0.63159448010747 0.36840551989253 0.13159448010747 26.982 > 3 14 Al 0.86840551989253 0.13159448010747 0.13159448010747 26.982 > 4 15 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 5 16 Al 0.63159448010747 0.63159448010747 0.86840551989253 26.982 > 1 17 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 > 2 18 Al 0.63159448010747 0.86840551989253 0.63159448010747 26.982 > 3 19 Al 0.86840551989253 0.63159448010747 0.63159448010747 26.982 > 4 20 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 5 *21 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 6 22 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 6 23 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 6 24 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 6 *25 S 0.63096834688056 0.86903165311944 0.86903165311944 32.065 > 7 26 S 0.36903165311944 0.13096834688056 0.86903165311944 32.065 > 8 27 S 0.13096834688056 0.13096834688056 0.63096834688056 32.065 > 9 28 S 0.86903165311944 0.86903165311944 0.63096834688056 32.065 > 10 *29 S 0.38362330493371 0.88362330493371 0.61637669506629 32.065 > 11 30 S 0.11637669506629 0.61637669506629 0.61637669506629 32.065 > 12 31 S 0.38362330493371 0.61637669506629 0.88362330493371 32.065 > 13 32 S 0.11637669506629 0.88362330493371 0.88362330493371 32.065 > 14 33 S 0.63096834688056 0.36903165311944 0.36903165311944 32.065 > 7 34 S 0.36903165311944 0.63096834688056 0.36903165311944 32.065 > 8 35 S 0.13096834688056 0.63096834688056 0.13096834688056 32.065 > 9 36 S 0.86903165311944 0.36903165311944 0.13096834688056 32.065 > 10 37 S 0.38362330493371 0.38362330493371 0.11637669506629 32.065 > 11 38 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 > 12 39 S 0.38362330493371 0.11637669506629 0.38362330493371 32.065 > 13 40 S 0.11637669506629 0.38362330493371 0.38362330493371 32.065 > 14 41 S 0.13096834688056 0.86903165311944 0.36903165311944 32.065 > 7 42 S 0.86903165311944 0.13096834688056 0.36903165311944 32.065 > 8 43 S 0.63096834688056 0.13096834688056 0.13096834688056 32.065 > 9 44 S 0.36903165311944 0.86903165311944 0.13096834688056 32.065 > 10 45 S 0.88362330493371 0.88362330493371 0.11637669506629 32.065 > 11 46 S 0.61637669506629 0.61637669506629 0.11637669506629 32.065 > 12 47 S 0.88362330493371 0.61637669506629 0.38362330493371 32.065 > 13 48 S 0.61637669506629 0.88362330493371 0.38362330493371 32.065 > 14 49 S 0.13096834688056 0.36903165311944 0.86903165311944 32.065 > 7 50 S 0.86903165311944 0.63096834688056 0.86903165311944 32.065 > 8 51 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 > 9 52 S 0.36903165311944 0.36903165311944 0.63096834688056 32.065 > 10 53 S 0.88362330493371 0.38362330493371 0.61637669506629 32.065 > 11 54 S 0.61637669506629 0.11637669506629 0.61637669506629 32.065 > 12 55 S 0.88362330493371 0.11637669506629 0.88362330493371 32.065 > 13 56 S 0.61637669506629 0.38362330493371 0.88362330493371 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.910925339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.910925339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.910925339999999 Atomic positions (fractional): *1 Al 0.13159448010747 0.13159448010747 0.86840551989253 26.982 > 1 2 Al 0.36840551989253 0.36840551989253 0.86840551989253 26.982 > 2 3 Al 0.13159448010747 0.36840551989253 0.63159448010747 26.982 > 3 4 Al 0.36840551989253 0.13159448010747 0.63159448010747 26.982 > 4 *5 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 5 6 Al 0.13159448010747 0.63159448010747 0.36840551989253 26.982 > 1 7 Al 0.36840551989253 0.86840551989253 0.36840551989253 26.982 > 2 8 Al 0.13159448010747 0.86840551989253 0.13159448010747 26.982 > 3 9 Al 0.36840551989253 0.63159448010747 0.13159448010747 26.982 > 4 10 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 5 11 Al 0.63159448010747 0.13159448010747 0.36840551989253 26.982 > 1 12 Al 0.86840551989253 0.36840551989253 0.36840551989253 26.982 > 2 13 Al 0.63159448010747 0.36840551989253 0.13159448010747 26.982 > 3 14 Al 0.86840551989253 0.13159448010747 0.13159448010747 26.982 > 4 15 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 5 16 Al 0.63159448010747 0.63159448010747 0.86840551989253 26.982 > 1 17 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 > 2 18 Al 0.63159448010747 0.86840551989253 0.63159448010747 26.982 > 3 19 Al 0.86840551989253 0.63159448010747 0.63159448010747 26.982 > 4 20 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 5 *21 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 6 22 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 6 23 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 6 24 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 6 *25 S 0.63096834688056 0.86903165311944 0.86903165311944 32.065 > 7 26 S 0.36903165311944 0.13096834688056 0.86903165311944 32.065 > 8 27 S 0.13096834688056 0.13096834688056 0.63096834688056 32.065 > 9 28 S 0.86903165311944 0.86903165311944 0.63096834688056 32.065 > 10 *29 S 0.38362330493371 0.88362330493371 0.61637669506629 32.065 > 11 30 S 0.11637669506629 0.61637669506629 0.61637669506629 32.065 > 12 31 S 0.38362330493371 0.61637669506629 0.88362330493371 32.065 > 13 32 S 0.11637669506629 0.88362330493371 0.88362330493371 32.065 > 14 33 S 0.63096834688056 0.36903165311944 0.36903165311944 32.065 > 7 34 S 0.36903165311944 0.63096834688056 0.36903165311944 32.065 > 8 35 S 0.13096834688056 0.63096834688056 0.13096834688056 32.065 > 9 36 S 0.86903165311944 0.36903165311944 0.13096834688056 32.065 > 10 37 S 0.38362330493371 0.38362330493371 0.11637669506629 32.065 > 11 38 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 > 12 39 S 0.38362330493371 0.11637669506629 0.38362330493371 32.065 > 13 40 S 0.11637669506629 0.38362330493371 0.38362330493371 32.065 > 14 41 S 0.13096834688056 0.86903165311944 0.36903165311944 32.065 > 7 42 S 0.86903165311944 0.13096834688056 0.36903165311944 32.065 > 8 43 S 0.63096834688056 0.13096834688056 0.13096834688056 32.065 > 9 44 S 0.36903165311944 0.86903165311944 0.13096834688056 32.065 > 10 45 S 0.88362330493371 0.88362330493371 0.11637669506629 32.065 > 11 46 S 0.61637669506629 0.61637669506629 0.11637669506629 32.065 > 12 47 S 0.88362330493371 0.61637669506629 0.38362330493371 32.065 > 13 48 S 0.61637669506629 0.88362330493371 0.38362330493371 32.065 > 14 49 S 0.13096834688056 0.36903165311944 0.86903165311944 32.065 > 7 50 S 0.86903165311944 0.63096834688056 0.86903165311944 32.065 > 8 51 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 > 9 52 S 0.36903165311944 0.36903165311944 0.63096834688056 32.065 > 10 53 S 0.88362330493371 0.38362330493371 0.61637669506629 32.065 > 11 54 S 0.61637669506629 0.11637669506629 0.61637669506629 32.065 > 12 55 S 0.88362330493371 0.11637669506629 0.88362330493371 32.065 > 13 56 S 0.61637669506629 0.38362330493371 0.88362330493371 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 -------------------------- Born effective charges -------------------------- 1 Al 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 2 Al 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 3 Al 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 4 Al 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 5 Al 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 6 Cu 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 7 S -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 8 S -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 9 S -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 10 S -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 11 S -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 12 S -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 13 S -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 14 S -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4722/4722 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 188 Number of blocks in projector: 188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 103 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (188, 180), data: False |-- (85, 80), data: True |-- (103, 100), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.037 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 4722/4722 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 188 Number of blocks in projector: 188 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 103 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (188, 180), data: False |-- (85, 80), data: True |-- (103, 100), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:20]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.955462669999999 4.955462669999999 b 4.955462669999999 0.000000000000000 4.955462669999999 c 4.955462669999999 4.955462669999999 0.000000000000000 Atomic positions (fractional): 1 Al 0.86840551989253 0.86840551989253 0.39478344032240 26.982 2 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 3 Al 0.86840551989253 0.39478344032240 0.86840551989253 26.982 4 Al 0.39478344032240 0.86840551989253 0.86840551989253 26.982 5 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 6 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 7 S 0.10709495935833 0.63096834688056 0.63096834688056 32.065 8 S 0.63096834688056 0.10709495935833 0.63096834688056 32.065 9 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 10 S 0.63096834688056 0.63096834688056 0.10709495935833 32.065 11 S 0.11637669506629 0.11637669506629 0.65086991480113 32.065 12 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 13 S 0.11637669506629 0.65086991480112 0.11637669506629 32.065 14 S 0.65086991480112 0.11637669506629 0.11637669506629 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.910925339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.910925339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.910925339999999 Atomic positions (fractional): 1 Al 0.13159448010747 0.13159448010747 0.86840551989253 26.982 > 1 2 Al 0.36840551989253 0.36840551989253 0.86840551989253 26.982 > 2 3 Al 0.13159448010747 0.36840551989253 0.63159448010747 26.982 > 3 4 Al 0.36840551989253 0.13159448010747 0.63159448010747 26.982 > 4 5 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 5 6 Al 0.13159448010747 0.63159448010747 0.36840551989253 26.982 > 1 7 Al 0.36840551989253 0.86840551989253 0.36840551989253 26.982 > 2 8 Al 0.13159448010747 0.86840551989253 0.13159448010747 26.982 > 3 9 Al 0.36840551989253 0.63159448010747 0.13159448010747 26.982 > 4 10 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 5 11 Al 0.63159448010747 0.13159448010747 0.36840551989253 26.982 > 1 12 Al 0.86840551989253 0.36840551989253 0.36840551989253 26.982 > 2 13 Al 0.63159448010747 0.36840551989253 0.13159448010747 26.982 > 3 14 Al 0.86840551989253 0.13159448010747 0.13159448010747 26.982 > 4 15 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 5 16 Al 0.63159448010747 0.63159448010747 0.86840551989253 26.982 > 1 17 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 > 2 18 Al 0.63159448010747 0.86840551989253 0.63159448010747 26.982 > 3 19 Al 0.86840551989253 0.63159448010747 0.63159448010747 26.982 > 4 20 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 5 21 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 21 22 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 21 23 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 21 24 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 21 25 S 0.63096834688056 0.86903165311944 0.86903165311944 32.065 > 25 26 S 0.36903165311944 0.13096834688056 0.86903165311944 32.065 > 26 27 S 0.13096834688056 0.13096834688056 0.63096834688056 32.065 > 27 28 S 0.86903165311944 0.86903165311944 0.63096834688056 32.065 > 28 29 S 0.38362330493371 0.88362330493371 0.61637669506629 32.065 > 29 30 S 0.11637669506629 0.61637669506629 0.61637669506629 32.065 > 30 31 S 0.38362330493371 0.61637669506629 0.88362330493371 32.065 > 31 32 S 0.11637669506629 0.88362330493371 0.88362330493371 32.065 > 32 33 S 0.63096834688056 0.36903165311944 0.36903165311944 32.065 > 25 34 S 0.36903165311944 0.63096834688056 0.36903165311944 32.065 > 26 35 S 0.13096834688056 0.63096834688056 0.13096834688056 32.065 > 27 36 S 0.86903165311944 0.36903165311944 0.13096834688056 32.065 > 28 37 S 0.38362330493371 0.38362330493371 0.11637669506629 32.065 > 29 38 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 > 30 39 S 0.38362330493371 0.11637669506629 0.38362330493371 32.065 > 31 40 S 0.11637669506629 0.38362330493371 0.38362330493371 32.065 > 32 41 S 0.13096834688056 0.86903165311944 0.36903165311944 32.065 > 25 42 S 0.86903165311944 0.13096834688056 0.36903165311944 32.065 > 26 43 S 0.63096834688056 0.13096834688056 0.13096834688056 32.065 > 27 44 S 0.36903165311944 0.86903165311944 0.13096834688056 32.065 > 28 45 S 0.88362330493371 0.88362330493371 0.11637669506629 32.065 > 29 46 S 0.61637669506629 0.61637669506629 0.11637669506629 32.065 > 30 47 S 0.88362330493371 0.61637669506629 0.38362330493371 32.065 > 31 48 S 0.61637669506629 0.88362330493371 0.38362330493371 32.065 > 32 49 S 0.13096834688056 0.36903165311944 0.86903165311944 32.065 > 25 50 S 0.86903165311944 0.63096834688056 0.86903165311944 32.065 > 26 51 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 > 27 52 S 0.36903165311944 0.36903165311944 0.63096834688056 32.065 > 28 53 S 0.88362330493371 0.38362330493371 0.61637669506629 32.065 > 29 54 S 0.61637669506629 0.11637669506629 0.61637669506629 32.065 > 30 55 S 0.88362330493371 0.11637669506629 0.88362330493371 32.065 > 31 56 S 0.61637669506629 0.38362330493371 0.88362330493371 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 -------------------------- Born effective charges -------------------------- 1 Al 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 2 Al 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 3 Al 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 4 Al 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 5 Al 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 6 Cu 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 7 S -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 8 S -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 9 S -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 10 S -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 11 S -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 12 S -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 13 S -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 14 S -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000032 (xyz) -0.00000032 (xyz) -0.00000032 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.955462669999999 4.955462669999999 b 4.955462669999999 0.000000000000000 4.955462669999999 c 4.955462669999999 4.955462669999999 0.000000000000000 Atomic positions (fractional): 1 Al 0.86840551989253 0.86840551989253 0.39478344032240 26.982 2 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 3 Al 0.86840551989253 0.39478344032240 0.86840551989253 26.982 4 Al 0.39478344032240 0.86840551989253 0.86840551989253 26.982 5 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 6 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 7 S 0.10709495935833 0.63096834688056 0.63096834688056 32.065 8 S 0.63096834688056 0.10709495935833 0.63096834688056 32.065 9 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 10 S 0.63096834688056 0.63096834688056 0.10709495935833 32.065 11 S 0.11637669506629 0.11637669506629 0.65086991480113 32.065 12 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 13 S 0.11637669506629 0.65086991480112 0.11637669506629 32.065 14 S 0.65086991480112 0.11637669506629 0.11637669506629 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.910925339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.910925339999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.910925339999999 Atomic positions (fractional): 1 Al 0.13159448010747 0.13159448010747 0.86840551989253 26.982 > 1 2 Al 0.36840551989253 0.36840551989253 0.86840551989253 26.982 > 2 3 Al 0.13159448010747 0.36840551989253 0.63159448010747 26.982 > 3 4 Al 0.36840551989253 0.13159448010747 0.63159448010747 26.982 > 4 5 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 5 6 Al 0.13159448010747 0.63159448010747 0.36840551989253 26.982 > 1 7 Al 0.36840551989253 0.86840551989253 0.36840551989253 26.982 > 2 8 Al 0.13159448010747 0.86840551989253 0.13159448010747 26.982 > 3 9 Al 0.36840551989253 0.63159448010747 0.13159448010747 26.982 > 4 10 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 5 11 Al 0.63159448010747 0.13159448010747 0.36840551989253 26.982 > 1 12 Al 0.86840551989253 0.36840551989253 0.36840551989253 26.982 > 2 13 Al 0.63159448010747 0.36840551989253 0.13159448010747 26.982 > 3 14 Al 0.86840551989253 0.13159448010747 0.13159448010747 26.982 > 4 15 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 5 16 Al 0.63159448010747 0.63159448010747 0.86840551989253 26.982 > 1 17 Al 0.86840551989253 0.86840551989253 0.86840551989253 26.982 > 2 18 Al 0.63159448010747 0.86840551989253 0.63159448010747 26.982 > 3 19 Al 0.86840551989253 0.63159448010747 0.63159448010747 26.982 > 4 20 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 5 21 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 21 22 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 21 23 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 21 24 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 21 25 S 0.63096834688056 0.86903165311944 0.86903165311944 32.065 > 25 26 S 0.36903165311944 0.13096834688056 0.86903165311944 32.065 > 26 27 S 0.13096834688056 0.13096834688056 0.63096834688056 32.065 > 27 28 S 0.86903165311944 0.86903165311944 0.63096834688056 32.065 > 28 29 S 0.38362330493371 0.88362330493371 0.61637669506629 32.065 > 29 30 S 0.11637669506629 0.61637669506629 0.61637669506629 32.065 > 30 31 S 0.38362330493371 0.61637669506629 0.88362330493371 32.065 > 31 32 S 0.11637669506629 0.88362330493371 0.88362330493371 32.065 > 32 33 S 0.63096834688056 0.36903165311944 0.36903165311944 32.065 > 25 34 S 0.36903165311944 0.63096834688056 0.36903165311944 32.065 > 26 35 S 0.13096834688056 0.63096834688056 0.13096834688056 32.065 > 27 36 S 0.86903165311944 0.36903165311944 0.13096834688056 32.065 > 28 37 S 0.38362330493371 0.38362330493371 0.11637669506629 32.065 > 29 38 S 0.11637669506629 0.11637669506629 0.11637669506629 32.065 > 30 39 S 0.38362330493371 0.11637669506629 0.38362330493371 32.065 > 31 40 S 0.11637669506629 0.38362330493371 0.38362330493371 32.065 > 32 41 S 0.13096834688056 0.86903165311944 0.36903165311944 32.065 > 25 42 S 0.86903165311944 0.13096834688056 0.36903165311944 32.065 > 26 43 S 0.63096834688056 0.13096834688056 0.13096834688056 32.065 > 27 44 S 0.36903165311944 0.86903165311944 0.13096834688056 32.065 > 28 45 S 0.88362330493371 0.88362330493371 0.11637669506629 32.065 > 29 46 S 0.61637669506629 0.61637669506629 0.11637669506629 32.065 > 30 47 S 0.88362330493371 0.61637669506629 0.38362330493371 32.065 > 31 48 S 0.61637669506629 0.88362330493371 0.38362330493371 32.065 > 32 49 S 0.13096834688056 0.36903165311944 0.86903165311944 32.065 > 25 50 S 0.86903165311944 0.63096834688056 0.86903165311944 32.065 > 26 51 S 0.63096834688056 0.63096834688056 0.63096834688056 32.065 > 27 52 S 0.36903165311944 0.36903165311944 0.63096834688056 32.065 > 28 53 S 0.88362330493371 0.38362330493371 0.61637669506629 32.065 > 29 54 S 0.61637669506629 0.11637669506629 0.61637669506629 32.065 > 30 55 S 0.88362330493371 0.11637669506629 0.88362330493371 32.065 > 31 56 S 0.61637669506629 0.38362330493371 0.88362330493371 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 0.0000000 0.0000000 0.0000000 6.9810863 -------------------------- Born effective charges -------------------------- 1 Al 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 2 Al 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 0.2757326 0.2757326 0.2757326 3.0445417 3 Al 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 -0.2757326 0.2757326 -0.2757326 3.0445417 4 Al 3.0445417 -0.2757326 -0.2757326 -0.2757326 3.0445417 0.2757326 -0.2757326 0.2757326 3.0445417 5 Al 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 0.0000000 0.0000000 0.0000000 3.1206338 6 Cu 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 0.0000000 0.0000000 0.0000000 0.3870226 7 S -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 8 S -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 -0.0223274 0.0223274 -0.0223274 -1.8050812 9 S -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 0.0223274 0.0223274 0.0223274 -1.8050812 10 S -1.8050812 0.0223274 -0.0223274 0.0223274 -1.8050812 -0.0223274 -0.0223274 -0.0223274 -1.8050812 11 S -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 12 S -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 -0.3634174 -0.3634174 -0.3634174 -2.1163746 13 S -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 0.3634174 -0.3634174 0.3634174 -2.1163746 14 S -2.1163746 0.3634174 0.3634174 0.3634174 -2.1163746 -0.3634174 0.3634174 -0.3634174 -2.1163746 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000032 (xyz) -0.00000032 (xyz) -0.00000032 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.634 ( -0.000 0.000 0.000) 0.000 3.634 ( -0.000 0.000 0.000) 0.000 3.634 ( -0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( -0.000 0.000 -0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 4.987 ( -0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 -0.000) 0.000 4.987 ( 0.000 0.000 -0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.527 ( -0.000 0.000 0.000) 0.000 6.156 ( -0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 -0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.676 ( -0.000 0.000 0.000) 0.000 7.988 ( -0.000 0.000 0.000) 0.000 7.988 ( 0.000 0.000 0.000) 0.000 7.988 ( 0.000 0.000 0.000) 0.000 9.664 ( 0.000 0.000 -0.000) 0.000 9.664 ( 0.000 0.000 -0.000) 0.000 9.664 ( -0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.716 ( -0.000 0.000 0.000) 0.000 10.438 ( 0.000 0.000 0.000) 0.000 10.438 ( 0.000 0.000 0.000) 0.000 10.438 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.996 ( -0.000 0.000 0.000) 0.000 11.721 ( -0.000 0.000 -0.000) 0.000 11.721 ( -0.000 0.000 0.000) 0.000 11.721 ( -0.000 0.000 -0.000) 0.000 11.802 ( -0.000 0.000 0.000) 0.000 13.673 ( 0.000 0.000 -0.000) 0.000 13.696 ( -0.000 0.000 0.000) 0.000 13.696 ( -0.000 0.000 -0.000) 0.000 13.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -17.904 17.904 17.904) 31.010 0.618 ( -17.904 17.904 17.904) 31.010 1.499 ( -43.493 43.493 43.493) 75.332 3.547 ( 4.583 -4.583 -4.583) 7.938 3.547 ( 4.583 -4.583 -4.583) 7.938 3.688 ( -3.308 3.308 3.308) 5.730 3.781 ( 2.557 -2.557 -2.557) 4.430 3.903 ( -3.615 3.615 3.615) 6.262 3.903 ( -3.615 3.615 3.615) 6.262 4.979 ( -0.505 0.505 0.505) 0.875 4.979 ( -0.505 0.505 0.505) 0.875 5.112 ( -6.943 6.943 6.943) 12.026 5.644 ( -6.043 6.043 6.043) 10.468 5.644 ( -6.043 6.043 6.043) 10.468 6.232 ( -4.540 4.540 4.540) 7.863 6.232 ( -4.540 4.540 4.540) 7.863 6.245 ( -5.020 5.020 5.020) 8.695 6.721 ( -2.486 2.486 2.486) 4.305 6.721 ( -2.486 2.486 2.486) 4.305 7.995 ( -0.334 0.334 0.334) 0.579 7.995 ( -0.334 0.334 0.334) 0.579 8.047 ( 1.310 -1.310 -1.310) 2.269 9.485 ( 6.341 -6.341 -6.341) 10.983 9.485 ( 6.341 -6.341 -6.341) 10.983 9.682 ( 4.156 -4.156 -4.156) 7.198 9.696 ( 1.166 -1.166 -1.166) 2.019 9.871 ( -4.889 4.889 4.889) 8.469 9.871 ( -4.889 4.889 4.889) 8.469 10.409 ( 1.574 -1.574 -1.574) 2.726 10.409 ( 1.574 -1.574 -1.574) 2.726 10.482 ( 0.482 -0.482 -0.482) 0.835 10.482 ( 0.482 -0.482 -0.482) 0.835 10.735 ( 9.596 -9.596 -9.596) 16.621 11.059 ( -0.035 0.035 0.035) 0.060 11.714 ( 0.400 -0.400 -0.400) 0.693 11.714 ( 0.400 -0.400 -0.400) 0.693 11.813 ( -0.758 0.758 0.758) 1.313 13.315 ( -2.368 2.368 2.368) 4.101 13.594 ( 5.937 -5.937 -5.937) 10.284 13.594 ( 5.937 -5.937 -5.937) 10.284 13.628 ( 2.543 -2.543 -2.543) 4.404 14.322 ( 2.362 -2.362 -2.362) 4.091 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -15.811 15.811 15.811) 27.386 1.189 ( -15.811 15.811 15.811) 27.386 2.851 ( -34.364 34.364 34.364) 59.519 3.350 ( 6.824 -6.824 -6.824) 11.819 3.350 ( 6.824 -6.824 -6.824) 11.819 3.676 ( 3.362 -3.362 -3.362) 5.823 3.905 ( -11.659 11.659 11.659) 20.194 4.023 ( -3.072 3.072 3.072) 5.320 4.023 ( -3.072 3.072 3.072) 5.320 5.067 ( -4.756 4.756 4.756) 8.237 5.067 ( -4.756 4.756 4.756) 8.237 5.423 ( -10.886 10.886 10.886) 18.855 5.881 ( -7.675 7.675 7.675) 13.293 5.881 ( -7.675 7.675 7.675) 13.293 6.449 ( -7.848 7.848 7.848) 13.593 6.449 ( -7.848 7.848 7.848) 13.593 6.461 ( -7.253 7.253 7.253) 12.562 6.822 ( -3.241 3.241 3.241) 5.613 6.822 ( -3.241 3.241 3.241) 5.613 7.940 ( 5.914 -5.914 -5.914) 10.243 7.998 ( 0.402 -0.402 -0.402) 0.696 7.998 ( 0.402 -0.402 -0.402) 0.696 9.264 ( 6.649 -6.649 -6.649) 11.516 9.264 ( 6.649 -6.649 -6.649) 11.516 9.498 ( 6.269 -6.269 -6.269) 10.858 9.642 ( 1.929 -1.929 -1.929) 3.341 10.013 ( -3.152 3.152 3.152) 5.460 10.013 ( -3.152 3.152 3.152) 5.460 10.350 ( 1.560 -1.560 -1.560) 2.703 10.350 ( 1.560 -1.560 -1.560) 2.703 10.359 ( 12.192 -12.192 -12.192) 21.117 10.466 ( 0.152 -0.152 -0.152) 0.263 10.466 ( 0.152 -0.152 -0.152) 0.263 11.006 ( 2.810 -2.810 -2.810) 4.867 11.699 ( 0.354 -0.354 -0.354) 0.612 11.699 ( 0.354 -0.354 -0.354) 0.612 11.859 ( -2.039 2.039 2.039) 3.532 13.317 ( 10.077 -10.077 -10.077) 17.454 13.317 ( 10.077 -10.077 -10.077) 17.454 13.382 ( 0.019 -0.019 -0.019) 0.033 13.535 ( 1.586 -1.586 -1.586) 2.746 14.222 ( 3.252 -3.252 -3.252) 5.632 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -12.270 12.270 12.270) 21.253 1.666 ( -12.270 12.270 12.270) 21.253 3.110 ( 7.037 -7.037 -7.037) 12.188 3.110 ( 7.037 -7.037 -7.037) 12.188 3.567 ( -9.645 9.645 9.645) 16.705 3.573 ( 2.567 -2.567 -2.567) 4.446 4.100 ( -1.540 1.540 1.540) 2.667 4.100 ( -1.540 1.540 1.540) 2.667 4.675 ( -31.949 31.949 31.949) 55.338 5.258 ( -5.658 5.658 5.658) 9.800 5.258 ( -5.658 5.658 5.658) 9.800 5.798 ( -10.719 10.719 10.719) 18.565 6.157 ( -8.718 8.718 8.718) 15.100 6.157 ( -8.718 8.718 8.718) 15.100 6.685 ( -4.276 4.276 4.276) 7.406 6.685 ( -4.276 4.276 4.276) 7.406 6.695 ( -6.141 6.141 6.141) 10.636 6.948 ( -5.002 5.002 5.002) 8.664 6.948 ( -5.002 5.002 5.002) 8.664 7.590 ( 15.437 -15.437 -15.437) 26.738 7.955 ( 2.187 -2.187 -2.187) 3.788 7.955 ( 2.187 -2.187 -2.187) 3.788 9.053 ( 5.567 -5.567 -5.567) 9.643 9.053 ( 5.567 -5.567 -5.567) 9.643 9.301 ( 5.050 -5.050 -5.050) 8.747 9.575 ( 1.875 -1.875 -1.875) 3.248 9.968 ( 10.070 -10.070 -10.070) 17.442 10.057 ( 0.379 -0.379 -0.379) 0.656 10.057 ( 0.379 -0.379 -0.379) 0.656 10.317 ( 0.618 -0.618 -0.618) 1.070 10.317 ( 0.618 -0.618 -0.618) 1.070 10.500 ( -2.334 2.334 2.334) 4.043 10.500 ( -2.334 2.334 2.334) 4.043 10.900 ( 3.109 -3.109 -3.109) 5.385 11.698 ( -0.349 0.349 0.349) 0.605 11.698 ( -0.349 0.349 0.349) 0.605 11.945 ( -2.825 2.825 2.825) 4.893 12.957 ( 10.544 -10.544 -10.544) 18.263 12.957 ( 10.544 -10.544 -10.544) 18.263 13.268 ( 4.908 -4.908 -4.908) 8.501 13.564 ( -1.714 1.714 1.714) 2.969 14.125 ( 2.239 -2.239 -2.239) 3.877 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -5.562 5.562 5.562) 9.633 1.980 ( -5.562 5.562 5.562) 9.633 2.913 ( 3.815 -3.815 -3.815) 6.608 2.913 ( 3.815 -3.815 -3.815) 6.608 3.513 ( 0.937 -0.937 -0.937) 1.623 3.743 ( -2.225 2.225 2.225) 3.854 4.133 ( -0.463 0.463 0.463) 0.802 4.133 ( -0.463 0.463 0.463) 0.802 5.398 ( -2.268 2.268 2.268) 3.927 5.398 ( -2.268 2.268 2.268) 3.927 5.703 ( -22.778 22.778 22.778) 39.453 6.138 ( -12.229 12.229 12.229) 21.181 6.447 ( -7.855 7.855 7.855) 13.606 6.447 ( -7.855 7.855 7.855) 13.606 6.681 ( 3.629 -3.629 -3.629) 6.286 6.681 ( 3.629 -3.629 -3.629) 6.286 6.844 ( -2.399 2.399 2.399) 4.155 6.912 ( 23.763 -23.763 -23.763) 41.159 7.138 ( -4.322 4.322 4.322) 7.487 7.138 ( -4.322 4.322 4.322) 7.487 7.870 ( 2.134 -2.134 -2.134) 3.697 7.870 ( 2.134 -2.134 -2.134) 3.697 8.915 ( 2.276 -2.276 -2.276) 3.942 8.915 ( 2.276 -2.276 -2.276) 3.942 9.169 ( 2.464 -2.464 -2.464) 4.267 9.528 ( 0.798 -0.798 -0.798) 1.383 9.738 ( 3.332 -3.332 -3.332) 5.772 10.030 ( 0.672 -0.672 -0.672) 1.164 10.030 ( 0.672 -0.672 -0.672) 1.164 10.299 ( 0.341 -0.341 -0.341) 0.590 10.299 ( 0.341 -0.341 -0.341) 0.590 10.584 ( -1.793 1.793 1.793) 3.106 10.584 ( -1.793 1.793 1.793) 3.106 10.820 ( 1.328 -1.328 -1.328) 2.300 11.719 ( -0.658 0.658 0.658) 1.140 11.719 ( -0.658 0.658 0.658) 1.140 12.026 ( -1.541 1.541 1.541) 2.668 12.675 ( 5.069 -5.069 -5.069) 8.780 12.675 ( 5.069 -5.069 -5.069) 8.780 13.131 ( 2.516 -2.516 -2.516) 4.357 13.603 ( -0.541 0.541 0.541) 0.938 14.078 ( 0.632 -0.632 -0.632) 1.095 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 -0.000 41.261) 41.261 0.955 ( 0.000 -0.000 41.261) 41.261 1.471 ( 0.000 -0.000 63.427) 63.427 3.565 ( -0.000 0.000 -3.866) 3.866 3.565 ( -0.000 0.000 -3.866) 3.866 3.640 ( 0.000 -0.000 1.409) 1.409 3.877 ( 0.000 -0.000 4.289) 4.289 3.877 ( 0.000 -0.000 4.289) 4.289 3.911 ( 0.000 -0.000 7.110) 7.110 4.881 ( -0.000 0.000 -3.960) 3.960 5.106 ( 0.000 -0.000 8.580) 8.580 5.106 ( 0.000 -0.000 8.580) 8.580 5.522 ( -0.000 0.000 -0.445) 0.445 5.809 ( 0.000 -0.000 19.302) 19.302 6.177 ( 0.000 -0.000 1.817) 1.817 6.308 ( 0.000 -0.000 13.253) 13.253 6.308 ( 0.000 -0.000 13.253) 13.253 6.682 ( 0.000 -0.000 0.530) 0.530 6.802 ( 0.000 -0.000 10.387) 10.387 7.980 ( -0.000 0.000 -0.855) 0.855 7.980 ( -0.000 0.000 -0.855) 0.855 8.094 ( 0.000 -0.000 2.098) 2.098 9.433 ( -0.000 0.000 -12.536) 12.536 9.433 ( -0.000 0.000 -12.536) 12.536 9.692 ( -0.000 0.000 -5.562) 5.562 9.729 ( 0.000 -0.000 1.182) 1.182 9.868 ( 0.000 -0.000 5.579) 5.579 9.868 ( 0.000 -0.000 5.579) 5.579 10.441 ( -0.000 0.000 -4.224) 4.224 10.457 ( 0.000 -0.000 1.837) 1.837 10.457 ( 0.000 -0.000 1.837) 1.837 10.462 ( -0.000 0.000 -2.471) 2.471 10.687 ( -0.000 0.000 -16.749) 16.749 11.047 ( -0.000 0.000 -2.030) 2.030 11.697 ( -0.000 0.000 -2.052) 2.052 11.697 ( -0.000 0.000 -2.052) 2.052 11.811 ( 0.000 -0.000 0.641) 0.641 13.341 ( 0.000 -0.000 5.437) 5.437 13.588 ( -0.000 0.000 -9.426) 9.426 13.588 ( -0.000 0.000 -9.426) 9.426 13.614 ( -0.000 0.000 -4.930) 4.930 14.225 ( -0.000 0.000 -11.945) 11.945 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 4.317 -4.317 39.949) 40.413 1.433 ( -2.577 2.577 36.422) 36.603 2.563 ( -28.405 28.405 45.379) 60.605 3.421 ( 7.128 -7.128 -1.731) 10.228 3.474 ( 5.141 -5.141 -2.291) 7.623 3.790 ( -7.842 7.842 7.788) 13.552 3.827 ( 7.045 -7.045 6.392) 11.837 3.996 ( -3.989 3.989 7.904) 9.711 4.056 ( -1.959 1.959 7.955) 8.424 4.893 ( -3.492 3.492 -0.376) 4.952 5.161 ( 1.449 -1.449 7.629) 7.900 5.318 ( -8.776 8.776 9.406) 15.573 5.670 ( -10.881 10.881 2.025) 15.520 6.023 ( 0.386 -0.386 19.341) 19.349 6.269 ( -5.920 5.920 2.098) 8.632 6.514 ( -2.523 2.523 16.567) 16.947 6.523 ( -3.192 3.192 17.663) 18.231 6.731 ( -3.466 3.466 0.859) 4.976 6.923 ( 0.865 -0.865 12.053) 12.115 7.952 ( 1.618 -1.618 -4.069) 4.668 7.971 ( -0.418 0.418 -2.101) 2.183 8.074 ( 3.099 -3.099 1.530) 4.642 9.260 ( 2.591 -2.591 -11.965) 12.513 9.266 ( 2.293 -2.293 -11.828) 12.264 9.527 ( 5.722 -5.722 -9.368) 12.379 9.700 ( 3.217 -3.217 1.264) 4.722 9.961 ( -3.070 3.070 2.555) 5.038 9.992 ( -4.577 4.577 3.469) 7.344 10.356 ( 2.096 -2.096 -7.189) 7.776 10.396 ( 2.306 -2.306 -2.333) 4.009 10.412 ( 5.422 -5.422 -8.234) 11.252 10.470 ( 2.413 -2.413 -2.551) 4.261 10.491 ( -0.238 0.238 2.485) 2.508 10.985 ( 1.202 -1.202 -6.286) 6.512 11.673 ( -0.275 0.275 -2.568) 2.597 11.693 ( -1.306 1.306 -1.870) 2.628 11.835 ( -1.485 1.485 0.848) 2.265 13.346 ( 6.306 -6.306 -11.870) 14.847 13.393 ( 5.846 -5.846 -12.700) 15.154 13.411 ( 1.303 -1.303 0.097) 1.845 13.541 ( 1.214 -1.214 -2.849) 3.326 14.116 ( -2.923 2.923 -14.513) 15.090 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -2.049 2.049 33.354) 33.480 1.852 ( -1.684 1.684 28.579) 28.678 3.231 ( 7.169 -7.169 3.203) 10.632 3.285 ( 9.418 -9.418 -1.698) 13.427 3.435 ( -12.642 12.642 14.417) 22.967 3.731 ( 8.150 -8.150 7.758) 13.893 4.096 ( -3.946 3.946 7.574) 9.408 4.150 ( 0.682 -0.682 6.468) 6.540 4.404 ( -21.916 21.916 30.902) 43.766 5.041 ( -9.538 9.538 0.739) 13.509 5.254 ( -3.027 3.027 4.796) 6.429 5.649 ( -10.902 10.902 7.821) 17.288 5.993 ( -12.778 12.778 6.708) 19.276 6.229 ( -0.652 0.652 17.065) 17.090 6.456 ( -8.434 8.434 -0.028) 11.928 6.723 ( -2.177 2.177 8.037) 8.607 6.795 ( -2.598 2.598 15.024) 15.466 6.876 ( -5.456 5.456 8.569) 11.531 7.024 ( 1.396 -1.396 11.620) 11.787 7.738 ( 10.637 -10.637 -10.967) 18.616 7.941 ( 0.253 -0.253 -3.863) 3.880 8.011 ( 3.323 -3.323 -0.410) 4.717 9.067 ( 3.292 -3.292 -9.888) 10.929 9.069 ( 3.975 -3.975 -11.088) 12.432 9.286 ( 3.684 -3.684 -11.629) 12.743 9.631 ( 3.657 -3.657 0.854) 5.242 10.029 ( -1.540 1.540 -0.395) 2.213 10.049 ( 5.773 -5.773 -9.896) 12.828 10.092 ( 1.494 -1.494 -2.842) 3.541 10.322 ( 1.485 -1.485 -2.491) 3.259 10.358 ( 1.613 -1.613 3.031) 3.794 10.447 ( -1.201 1.201 2.441) 2.973 10.538 ( -0.392 0.392 4.932) 4.963 10.872 ( 1.260 -1.260 -8.086) 8.280 11.660 ( -1.116 1.116 -2.160) 2.675 11.707 ( -0.949 0.949 -0.195) 1.357 11.896 ( -3.000 3.000 0.806) 4.319 13.002 ( 8.448 -8.448 -14.878) 19.081 13.070 ( 9.020 -9.020 -13.390) 18.494 13.304 ( 3.874 -3.874 -7.218) 9.061 13.564 ( -0.772 0.772 3.896) 4.046 14.026 ( -3.096 3.096 -13.042) 13.757 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -1.208 1.208 28.220) 28.271 2.116 ( 1.952 -1.952 16.992) 17.215 3.049 ( 9.237 -9.237 -0.444) 13.071 3.106 ( 9.474 -9.474 10.447) 16.991 3.651 ( 6.885 -6.885 8.613) 13.000 3.695 ( -4.474 4.474 2.953) 6.982 4.184 ( 1.937 -1.937 5.255) 5.926 4.195 ( 1.646 -1.646 7.747) 8.089 5.159 ( -14.965 14.965 -2.414) 21.301 5.359 ( -3.092 3.092 -0.182) 4.376 5.488 ( -21.901 21.901 29.717) 42.923 5.953 ( -10.987 10.987 4.178) 16.089 6.357 ( -10.810 10.810 8.409) 17.448 6.419 ( -1.548 1.548 10.237) 10.468 6.569 ( -3.374 3.374 -5.450) 7.243 6.827 ( -2.758 2.758 2.704) 4.746 6.859 ( 5.441 -5.441 1.373) 7.817 7.078 ( 8.791 -8.791 -5.024) 13.408 7.110 ( -4.076 4.076 10.758) 12.205 7.325 ( 11.622 -11.622 4.874) 17.144 7.876 ( 1.197 -1.197 -3.950) 4.297 7.910 ( 3.583 -3.583 -2.221) 5.533 8.862 ( 1.251 -1.251 -12.479) 12.604 8.912 ( 1.808 -1.808 -6.467) 6.954 9.140 ( 0.135 -0.135 -7.137) 7.140 9.568 ( 2.695 -2.695 1.056) 3.955 9.802 ( 5.515 -5.515 -4.185) 8.852 10.028 ( 0.202 -0.202 -1.174) 1.208 10.064 ( 1.047 -1.047 -0.235) 1.500 10.283 ( -0.187 0.187 -2.007) 2.024 10.327 ( 1.891 -1.891 0.301) 2.691 10.570 ( -2.398 2.398 6.849) 7.643 10.609 ( -0.299 0.299 4.909) 4.927 10.768 ( -0.303 0.303 -7.486) 7.498 11.678 ( -2.108 2.108 -1.202) 3.215 11.730 ( -0.537 0.537 0.970) 1.232 11.973 ( -3.276 3.276 -0.790) 4.700 12.701 ( 5.056 -5.056 -8.747) 11.297 12.740 ( 7.126 -7.126 -10.386) 14.472 13.146 ( 2.716 -2.716 -5.781) 6.941 13.608 ( -0.067 0.067 1.922) 1.925 13.974 ( -3.982 3.982 -10.413) 11.838 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 9.654 -9.654 0.348) 13.657 2.296 ( 7.674 -7.674 22.795) 25.247 2.934 ( 2.266 -2.266 4.605) 5.610 3.078 ( 6.168 -6.168 17.998) 20.000 3.621 ( 4.576 -4.576 8.971) 11.061 3.748 ( 0.375 -0.375 -1.360) 1.459 4.184 ( 2.875 -2.875 4.430) 6.013 4.219 ( 3.191 -3.191 6.764) 8.131 5.286 ( -5.643 5.643 -11.328) 13.857 5.360 ( 0.018 -0.018 -6.559) 6.559 5.865 ( 6.772 -6.772 -6.444) 11.544 6.248 ( 12.619 -12.619 -17.807) 25.210 6.435 ( 2.496 -2.496 -9.704) 10.326 6.470 ( -10.132 10.132 4.323) 14.967 6.652 ( -1.574 1.574 4.833) 5.321 6.686 ( -5.571 5.571 7.592) 10.941 6.841 ( 3.527 -3.527 16.096) 16.852 6.880 ( 0.446 -0.446 0.662) 0.915 7.231 ( 2.336 -2.336 4.233) 5.370 7.271 ( 7.454 -7.454 4.919) 11.633 7.838 ( -1.101 1.101 -0.507) 1.638 7.866 ( -0.585 0.585 1.746) 1.932 8.792 ( -5.508 5.508 -7.370) 10.723 8.863 ( -2.104 2.104 -2.135) 3.662 9.109 ( -2.254 2.254 -2.956) 4.348 9.544 ( 0.794 -0.794 1.935) 2.238 9.732 ( -0.192 0.192 2.606) 2.621 10.022 ( -0.504 0.504 0.124) 0.723 10.057 ( 0.487 -0.487 2.210) 2.314 10.282 ( -1.180 1.180 -0.871) 1.883 10.297 ( 0.514 -0.514 -0.730) 1.030 10.622 ( 2.662 -2.662 0.947) 3.881 10.640 ( 1.563 -1.563 3.360) 4.022 10.736 ( -2.922 2.922 -4.411) 6.045 11.709 ( -1.188 1.188 -1.132) 2.026 11.735 ( 0.878 -0.878 0.066) 1.244 12.000 ( -1.164 1.164 -3.844) 4.181 12.591 ( -1.947 1.947 -3.172) 4.200 12.643 ( -3.045 3.045 3.354) 5.459 13.093 ( -1.776 1.776 -0.736) 2.617 13.615 ( 0.549 -0.549 0.517) 0.933 13.965 ( -4.754 4.754 -8.774) 11.054 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 14.495 -14.495 -9.548) 22.614 2.212 ( 19.676 -19.676 18.811) 33.588 3.014 ( -3.745 3.745 4.502) 6.951 3.229 ( 0.697 -0.697 19.737) 19.762 3.643 ( 5.729 -5.729 -6.148) 10.171 3.646 ( 2.012 -2.012 8.575) 9.035 4.150 ( 3.981 -3.981 2.926) 6.345 4.205 ( 4.314 -4.314 5.051) 7.920 5.036 ( 24.662 -24.662 -26.112) 43.569 5.213 ( 3.130 -3.130 -12.041) 12.829 5.269 ( 6.639 -6.639 -15.101) 17.781 5.905 ( 8.688 -8.688 -6.456) 13.880 6.238 ( 5.637 -5.637 -7.013) 10.618 6.353 ( 11.424 -11.424 -3.053) 16.441 6.655 ( 3.123 -3.123 -2.187) 4.928 6.744 ( 4.718 -4.718 -1.991) 6.963 6.876 ( 1.555 -1.555 5.004) 5.466 7.032 ( 7.289 -7.289 -1.152) 10.372 7.094 ( 9.697 -9.697 -1.339) 13.779 7.421 ( -15.167 15.167 17.553) 27.717 7.912 ( -3.739 3.739 1.472) 5.488 7.932 ( -2.134 2.134 2.207) 3.738 8.930 ( -9.377 9.377 0.235) 13.263 8.954 ( -6.036 6.036 1.175) 8.616 9.170 ( -5.927 5.927 -2.409) 8.721 9.573 ( -0.927 0.927 2.645) 2.952 9.870 ( -6.968 6.968 7.076) 12.132 10.054 ( -1.399 1.399 1.216) 2.322 10.080 ( 0.726 -0.726 3.102) 3.267 10.293 ( -1.284 1.284 -0.836) 1.999 10.313 ( -1.403 1.403 0.600) 2.073 10.514 ( 4.854 -4.854 -3.376) 7.650 10.600 ( 4.136 -4.136 2.315) 6.291 10.789 ( -5.409 5.409 -3.129) 8.264 11.706 ( 0.008 -0.008 -0.743) 0.743 11.707 ( 1.259 -1.259 0.190) 1.791 11.949 ( 1.037 -1.037 -4.488) 4.722 12.753 ( -11.390 11.390 2.696) 16.333 12.871 ( -9.235 9.235 9.501) 16.151 13.200 ( -5.541 5.541 3.534) 8.596 13.592 ( 1.775 -1.775 -0.424) 2.546 13.995 ( -6.075 6.075 -7.090) 11.140 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 16.759 -16.759 -10.992) 26.126 1.878 ( 26.461 -26.461 14.744) 40.221 3.178 ( -7.558 7.558 1.625) 10.811 3.227 ( 21.881 -21.881 -15.388) 34.559 3.451 ( 0.831 -0.831 13.945) 13.994 3.714 ( -0.251 0.251 6.510) 6.520 4.041 ( 12.930 -12.930 -11.802) 21.763 4.063 ( 5.075 -5.075 -0.434) 7.190 4.239 ( 16.370 -16.370 0.544) 23.157 5.005 ( 3.068 -3.068 -9.536) 10.477 5.084 ( -0.144 0.144 -10.854) 10.856 5.624 ( 12.192 -12.192 -2.158) 17.377 6.019 ( 13.665 -13.665 -3.367) 19.616 6.042 ( 7.236 -7.236 -2.412) 10.514 6.490 ( 6.757 -6.757 -5.085) 10.824 6.548 ( 8.374 -8.374 -3.529) 12.357 6.750 ( 13.724 -13.724 1.443) 19.462 6.863 ( 5.547 -5.547 -1.405) 7.970 6.918 ( 3.581 -3.581 -0.444) 5.084 7.834 ( -9.016 9.016 5.490) 13.882 7.988 ( -1.306 1.306 1.146) 2.173 7.992 ( -1.856 1.856 0.741) 2.727 9.136 ( -8.139 8.139 1.792) 11.650 9.157 ( -7.838 7.838 3.442) 11.607 9.332 ( -10.247 10.247 -1.201) 14.541 9.633 ( -1.636 1.636 2.190) 3.186 10.054 ( 2.504 -2.504 0.127) 3.543 10.076 ( 1.680 -1.680 0.412) 2.411 10.179 ( -11.845 11.845 6.274) 17.888 10.324 ( 0.975 -0.975 -0.220) 1.396 10.346 ( -2.817 2.817 1.630) 4.305 10.419 ( -1.147 1.147 -1.976) 2.557 10.535 ( 3.586 -3.586 2.150) 5.508 10.896 ( -6.413 6.413 -2.180) 9.328 11.691 ( 0.450 -0.450 0.378) 0.741 11.705 ( -0.237 0.237 0.145) 0.365 11.877 ( 1.614 -1.614 -2.257) 3.210 13.089 ( -14.202 14.202 3.117) 20.325 13.199 ( -10.679 10.679 6.474) 16.431 13.375 ( -4.615 4.615 4.801) 8.102 13.530 ( 1.938 -1.938 -1.399) 3.078 14.083 ( -7.180 7.180 -3.993) 10.910 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 18.054 -18.054 0.000) 25.532 1.349 ( 29.055 -29.055 0.000) 41.091 2.284 ( 45.415 -45.415 0.000) 64.227 3.378 ( -9.060 9.060 0.000) 12.813 3.554 ( -1.369 1.369 0.000) 1.937 3.741 ( 5.619 -5.619 0.000) 7.946 3.781 ( -1.546 1.546 0.000) 2.186 3.935 ( 4.689 -4.689 0.000) 6.631 4.036 ( 7.400 -7.400 0.000) 10.465 4.911 ( 0.224 -0.224 0.000) 0.317 5.036 ( -0.032 0.032 0.000) 0.045 5.313 ( 13.566 -13.566 0.000) 19.186 5.730 ( 9.335 -9.335 0.000) 13.201 5.848 ( 9.002 -9.002 0.000) 12.731 6.304 ( 6.260 -6.260 0.000) 8.854 6.340 ( 7.532 -7.532 0.000) 10.652 6.450 ( 12.299 -12.299 0.000) 17.393 6.753 ( 3.443 -3.443 0.000) 4.869 6.822 ( 4.840 -4.840 0.000) 6.845 7.967 ( -1.831 1.831 0.000) 2.589 8.011 ( 0.266 -0.266 0.000) 0.376 8.034 ( -1.840 1.840 0.000) 2.602 9.338 ( -8.552 8.552 0.000) 12.094 9.348 ( -7.629 7.629 0.000) 10.789 9.553 ( -8.731 8.731 0.000) 12.348 9.682 ( -1.430 1.430 0.000) 2.022 9.964 ( 4.836 -4.836 0.000) 6.839 9.976 ( 5.871 -5.871 0.000) 8.303 10.344 ( -2.647 2.647 0.000) 3.743 10.423 ( -3.008 3.008 0.000) 4.254 10.456 ( -1.856 1.856 0.000) 2.625 10.474 ( -0.054 0.054 0.000) 0.076 10.527 ( -10.991 10.991 0.000) 15.543 11.009 ( -4.195 4.195 0.000) 5.933 11.693 ( -0.485 0.485 0.000) 0.685 11.714 ( -0.309 0.309 0.000) 0.437 11.832 ( 1.341 -1.341 0.000) 1.897 13.371 ( 2.110 -2.110 0.000) 2.985 13.409 ( -11.901 11.901 0.000) 16.831 13.484 ( -7.394 7.394 0.000) 10.456 13.570 ( -4.301 4.301 0.000) 6.083 14.215 ( -6.171 6.171 0.000) 8.727 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 0.000 -0.000 34.983) 34.983 1.818 ( 0.000 -0.000 34.983) 34.983 2.751 ( 0.000 -0.000 46.854) 46.854 3.532 ( 0.000 -0.000 1.039) 1.039 3.532 ( 0.000 -0.000 1.039) 1.039 3.814 ( 0.000 -0.000 18.583) 18.583 4.035 ( 0.000 -0.000 10.297) 10.297 4.035 ( 0.000 -0.000 10.297) 10.297 4.120 ( 0.000 -0.000 10.774) 10.774 4.920 ( 0.000 -0.000 7.548) 7.548 5.298 ( 0.000 -0.000 8.248) 8.248 5.298 ( 0.000 -0.000 8.248) 8.248 5.506 ( -0.000 0.000 -1.017) 1.017 6.232 ( 0.000 -0.000 2.884) 2.884 6.252 ( 0.000 -0.000 18.568) 18.568 6.696 ( 0.000 -0.000 19.181) 19.181 6.696 ( 0.000 -0.000 19.181) 19.181 6.698 ( 0.000 -0.000 0.821) 0.821 7.089 ( 0.000 -0.000 14.082) 14.082 7.936 ( -0.000 0.000 -3.369) 3.369 7.936 ( -0.000 0.000 -3.369) 3.369 8.111 ( -0.000 0.000 -2.097) 2.097 9.144 ( -0.000 0.000 -12.667) 12.667 9.144 ( -0.000 0.000 -12.667) 12.667 9.490 ( -0.000 0.000 -13.548) 13.548 9.770 ( 0.000 -0.000 2.504) 2.504 9.941 ( 0.000 -0.000 1.088) 1.088 9.941 ( 0.000 -0.000 1.088) 1.088 10.230 ( -0.000 0.000 -16.739) 16.739 10.382 ( -0.000 0.000 -4.543) 4.543 10.403 ( -0.000 0.000 -2.957) 2.957 10.529 ( 0.000 -0.000 4.701) 4.701 10.529 ( 0.000 -0.000 4.701) 4.701 10.929 ( -0.000 0.000 -7.428) 7.428 11.635 ( -0.000 0.000 -3.352) 3.352 11.635 ( -0.000 0.000 -3.352) 3.352 11.821 ( -0.000 0.000 -0.018) 0.018 13.296 ( -0.000 0.000 -15.835) 15.835 13.296 ( -0.000 0.000 -15.835) 15.835 13.368 ( -0.000 0.000 -7.771) 7.771 13.550 ( 0.000 -0.000 1.635) 1.635 13.884 ( -0.000 0.000 -15.441) 15.441 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 3.848 -3.848 34.088) 34.520 2.175 ( 0.734 -0.734 28.776) 28.795 3.308 ( -8.584 8.584 19.913) 23.322 3.474 ( 6.603 -6.603 1.740) 9.498 3.509 ( 3.709 -3.709 7.609) 9.242 4.041 ( 8.381 -8.381 11.494) 16.510 4.105 ( -3.464 3.464 17.375) 18.052 4.268 ( 0.250 -0.250 11.464) 11.469 4.368 ( -13.044 13.044 28.179) 33.681 4.994 ( 0.945 -0.945 10.386) 10.472 5.276 ( 2.758 -2.758 2.644) 4.713 5.515 ( -8.779 8.779 8.930) 15.293 5.747 ( -14.449 14.449 5.144) 21.071 6.322 ( -4.769 4.769 2.369) 7.148 6.428 ( 0.914 -0.914 15.001) 15.057 6.724 ( -1.419 1.419 0.923) 2.209 6.911 ( -0.990 0.990 13.471) 13.543 6.931 ( -2.838 2.838 15.425) 15.939 7.221 ( 2.104 -2.104 13.849) 14.165 7.823 ( 5.923 -5.923 -6.583) 10.653 7.893 ( -0.078 0.078 -4.412) 4.413 8.051 ( 1.257 -1.257 -4.172) 4.535 8.989 ( 1.863 -1.863 -12.836) 13.103 8.995 ( 1.170 -1.170 -10.886) 11.011 9.234 ( 4.706 -4.706 -16.842) 18.110 9.743 ( 4.151 -4.151 2.453) 6.362 9.981 ( -2.314 2.314 -0.385) 3.294 9.992 ( -2.030 2.030 -4.934) 5.709 10.029 ( 0.523 -0.523 -11.622) 11.645 10.313 ( 1.083 -1.083 -4.695) 4.938 10.401 ( 0.694 -0.694 2.975) 3.133 10.554 ( 2.551 -2.551 8.387) 9.130 10.593 ( -0.231 0.231 6.291) 6.299 10.819 ( 1.878 -1.878 -7.315) 7.783 11.606 ( -0.866 0.866 -3.256) 3.479 11.636 ( -2.990 2.990 -3.055) 5.216 11.837 ( -1.949 1.949 -1.141) 2.984 13.004 ( 7.161 -7.161 -16.240) 19.139 13.057 ( 4.678 -4.678 -16.383) 17.668 13.257 ( 0.822 -0.822 -10.958) 11.019 13.566 ( -3.030 3.030 -4.837) 6.462 13.792 ( -1.988 1.988 -7.334) 7.854 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 4.086 -4.086 19.135) 19.989 2.442 ( 1.622 -1.622 31.950) 32.032 3.291 ( 10.689 -10.689 1.936) 15.240 3.461 ( 5.748 -5.748 13.090) 15.409 3.644 ( -3.647 3.647 8.970) 10.347 3.952 ( 9.341 -9.341 9.192) 16.094 4.323 ( -0.918 0.918 11.321) 11.395 4.352 ( 4.118 -4.118 12.942) 14.192 4.880 ( -7.572 7.572 4.306) 11.542 5.280 ( -1.920 1.920 -2.038) 3.395 5.371 ( -17.690 17.690 31.902) 40.542 5.803 ( -7.720 7.720 7.275) 13.120 6.155 ( -14.238 14.238 6.913) 21.290 6.446 ( -4.322 4.322 -0.908) 6.180 6.539 ( 1.502 -1.502 8.031) 8.307 6.778 ( -2.782 2.782 0.773) 4.009 6.934 ( 4.810 -4.810 -5.230) 8.581 7.153 ( -4.048 4.048 9.712) 11.274 7.275 ( 6.298 -6.298 6.735) 11.167 7.612 ( 7.586 -7.586 5.389) 12.006 7.846 ( 0.316 -0.316 -3.105) 3.136 7.958 ( 3.118 -3.118 -4.404) 6.232 8.733 ( 3.522 -3.522 -17.603) 18.294 8.860 ( 1.110 -1.110 -7.914) 8.069 9.039 ( -0.672 0.672 -9.641) 9.688 9.667 ( 4.412 -4.412 2.032) 6.562 9.835 ( 2.326 -2.326 -7.735) 8.406 10.011 ( -0.816 0.816 -0.804) 1.407 10.035 ( -1.942 1.942 -2.602) 3.783 10.249 ( 0.036 -0.036 -3.773) 3.773 10.372 ( 2.670 -2.670 -0.501) 3.808 10.659 ( 1.216 -1.216 8.050) 8.231 10.673 ( 0.037 -0.037 6.654) 6.654 10.713 ( 0.794 -0.794 0.889) 1.432 11.607 ( -2.204 2.204 -2.416) 3.943 11.683 ( -3.321 3.321 -1.812) 5.033 11.871 ( -3.329 3.329 -4.018) 6.190 12.704 ( 4.805 -4.805 -10.105) 12.177 12.755 ( 6.188 -6.188 -13.684) 16.243 13.113 ( 1.465 -1.465 -8.638) 8.884 13.574 ( -4.914 4.914 -9.382) 11.676 13.772 ( -0.877 0.877 -2.737) 3.005 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 11.437 -11.437 6.116) 17.292 2.723 ( 3.863 -3.863 26.575) 27.131 3.104 ( 7.774 -7.774 4.402) 11.843 3.470 ( 6.665 -6.665 13.453) 16.426 3.783 ( 1.361 -1.361 10.872) 11.042 3.853 ( 7.032 -7.032 6.657) 11.967 4.382 ( 6.183 -6.183 12.984) 15.654 4.385 ( 3.611 -3.611 6.351) 8.150 4.989 ( -6.428 6.428 -10.291) 13.731 5.267 ( -0.851 0.851 -7.523) 7.619 5.920 ( -1.038 1.038 3.112) 3.440 6.174 ( -13.967 13.967 14.740) 24.646 6.360 ( -1.019 1.019 -5.935) 6.108 6.418 ( 8.470 -8.470 -8.670) 14.787 6.599 ( -9.228 9.228 6.121) 14.414 6.704 ( 3.448 -3.448 -3.132) 5.795 6.858 ( -2.663 2.663 0.710) 3.832 7.145 ( 8.436 -8.436 8.978) 14.931 7.306 ( -1.541 1.541 4.801) 5.273 7.549 ( 9.942 -9.942 7.230) 15.810 7.818 ( 0.186 -0.186 -0.430) 0.504 7.858 ( -0.011 0.011 -3.076) 3.076 8.573 ( -3.899 3.899 -9.457) 10.947 8.787 ( -1.143 1.143 -4.283) 4.578 8.998 ( -2.998 2.998 -6.146) 7.467 9.606 ( 2.792 -2.792 1.824) 4.349 9.757 ( 0.177 -0.177 -0.752) 0.792 10.013 ( -0.265 0.265 -0.152) 0.404 10.057 ( -1.616 1.616 0.001) 2.285 10.233 ( -1.535 1.535 -2.184) 3.080 10.307 ( 1.779 -1.779 -1.637) 3.001 10.591 ( -0.064 0.064 -5.926) 5.927 10.712 ( 2.478 -2.478 3.924) 5.261 10.815 ( 3.049 -3.049 11.872) 12.630 11.646 ( -2.847 2.847 -1.542) 4.311 11.727 ( -1.594 1.594 -1.075) 2.498 11.890 ( -3.560 3.560 -6.329) 8.088 12.529 ( 1.948 -1.948 -7.507) 7.997 12.614 ( -1.641 1.641 0.904) 2.490 13.034 ( -1.222 1.222 -3.482) 3.888 13.588 ( -4.637 4.637 -6.748) 9.409 13.758 ( -1.369 1.369 -4.435) 4.839 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 17.413 -17.413 -1.443) 24.667 2.800 ( 12.330 -12.330 16.861) 24.256 3.045 ( 2.150 -2.150 3.424) 4.579 3.469 ( 2.970 -2.970 5.607) 7.006 3.791 ( 3.915 -3.915 4.101) 6.890 3.801 ( 9.405 -9.405 12.605) 18.325 4.348 ( 3.108 -3.108 1.206) 4.558 4.355 ( 7.636 -7.636 8.861) 13.969 4.939 ( -2.517 2.517 -14.357) 14.792 5.146 ( 2.193 -2.193 -9.597) 10.086 5.555 ( 25.038 -25.038 -13.201) 37.790 6.035 ( 6.341 -6.341 -2.165) 9.226 6.264 ( 2.718 -2.718 -4.312) 5.776 6.488 ( 3.284 -3.284 -0.527) 4.674 6.717 ( 0.246 -0.246 0.708) 0.788 6.804 ( -1.459 1.459 2.403) 3.167 6.893 ( -1.458 1.458 0.726) 2.186 7.222 ( 2.908 -2.908 9.926) 10.745 7.291 ( 6.237 -6.237 1.081) 8.887 7.376 ( 1.591 -1.591 6.092) 6.494 7.844 ( -2.639 2.639 0.532) 3.770 7.879 ( -3.425 3.425 -1.787) 5.163 8.673 ( -9.965 9.965 -2.141) 14.254 8.828 ( -4.945 4.945 -0.881) 7.048 9.028 ( -4.366 4.366 -3.204) 6.957 9.588 ( 0.385 -0.385 1.387) 1.490 9.810 ( -3.686 3.686 2.693) 5.867 10.031 ( -1.273 1.273 0.450) 1.856 10.109 ( -1.557 1.557 2.040) 3.002 10.260 ( 0.451 -0.451 -1.670) 1.787 10.264 ( -2.501 2.501 -0.587) 3.586 10.577 ( -3.931 3.931 -4.259) 7.003 10.633 ( 6.390 -6.390 0.116) 9.038 10.807 ( 5.639 -5.639 5.134) 9.484 11.681 ( -1.400 1.400 -0.897) 2.173 11.731 ( 0.306 -0.306 -0.169) 0.465 11.891 ( -1.773 1.773 -4.092) 4.799 12.542 ( -7.339 7.339 -1.118) 10.439 12.763 ( -7.404 7.404 4.763) 11.503 13.100 ( -5.449 5.449 1.065) 7.780 13.622 ( -0.668 0.668 -0.040) 0.945 13.752 ( -5.404 5.404 -7.440) 10.665 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 18.897 -18.897 0.000) 26.724 2.518 ( 21.301 -21.301 0.000) 30.125 3.070 ( -2.829 2.829 0.000) 4.001 3.432 ( 4.315 -4.315 0.000) 6.103 3.653 ( 9.046 -9.046 0.000) 12.793 3.760 ( 1.253 -1.253 0.000) 1.772 4.225 ( 7.920 -7.920 0.000) 11.200 4.230 ( 8.420 -8.420 0.000) 11.908 4.745 ( 23.542 -23.542 0.000) 33.294 4.985 ( 3.388 -3.388 0.000) 4.791 5.017 ( 3.324 -3.324 0.000) 4.701 5.852 ( 9.137 -9.137 0.000) 12.922 6.159 ( 4.683 -4.683 0.000) 6.623 6.311 ( 11.574 -11.574 0.000) 16.368 6.620 ( 6.619 -6.619 0.000) 9.361 6.716 ( 7.294 -7.294 0.000) 10.315 6.944 ( -0.418 0.418 0.000) 0.591 7.030 ( 9.766 -9.766 0.000) 13.811 7.073 ( 12.612 -12.612 0.000) 17.835 7.641 ( -11.393 11.393 0.000) 16.113 7.929 ( -3.902 3.902 0.000) 5.519 7.949 ( -2.898 2.898 0.000) 4.099 8.938 ( -13.264 13.264 0.000) 18.758 8.967 ( -7.346 7.346 0.000) 10.389 9.124 ( -6.064 6.064 0.000) 8.576 9.610 ( -1.289 1.289 0.000) 1.823 9.964 ( -8.234 8.234 0.000) 11.645 10.072 ( -1.690 1.690 0.000) 2.390 10.126 ( 1.420 -1.420 0.000) 2.008 10.280 ( -2.978 2.978 0.000) 4.212 10.322 ( -2.536 2.536 0.000) 3.587 10.466 ( 7.063 -7.063 0.000) 9.989 10.629 ( 0.971 -0.971 0.000) 1.373 10.750 ( -2.195 2.195 0.000) 3.104 11.696 ( -0.540 0.540 0.000) 0.764 11.714 ( 1.061 -1.061 0.000) 1.500 11.884 ( 0.252 -0.252 0.000) 0.357 12.785 ( -13.462 13.462 0.000) 19.038 12.997 ( -10.243 10.243 0.000) 14.486 13.262 ( -7.230 7.230 0.000) 10.224 13.586 ( 2.956 -2.956 0.000) 4.180 13.874 ( -8.371 8.371 0.000) 11.838 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.000 -0.000 24.001) 24.001 2.488 ( 0.000 -0.000 24.001) 24.001 3.452 ( 0.000 -0.000 19.355) 19.355 3.577 ( 0.000 -0.000 2.089) 2.089 3.577 ( 0.000 -0.000 2.089) 2.089 4.326 ( 0.000 -0.000 13.999) 13.999 4.326 ( 0.000 -0.000 13.999) 13.999 4.358 ( 0.000 -0.000 9.612) 9.612 4.544 ( 0.000 -0.000 39.027) 39.027 5.216 ( 0.000 -0.000 19.658) 19.658 5.477 ( -0.000 0.000 -1.437) 1.437 5.507 ( 0.000 -0.000 11.444) 11.444 5.507 ( 0.000 -0.000 11.444) 11.444 6.296 ( 0.000 -0.000 2.655) 2.655 6.569 ( 0.000 -0.000 7.924) 7.924 6.716 ( 0.000 -0.000 0.722) 0.722 7.031 ( 0.000 -0.000 6.846) 6.846 7.031 ( 0.000 -0.000 6.846) 6.846 7.394 ( 0.000 -0.000 12.013) 12.013 7.853 ( -0.000 0.000 -1.946) 1.946 7.853 ( -0.000 0.000 -1.946) 1.946 7.961 ( -0.000 0.000 -10.519) 10.519 8.892 ( -0.000 0.000 -9.243) 9.243 8.892 ( -0.000 0.000 -9.243) 9.243 9.060 ( -0.000 0.000 -22.986) 22.986 9.842 ( 0.000 -0.000 3.821) 3.821 9.880 ( -0.000 0.000 -13.640) 13.640 9.931 ( -0.000 0.000 -1.536) 1.536 9.931 ( -0.000 0.000 -1.536) 1.536 10.265 ( -0.000 0.000 -5.681) 5.681 10.481 ( 0.000 -0.000 7.447) 7.447 10.669 ( 0.000 -0.000 7.452) 7.452 10.669 ( 0.000 -0.000 7.452) 7.452 10.783 ( -0.000 0.000 -2.413) 2.413 11.556 ( -0.000 0.000 -3.424) 3.424 11.556 ( -0.000 0.000 -3.424) 3.424 11.788 ( -0.000 0.000 -3.989) 3.989 12.922 ( -0.000 0.000 -16.306) 16.306 12.922 ( -0.000 0.000 -16.306) 16.306 13.113 ( -0.000 0.000 -12.363) 12.363 13.356 ( -0.000 0.000 -15.632) 15.632 13.805 ( 0.000 -0.000 4.734) 4.734 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 3.025 -3.025 15.949) 16.513 2.743 ( -1.679 1.679 19.891) 20.033 3.519 ( 6.721 -6.721 1.693) 9.655 3.564 ( 0.618 -0.618 4.017) 4.111 3.723 ( -4.747 4.747 11.076) 12.951 4.248 ( 10.003 -10.003 5.964) 15.352 4.451 ( 1.003 -1.003 11.878) 11.962 4.578 ( -1.290 1.290 14.142) 14.259 4.939 ( 0.655 -0.655 16.830) 16.856 5.296 ( 6.321 -6.321 -0.294) 8.944 5.481 ( -3.665 3.665 30.421) 30.860 5.765 ( -7.020 7.020 15.172) 18.131 5.909 ( -14.822 14.822 9.140) 22.868 6.359 ( -2.842 2.842 0.479) 4.048 6.605 ( 0.290 -0.290 -1.329) 1.390 6.738 ( -1.386 1.386 0.620) 2.056 6.982 ( 5.059 -5.059 -7.319) 10.235 7.095 ( -4.598 4.598 -2.583) 6.997 7.463 ( 3.752 -3.752 5.664) 7.762 7.764 ( 3.039 -3.039 0.269) 4.306 7.851 ( 0.651 -0.651 2.243) 2.425 7.924 ( -1.652 1.652 -3.225) 3.982 8.669 ( 6.789 -6.789 -14.551) 17.433 8.796 ( 0.553 -0.553 -6.539) 6.585 8.887 ( -2.486 2.486 -10.986) 11.534 9.745 ( -0.444 0.444 -9.812) 9.832 9.797 ( 4.845 -4.845 1.885) 7.106 9.947 ( -2.688 2.688 -2.104) 4.345 9.973 ( -2.323 2.323 0.376) 3.307 10.200 ( 0.032 -0.032 -5.031) 5.031 10.462 ( 4.739 -4.739 0.230) 6.706 10.727 ( 3.238 -3.238 0.815) 4.651 10.753 ( 0.059 -0.059 7.020) 7.020 10.848 ( -1.606 1.606 16.864) 17.016 11.536 ( -1.377 1.377 -2.711) 3.338 11.568 ( -3.767 3.767 -2.715) 5.979 11.737 ( -1.860 1.860 -9.024) 9.400 12.692 ( 3.943 -3.943 -10.044) 11.488 12.713 ( 3.460 -3.460 -12.756) 13.662 13.021 ( -1.026 1.026 -8.105) 8.234 13.260 ( -6.174 6.174 -14.657) 17.060 13.833 ( 2.005 -2.005 3.856) 4.786 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 8.770 -8.770 6.058) 13.803 2.992 ( -1.965 1.965 14.698) 14.958 3.345 ( 9.584 -9.584 1.962) 13.696 3.568 ( 1.119 -1.119 -0.489) 1.657 3.972 ( -5.579 5.579 13.156) 15.341 4.074 ( 8.805 -8.805 2.218) 12.648 4.495 ( 4.106 -4.106 2.135) 6.187 4.693 ( 5.281 -5.281 13.381) 15.324 4.938 ( 5.699 -5.699 3.211) 8.676 5.182 ( 1.344 -1.344 -5.642) 5.954 5.857 ( -6.255 6.255 6.352) 10.890 6.171 ( -8.037 8.037 24.171) 26.710 6.263 ( -6.222 6.222 2.188) 9.067 6.427 ( -7.579 7.579 -0.307) 10.723 6.504 ( 4.911 -4.911 -7.615) 10.306 6.714 ( 5.529 -5.529 -10.680) 13.237 6.801 ( -3.012 3.012 1.134) 4.408 7.214 ( -7.898 7.898 -1.836) 11.320 7.381 ( 6.174 -6.174 3.297) 9.333 7.735 ( 0.168 -0.168 -2.502) 2.513 7.854 ( 1.719 -1.719 2.277) 3.331 7.875 ( 6.549 -6.549 0.719) 9.290 8.455 ( 0.501 -0.501 -4.346) 4.404 8.730 ( 0.063 -0.063 -3.265) 3.266 8.854 ( -3.052 3.052 -5.992) 7.385 9.700 ( -2.309 2.309 -3.669) 4.912 9.705 ( 4.473 -4.473 0.990) 6.402 9.995 ( -3.082 3.082 -0.944) 4.460 10.008 ( -0.360 0.360 0.434) 0.669 10.171 ( -1.487 1.487 -2.494) 3.262 10.355 ( 3.713 -3.713 -0.731) 5.302 10.617 ( 5.563 -5.563 -0.878) 7.916 10.803 ( 1.384 -1.384 3.851) 4.320 11.035 ( 2.868 -2.868 13.443) 14.042 11.561 ( -2.882 2.882 -1.360) 4.297 11.641 ( -4.186 4.186 -1.624) 6.138 11.700 ( -5.434 5.434 -8.911) 11.767 12.515 ( 3.779 -3.779 -6.262) 8.232 12.590 ( -0.396 0.396 -1.010) 1.155 12.973 ( -0.657 0.657 -2.875) 3.021 13.295 ( -8.992 8.992 -9.530) 15.891 13.803 ( 3.166 -3.166 1.559) 4.741 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 15.343 -15.343 0.000) 21.699 3.080 ( 3.501 -3.501 0.000) 4.952 3.168 ( 6.861 -6.861 0.000) 9.703 3.520 ( 1.842 -1.842 0.000) 2.605 3.921 ( 6.019 -6.019 0.000) 8.513 4.211 ( 5.673 -5.673 0.000) 8.023 4.288 ( 1.586 -1.586 0.000) 2.243 4.613 ( 8.798 -8.798 0.000) 12.442 4.852 ( 2.039 -2.039 0.000) 2.884 5.119 ( 0.761 -0.761 0.000) 1.076 5.903 ( 7.705 -7.705 0.000) 10.896 6.162 ( 9.690 -9.690 0.000) 13.703 6.278 ( 0.975 -0.975 0.000) 1.379 6.527 ( -0.703 0.703 0.000) 0.994 6.646 ( -5.723 5.723 0.000) 8.094 6.678 ( -10.126 10.126 0.000) 14.321 6.867 ( -1.883 1.883 0.000) 2.663 7.310 ( 1.949 -1.949 0.000) 2.756 7.342 ( -2.623 2.623 0.000) 3.710 7.606 ( 11.683 -11.683 0.000) 16.522 7.777 ( -2.129 2.129 0.000) 3.011 7.829 ( 0.965 -0.965 0.000) 1.364 8.501 ( -4.804 4.804 0.000) 6.794 8.735 ( -2.354 2.354 0.000) 3.330 8.904 ( -4.445 4.445 0.000) 6.286 9.629 ( 2.639 -2.639 0.000) 3.732 9.748 ( -3.077 3.077 0.000) 4.352 10.014 ( -0.390 0.390 0.000) 0.552 10.061 ( -3.037 3.037 0.000) 4.295 10.204 ( -2.335 2.335 0.000) 3.302 10.286 ( 2.234 -2.234 0.000) 3.160 10.516 ( 1.541 -1.541 0.000) 2.179 10.761 ( 4.252 -4.252 0.000) 6.014 10.989 ( 6.639 -6.639 0.000) 9.389 11.624 ( -3.040 3.040 0.000) 4.299 11.705 ( -2.406 2.406 0.000) 3.402 11.787 ( -5.100 5.100 0.000) 7.213 12.439 ( -0.638 0.638 0.000) 0.902 12.652 ( -4.577 4.577 0.000) 6.472 13.001 ( -3.241 3.241 0.000) 4.583 13.449 ( -9.298 9.298 0.000) 13.150 13.738 ( 2.990 -2.990 0.000) 4.228 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 0.000 -0.000 8.821) 8.821 2.863 ( 0.000 -0.000 8.821) 8.821 3.607 ( 0.000 -0.000 0.562) 0.562 3.607 ( 0.000 -0.000 0.562) 0.562 3.750 ( 0.000 -0.000 7.124) 7.124 4.517 ( 0.000 -0.000 3.941) 3.941 4.563 ( 0.000 -0.000 5.642) 5.642 4.563 ( 0.000 -0.000 5.642) 5.642 5.158 ( 0.000 -0.000 13.052) 13.052 5.449 ( -0.000 0.000 -0.808) 0.808 5.805 ( 0.000 -0.000 11.900) 11.900 5.805 ( 0.000 -0.000 11.900) 11.900 5.850 ( 0.000 -0.000 32.207) 32.207 6.340 ( 0.000 -0.000 1.084) 1.084 6.520 ( -0.000 0.000 -13.315) 13.315 6.728 ( 0.000 -0.000 0.282) 0.282 6.953 ( -0.000 0.000 -8.617) 8.617 6.953 ( -0.000 0.000 -8.617) 8.617 7.551 ( 0.000 -0.000 1.333) 1.333 7.753 ( -0.000 0.000 -5.222) 5.222 7.899 ( 0.000 -0.000 3.541) 3.541 7.899 ( 0.000 -0.000 3.541) 3.541 8.637 ( -0.000 0.000 -10.635) 10.635 8.744 ( -0.000 0.000 -3.665) 3.665 8.744 ( -0.000 0.000 -3.665) 3.665 9.639 ( -0.000 0.000 -6.535) 6.535 9.897 ( -0.000 0.000 -1.004) 1.004 9.897 ( -0.000 0.000 -1.004) 1.004 9.931 ( 0.000 -0.000 3.504) 3.504 10.145 ( -0.000 0.000 -4.256) 4.256 10.516 ( -0.000 0.000 -1.914) 1.914 10.822 ( 0.000 -0.000 4.725) 4.725 10.822 ( 0.000 -0.000 4.725) 4.725 10.994 ( 0.000 -0.000 15.576) 15.576 11.493 ( -0.000 0.000 -1.805) 1.805 11.493 ( -0.000 0.000 -1.805) 1.805 11.597 ( -0.000 0.000 -11.809) 11.809 12.634 ( -0.000 0.000 -7.611) 7.611 12.634 ( -0.000 0.000 -7.611) 7.611 12.936 ( -0.000 0.000 -1.270) 1.270 13.054 ( -0.000 0.000 -10.328) 10.328 13.894 ( 0.000 -0.000 2.303) 2.303 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 4.215 -4.215 0.000) 5.962 2.975 ( -4.790 4.790 0.000) 6.774 3.539 ( 6.137 -6.137 0.000) 8.679 3.598 ( 1.131 -1.131 0.000) 1.600 3.864 ( -6.359 6.359 0.000) 8.994 4.313 ( 11.156 -11.156 0.000) 15.777 4.583 ( 1.299 -1.299 0.000) 1.836 4.761 ( -5.687 5.687 0.000) 8.043 5.148 ( 7.133 -7.133 0.000) 10.088 5.288 ( 9.476 -9.476 0.000) 13.401 5.842 ( 0.435 -0.435 0.000) 0.616 6.065 ( -12.316 12.316 0.000) 17.417 6.214 ( -7.232 7.232 0.000) 10.227 6.344 ( -0.119 0.119 0.000) 0.168 6.403 ( -1.967 1.967 0.000) 2.782 6.752 ( -1.928 1.928 0.000) 2.727 6.811 ( 7.249 -7.249 0.000) 10.251 6.994 ( -7.995 7.995 0.000) 11.306 7.503 ( 3.816 -3.816 0.000) 5.397 7.714 ( 0.633 -0.633 0.000) 0.895 7.908 ( 1.234 -1.234 0.000) 1.746 7.956 ( -1.110 1.110 0.000) 1.569 8.496 ( 5.103 -5.103 0.000) 7.216 8.718 ( 0.392 -0.392 0.000) 0.554 8.760 ( -2.238 2.238 0.000) 3.166 9.622 ( -1.810 1.810 0.000) 2.559 9.816 ( 4.663 -4.663 0.000) 6.594 9.922 ( -2.505 2.505 0.000) 3.543 9.994 ( -1.612 1.612 0.000) 2.279 10.125 ( -0.806 0.806 0.000) 1.140 10.445 ( 4.318 -4.318 0.000) 6.106 10.765 ( 6.270 -6.270 0.000) 8.867 10.846 ( 0.390 -0.390 0.000) 0.552 11.159 ( -1.953 1.953 0.000) 2.762 11.501 ( -1.598 1.598 0.000) 2.260 11.520 ( -2.358 2.358 0.000) 3.334 11.534 ( -3.924 3.924 0.000) 5.550 12.556 ( 2.869 -2.869 0.000) 4.057 12.580 ( 0.509 -0.509 0.000) 0.720 12.954 ( 0.113 -0.113 0.000) 0.160 13.052 ( -6.733 6.733 0.000) 9.521 13.879 ( 2.345 -2.345 0.000) 3.316 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 0.000 -11.116 38.256) 39.839 2.044 ( 0.000 18.232 30.117) 35.206 3.144 ( 0.000 20.862 25.623) 33.042 3.294 ( -0.000 -13.474 3.371) 13.890 3.543 ( 0.000 1.465 1.860) 2.368 3.855 ( 0.000 -6.561 8.010) 10.355 4.004 ( 0.000 8.588 19.239) 21.069 4.083 ( 0.000 4.321 8.474) 9.512 4.266 ( 0.000 12.933 15.094) 19.877 4.936 ( 0.000 3.554 5.032) 6.160 5.100 ( -0.000 -9.389 2.899) 9.827 5.570 ( 0.000 15.743 8.673) 17.974 5.822 ( 0.000 19.814 3.601) 20.139 6.228 ( 0.000 -1.075 18.292) 18.323 6.359 ( 0.000 10.789 2.465) 11.067 6.675 ( 0.000 -0.125 13.954) 13.954 6.777 ( 0.000 7.102 8.142) 10.804 6.820 ( 0.000 8.541 12.903) 15.474 7.049 ( 0.000 -2.948 13.086) 13.414 7.864 ( -0.000 -6.964 -6.990) 9.867 7.935 ( -0.000 -0.033 -4.927) 4.927 8.057 ( -0.000 -3.829 0.144) 3.832 9.099 ( -0.000 -3.987 -11.322) 12.003 9.119 ( -0.000 -2.995 -12.448) 12.803 9.324 ( -0.000 -11.235 -12.170) 16.563 9.688 ( -0.000 -4.931 1.540) 5.166 10.024 ( 0.000 4.734 0.396) 4.751 10.041 ( 0.000 5.196 -0.875) 5.270 10.162 ( -0.000 -6.219 -15.027) 16.263 10.341 ( -0.000 -3.052 -3.569) 4.697 10.381 ( 0.000 0.036 3.076) 3.076 10.433 ( -0.000 -5.932 1.844) 6.212 10.562 ( 0.000 2.743 5.110) 5.799 10.868 ( -0.000 -5.156 -7.524) 9.122 11.669 ( 0.000 2.452 -1.790) 3.036 11.674 ( -0.000 2.258 -2.847) 3.634 11.853 ( 0.000 2.114 0.321) 2.138 13.092 ( -0.000 -13.223 -15.938) 20.709 13.200 ( -0.000 -7.363 -13.778) 15.622 13.371 ( -0.000 -1.996 -8.818) 9.042 13.550 ( 0.000 0.154 4.603) 4.606 13.951 ( -0.000 1.770 -15.232) 15.334 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -5.104 -4.134 32.813) 33.464 2.452 ( 14.343 16.516 22.612) 31.461 3.170 ( 3.103 -12.134 6.404) 14.066 3.432 ( 6.555 0.769 4.216) 7.831 3.604 ( 3.069 8.385 9.177) 12.805 3.838 ( 6.270 -7.253 10.397) 14.143 4.213 ( 2.393 3.365 7.637) 8.682 4.272 ( -0.021 4.237 9.503) 10.405 4.802 ( -10.252 20.751 20.373) 30.834 5.058 ( -10.779 2.963 6.822) 13.096 5.184 ( -11.694 1.958 11.334) 16.403 5.816 ( -1.169 12.857 6.128) 14.291 6.114 ( -7.412 13.679 4.609) 16.227 6.404 ( -0.680 1.321 11.176) 11.275 6.530 ( -0.503 11.329 2.596) 11.633 6.789 ( -0.553 3.565 3.490) 5.020 6.923 ( 0.670 0.312 6.164) 6.208 7.038 ( -1.393 5.064 8.430) 9.933 7.186 ( 2.195 1.656 14.970) 15.221 7.610 ( 9.142 -12.489 -7.291) 17.108 7.866 ( -1.661 -1.638 -6.790) 7.180 7.998 ( 2.820 -3.851 -0.341) 4.785 8.880 ( 0.542 -8.122 -16.964) 18.816 8.936 ( 0.461 -3.985 -8.685) 9.567 9.116 ( -1.458 -4.181 -8.632) 9.701 9.637 ( 2.432 -4.208 1.778) 5.176 9.920 ( 3.384 -5.471 -8.948) 11.020 10.041 ( 0.686 1.129 -2.857) 3.148 10.085 ( 0.520 3.180 -1.394) 3.511 10.266 ( -0.886 -2.392 -3.702) 4.496 10.362 ( 0.983 -4.099 -0.366) 4.231 10.515 ( -1.722 2.916 10.599) 11.127 10.638 ( 1.163 1.115 3.874) 4.196 10.748 ( -0.308 -2.338 -3.972) 4.619 11.660 ( 0.563 2.873 -2.440) 3.811 11.701 ( -1.775 2.216 -0.866) 2.968 11.888 ( -2.963 1.663 -1.125) 3.579 12.764 ( 1.362 -11.551 -13.713) 17.982 12.929 ( 6.248 -6.829 -12.651) 15.675 13.210 ( 2.730 -3.738 -8.982) 10.104 13.604 ( -0.473 0.800 2.139) 2.332 13.835 ( -5.851 -0.215 -12.338) 13.657 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 0.206 -1.022 22.687) 22.711 2.600 ( 19.431 7.077 14.919) 25.500 3.083 ( 7.818 -5.200 7.544) 12.045 3.371 ( 15.965 -0.053 12.071) 20.015 3.736 ( 0.935 3.253 4.369) 5.526 3.806 ( 9.468 -2.755 10.205) 14.191 4.263 ( 4.940 0.657 6.056) 7.843 4.360 ( 6.842 0.797 8.972) 11.311 5.045 ( -13.137 3.495 -8.333) 15.945 5.260 ( -9.679 -0.377 -1.419) 9.790 5.795 ( -13.493 13.745 23.251) 30.193 6.042 ( -8.652 13.307 6.744) 17.245 6.360 ( -9.200 1.992 3.222) 9.949 6.480 ( 1.212 -0.764 -1.624) 2.166 6.604 ( 4.227 3.302 -4.978) 7.318 6.802 ( 6.349 -5.242 -5.303) 9.793 6.871 ( 0.139 2.665 -0.736) 2.768 7.094 ( 11.887 -4.782 3.883) 13.388 7.243 ( 0.916 2.454 5.115) 5.747 7.465 ( 7.030 -2.914 13.792) 15.752 7.803 ( -2.234 -1.152 -4.417) 5.082 7.914 ( 3.936 -2.136 0.139) 4.481 8.652 ( -5.521 -3.400 -13.707) 15.163 8.824 ( -1.238 -1.933 -5.113) 5.605 9.042 ( -3.596 -0.759 -5.673) 6.759 9.594 ( 3.012 -1.674 2.451) 4.229 9.775 ( 2.878 -2.151 -1.883) 4.056 10.015 ( -0.132 -0.054 -1.568) 1.574 10.076 ( 1.401 0.728 -0.781) 1.761 10.238 ( -2.447 -0.113 -2.796) 3.717 10.314 ( 0.092 -2.199 -0.204) 2.210 10.607 ( -3.796 -1.704 -4.015) 5.782 10.678 ( -0.093 0.753 6.626) 6.669 10.754 ( 6.688 2.701 6.447) 9.674 11.669 ( -1.484 1.775 -2.126) 3.142 11.731 ( -1.218 0.830 -0.291) 1.502 11.921 ( -5.228 0.592 -4.128) 6.688 12.554 ( -2.046 -4.917 -5.939) 7.977 12.678 ( 5.926 -2.971 -6.434) 9.239 13.073 ( 0.072 -1.980 -5.118) 5.488 13.618 ( -1.208 0.189 -1.575) 1.994 13.798 ( -8.047 -0.200 -8.632) 11.803 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 0.000 -9.963 30.404) 31.995 2.620 ( 0.000 10.614 20.164) 22.787 3.426 ( -0.000 -11.884 7.151) 13.869 3.482 ( 0.000 0.973 6.933) 7.001 3.663 ( 0.000 7.447 8.634) 11.402 4.113 ( 0.000 -8.807 12.108) 14.972 4.293 ( 0.000 -0.011 10.443) 10.443 4.388 ( 0.000 -2.507 14.267) 14.485 4.787 ( 0.000 14.699 22.508) 26.883 5.136 ( -0.000 -13.628 1.359) 13.695 5.245 ( 0.000 8.940 24.739) 26.305 5.748 ( 0.000 13.487 9.164) 16.306 5.925 ( 0.000 18.571 5.413) 19.344 6.391 ( 0.000 6.969 0.923) 7.030 6.565 ( 0.000 0.642 8.555) 8.579 6.751 ( 0.000 3.453 0.257) 3.462 7.023 ( 0.000 -1.230 5.491) 5.628 7.056 ( 0.000 1.466 3.063) 3.396 7.358 ( 0.000 -1.663 11.485) 11.605 7.729 ( -0.000 -8.225 -1.898) 8.442 7.809 ( -0.000 -3.268 -3.664) 4.910 8.015 ( -0.000 1.683 -3.400) 3.794 8.780 ( -0.000 -9.293 -17.550) 19.858 8.871 ( -0.000 -1.815 -8.531) 8.722 9.028 ( -0.000 -1.545 -12.459) 12.554 9.739 ( -0.000 -5.574 2.858) 6.264 9.860 ( -0.000 -1.536 -10.812) 10.920 9.978 ( -0.000 2.706 -3.835) 4.693 10.021 ( 0.000 4.795 -0.686) 4.844 10.244 ( -0.000 -2.046 -4.638) 5.069 10.412 ( -0.000 -4.736 0.917) 4.825 10.632 ( 0.000 -1.256 10.342) 10.418 10.697 ( -0.000 -4.284 3.240) 5.371 10.750 ( 0.000 3.229 4.457) 5.503 11.602 ( -0.000 3.162 -3.180) 4.485 11.616 ( 0.000 4.502 -2.750) 5.275 11.821 ( -0.000 2.063 -4.396) 4.856 12.741 ( -0.000 -10.783 -13.830) 17.537 12.876 ( -0.000 -3.668 -13.740) 14.221 13.136 ( -0.000 -0.440 -10.588) 10.597 13.471 ( -0.000 6.713 -15.031) 16.462 13.771 ( 0.000 -2.557 2.840) 3.821 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 2.533 -5.357 22.541) 23.307 2.849 ( 6.908 5.541 13.370) 16.036 3.334 ( 8.250 -7.681 5.412) 12.504 3.538 ( -0.955 -1.403 3.169) 3.595 3.850 ( 3.874 6.757 13.942) 15.970 4.080 ( 10.953 -4.609 7.726) 14.174 4.407 ( -2.117 -3.072 8.279) 9.081 4.486 ( 0.544 -3.577 10.241) 10.862 4.925 ( 3.715 -4.300 -0.124) 5.684 5.144 ( -9.985 -0.638 1.287) 10.087 5.778 ( -7.522 16.598 25.859) 31.635 5.979 ( 0.943 9.000 12.319) 15.286 6.219 ( -9.945 9.809 4.535) 14.686 6.443 ( -1.661 3.179 -3.258) 4.846 6.602 ( 3.630 0.121 -2.536) 4.430 6.808 ( -1.126 4.567 0.271) 4.711 6.871 ( 10.282 -4.758 -8.715) 14.294 7.142 ( -9.211 -0.499 -1.217) 9.305 7.373 ( 6.633 -3.158 4.032) 8.380 7.689 ( 0.825 -2.336 6.115) 6.598 7.772 ( -0.904 -4.543 2.252) 5.151 7.980 ( 6.054 1.011 -0.861) 6.198 8.490 ( -2.700 -6.669 -14.051) 15.786 8.773 ( -0.170 -1.241 -5.468) 5.610 8.930 ( -2.284 0.794 -7.887) 8.250 9.696 ( 3.879 -3.437 2.971) 5.974 9.760 ( -0.053 0.584 -5.443) 5.474 9.975 ( -2.369 0.913 -2.662) 3.679 10.055 ( 0.919 3.173 -0.724) 3.382 10.188 ( -1.737 -1.040 -3.078) 3.684 10.342 ( 0.908 -4.396 -1.075) 4.616 10.583 ( -0.510 -7.059 -2.830) 7.622 10.763 ( 1.108 0.682 7.406) 7.520 10.913 ( 4.613 3.307 15.188) 16.214 11.603 ( -0.267 3.232 -2.330) 3.993 11.665 ( -3.199 3.924 -1.961) 5.429 11.782 ( -4.176 1.232 -9.147) 10.131 12.527 ( -1.005 -6.450 -6.953) 9.537 12.691 ( 5.213 -0.996 -6.791) 8.619 13.025 ( 0.407 -0.715 -6.249) 6.303 13.415 ( -7.497 5.318 -14.147) 16.870 13.767 ( 0.883 -2.947 2.552) 3.998 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 20.441 -3.536 4.386) 21.203 2.956 ( 3.488 -4.221 13.834) 14.878 3.236 ( 10.715 0.562 4.113) 11.491 3.534 ( 1.813 -1.192 -0.304) 2.191 3.972 ( 11.456 -1.568 5.665) 12.876 4.029 ( 8.822 -1.120 18.839) 20.832 4.391 ( 2.472 -3.082 -3.560) 5.318 4.519 ( 3.466 -5.551 7.478) 9.937 4.850 ( -4.201 -1.069 -6.386) 7.718 5.174 ( 0.572 -0.376 -4.555) 4.606 5.993 ( 9.132 1.215 1.132) 9.282 6.174 ( 8.048 -9.792 -7.216) 14.585 6.321 ( 0.787 -0.173 0.087) 0.811 6.454 ( -1.611 2.966 4.682) 5.772 6.577 ( -8.522 1.947 3.961) 9.598 6.740 ( -1.986 6.520 -1.367) 6.951 6.869 ( -0.978 1.423 0.091) 1.729 7.186 ( -7.252 -4.628 -0.477) 8.616 7.335 ( 5.402 -1.275 5.427) 7.763 7.684 ( 10.185 0.045 3.038) 10.628 7.733 ( -0.732 -3.814 -1.269) 4.086 7.928 ( 4.606 4.709 0.287) 6.593 8.433 ( -10.435 -0.804 -3.902) 11.170 8.744 ( -2.410 1.235 -1.654) 3.173 8.916 ( -5.192 1.950 -4.560) 7.180 9.654 ( 4.863 0.039 2.022) 5.267 9.752 ( -1.803 1.667 -0.566) 2.520 9.990 ( -2.858 -0.430 -0.617) 2.955 10.071 ( -0.567 1.867 0.250) 1.967 10.187 ( -2.684 -0.443 -1.340) 3.032 10.293 ( 0.358 -0.615 -0.954) 1.190 10.507 ( -2.247 -1.658 -2.904) 4.029 10.782 ( 5.619 -0.813 2.365) 6.150 10.978 ( 10.220 -2.517 9.067) 13.892 11.628 ( -2.353 1.545 -1.076) 3.013 11.705 ( -2.247 0.789 -1.718) 2.936 11.778 ( -8.554 1.555 -5.935) 10.527 12.450 ( -1.907 0.023 -3.082) 3.625 12.649 ( -1.076 2.827 2.086) 3.674 12.998 ( -2.968 1.395 -1.252) 3.510 13.444 ( -11.946 3.116 -8.367) 14.914 13.742 ( 2.141 -1.244 0.469) 2.520 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 29.315 -2.197 -0.000) 29.397 2.885 ( 10.443 -11.393 0.000) 15.455 3.186 ( 10.770 6.900 -0.000) 12.791 3.493 ( 2.456 -0.509 -0.000) 2.508 3.862 ( 9.238 -6.110 -0.000) 11.076 3.965 ( 15.479 -1.569 -0.000) 15.559 4.331 ( 1.581 -1.299 -0.000) 2.046 4.422 ( 7.799 -6.267 -0.000) 10.005 4.881 ( -1.503 6.787 -0.000) 6.952 5.060 ( 4.397 -6.751 0.000) 8.057 5.569 ( 31.826 -17.681 -0.000) 36.407 6.003 ( 5.470 -8.272 0.000) 9.916 6.218 ( 2.595 -6.840 0.000) 7.316 6.486 ( 1.272 -2.241 0.000) 2.577 6.657 ( -0.818 -4.765 0.000) 4.835 6.850 ( 0.518 -2.430 0.000) 2.484 6.914 ( -2.444 7.677 -0.000) 8.057 7.158 ( -0.376 -10.134 0.000) 10.141 7.342 ( 3.559 1.938 -0.000) 4.053 7.559 ( 11.470 4.726 -0.000) 12.406 7.753 ( -6.726 0.581 0.000) 6.751 7.969 ( 2.087 6.390 -0.000) 6.722 8.589 ( -16.663 5.512 0.000) 17.551 8.812 ( -5.813 3.467 0.000) 6.768 8.987 ( -6.688 2.669 0.000) 7.200 9.637 ( 3.429 3.019 -0.000) 4.568 9.813 ( -5.131 2.551 0.000) 5.730 10.014 ( -3.055 -0.511 0.000) 3.098 10.107 ( -2.075 -1.035 0.000) 2.318 10.198 ( -3.190 -0.075 0.000) 3.191 10.309 ( -0.407 3.921 -0.000) 3.942 10.550 ( -4.444 4.870 -0.000) 6.593 10.676 ( 10.485 -3.182 -0.000) 10.957 10.860 ( 9.455 -5.338 -0.000) 10.858 11.655 ( -2.633 -0.827 0.000) 2.760 11.706 ( -1.686 -2.484 0.000) 3.002 11.842 ( -5.083 0.526 0.000) 5.110 12.530 ( -8.172 7.305 0.000) 10.961 12.773 ( -8.487 5.314 0.000) 10.014 13.086 ( -7.429 3.653 0.000) 8.279 13.559 ( -11.924 -0.233 0.000) 11.926 13.716 ( 1.348 1.593 -0.000) 2.087 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 0.000 -2.167 13.574) 13.746 2.917 ( 0.000 4.055 5.774) 7.055 3.508 ( 0.000 -7.073 1.448) 7.220 3.573 ( 0.000 -1.811 1.194) 2.170 3.874 ( 0.000 9.073 6.988) 11.453 4.264 ( 0.000 -7.362 2.165) 7.674 4.494 ( 0.000 -5.282 5.012) 7.282 4.712 ( 0.000 -3.305 11.699) 12.157 5.090 ( -0.000 -4.960 5.596) 7.478 5.143 ( 0.000 -13.367 0.303) 13.371 5.859 ( 0.000 9.556 19.291) 21.528 6.034 ( -0.000 12.456 7.007) 14.292 6.107 ( -0.000 12.954 19.898) 23.743 6.356 ( 0.000 0.581 -3.981) 4.024 6.545 ( 0.000 1.993 -10.099) 10.294 6.763 ( 0.000 3.160 0.869) 3.277 6.951 ( 0.000 -0.403 -8.313) 8.323 6.954 ( -0.000 -1.430 -6.658) 6.810 7.476 ( -0.000 -3.852 1.001) 3.980 7.715 ( 0.000 -2.731 -2.539) 3.729 7.872 ( 0.000 -1.833 4.910) 5.241 7.984 ( -0.000 4.816 1.691) 5.104 8.462 ( 0.000 -10.864 -7.388) 13.138 8.731 ( -0.000 -0.785 -3.510) 3.597 8.814 ( 0.000 2.706 -5.906) 6.496 9.670 ( 0.000 2.549 -5.084) 5.687 9.803 ( 0.000 -4.019 2.260) 4.611 9.905 ( 0.000 0.905 -2.385) 2.551 10.023 ( 0.000 3.797 0.868) 3.895 10.147 ( 0.000 0.005 -3.364) 3.364 10.406 ( -0.000 -6.865 -0.966) 6.933 10.679 ( -0.000 -10.127 1.279) 10.208 10.831 ( 0.000 0.603 4.290) 4.332 11.087 ( 0.000 5.015 17.558) 18.261 11.544 ( -0.000 3.517 -1.671) 3.894 11.560 ( 0.000 4.765 -2.187) 5.243 11.612 ( 0.000 1.301 -12.698) 12.765 12.525 ( -0.000 -6.418 -5.065) 8.175 12.653 ( 0.000 1.432 -5.037) 5.236 12.971 ( 0.000 0.996 -2.620) 2.803 13.150 ( 0.000 6.873 -10.447) 12.505 13.844 ( -0.000 -3.825 2.065) 4.347 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 14.870 -1.918 -0.000) 14.994 3.042 ( -6.251 0.512 0.000) 6.272 3.387 ( 8.333 -5.242 -0.000) 9.845 3.558 ( 1.121 -1.396 0.000) 1.790 4.078 ( -5.636 11.403 -0.000) 12.719 4.144 ( 10.810 -1.979 -0.000) 10.989 4.459 ( 1.092 -8.712 0.000) 8.780 4.716 ( 1.059 -9.406 0.000) 9.465 4.875 ( 0.841 -14.600 0.000) 14.625 5.162 ( 1.578 2.195 -0.000) 2.703 6.007 ( 6.413 9.904 -0.000) 11.799 6.248 ( -0.111 -3.824 0.000) 3.826 6.313 ( -9.257 8.344 0.000) 12.463 6.441 ( -1.488 1.133 0.000) 1.870 6.505 ( -3.492 10.530 -0.000) 11.094 6.681 ( 13.656 -3.582 -0.000) 14.118 6.826 ( -0.930 3.709 -0.000) 3.824 7.072 ( -16.446 -2.877 0.000) 16.695 7.437 ( 4.371 -0.220 -0.000) 4.377 7.675 ( -1.652 -2.340 0.000) 2.864 7.875 ( 3.505 -1.564 -0.000) 3.838 7.970 ( 9.705 0.881 -0.000) 9.745 8.355 ( -6.545 -6.006 0.000) 8.883 8.711 ( -0.509 0.185 0.000) 0.541 8.816 ( -2.490 2.071 0.000) 3.239 9.690 ( -1.527 3.560 -0.000) 3.873 9.741 ( 6.050 -1.622 -0.000) 6.264 9.938 ( -5.356 0.154 0.000) 5.358 10.051 ( 1.221 2.253 -0.000) 2.562 10.147 ( -2.087 0.959 0.000) 2.297 10.327 ( 0.983 -4.533 0.000) 4.639 10.556 ( 1.024 -9.542 0.000) 9.597 10.848 ( 2.442 0.203 -0.000) 2.451 11.189 ( 10.804 0.210 -0.000) 10.806 11.570 ( -4.071 3.010 0.000) 5.063 11.582 ( -7.464 2.455 0.000) 7.857 11.641 ( -3.507 4.365 -0.000) 5.599 12.444 ( -0.292 -3.810 0.000) 3.821 12.636 ( 2.718 3.075 -0.000) 4.104 12.962 ( 0.088 0.602 -0.000) 0.608 13.215 ( -9.083 5.781 0.000) 10.767 13.801 ( 1.816 -3.557 0.000) 3.994 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -0.000 -1.325 18.856) 18.902 3.004 ( 0.000 3.188 -0.381) 3.211 3.368 ( 0.000 -3.618 3.646) 5.136 3.548 ( -0.000 -0.390 1.766) 1.809 4.103 ( 0.000 7.739 10.789) 13.278 4.234 ( 0.000 4.326 3.343) 5.468 4.342 ( -0.000 -8.620 0.200) 8.622 4.574 ( -0.000 -1.123 7.789) 7.869 4.787 ( -0.000 -7.976 -6.293) 10.160 5.177 ( 0.000 2.129 3.802) 4.358 6.095 ( -0.000 9.212 8.471) 12.515 6.166 ( -0.000 -2.242 8.682) 8.967 6.347 ( 0.000 6.633 9.627) 11.691 6.403 ( -0.000 3.760 -4.797) 6.095 6.580 ( 0.000 1.012 -2.084) 2.317 6.800 ( -0.000 -9.956 -3.505) 10.555 6.858 ( -0.000 2.776 -0.306) 2.793 6.971 ( 0.000 2.386 -13.517) 13.726 7.437 ( -0.000 -0.177 4.860) 4.863 7.662 ( 0.000 -1.248 -3.056) 3.301 7.846 ( -0.000 0.058 8.453) 8.453 8.030 ( 0.000 -2.103 2.907) 3.588 8.283 ( 0.000 -1.926 -8.344) 8.564 8.719 ( 0.000 -0.368 -2.128) 2.159 8.842 ( -0.000 -0.135 -4.896) 4.898 9.726 ( 0.000 0.988 -1.451) 1.755 9.742 ( 0.000 -1.202 3.877) 4.059 9.932 ( -0.000 0.954 -3.872) 3.988 10.077 ( -0.000 0.507 -0.434) 0.667 10.152 ( 0.000 0.928 -0.937) 1.319 10.292 ( 0.000 -2.544 -0.662) 2.629 10.479 ( -0.000 -4.518 -1.692) 4.824 10.845 ( 0.000 0.502 3.737) 3.770 11.167 ( 0.000 2.151 16.397) 16.538 11.601 ( 0.000 0.584 -8.434) 8.454 11.607 ( -0.000 0.129 -5.890) 5.891 11.675 ( -0.000 2.004 -2.666) 3.335 12.423 ( 0.000 -2.076 -2.218) 3.038 12.676 ( 0.000 -0.088 -0.326) 0.337 12.975 ( -0.000 -0.410 -1.721) 1.770 13.263 ( 0.000 1.874 -10.400) 10.567 13.771 ( -0.000 -1.477 1.679) 2.236 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30618 10.0 3653.600 3653.600 3653.600 -0.000 0.000 0.000 3/30618 20.0 1460.043 1460.043 1460.043 -0.000 0.000 0.000 3/30618 30.0 599.487 599.487 599.487 -0.000 0.000 0.000 3/30618 40.0 302.084 302.084 302.084 -0.000 0.000 0.000 3/30618 50.0 175.502 175.502 175.502 -0.000 0.000 0.000 3/30618 60.0 113.187 113.187 113.187 -0.000 0.000 0.000 3/30618 70.0 79.142 79.142 79.142 -0.000 0.000 0.000 3/30618 80.0 58.896 58.896 58.896 -0.000 0.000 0.000 3/30618 90.0 45.994 45.994 45.994 -0.000 0.000 0.000 3/30618 100.0 37.293 37.293 37.293 -0.000 0.000 0.000 3/30618 110.0 31.147 31.147 31.147 -0.000 0.000 0.000 3/30618 120.0 26.636 26.636 26.636 -0.000 0.000 0.000 3/30618 130.0 23.216 23.216 23.216 -0.000 0.000 0.000 3/30618 140.0 20.551 20.551 20.551 -0.000 0.000 0.000 3/30618 150.0 18.427 18.427 18.427 -0.000 0.000 0.000 3/30618 160.0 16.699 16.699 16.699 -0.000 0.000 0.000 3/30618 170.0 15.269 15.269 15.269 -0.000 0.000 0.000 3/30618 180.0 14.069 14.069 14.069 -0.000 0.000 0.000 3/30618 190.0 13.047 13.047 13.047 -0.000 0.000 0.000 3/30618 200.0 12.167 12.167 12.167 -0.000 0.000 0.000 3/30618 210.0 11.402 11.402 11.402 -0.000 0.000 0.000 3/30618 220.0 10.731 10.731 10.731 -0.000 0.000 0.000 3/30618 230.0 10.137 10.137 10.137 -0.000 0.000 0.000 3/30618 240.0 9.608 9.608 9.608 -0.000 0.000 0.000 3/30618 250.0 9.134 9.134 9.134 -0.000 0.000 0.000 3/30618 260.0 8.706 8.706 8.706 -0.000 0.000 0.000 3/30618 270.0 8.318 8.318 8.318 -0.000 0.000 0.000 3/30618 280.0 7.965 7.965 7.965 -0.000 0.000 0.000 3/30618 290.0 7.641 7.641 7.641 -0.000 0.000 0.000 3/30618 300.0 7.344 7.344 7.344 -0.000 0.000 0.000 3/30618 310.0 7.070 7.070 7.070 -0.000 0.000 0.000 3/30618 320.0 6.817 6.817 6.817 -0.000 0.000 0.000 3/30618 330.0 6.582 6.582 6.582 -0.000 0.000 0.000 3/30618 340.0 6.363 6.363 6.363 -0.000 0.000 0.000 3/30618 350.0 6.159 6.159 6.159 -0.000 0.000 0.000 3/30618 360.0 5.968 5.968 5.968 -0.000 0.000 0.000 3/30618 370.0 5.789 5.789 5.789 -0.000 0.000 0.000 3/30618 380.0 5.620 5.620 5.620 -0.000 0.000 0.000 3/30618 390.0 5.462 5.462 5.462 -0.000 0.000 0.000 3/30618 400.0 5.312 5.312 5.312 -0.000 0.000 0.000 3/30618 410.0 5.171 5.171 5.171 -0.000 0.000 0.000 3/30618 420.0 5.037 5.037 5.037 -0.000 0.000 0.000 3/30618 430.0 4.911 4.911 4.911 -0.000 0.000 0.000 3/30618 440.0 4.790 4.790 4.790 -0.000 0.000 0.000 3/30618 450.0 4.676 4.676 4.676 -0.000 0.000 0.000 3/30618 460.0 4.567 4.567 4.567 -0.000 0.000 0.000 3/30618 470.0 4.463 4.463 4.463 -0.000 0.000 0.000 3/30618 480.0 4.364 4.364 4.364 -0.000 0.000 0.000 3/30618 490.0 4.269 4.269 4.269 -0.000 0.000 0.000 3/30618 500.0 4.179 4.179 4.179 -0.000 0.000 0.000 3/30618 510.0 4.092 4.092 4.092 -0.000 0.000 0.000 3/30618 520.0 4.009 4.009 4.009 -0.000 0.000 0.000 3/30618 530.0 3.929 3.929 3.929 -0.000 0.000 0.000 3/30618 540.0 3.853 3.853 3.853 -0.000 0.000 0.000 3/30618 550.0 3.779 3.779 3.779 -0.000 0.000 0.000 3/30618 560.0 3.708 3.708 3.708 -0.000 0.000 0.000 3/30618 570.0 3.640 3.640 3.640 -0.000 0.000 0.000 3/30618 580.0 3.575 3.575 3.575 -0.000 0.000 0.000 3/30618 590.0 3.511 3.511 3.511 -0.000 0.000 0.000 3/30618 600.0 3.450 3.450 3.450 -0.000 0.000 0.000 3/30618 610.0 3.392 3.392 3.392 -0.000 0.000 0.000 3/30618 620.0 3.335 3.335 3.335 -0.000 0.000 0.000 3/30618 630.0 3.280 3.280 3.280 -0.000 0.000 0.000 3/30618 640.0 3.227 3.227 3.227 -0.000 0.000 0.000 3/30618 650.0 3.175 3.175 3.175 -0.000 0.000 0.000 3/30618 660.0 3.126 3.126 3.126 -0.000 0.000 0.000 3/30618 670.0 3.077 3.077 3.077 -0.000 0.000 0.000 3/30618 680.0 3.031 3.031 3.031 -0.000 0.000 0.000 3/30618 690.0 2.985 2.985 2.985 -0.000 0.000 0.000 3/30618 700.0 2.941 2.941 2.941 -0.000 0.000 0.000 3/30618 710.0 2.899 2.899 2.899 -0.000 0.000 0.000 3/30618 720.0 2.857 2.857 2.857 -0.000 0.000 0.000 3/30618 730.0 2.817 2.817 2.817 -0.000 0.000 0.000 3/30618 740.0 2.778 2.778 2.778 -0.000 0.000 0.000 3/30618 750.0 2.740 2.740 2.740 -0.000 0.000 0.000 3/30618 760.0 2.703 2.703 2.703 -0.000 0.000 0.000 3/30618 770.0 2.667 2.667 2.667 -0.000 0.000 0.000 3/30618 780.0 2.632 2.632 2.632 -0.000 0.000 0.000 3/30618 790.0 2.598 2.598 2.598 -0.000 0.000 0.000 3/30618 800.0 2.565 2.565 2.565 -0.000 0.000 0.000 3/30618 810.0 2.532 2.532 2.532 -0.000 0.000 0.000 3/30618 820.0 2.501 2.501 2.501 -0.000 0.000 0.000 3/30618 830.0 2.470 2.470 2.470 -0.000 0.000 0.000 3/30618 840.0 2.440 2.440 2.440 -0.000 0.000 0.000 3/30618 850.0 2.411 2.411 2.411 -0.000 0.000 0.000 3/30618 860.0 2.382 2.382 2.382 -0.000 0.000 0.000 3/30618 870.0 2.354 2.354 2.354 -0.000 0.000 0.000 3/30618 880.0 2.327 2.327 2.327 -0.000 0.000 0.000 3/30618 890.0 2.300 2.300 2.300 -0.000 0.000 0.000 3/30618 900.0 2.274 2.274 2.274 -0.000 0.000 0.000 3/30618 910.0 2.249 2.249 2.249 -0.000 0.000 0.000 3/30618 920.0 2.224 2.224 2.224 -0.000 0.000 0.000 3/30618 930.0 2.200 2.200 2.200 -0.000 0.000 0.000 3/30618 940.0 2.176 2.176 2.176 -0.000 0.000 0.000 3/30618 950.0 2.153 2.153 2.153 -0.000 0.000 0.000 3/30618 960.0 2.130 2.130 2.130 -0.000 0.000 0.000 3/30618 970.0 2.107 2.107 2.107 -0.000 0.000 0.000 3/30618 980.0 2.086 2.086 2.086 -0.000 0.000 0.000 3/30618 990.0 2.064 2.064 2.064 -0.000 0.000 0.000 3/30618 1000.0 2.043 2.043 2.043 -0.000 0.000 0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|