----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:23:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.230822525000000 4.230822525000000 b 4.230822525000000 0.000000000000000 4.230822525000000 c 4.230822525000000 4.230822525000000 0.000000000000000 Atomic positions (fractional): *1 F 0.76603704128469 0.76603704128469 0.23396295871531 18.998 2 F 0.23396295871531 0.76603704128469 0.76603704128469 18.998 3 F 0.76603704128469 0.23396295871531 0.23396295871531 18.998 4 F 0.76603704128470 0.23396295871530 0.76603704128470 18.998 5 F 0.23396295871531 0.23396295871530 0.76603704128469 18.998 6 F 0.23396295871531 0.76603704128469 0.23396295871530 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 10 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.461645050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461645050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.461645050000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.76603704128469 18.998 > 1 2 F 0.76603704128469 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.23396295871531 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.26603704128470 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.73396295871531 18.998 > 5 6 F 0.50000000000000 0.73396295871531 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.26603704128470 18.998 > 1 8 F 0.76603704128469 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.23396295871531 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.76603704128469 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.23396295871531 18.998 > 5 12 F 0.50000000000000 0.23396295871531 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.26603704128470 18.998 > 1 14 F 0.26603704128470 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.73396295871531 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.26603704128470 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.23396295871531 18.998 > 5 18 F 0.00000000000000 0.73396295871531 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.76603704128469 18.998 > 1 20 F 0.26603704128470 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.73396295871531 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.76603704128469 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.73396295871531 18.998 > 5 24 F 0.00000000000000 0.23396295871531 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 8 30 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 8 31 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 8 32 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 8 *33 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 9 34 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 10 35 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 9 36 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 10 37 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 9 38 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 10 39 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 9 40 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.461645050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461645050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.461645050000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.76603704128469 18.998 > 1 2 F 0.76603704128469 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.23396295871531 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.26603704128470 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.73396295871531 18.998 > 5 6 F 0.50000000000000 0.73396295871531 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.26603704128470 18.998 > 1 8 F 0.76603704128469 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.23396295871531 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.76603704128469 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.23396295871531 18.998 > 5 12 F 0.50000000000000 0.23396295871531 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.26603704128470 18.998 > 1 14 F 0.26603704128470 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.73396295871531 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.26603704128470 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.23396295871531 18.998 > 5 18 F 0.00000000000000 0.73396295871531 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.76603704128469 18.998 > 1 20 F 0.26603704128470 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.73396295871531 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.76603704128469 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.73396295871531 18.998 > 5 24 F 0.00000000000000 0.23396295871531 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 8 30 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 8 31 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 8 32 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 8 *33 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 9 34 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 10 35 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 9 36 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 10 37 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 9 38 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 10 39 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 9 40 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 -------------------------- Born effective charges -------------------------- 1 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 2 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 3 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 4 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 5 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 6 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 7 Na 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 8 Rh 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 9 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 10 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.007 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 00:23:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.230822525000000 4.230822525000000 b 4.230822525000000 0.000000000000000 4.230822525000000 c 4.230822525000000 4.230822525000000 0.000000000000000 Atomic positions (fractional): 1 F 0.76603704128469 0.76603704128469 0.23396295871531 18.998 2 F 0.23396295871531 0.76603704128469 0.76603704128469 18.998 3 F 0.76603704128469 0.23396295871531 0.23396295871531 18.998 4 F 0.76603704128470 0.23396295871530 0.76603704128470 18.998 5 F 0.23396295871531 0.23396295871530 0.76603704128469 18.998 6 F 0.23396295871531 0.76603704128469 0.23396295871530 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 10 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.461645050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461645050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.461645050000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.76603704128469 18.998 > 1 2 F 0.76603704128469 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.23396295871531 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.26603704128470 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.73396295871531 18.998 > 5 6 F 0.50000000000000 0.73396295871531 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.26603704128470 18.998 > 1 8 F 0.76603704128469 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.23396295871531 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.76603704128469 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.23396295871531 18.998 > 5 12 F 0.50000000000000 0.23396295871531 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.26603704128470 18.998 > 1 14 F 0.26603704128470 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.73396295871531 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.26603704128470 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.23396295871531 18.998 > 5 18 F 0.00000000000000 0.73396295871531 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.76603704128469 18.998 > 1 20 F 0.26603704128470 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.73396295871531 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.76603704128469 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.73396295871531 18.998 > 5 24 F 0.00000000000000 0.23396295871531 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 29 30 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 29 31 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 29 32 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 29 33 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 33 34 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 34 35 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 33 36 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 34 37 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 33 38 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 34 39 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 33 40 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 -------------------------- Born effective charges -------------------------- 1 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 2 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 3 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 4 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 5 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 6 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 7 Na 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 8 Rh 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 9 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 10 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] Computing fc3[ 33, 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: 0.00000033 (zzz) 0.00000033 (zzz) 0.00000033 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.230822525000000 4.230822525000000 b 4.230822525000000 0.000000000000000 4.230822525000000 c 4.230822525000000 4.230822525000000 0.000000000000000 Atomic positions (fractional): 1 F 0.76603704128469 0.76603704128469 0.23396295871531 18.998 2 F 0.23396295871531 0.76603704128469 0.76603704128469 18.998 3 F 0.76603704128469 0.23396295871531 0.23396295871531 18.998 4 F 0.76603704128470 0.23396295871530 0.76603704128470 18.998 5 F 0.23396295871531 0.23396295871530 0.76603704128469 18.998 6 F 0.23396295871531 0.76603704128469 0.23396295871530 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 10 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.461645050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461645050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.461645050000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.76603704128469 18.998 > 1 2 F 0.76603704128469 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.23396295871531 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.26603704128470 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.73396295871531 18.998 > 5 6 F 0.50000000000000 0.73396295871531 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.26603704128470 18.998 > 1 8 F 0.76603704128469 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.23396295871531 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.76603704128469 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.23396295871531 18.998 > 5 12 F 0.50000000000000 0.23396295871531 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.26603704128470 18.998 > 1 14 F 0.26603704128470 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.73396295871531 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.26603704128470 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.23396295871531 18.998 > 5 18 F 0.00000000000000 0.73396295871531 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.76603704128469 18.998 > 1 20 F 0.26603704128470 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.73396295871531 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.76603704128469 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.73396295871531 18.998 > 5 24 F 0.00000000000000 0.23396295871531 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 29 30 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 29 31 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 29 32 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 29 33 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 33 34 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 34 35 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 33 36 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 34 37 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 33 38 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 34 39 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 33 40 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 0.0000000 0.0000000 0.0000000 3.3307970 -------------------------- Born effective charges -------------------------- 1 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 2 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 3 F -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 4 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 5 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 6 F -1.0624946 0.0000000 0.0000000 0.0000000 -1.5229477 0.0000000 0.0000000 0.0000000 -1.0624946 7 Na 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 0.0000000 0.0000000 0.0000000 1.3422177 8 Rh 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 0.0000000 0.0000000 0.0000000 2.3577283 9 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 10 Tl 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 0.0000000 0.0000000 0.0000000 1.7979639 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000033 (zzz) 0.00000033 (zzz) 0.00000033 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 10 10 10 ] 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: 0.78, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 14.922 ( 0.000 0.000 0.000) 0.000 14.922 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 16.066 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -10.932 10.932 10.932) 18.935 0.431 ( -10.932 10.932 10.932) 18.935 0.579 ( -15.444 15.444 15.444) 26.749 1.245 ( -1.297 1.297 1.297) 2.246 1.245 ( -1.297 1.297 1.297) 2.246 1.263 ( 0.146 -0.146 -0.146) 0.254 1.285 ( -3.434 3.434 3.434) 5.947 1.285 ( -3.434 3.434 3.434) 5.947 1.305 ( -6.689 6.689 6.689) 11.586 1.651 ( -5.506 5.506 5.506) 9.537 1.651 ( -5.506 5.506 5.506) 9.537 2.834 ( -1.293 1.293 1.293) 2.239 4.458 ( -3.071 3.071 3.071) 5.320 4.458 ( -3.071 3.071 3.071) 5.320 4.535 ( -7.104 7.104 7.104) 12.304 5.983 ( -0.954 0.954 0.954) 1.652 5.983 ( -0.954 0.954 0.954) 1.652 6.053 ( 0.940 -0.940 -0.940) 1.627 6.083 ( -0.770 0.770 0.770) 1.333 6.083 ( -0.770 0.770 0.770) 1.333 7.133 ( 1.610 -1.610 -1.610) 2.788 7.531 ( 2.297 -2.297 -2.297) 3.979 7.531 ( 2.297 -2.297 -2.297) 3.979 7.657 ( -0.122 0.122 0.122) 0.211 14.926 ( -0.255 0.255 0.255) 0.442 14.926 ( -0.255 0.255 0.255) 0.442 15.475 ( 0.526 -0.526 -0.526) 0.911 15.475 ( 0.526 -0.526 -0.526) 0.911 16.056 ( 0.539 -0.539 -0.539) 0.933 16.530 ( 1.103 -1.103 -1.103) 1.910 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -6.834 6.834 6.834) 11.836 0.747 ( -6.834 6.834 6.834) 11.836 1.060 ( -11.185 11.185 11.185) 19.372 1.242 ( 0.465 -0.465 -0.465) 0.805 1.242 ( 0.465 -0.465 -0.465) 0.805 1.262 ( -0.202 0.202 0.202) 0.350 1.512 ( -7.849 7.849 7.849) 13.595 1.512 ( -7.849 7.849 7.849) 13.595 1.598 ( -9.103 9.103 9.103) 15.767 1.919 ( -9.085 9.085 9.085) 15.736 1.919 ( -9.085 9.085 9.085) 15.736 2.927 ( -4.204 4.204 4.204) 7.281 4.603 ( -4.766 4.766 4.766) 8.255 4.603 ( -4.766 4.766 4.766) 8.255 4.856 ( -10.169 10.169 10.169) 17.614 6.007 ( 1.602 -1.602 -1.602) 2.775 6.020 ( -0.992 0.992 0.992) 1.718 6.020 ( -0.992 0.992 0.992) 1.718 6.127 ( -1.621 1.621 1.621) 2.807 6.127 ( -1.621 1.621 1.621) 2.807 7.049 ( 2.962 -2.962 -2.962) 5.131 7.419 ( 3.845 -3.845 -3.845) 6.659 7.419 ( 3.845 -3.845 -3.845) 6.659 7.666 ( -0.402 0.402 0.402) 0.697 14.939 ( -0.422 0.422 0.422) 0.731 14.939 ( -0.422 0.422 0.422) 0.731 15.450 ( 0.865 -0.865 -0.865) 1.499 15.450 ( 0.865 -0.865 -0.865) 1.499 16.030 ( 0.870 -0.870 -0.870) 1.506 16.476 ( 1.846 -1.846 -1.846) 3.198 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -3.908 3.908 3.908) 6.770 0.932 ( -3.908 3.908 3.908) 6.770 1.221 ( 0.696 -0.696 -0.696) 1.206 1.221 ( 0.696 -0.696 -0.696) 1.206 1.283 ( -1.054 1.054 1.054) 1.825 1.349 ( -5.092 5.092 5.092) 8.820 1.791 ( -7.353 7.353 7.353) 12.736 1.791 ( -7.353 7.353 7.353) 12.736 1.908 ( -7.938 7.938 7.938) 13.749 2.252 ( -9.078 9.078 9.078) 15.724 2.252 ( -9.078 9.078 9.078) 15.724 3.133 ( -7.082 7.082 7.082) 12.266 4.773 ( -4.509 4.509 4.509) 7.809 4.773 ( -4.509 4.509 4.509) 7.809 5.197 ( -8.323 8.323 8.323) 14.415 5.946 ( 1.720 -1.720 -1.720) 2.979 6.054 ( -1.030 1.030 1.030) 1.783 6.054 ( -1.030 1.030 1.030) 1.783 6.182 ( -1.234 1.234 1.234) 2.137 6.182 ( -1.234 1.234 1.234) 2.137 6.941 ( 2.785 -2.785 -2.785) 4.825 7.276 ( 3.924 -3.924 -3.924) 6.796 7.276 ( 3.924 -3.924 -3.924) 6.796 7.681 ( -0.361 0.361 0.361) 0.625 14.955 ( -0.433 0.433 0.433) 0.751 14.955 ( -0.433 0.433 0.433) 0.751 15.417 ( 0.883 -0.883 -0.883) 1.530 15.417 ( 0.883 -0.883 -0.883) 1.530 15.998 ( 0.868 -0.868 -0.868) 1.503 16.407 ( 1.927 -1.927 -1.927) 3.338 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -2.226 2.226 2.226) 3.856 1.039 ( -2.226 2.226 2.226) 3.856 1.193 ( 0.823 -0.823 -0.823) 1.425 1.193 ( 0.823 -0.823 -0.823) 1.425 1.335 ( -1.733 1.733 1.733) 3.002 1.441 ( -0.555 0.555 0.555) 0.960 2.003 ( -4.262 4.262 4.262) 7.382 2.003 ( -4.262 4.262 4.262) 7.382 2.134 ( -4.551 4.551 4.551) 7.883 2.522 ( -5.640 5.640 5.640) 9.768 2.522 ( -5.640 5.640 5.640) 9.768 3.379 ( -5.869 5.869 5.869) 10.166 4.903 ( -2.643 2.643 2.643) 4.577 4.903 ( -2.643 2.643 2.643) 4.577 5.411 ( -3.600 3.600 3.600) 6.235 5.893 ( 1.132 -1.132 -1.132) 1.961 6.097 ( -1.363 1.363 1.363) 2.360 6.097 ( -1.363 1.363 1.363) 2.360 6.200 ( 0.289 -0.289 -0.289) 0.501 6.200 ( 0.289 -0.289 -0.289) 0.501 6.872 ( 1.017 -1.017 -1.017) 1.761 7.161 ( 2.345 -2.345 -2.345) 4.061 7.161 ( 2.345 -2.345 -2.345) 4.061 7.689 ( -0.057 0.057 0.057) 0.099 14.968 ( -0.273 0.273 0.273) 0.474 14.968 ( -0.273 0.273 0.273) 0.474 15.391 ( 0.555 -0.555 -0.555) 0.961 15.391 ( 0.555 -0.555 -0.555) 0.961 15.973 ( 0.535 -0.535 -0.535) 0.927 16.349 ( 1.234 -1.234 -1.234) 2.138 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.000 0.000 0.000) 0.000 1.084 ( -0.000 0.000 0.000) 0.000 1.173 ( -0.000 0.000 0.000) 0.000 1.173 ( -0.000 0.000 0.000) 0.000 1.381 ( -0.000 0.000 0.000) 0.000 1.432 ( 0.000 -0.000 -0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 2.217 ( -0.000 0.000 0.000) 0.000 2.626 ( -0.000 0.000 0.000) 0.000 2.626 ( -0.000 0.000 0.000) 0.000 3.492 ( -0.000 0.000 0.000) 0.000 4.951 ( -0.000 0.000 0.000) 0.000 4.951 ( -0.000 0.000 0.000) 0.000 5.469 ( -0.000 0.000 0.000) 0.000 5.872 ( -0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 0.000) 0.000 6.180 ( -0.000 0.000 0.000) 0.000 6.180 ( -0.000 0.000 0.000) 0.000 6.858 ( -0.000 0.000 0.000) 0.000 7.119 ( -0.000 0.000 0.000) 0.000 7.119 ( -0.000 0.000 0.000) 0.000 7.689 ( -0.000 0.000 0.000) 0.000 14.973 ( -0.000 0.000 0.000) 0.000 14.973 ( -0.000 0.000 0.000) 0.000 15.381 ( -0.000 0.000 0.000) 0.000 15.381 ( -0.000 0.000 0.000) 0.000 15.963 ( -0.000 0.000 0.000) 0.000 16.326 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -0.000 0.000 13.368) 13.368 0.335 ( -0.000 0.000 13.368) 13.368 0.828 ( -0.000 0.000 30.563) 30.563 1.217 ( -0.000 0.000 3.301) 3.301 1.240 ( 0.000 -0.000 -2.240) 2.240 1.265 ( -0.000 0.000 0.745) 0.745 1.265 ( -0.000 0.000 0.745) 0.745 1.351 ( -0.000 0.000 11.661) 11.661 1.351 ( -0.000 0.000 11.661) 11.661 1.602 ( -0.000 0.000 4.975) 4.975 1.602 ( -0.000 0.000 4.975) 4.975 3.001 ( -0.000 0.000 15.008) 15.008 4.432 ( -0.000 0.000 2.366) 2.366 4.432 ( -0.000 0.000 2.366) 2.366 4.636 ( -0.000 0.000 18.722) 18.722 5.972 ( -0.000 0.000 0.193) 0.193 5.972 ( -0.000 0.000 0.193) 0.193 6.069 ( -0.000 0.000 0.283) 0.283 6.069 ( -0.000 0.000 0.283) 0.283 6.090 ( -0.000 0.000 1.651) 1.651 7.047 ( 0.000 -0.000 -10.819) 10.819 7.569 ( 0.000 -0.000 -0.248) 0.248 7.569 ( 0.000 -0.000 -0.248) 0.248 7.645 ( -0.000 0.000 0.824) 0.824 14.923 ( -0.000 0.000 0.073) 0.073 14.950 ( -0.000 0.000 2.371) 2.371 15.476 ( 0.000 -0.000 -0.738) 0.738 15.476 ( 0.000 -0.000 -0.738) 0.738 16.052 ( 0.000 -0.000 -1.233) 1.233 16.504 ( 0.000 -0.000 -3.878) 3.878 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -7.923 7.923 8.048) 13.796 0.635 ( -9.755 9.755 7.197) 15.560 1.152 ( -0.920 0.920 22.047) 22.085 1.206 ( -0.092 0.092 -3.020) 3.023 1.248 ( 0.264 -0.264 0.838) 0.917 1.284 ( -0.279 0.279 1.225) 1.287 1.365 ( -6.314 6.314 3.962) 9.768 1.551 ( -4.176 4.176 13.390) 14.635 1.559 ( -5.809 5.809 11.108) 13.816 1.760 ( -5.753 5.753 8.889) 12.051 1.814 ( -9.569 9.569 6.768) 15.131 3.112 ( 5.702 -5.702 18.793) 20.450 4.508 ( -3.681 3.681 2.674) 5.852 4.562 ( -6.635 6.635 3.561) 10.036 4.907 ( -1.605 1.605 22.803) 22.915 5.978 ( -0.669 0.669 -1.289) 1.599 5.992 ( -1.578 1.578 -0.891) 2.404 6.059 ( 1.303 -1.303 1.741) 2.535 6.099 ( -1.570 1.570 1.605) 2.740 6.127 ( -0.890 0.890 2.195) 2.530 6.906 ( -1.913 1.913 -17.170) 17.382 7.503 ( 4.749 -4.749 1.619) 6.908 7.527 ( 3.287 -3.287 -0.130) 4.650 7.676 ( -0.025 0.025 2.821) 2.821 14.928 ( -0.361 0.361 0.095) 0.519 14.971 ( 0.885 -0.885 3.179) 3.417 15.458 ( 0.609 -0.609 -0.777) 1.159 15.459 ( 0.541 -0.541 -0.963) 1.229 16.029 ( 0.355 -0.355 -1.819) 1.887 16.451 ( -0.078 0.078 -5.365) 5.366 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -5.585 5.585 3.676) 8.712 0.882 ( -6.061 6.061 3.188) 9.145 1.169 ( -0.529 0.529 -4.126) 4.194 1.245 ( 0.692 -0.692 0.764) 1.241 1.307 ( -0.259 0.259 2.291) 2.320 1.396 ( -0.763 0.763 13.957) 13.999 1.610 ( -9.621 9.621 3.933) 14.163 1.820 ( -4.360 4.360 13.127) 14.503 1.856 ( -7.519 7.519 10.429) 14.895 2.042 ( -8.993 8.993 7.888) 14.966 2.152 ( -11.817 11.817 6.296) 17.859 3.213 ( 2.795 -2.795 15.085) 15.594 4.651 ( -5.635 5.635 1.972) 8.209 4.776 ( -6.056 6.056 5.748) 10.315 5.213 ( -2.232 2.232 19.505) 19.759 5.960 ( 0.637 -0.637 -1.620) 1.853 6.023 ( -1.992 1.992 -0.785) 2.924 6.061 ( 0.523 -0.523 2.105) 2.231 6.160 ( -1.534 1.534 1.343) 2.551 6.177 ( -1.063 1.063 1.951) 2.463 6.744 ( -3.328 3.328 -19.653) 20.209 7.411 ( 5.958 -5.958 4.995) 9.795 7.420 ( 5.532 -5.532 0.202) 7.826 7.706 ( 0.799 -0.799 3.675) 3.845 14.941 ( -0.586 0.586 0.073) 0.832 14.985 ( 1.040 -1.040 3.076) 3.409 15.430 ( 0.821 -0.821 -0.939) 1.493 15.433 ( 0.906 -0.906 -0.153) 1.290 15.996 ( 0.395 -0.395 -2.072) 2.146 16.383 ( 0.070 -0.070 -5.929) 5.929 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -3.676 3.676 1.568) 5.429 1.014 ( -3.272 3.272 0.878) 4.710 1.135 ( -0.997 0.997 -4.478) 4.695 1.232 ( 1.241 -1.241 0.853) 1.952 1.351 ( -0.680 0.680 3.425) 3.558 1.506 ( 1.971 -1.971 7.422) 7.928 1.872 ( -8.499 8.499 2.703) 12.320 2.034 ( -1.940 1.940 9.423) 9.815 2.110 ( -3.960 3.960 8.126) 9.869 2.346 ( -9.807 9.807 4.620) 14.619 2.479 ( -8.519 8.519 5.924) 13.426 3.318 ( -1.856 1.856 3.817) 4.632 4.802 ( -5.379 5.379 0.723) 7.642 4.959 ( -2.486 2.486 7.370) 8.166 5.431 ( -0.249 0.249 11.285) 11.291 5.923 ( 1.468 -1.468 0.053) 2.077 6.071 ( -2.340 2.340 0.150) 3.312 6.079 ( -0.443 0.443 1.126) 1.289 6.181 ( -0.215 0.215 -1.492) 1.522 6.212 ( -0.257 0.257 0.825) 0.901 6.630 ( -5.554 5.554 -16.564) 18.331 7.285 ( 5.870 -5.870 0.450) 8.313 7.356 ( 5.882 -5.882 9.695) 12.774 7.721 ( 1.461 -1.461 3.433) 4.007 14.956 ( -0.597 0.597 -0.007) 0.844 14.993 ( 1.020 -1.020 2.395) 2.796 15.402 ( 0.735 -0.735 -0.647) 1.224 15.414 ( 1.081 -1.081 1.010) 1.833 15.966 ( 0.103 -0.103 -1.904) 1.909 16.317 ( -0.447 0.447 -5.619) 5.654 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.724 0.724 -3.643) 3.785 1.052 ( -2.507 2.507 0.834) 3.642 1.130 ( -2.098 2.098 -2.036) 3.598 1.205 ( 1.786 -1.786 0.586) 2.593 1.412 ( -0.389 0.389 3.786) 3.826 1.502 ( 3.532 -3.532 4.312) 6.599 2.049 ( -4.017 4.017 1.360) 5.842 2.119 ( 1.408 -1.408 3.617) 4.129 2.222 ( -0.109 0.109 2.675) 2.679 2.575 ( -5.342 5.342 2.324) 7.904 2.633 ( -0.158 0.158 0.776) 0.808 3.380 ( -4.696 4.696 -6.824) 9.522 4.908 ( -3.231 3.231 -0.358) 4.583 5.050 ( 2.474 -2.474 7.318) 8.112 5.495 ( 1.493 -1.493 3.226) 3.856 5.899 ( 1.254 -1.254 1.648) 2.422 6.110 ( -0.836 0.836 -2.044) 2.361 6.110 ( -1.272 1.272 0.171) 1.807 6.168 ( -1.087 1.087 -0.147) 1.544 6.203 ( 1.158 -1.158 -0.253) 1.658 6.611 ( -6.747 6.747 -12.102) 15.411 7.169 ( 3.983 -3.983 0.172) 5.636 7.360 ( 5.600 -5.600 13.514) 15.664 7.720 ( 1.572 -1.572 2.654) 3.463 14.967 ( -0.389 0.389 -0.100) 0.560 14.993 ( 0.979 -0.979 1.531) 2.064 15.384 ( 0.312 -0.312 -0.208) 0.488 15.408 ( 1.063 -1.063 2.150) 2.623 15.949 ( -0.415 0.415 -1.379) 1.499 16.280 ( -1.607 1.607 -4.492) 5.034 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.407 -0.407 -5.667) 5.696 1.098 ( 0.265 -0.265 1.100) 1.162 1.159 ( -1.915 1.915 -1.821) 3.263 1.170 ( 0.640 -0.640 -0.312) 0.957 1.417 ( 3.509 -3.509 2.945) 5.770 1.488 ( 1.426 -1.426 3.339) 3.901 2.051 ( 4.836 -4.836 -2.582) 7.311 2.078 ( 2.405 -2.405 -0.025) 3.402 2.185 ( 3.102 -3.102 -2.377) 4.990 2.505 ( 5.463 -5.463 -10.025) 12.657 2.630 ( 2.154 -2.154 0.321) 3.063 3.364 ( -0.941 0.941 -7.756) 7.870 4.938 ( 0.151 -0.151 -0.905) 0.929 5.006 ( 6.763 -6.763 4.182) 10.438 5.458 ( 2.567 -2.567 -1.763) 4.036 5.905 ( 0.311 -0.311 2.468) 2.507 6.076 ( 0.071 -0.071 -2.896) 2.898 6.128 ( 0.932 -0.932 -0.567) 1.434 6.178 ( -0.336 0.336 -0.088) 0.484 6.206 ( -0.714 0.714 0.807) 1.292 6.650 ( -7.208 7.208 -8.946) 13.563 7.113 ( 0.371 -0.371 -0.414) 0.668 7.400 ( 5.081 -5.081 14.404) 16.097 7.714 ( 1.178 -1.178 1.785) 2.441 14.971 ( -0.030 0.030 -0.137) 0.143 14.984 ( 0.953 -0.953 0.811) 1.573 15.383 ( -0.298 0.298 0.169) 0.455 15.415 ( 0.776 -0.776 2.678) 2.894 15.953 ( -0.960 0.960 -0.690) 1.523 16.289 ( -2.868 2.868 -2.889) 4.980 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.924 -1.924 -6.993) 7.503 1.043 ( 4.368 -4.368 0.375) 6.188 1.177 ( -1.630 1.630 -2.022) 3.067 1.188 ( -1.607 1.607 -0.080) 2.274 1.361 ( 3.497 -3.497 2.603) 5.589 1.455 ( 4.427 -4.427 1.197) 6.375 1.841 ( 7.231 -7.231 -7.843) 12.888 1.936 ( 7.687 -7.687 -2.800) 11.226 2.033 ( 6.841 -6.841 -3.345) 10.236 2.194 ( 6.925 -6.925 -15.242) 18.117 2.488 ( 9.163 -9.163 -0.929) 12.992 3.243 ( 4.984 -4.984 -3.689) 7.956 4.854 ( 7.919 -7.919 0.500) 11.210 4.878 ( 3.852 -3.852 -1.039) 5.545 5.308 ( 6.785 -6.785 -5.395) 11.008 5.939 ( -0.680 0.680 2.286) 2.480 6.045 ( 0.308 -0.308 -1.813) 1.865 6.081 ( 1.584 -1.584 -0.658) 2.335 6.184 ( 0.306 -0.306 -0.716) 0.837 6.206 ( 0.955 -0.955 -0.285) 1.380 6.749 ( -8.087 8.087 -5.023) 12.492 7.149 ( -3.850 3.850 -0.435) 5.462 7.461 ( 3.234 -3.234 12.396) 13.213 7.703 ( 1.089 -1.089 0.693) 1.689 14.965 ( 0.353 -0.353 -0.106) 0.510 14.968 ( 0.912 -0.912 0.387) 1.346 15.400 ( -0.863 0.863 0.339) 1.267 15.432 ( 0.293 -0.293 2.385) 2.421 15.976 ( -1.317 1.317 -0.097) 1.865 16.342 ( -3.596 3.596 -1.414) 5.279 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 5.137 -5.137 -8.831) 11.435 0.914 ( 6.672 -6.672 -0.356) 9.443 1.191 ( -1.418 1.418 -1.534) 2.525 1.224 ( -1.270 1.270 0.192) 1.807 1.282 ( 9.793 -9.793 -0.758) 13.870 1.322 ( 2.922 -2.922 2.111) 4.640 1.563 ( 7.228 -7.228 -7.928) 12.936 1.684 ( 9.753 -9.753 -3.446) 14.217 1.788 ( 10.783 -10.783 -2.249) 15.415 1.866 ( 6.725 -6.725 -11.376) 14.827 2.204 ( 13.098 -13.098 -0.991) 18.549 3.077 ( 6.830 -6.830 0.522) 9.674 4.668 ( 7.086 -7.086 -0.891) 10.061 4.742 ( 6.393 -6.393 -0.793) 9.075 5.023 ( 10.943 -10.943 -5.699) 16.492 5.981 ( -1.050 1.050 0.809) 1.691 6.014 ( 0.659 -0.659 -1.470) 1.740 6.053 ( 0.669 -0.669 0.624) 1.133 6.141 ( 1.967 -1.967 -1.503) 3.162 6.165 ( 1.869 -1.869 -0.389) 2.671 6.900 ( -7.661 7.661 -1.910) 11.002 7.272 ( -6.290 6.290 -0.083) 8.895 7.531 ( 1.226 -1.226 7.927) 8.114 7.678 ( 0.999 -0.999 -0.501) 1.499 14.951 ( 0.797 -0.797 0.212) 1.147 14.953 ( 0.594 -0.594 -0.050) 0.841 15.429 ( -1.149 1.149 0.268) 1.646 15.454 ( -0.172 0.172 1.390) 1.411 16.010 ( -1.351 1.351 0.169) 1.917 16.417 ( -3.477 3.477 -0.478) 4.941 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 9.038 -9.038 -0.000) 12.782 0.710 ( 10.551 -10.551 -0.000) 14.921 0.958 ( 16.554 -16.554 -0.000) 23.411 1.211 ( -1.088 1.088 0.000) 1.539 1.250 ( -0.748 0.748 0.000) 1.058 1.291 ( 1.265 -1.265 -0.000) 1.789 1.359 ( 5.684 -5.684 -0.000) 8.039 1.431 ( 9.165 -9.165 -0.000) 12.961 1.501 ( 11.459 -11.459 -0.000) 16.206 1.650 ( 4.675 -4.675 -0.000) 6.611 1.885 ( 12.565 -12.565 -0.000) 17.770 2.942 ( 5.218 -5.218 -0.000) 7.379 4.517 ( 4.952 -4.952 -0.000) 7.004 4.579 ( 6.488 -6.488 -0.000) 9.176 4.712 ( 11.243 -11.243 -0.000) 15.900 5.986 ( 0.780 -0.780 -0.000) 1.103 5.999 ( -0.055 0.055 0.000) 0.078 6.061 ( -0.260 0.260 0.000) 0.368 6.078 ( 1.654 -1.654 -0.000) 2.339 6.118 ( 1.785 -1.785 -0.000) 2.524 7.045 ( -5.274 5.274 0.000) 7.459 7.420 ( -5.843 5.843 0.000) 8.264 7.570 ( 0.114 -0.114 -0.000) 0.161 7.654 ( 0.405 -0.405 -0.000) 0.572 14.936 ( 0.588 -0.588 -0.000) 0.832 14.938 ( 0.593 -0.593 -0.000) 0.839 15.457 ( -1.043 1.043 0.000) 1.475 15.470 ( -0.433 0.433 0.000) 0.612 16.040 ( -1.053 1.053 0.000) 1.489 16.487 ( -2.593 2.593 0.000) 3.667 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -0.000 0.000 9.940) 9.940 0.614 ( -0.000 0.000 9.940) 9.940 1.163 ( 0.000 -0.000 -4.165) 4.165 1.288 ( -0.000 0.000 1.299) 1.299 1.288 ( -0.000 0.000 1.299) 1.299 1.319 ( -0.000 0.000 4.931) 4.931 1.407 ( -0.000 0.000 18.911) 18.911 1.580 ( -0.000 0.000 6.898) 6.898 1.580 ( -0.000 0.000 6.898) 6.898 1.857 ( -0.000 0.000 15.596) 15.596 1.857 ( -0.000 0.000 15.596) 15.596 3.429 ( -0.000 0.000 17.983) 17.983 4.498 ( -0.000 0.000 2.856) 2.856 4.498 ( -0.000 0.000 2.856) 2.856 5.202 ( -0.000 0.000 27.149) 27.149 5.953 ( 0.000 -0.000 -1.653) 1.653 5.953 ( 0.000 -0.000 -1.653) 1.653 6.102 ( -0.000 0.000 2.445) 2.445 6.102 ( -0.000 0.000 2.445) 2.445 6.143 ( -0.000 0.000 2.642) 2.642 6.655 ( 0.000 -0.000 -20.334) 20.334 7.566 ( -0.000 0.000 0.013) 0.013 7.566 ( -0.000 0.000 0.013) 0.013 7.745 ( -0.000 0.000 7.454) 7.454 14.925 ( -0.000 0.000 0.119) 0.119 15.033 ( -0.000 0.000 4.676) 4.676 15.452 ( 0.000 -0.000 -1.178) 1.178 15.452 ( 0.000 -0.000 -1.178) 1.178 16.006 ( 0.000 -0.000 -2.702) 2.702 16.372 ( 0.000 -0.000 -7.092) 7.092 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -3.846 3.846 6.087) 8.163 0.788 ( -5.009 5.009 5.483) 8.957 1.110 ( -0.097 0.097 -4.678) 4.680 1.280 ( 1.116 -1.116 1.692) 2.314 1.314 ( -0.756 0.756 1.508) 1.848 1.464 ( -6.313 6.313 4.195) 9.864 1.583 ( 1.194 -1.194 14.497) 14.596 1.754 ( -7.477 7.477 6.934) 12.645 1.784 ( -8.716 8.716 7.040) 14.194 2.067 ( -2.048 2.048 14.239) 14.531 2.072 ( -2.846 2.846 13.494) 14.082 3.511 ( 6.823 -6.823 11.088) 14.699 4.568 ( -3.206 3.206 2.119) 5.005 4.641 ( -7.980 7.980 2.963) 11.668 5.500 ( 1.864 -1.864 25.426) 25.562 5.939 ( -0.470 0.470 -1.669) 1.796 5.956 ( -1.879 1.879 -1.827) 3.224 6.116 ( 1.266 -1.266 2.717) 3.254 6.148 ( -0.987 0.987 2.028) 2.462 6.183 ( -0.562 0.562 2.432) 2.559 6.441 ( -2.060 2.060 -18.990) 19.212 7.529 ( 3.193 -3.193 0.305) 4.526 7.546 ( 1.851 -1.851 1.609) 3.072 7.820 ( 2.017 -2.017 9.023) 9.463 14.931 ( -0.334 0.334 0.101) 0.483 15.071 ( 1.775 -1.775 5.143) 5.723 15.433 ( 0.418 -0.418 -1.151) 1.294 15.441 ( -0.117 0.117 -0.473) 0.501 15.969 ( 0.027 -0.027 -3.162) 3.162 16.288 ( -0.538 0.538 -8.192) 8.227 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -3.278 3.278 2.833) 5.433 0.937 ( -3.847 3.847 1.534) 5.653 1.061 ( -0.539 0.539 -4.737) 4.798 1.273 ( 1.122 -1.122 1.433) 2.138 1.360 ( -1.364 1.364 2.118) 2.865 1.677 ( 3.174 -3.174 9.798) 10.777 1.693 ( -8.825 8.825 2.973) 12.830 2.053 ( -9.489 9.489 6.900) 15.089 2.084 ( -5.966 5.966 9.319) 12.571 2.264 ( -2.772 2.772 9.119) 9.926 2.313 ( -8.097 8.097 7.166) 13.508 3.404 ( 6.700 -6.700 -1.091) 9.537 4.685 ( -4.890 4.890 0.858) 6.969 4.884 ( -8.584 8.584 3.194) 12.553 5.682 ( 5.113 -5.113 18.119) 19.509 5.938 ( -0.412 0.412 -0.201) 0.616 5.996 ( -3.046 3.046 -1.268) 4.490 6.110 ( 1.478 -1.478 1.916) 2.835 6.153 ( 0.127 -0.127 -3.474) 3.479 6.217 ( -0.221 0.221 1.394) 1.429 6.345 ( -4.351 4.351 -9.522) 11.337 7.429 ( 5.442 -5.442 0.526) 7.715 7.537 ( 1.767 -1.767 4.738) 5.356 7.859 ( 3.743 -3.743 8.923) 10.374 14.942 ( -0.526 0.526 0.009) 0.744 15.074 ( 2.477 -2.477 4.038) 5.345 15.408 ( 0.563 -0.563 -0.848) 1.163 15.450 ( 0.129 -0.129 1.836) 1.845 15.934 ( -0.246 0.246 -3.002) 3.022 16.208 ( -1.224 1.224 -8.593) 8.766 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.699 0.699 -3.174) 3.324 1.001 ( -2.698 2.698 1.333) 4.042 1.049 ( -2.451 2.451 -2.053) 4.028 1.257 ( 1.631 -1.631 1.073) 2.544 1.427 ( -1.699 1.699 2.814) 3.700 1.673 ( 4.973 -4.973 6.378) 9.494 1.920 ( -7.672 7.672 1.429) 10.944 2.219 ( 1.741 -1.741 5.953) 6.442 2.272 ( -1.040 1.040 5.577) 5.768 2.446 ( -7.231 7.231 3.273) 10.738 2.594 ( -6.803 6.803 4.078) 10.449 3.205 ( 1.655 -1.655 -12.185) 12.408 4.806 ( -4.743 4.743 -0.214) 6.711 5.094 ( -5.542 5.542 3.297) 8.503 5.680 ( 8.092 -8.092 8.590) 14.308 5.949 ( 0.487 -0.487 1.971) 2.088 6.047 ( -1.931 1.931 -2.260) 3.545 6.102 ( 0.235 -0.235 0.767) 0.836 6.122 ( -1.708 1.708 -1.708) 2.959 6.220 ( 0.668 -0.668 -0.083) 0.949 6.371 ( -4.280 4.280 -5.066) 7.893 7.296 ( 6.020 -6.020 0.401) 8.523 7.576 ( 1.289 -1.289 7.464) 7.684 7.853 ( 4.883 -4.883 7.323) 10.066 14.954 ( -0.540 0.540 -0.106) 0.770 15.055 ( 2.242 -2.242 2.452) 4.008 15.389 ( 0.413 -0.413 -0.396) 0.706 15.472 ( 1.066 -1.066 3.941) 4.220 15.914 ( -0.706 0.706 -2.272) 2.481 16.153 ( -2.604 2.604 -7.838) 8.660 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.393 -0.393 -4.021) 4.059 1.073 ( -2.354 2.354 0.792) 3.422 1.086 ( -2.240 2.240 -1.661) 3.578 1.219 ( 2.408 -2.408 0.508) 3.443 1.492 ( -0.548 0.548 2.719) 2.827 1.611 ( 5.170 -5.170 4.268) 8.466 2.068 ( -3.627 3.627 0.400) 5.145 2.161 ( 5.764 -5.764 -0.415) 8.162 2.262 ( 4.186 -4.186 0.839) 5.979 2.566 ( 7.594 -7.594 -5.737) 12.175 2.621 ( -3.879 3.879 1.382) 5.658 3.165 ( -7.501 7.501 -7.672) 13.092 4.894 ( -2.904 2.904 -0.651) 4.157 5.206 ( 0.855 -0.855 5.145) 5.285 5.529 ( 7.717 -7.717 -0.654) 10.933 5.956 ( 1.149 -1.149 2.630) 3.092 6.045 ( -0.425 0.425 -1.222) 1.362 6.123 ( -0.980 0.980 0.650) 1.530 6.176 ( -2.414 2.414 0.026) 3.414 6.186 ( 1.277 -1.277 -1.189) 2.163 6.420 ( -4.895 4.895 -4.511) 8.262 7.170 ( 4.434 -4.434 -0.058) 6.271 7.635 ( 1.902 -1.902 8.127) 8.560 7.806 ( 4.672 -4.672 4.257) 7.859 14.964 ( -0.378 0.378 -0.143) 0.553 15.029 ( 1.785 -1.785 1.243) 2.813 15.381 ( 0.033 -0.033 -0.029) 0.054 15.486 ( 1.773 -1.773 4.021) 4.739 15.915 ( -1.186 1.186 -1.272) 2.105 16.154 ( -4.166 4.166 -5.475) 8.043 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 1.714 -1.714 -3.188) 4.005 1.117 ( -1.835 1.835 -1.155) 2.841 1.128 ( -0.391 0.391 1.266) 1.381 1.157 ( 1.767 -1.767 -0.735) 2.605 1.484 ( 3.745 -3.745 2.042) 5.676 1.555 ( 2.715 -2.715 1.944) 4.304 1.948 ( 8.722 -8.722 -5.270) 13.414 2.086 ( 3.801 -3.801 0.819) 5.437 2.125 ( 5.306 -5.306 -2.310) 7.851 2.267 ( 9.610 -9.610 -6.135) 14.911 2.637 ( 3.361 -3.361 0.162) 4.756 3.238 ( -2.320 2.320 -2.508) 4.130 4.919 ( 0.306 -0.306 -0.507) 0.667 5.131 ( 11.141 -11.141 5.676) 16.748 5.359 ( 2.908 -2.908 -5.687) 7.018 5.963 ( 0.440 -0.440 1.800) 1.905 6.039 ( 0.307 -0.307 -0.320) 0.540 6.111 ( 1.796 -1.796 -0.662) 2.625 6.176 ( -0.774 0.774 -0.059) 1.096 6.211 ( -0.477 0.477 -0.101) 0.682 6.515 ( -7.134 7.134 -2.658) 10.434 7.104 ( 0.596 -0.596 -0.266) 0.883 7.665 ( 3.467 -3.467 7.184) 8.698 7.743 ( 2.460 -2.460 -0.133) 3.482 14.968 ( -0.052 0.052 -0.083) 0.111 15.001 ( 1.385 -1.385 0.469) 2.014 15.387 ( -0.478 0.478 0.103) 0.684 15.483 ( 1.540 -1.540 2.238) 3.123 15.938 ( -1.543 1.543 -0.426) 2.224 16.217 ( -4.851 4.851 -2.310) 7.238 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 4.021 -4.021 -0.000) 5.687 1.049 ( 4.932 -4.932 -0.000) 6.975 1.149 ( -1.505 1.505 0.000) 2.128 1.188 ( -1.861 1.861 0.000) 2.632 1.402 ( 3.844 -3.844 -0.000) 5.436 1.478 ( 5.406 -5.406 -0.000) 7.645 1.692 ( 8.646 -8.646 -0.000) 12.228 1.897 ( 9.490 -9.490 -0.000) 13.421 1.993 ( 7.072 -7.072 -0.000) 10.001 2.003 ( 9.345 -9.345 -0.000) 13.217 2.477 ( 9.753 -9.753 -0.000) 13.793 3.205 ( 3.600 -3.600 -0.000) 5.091 4.865 ( 3.980 -3.980 -0.000) 5.628 4.886 ( 10.839 -10.839 -0.000) 15.329 5.212 ( 7.319 -7.319 -0.000) 10.350 5.973 ( -0.266 0.266 0.000) 0.376 6.024 ( 0.717 -0.717 -0.000) 1.015 6.071 ( 1.020 -1.020 -0.000) 1.442 6.174 ( 1.061 -1.061 -0.000) 1.501 6.200 ( 1.172 -1.172 -0.000) 1.657 6.690 ( -8.596 8.596 0.000) 12.157 7.144 ( -3.966 3.966 0.000) 5.609 7.630 ( 3.032 -3.032 -0.000) 4.288 7.700 ( 1.150 -1.150 -0.000) 1.626 14.964 ( 0.335 -0.335 -0.000) 0.474 14.975 ( 1.058 -1.058 -0.000) 1.497 15.405 ( -0.945 0.945 0.000) 1.337 15.470 ( 0.685 -0.685 -0.000) 0.969 15.974 ( -1.616 1.616 0.000) 2.286 16.317 ( -4.488 4.488 0.000) 6.347 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.000 0.000 5.891) 5.891 0.800 ( -0.000 0.000 5.891) 5.891 1.052 ( 0.000 -0.000 -4.883) 4.883 1.319 ( -0.000 0.000 1.124) 1.124 1.319 ( -0.000 0.000 1.124) 1.124 1.434 ( -0.000 0.000 4.534) 4.534 1.742 ( -0.000 0.000 7.196) 7.196 1.742 ( -0.000 0.000 7.196) 7.196 1.762 ( -0.000 0.000 11.896) 11.896 2.212 ( -0.000 0.000 12.944) 12.944 2.212 ( -0.000 0.000 12.944) 12.944 3.690 ( -0.000 0.000 1.693) 1.693 4.553 ( -0.000 0.000 1.714) 1.714 4.553 ( -0.000 0.000 1.714) 1.714 5.830 ( -0.000 0.000 24.375) 24.375 5.911 ( 0.000 -0.000 -1.628) 1.628 5.911 ( 0.000 -0.000 -1.628) 1.628 6.166 ( -0.000 0.000 2.644) 2.644 6.166 ( -0.000 0.000 2.644) 2.644 6.207 ( -0.000 0.000 2.606) 2.606 6.216 ( 0.000 -0.000 -14.151) 14.151 7.572 ( -0.000 0.000 0.489) 0.489 7.572 ( -0.000 0.000 0.489) 0.489 7.967 ( -0.000 0.000 10.539) 10.539 14.928 ( -0.000 0.000 0.119) 0.119 15.169 ( -0.000 0.000 6.754) 6.754 15.424 ( 0.000 -0.000 -1.157) 1.157 15.424 ( 0.000 -0.000 -1.157) 1.157 15.927 ( 0.000 -0.000 -3.791) 3.791 16.179 ( 0.000 -0.000 -8.943) 8.943 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -1.875 1.875 3.497) 4.389 0.889 ( -2.259 2.259 3.095) 4.448 0.998 ( -0.174 0.174 -4.439) 4.446 1.316 ( 0.964 -0.964 1.171) 1.797 1.345 ( -1.230 1.230 0.990) 2.001 1.553 ( -5.547 5.547 3.126) 8.444 1.860 ( 2.361 -2.361 9.189) 9.777 1.918 ( -7.207 7.207 6.701) 12.198 1.950 ( -9.563 9.563 7.178) 15.311 2.345 ( -0.149 0.149 8.627) 8.629 2.348 ( -0.250 0.250 8.827) 8.834 3.543 ( 7.905 -7.905 -7.667) 13.555 4.603 ( -2.748 2.748 0.901) 3.990 4.685 ( -8.490 8.490 0.635) 12.023 5.908 ( -1.127 1.127 -0.827) 1.796 5.913 ( -1.383 1.383 -1.143) 2.266 6.032 ( 4.362 -4.362 17.436) 18.495 6.090 ( -0.178 0.178 -5.999) 6.004 6.175 ( 1.563 -1.563 2.094) 3.046 6.226 ( -2.096 2.096 1.283) 3.230 6.235 ( 0.063 -0.063 1.863) 1.865 7.540 ( 3.164 -3.164 0.586) 4.512 7.582 ( -0.295 0.295 1.482) 1.539 8.057 ( 2.682 -2.682 9.906) 10.608 14.933 ( -0.275 0.275 0.065) 0.394 15.200 ( 3.470 -3.470 5.192) 7.145 15.408 ( 0.259 -0.259 -0.897) 0.968 15.449 ( -2.132 2.132 1.684) 3.453 15.886 ( -0.379 0.379 -3.772) 3.810 16.078 ( -0.528 0.528 -9.183) 9.214 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.399 0.399 -2.006) 2.084 0.961 ( -2.126 2.126 1.542) 3.379 0.977 ( -1.987 1.987 -0.903) 2.952 1.304 ( 1.240 -1.240 0.983) 2.010 1.402 ( -2.327 2.327 1.317) 3.545 1.747 ( -7.982 7.982 1.566) 11.397 1.867 ( 4.696 -4.696 6.279) 9.139 2.197 ( -9.523 9.523 5.073) 14.391 2.284 ( -6.897 6.897 7.650) 12.395 2.420 ( 0.581 -0.581 3.798) 3.886 2.436 ( -4.873 4.873 2.417) 7.303 3.205 ( 9.547 -9.547 -12.405) 18.335 4.695 ( -4.298 4.298 0.131) 6.080 4.909 ( -9.777 9.777 -0.625) 13.841 5.933 ( 0.678 -0.678 1.571) 1.840 5.944 ( -1.936 1.936 0.535) 2.789 6.051 ( 3.696 -3.696 2.701) 5.883 6.063 ( 0.927 -0.927 2.977) 3.252 6.147 ( 2.253 -2.253 1.130) 3.381 6.241 ( 0.792 -0.792 0.632) 1.287 6.279 ( -1.577 1.577 0.117) 2.234 7.442 ( 5.506 -5.506 0.462) 7.800 7.628 ( -1.215 1.215 2.853) 3.330 8.071 ( 4.935 -4.935 7.625) 10.337 14.941 ( -0.435 0.435 -0.032) 0.616 15.154 ( 3.663 -3.663 2.393) 5.706 15.392 ( 0.308 -0.308 -0.472) 0.642 15.537 ( -0.777 0.777 5.722) 5.827 15.860 ( -1.192 1.192 -3.441) 3.831 15.996 ( -1.737 1.737 -8.575) 8.920 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.244 -0.244 -1.915) 1.946 1.020 ( -2.082 2.082 -0.611) 3.007 1.024 ( -2.302 2.302 0.525) 3.297 1.276 ( 1.863 -1.863 0.488) 2.680 1.476 ( -2.432 2.432 1.154) 3.628 1.795 ( 6.019 -6.019 3.397) 9.165 1.942 ( -7.043 7.043 0.425) 9.970 2.299 ( 5.374 -5.374 0.873) 7.651 2.372 ( 2.729 -2.729 2.568) 4.636 2.488 ( -7.753 7.753 0.423) 10.972 2.689 ( -1.071 1.071 4.753) 4.989 2.886 ( -1.906 1.906 -11.679) 11.986 4.800 ( -4.340 4.340 -0.199) 6.141 5.117 ( -8.087 8.087 -0.272) 11.440 5.813 ( 11.869 -11.869 2.684) 16.998 5.995 ( -0.736 0.736 1.376) 1.725 6.032 ( -0.504 0.504 0.906) 1.153 6.100 ( -2.893 2.893 -0.827) 4.174 6.114 ( 0.534 -0.534 0.244) 0.794 6.212 ( 1.708 -1.708 -0.380) 2.445 6.314 ( -1.962 1.962 -0.821) 2.893 7.302 ( 6.262 -6.262 0.155) 8.857 7.691 ( -1.153 1.153 2.397) 2.899 8.005 ( 6.407 -6.407 4.035) 9.919 14.952 ( -0.483 0.483 -0.066) 0.686 15.096 ( 2.812 -2.812 0.898) 4.077 15.383 ( 0.190 -0.190 -0.119) 0.294 15.586 ( 2.219 -2.219 4.509) 5.493 15.867 ( -1.838 1.838 -1.524) 3.013 15.980 ( -4.399 4.399 -5.403) 8.240 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.932 -0.932 -0.000) 1.318 1.064 ( -2.007 2.007 0.000) 2.838 1.083 ( -2.406 2.406 0.000) 3.402 1.225 ( 2.701 -2.701 -0.000) 3.819 1.527 ( -0.842 0.842 0.000) 1.190 1.673 ( 5.745 -5.745 -0.000) 8.124 2.072 ( -3.520 3.520 0.000) 4.978 2.129 ( 8.528 -8.528 -0.000) 12.060 2.270 ( 6.012 -6.012 -0.000) 8.502 2.477 ( 10.781 -10.781 -0.000) 15.246 2.637 ( -3.462 3.462 0.000) 4.896 3.080 ( -9.514 9.514 0.000) 13.454 4.885 ( -2.759 2.759 0.000) 3.901 5.272 ( -4.536 4.536 0.000) 6.414 5.505 ( 14.264 -14.264 -0.000) 20.172 5.994 ( 1.074 -1.074 -0.000) 1.519 6.045 ( 0.032 -0.032 -0.000) 0.045 6.141 ( -1.867 1.867 0.000) 2.641 6.159 ( 2.291 -2.291 -0.000) 3.241 6.171 ( -2.888 2.888 0.000) 4.084 6.370 ( -3.799 3.799 0.000) 5.373 7.169 ( 4.670 -4.670 -0.000) 6.604 7.725 ( -0.329 0.329 0.000) 0.466 7.872 ( 6.623 -6.623 -0.000) 9.367 14.962 ( -0.371 0.371 0.000) 0.524 15.044 ( 2.014 -2.014 -0.000) 2.849 15.381 ( -0.077 0.077 0.000) 0.109 15.549 ( 2.596 -2.596 -0.000) 3.671 15.899 ( -1.510 1.510 0.000) 2.136 16.074 ( -5.634 5.634 0.000) 7.968 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.000 0.000 2.801) 2.801 0.901 ( -0.000 0.000 2.801) 2.801 0.949 ( 0.000 -0.000 -3.476) 3.476 1.336 ( -0.000 0.000 0.314) 0.314 1.336 ( -0.000 0.000 0.314) 0.314 1.521 ( -0.000 0.000 2.642) 2.642 1.905 ( -0.000 0.000 5.814) 5.814 1.905 ( -0.000 0.000 5.814) 5.814 1.990 ( -0.000 0.000 7.376) 7.376 2.436 ( -0.000 0.000 5.846) 5.846 2.436 ( -0.000 0.000 5.846) 5.846 3.530 ( 0.000 -0.000 -11.706) 11.706 4.580 ( -0.000 0.000 0.656) 0.656 4.580 ( -0.000 0.000 0.656) 0.656 5.883 ( 0.000 -0.000 -0.731) 0.731 5.883 ( 0.000 -0.000 -0.731) 0.731 6.030 ( 0.000 -0.000 -2.763) 2.763 6.217 ( -0.000 0.000 1.539) 1.539 6.217 ( -0.000 0.000 1.539) 1.539 6.258 ( -0.000 0.000 1.593) 1.593 6.295 ( -0.000 0.000 14.020) 14.020 7.585 ( -0.000 0.000 0.519) 0.519 7.585 ( -0.000 0.000 0.519) 0.519 8.197 ( -0.000 0.000 7.832) 7.832 14.930 ( -0.000 0.000 0.073) 0.073 15.344 ( -0.000 0.000 7.579) 7.579 15.401 ( 0.000 -0.000 -0.705) 0.705 15.401 ( 0.000 -0.000 -0.705) 0.705 15.834 ( 0.000 -0.000 -4.020) 4.020 15.972 ( 0.000 -0.000 -7.709) 7.709 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.037 0.037 -1.711) 1.712 0.939 ( -1.080 1.080 1.184) 1.932 0.940 ( -1.091 1.091 0.822) 1.748 1.333 ( 0.501 -0.501 0.326) 0.780 1.360 ( -1.756 1.756 0.290) 2.500 1.604 ( -4.930 4.930 1.148) 7.065 2.020 ( 2.297 -2.297 3.990) 5.145 2.044 ( -6.694 6.694 3.164) 9.982 2.092 ( -9.547 9.547 3.769) 14.017 2.469 ( 1.401 -1.401 2.155) 2.927 2.478 ( 0.679 -0.679 2.411) 2.595 3.301 ( 7.908 -7.908 -8.272) 13.911 4.616 ( -2.467 2.467 0.234) 3.497 4.685 ( -7.593 7.593 -0.224) 10.740 5.898 ( -1.712 1.712 -0.171) 2.427 5.899 ( -1.814 1.814 -0.074) 2.566 6.018 ( -0.508 0.508 -0.749) 1.037 6.210 ( 1.728 -1.728 0.771) 2.562 6.232 ( 0.290 -0.290 1.089) 1.163 6.266 ( 0.545 -0.545 0.682) 1.029 6.353 ( 5.162 -5.162 6.128) 9.531 7.552 ( 3.180 -3.180 0.296) 4.507 7.611 ( -1.584 1.584 0.724) 2.355 8.237 ( 2.759 -2.759 4.310) 5.814 14.934 ( -0.218 0.218 0.020) 0.309 15.280 ( 4.994 -4.994 1.410) 7.202 15.393 ( 0.139 -0.139 -0.333) 0.387 15.544 ( -4.986 4.986 5.620) 9.017 15.782 ( 0.076 -0.076 -5.406) 5.407 15.900 ( -0.128 0.128 -4.114) 4.118 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.009 -0.009 -0.000) 0.013 0.975 ( -1.572 1.572 0.000) 2.223 0.979 ( -1.774 1.774 0.000) 2.509 1.316 ( 1.193 -1.193 -0.000) 1.687 1.418 ( -2.762 2.762 0.000) 3.907 1.765 ( -7.630 7.630 0.000) 10.790 1.951 ( 5.078 -5.078 -0.000) 7.182 2.265 ( -9.758 9.758 0.000) 13.799 2.418 ( 3.690 -3.690 -0.000) 5.218 2.427 ( -15.307 15.307 0.000) 21.648 2.458 ( 2.102 -2.102 -0.000) 2.972 3.016 ( 11.198 -11.198 -0.000) 15.836 4.696 ( -4.071 4.071 0.000) 5.757 4.895 ( -9.739 9.739 0.000) 13.773 5.952 ( -2.689 2.689 0.000) 3.803 5.954 ( -1.843 1.843 0.000) 2.606 6.027 ( -0.590 0.590 0.000) 0.835 6.161 ( 5.979 -5.979 -0.000) 8.456 6.161 ( 4.532 -4.532 -0.000) 6.410 6.248 ( 1.283 -1.283 -0.000) 1.815 6.287 ( 0.357 -0.357 -0.000) 0.505 7.448 ( 5.562 -5.562 -0.000) 7.866 7.663 ( -2.083 2.083 0.000) 2.945 8.169 ( 5.069 -5.069 -0.000) 7.169 14.941 ( -0.390 0.390 0.000) 0.551 15.182 ( 3.953 -3.953 -0.000) 5.591 15.387 ( 0.199 -0.199 -0.000) 0.281 15.686 ( 2.698 -2.698 -0.000) 3.816 15.743 ( -6.275 6.275 0.000) 8.875 15.888 ( -0.902 0.902 0.000) 1.275 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 0.000 0.000) 0.000 0.934 ( -0.000 0.000 0.000) 0.000 0.934 ( -0.000 0.000 0.000) 0.000 1.338 ( -0.000 0.000 0.000) 0.000 1.338 ( -0.000 0.000 0.000) 0.000 1.553 ( -0.000 0.000 0.000) 0.000 1.980 ( -0.000 0.000 0.000) 0.000 1.980 ( -0.000 0.000 0.000) 0.000 2.087 ( -0.000 0.000 0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 4.588 ( -0.000 0.000 0.000) 0.000 4.588 ( -0.000 0.000 0.000) 0.000 5.875 ( -0.000 0.000 0.000) 0.000 5.875 ( -0.000 0.000 0.000) 0.000 6.009 ( -0.000 0.000 0.000) 0.000 6.236 ( -0.000 0.000 0.000) 0.000 6.236 ( -0.000 0.000 0.000) 0.000 6.278 ( -0.000 0.000 0.000) 0.000 6.464 ( -0.000 0.000 0.000) 0.000 7.592 ( -0.000 0.000 0.000) 0.000 7.592 ( -0.000 0.000 0.000) 0.000 8.296 ( -0.000 0.000 0.000) 0.000 14.931 ( -0.000 0.000 0.000) 0.000 15.392 ( -0.000 0.000 0.000) 0.000 15.392 ( -0.000 0.000 0.000) 0.000 15.466 ( -0.000 0.000 0.000) 0.000 15.757 ( -0.000 0.000 0.000) 0.000 15.876 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -0.000 4.561 7.774) 9.013 0.840 ( -0.000 12.392 3.864) 12.981 1.159 ( 0.000 -0.275 -3.676) 3.686 1.243 ( 0.000 -1.923 0.737) 2.059 1.322 ( -0.000 2.673 2.360) 3.566 1.400 ( -0.000 1.094 15.922) 15.960 1.469 ( -0.000 9.347 4.411) 10.336 1.663 ( -0.000 7.292 7.952) 10.790 1.803 ( -0.000 9.817 12.040) 15.535 1.887 ( -0.000 2.540 14.922) 15.136 2.065 ( -0.000 19.444 6.014) 20.353 3.271 ( -0.000 -8.584 16.643) 18.726 4.634 ( -0.000 10.486 0.502) 10.498 4.642 ( -0.000 9.582 5.610) 11.104 5.184 ( -0.000 -1.292 24.162) 24.197 5.975 ( 0.000 0.608 -1.396) 1.523 5.977 ( -0.000 1.899 -1.490) 2.414 6.088 ( -0.000 -1.100 2.520) 2.750 6.125 ( -0.000 2.239 1.933) 2.958 6.166 ( -0.000 1.516 2.145) 2.626 6.700 ( 0.000 3.187 -20.204) 20.454 7.406 ( 0.000 -12.354 2.027) 12.519 7.580 ( -0.000 1.271 0.822) 1.514 7.716 ( -0.000 -1.755 5.528) 5.800 14.935 ( -0.000 0.862 0.028) 0.863 15.002 ( -0.000 -1.912 3.814) 4.267 15.434 ( 0.000 -1.266 -0.809) 1.503 15.457 ( 0.000 0.381 -0.671) 0.771 16.000 ( 0.000 -0.578 -2.378) 2.447 16.375 ( 0.000 -0.579 -6.632) 6.658 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -4.839 2.321 3.832) 6.595 0.996 ( -0.030 8.618 1.674) 8.779 1.115 ( -0.585 0.321 -4.423) 4.473 1.225 ( -0.582 -3.195 0.852) 3.357 1.382 ( 1.796 4.229 2.862) 5.413 1.549 ( 1.273 -1.289 10.407) 10.563 1.688 ( -6.236 11.467 4.039) 13.663 1.915 ( -7.757 8.471 8.836) 14.491 2.029 ( -0.906 5.146 9.286) 10.655 2.120 ( -4.262 3.340 12.964) 14.050 2.367 ( -1.920 18.576 3.704) 19.039 3.317 ( 0.762 -6.688 7.393) 9.998 4.742 ( 0.024 10.139 -1.311) 10.223 4.880 ( -3.194 10.824 7.083) 13.324 5.415 ( -0.892 -4.797 18.923) 19.542 5.958 ( 1.332 0.545 -0.617) 1.566 6.003 ( -2.221 1.933 -1.123) 3.151 6.100 ( 1.203 -0.222 2.746) 3.006 6.168 ( -0.740 0.900 -0.207) 1.183 6.204 ( -0.220 0.964 1.364) 1.685 6.528 ( -2.326 4.287 -17.503) 18.170 7.286 ( -0.543 -13.040 3.239) 13.447 7.586 ( 6.420 2.900 3.293) 7.776 7.755 ( 0.827 -2.604 5.959) 6.556 14.947 ( -0.153 1.089 -0.060) 1.102 15.016 ( 0.655 -2.099 3.418) 4.064 15.412 ( 0.264 -1.247 -0.081) 1.277 15.453 ( 1.372 0.945 0.132) 1.671 15.964 ( -0.134 -0.588 -2.500) 2.572 16.288 ( -1.234 -1.190 -7.185) 7.387 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -5.024 0.528 1.331) 5.224 1.059 ( 0.365 1.855 -3.724) 4.176 1.105 ( -0.480 5.051 -0.837) 5.142 1.202 ( -1.121 -4.116 0.867) 4.353 1.449 ( 2.764 4.938 3.678) 6.749 1.588 ( 3.017 -3.616 6.095) 7.703 1.935 ( -5.268 10.956 2.231) 12.359 2.129 ( -0.266 -0.885 5.582) 5.658 2.196 ( -3.421 3.360 8.024) 9.348 2.376 ( -8.786 7.055 7.499) 13.535 2.595 ( -1.960 8.265 2.136) 8.758 3.273 ( -2.444 -3.553 -5.461) 6.958 4.828 ( -2.865 6.183 -3.803) 7.804 5.108 ( 2.100 8.953 9.305) 13.082 5.521 ( -0.192 -6.773 9.645) 11.787 5.944 ( 2.072 0.089 1.208) 2.400 6.036 ( -2.577 0.771 -1.145) 2.923 6.125 ( 0.886 1.131 1.407) 2.011 6.153 ( -0.400 0.613 -2.645) 2.745 6.219 ( 0.242 -0.378 0.269) 0.523 6.454 ( -4.928 3.326 -10.526) 12.089 7.200 ( -0.333 -8.657 3.344) 9.286 7.587 ( 9.838 3.258 7.141) 12.585 7.772 ( 2.083 -2.381 4.919) 5.848 14.960 ( -0.171 0.868 -0.139) 0.896 15.020 ( 0.999 -1.457 2.441) 3.013 15.398 ( 0.675 -0.825 0.661) 1.254 15.451 ( 2.333 0.834 1.458) 2.874 15.934 ( -0.679 -0.367 -2.131) 2.266 16.216 ( -3.214 -0.983 -6.853) 7.633 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -2.342 0.000 -2.342) 3.312 1.028 ( -2.275 0.000 -2.275) 3.217 1.146 ( -0.027 -0.000 -0.027) 0.038 1.181 ( -0.300 0.000 -0.300) 0.425 1.497 ( 3.584 0.000 3.584) 5.068 1.569 ( 4.180 -0.000 4.180) 5.911 2.087 ( 0.089 0.000 0.089) 0.126 2.115 ( -0.370 -0.000 -0.370) 0.523 2.284 ( 4.220 -0.000 4.220) 5.968 2.603 ( -0.722 0.000 -0.722) 1.021 2.611 ( -0.262 -0.000 -0.262) 0.371 3.217 ( -9.325 0.000 -9.325) 13.188 4.859 ( -4.329 0.000 -4.329) 6.123 5.217 ( 8.596 -0.000 8.596) 12.157 5.525 ( 1.837 0.000 1.837) 2.597 5.940 ( 2.359 0.000 2.359) 3.336 6.052 ( -2.470 -0.000 -2.470) 3.493 6.110 ( -0.860 0.000 -0.860) 1.217 6.175 ( -0.130 -0.000 -0.130) 0.183 6.203 ( 0.530 0.000 0.530) 0.749 6.446 ( -6.857 0.000 -6.857) 9.697 7.170 ( 1.556 0.000 1.556) 2.200 7.593 ( 10.042 0.000 10.042) 14.201 7.773 ( 3.339 -0.000 3.339) 4.722 14.966 ( -0.161 0.000 -0.161) 0.228 15.019 ( 1.526 -0.000 1.526) 2.158 15.393 ( 0.909 0.000 0.909) 1.285 15.451 ( 2.416 0.000 2.416) 3.416 15.923 ( -1.429 0.000 -1.429) 2.021 16.187 ( -5.404 0.000 -5.404) 7.643 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.000 1.675 4.624) 4.918 0.917 ( -0.000 7.816 2.675) 8.261 1.054 ( 0.000 0.176 -4.775) 4.779 1.270 ( 0.000 -2.959 1.172) 3.182 1.371 ( -0.000 4.139 1.953) 4.576 1.566 ( -0.000 9.511 3.651) 10.188 1.718 ( -0.000 -3.288 10.874) 11.361 1.850 ( -0.000 8.535 8.171) 11.816 2.015 ( -0.000 15.679 6.782) 17.083 2.235 ( -0.000 1.794 12.914) 13.038 2.250 ( -0.000 5.844 8.338) 10.182 3.503 ( 0.000 -11.963 0.784) 11.989 4.624 ( -0.000 5.670 -1.171) 5.790 4.767 ( -0.000 14.511 4.290) 15.132 5.741 ( -0.000 -7.331 21.232) 22.461 5.939 ( -0.000 2.240 -1.390) 2.636 5.944 ( -0.000 2.065 -1.190) 2.383 6.146 ( 0.000 -0.383 -2.077) 2.112 6.158 ( -0.000 -0.695 3.121) 3.198 6.211 ( -0.000 0.395 1.335) 1.392 6.283 ( 0.000 4.465 -10.040) 10.989 7.448 ( 0.000 -9.834 1.349) 9.926 7.611 ( -0.000 3.236 1.734) 3.671 7.909 ( -0.000 -4.390 9.971) 10.895 14.936 ( -0.000 0.680 0.052) 0.682 15.108 ( -0.000 -3.960 4.788) 6.214 15.429 ( -0.000 -0.159 0.761) 0.778 15.441 ( -0.000 1.420 -0.631) 1.554 15.930 ( 0.000 0.114 -3.386) 3.388 16.187 ( 0.000 0.266 -8.957) 8.961 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -2.879 0.503 2.175) 3.643 1.001 ( 0.330 1.263 -3.589) 3.819 1.025 ( -0.464 5.744 -0.256) 5.769 1.248 ( -1.022 -3.838 0.868) 4.065 1.446 ( 1.887 6.129 2.464) 6.870 1.759 ( 1.226 -3.645 6.687) 7.714 1.762 ( -4.083 9.277 3.053) 10.586 2.120 ( -7.951 10.472 8.301) 15.549 2.210 ( -0.842 0.182 6.144) 6.204 2.386 ( 0.711 2.630 8.337) 8.771 2.444 ( -3.461 13.496 2.880) 14.227 3.287 ( 3.075 -11.407 -9.337) 15.058 4.678 ( -4.120 3.862 -3.291) 6.536 5.021 ( -1.140 17.119 3.864) 17.587 5.810 ( 2.614 -12.486 13.005) 18.217 5.955 ( 0.153 2.375 0.265) 2.395 5.976 ( -2.035 1.921 -0.742) 2.895 6.097 ( -0.541 0.402 -4.342) 4.394 6.166 ( 3.139 0.388 2.502) 4.033 6.229 ( -0.079 -0.213 0.789) 0.822 6.287 ( -2.514 3.092 -2.800) 4.870 7.344 ( -0.219 -10.553 1.559) 10.670 7.671 ( 3.752 5.689 3.517) 7.668 7.946 ( 2.340 -6.124 9.035) 11.163 14.946 ( -0.142 0.889 -0.043) 0.901 15.097 ( 0.955 -4.100 2.896) 5.110 15.427 ( 2.489 1.050 0.840) 2.829 15.476 ( -0.979 0.493 2.779) 2.987 15.897 ( -0.499 0.391 -2.944) 3.012 16.091 ( -1.888 0.154 -9.113) 9.308 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -1.289 -0.099 -1.527) 2.001 0.975 ( -2.441 0.153 -1.416) 2.826 1.091 ( 0.349 5.614 -0.585) 5.655 1.221 ( -1.355 -4.778 0.617) 5.004 1.526 ( 2.874 6.594 2.569) 7.638 1.722 ( 3.608 -6.859 4.907) 9.173 1.969 ( -4.398 10.211 0.808) 11.148 2.200 ( -0.098 -8.554 1.012) 8.614 2.380 ( 1.196 3.618 6.444) 7.486 2.503 ( -3.451 7.790 2.726) 8.946 2.642 ( -2.346 2.143 2.280) 3.911 3.010 ( -1.733 -3.837 -13.760) 14.390 4.732 ( -7.703 0.238 -3.597) 8.505 5.261 ( 2.689 16.851 3.383) 17.396 5.704 ( 5.149 -15.202 5.299) 16.902 5.989 ( 1.057 1.201 2.163) 2.691 6.006 ( -2.045 0.379 -0.325) 2.105 6.075 ( -1.635 -0.167 -2.080) 2.651 6.173 ( 2.047 2.527 1.292) 3.500 6.220 ( 1.072 -0.717 -0.153) 1.299 6.318 ( -3.296 1.543 -2.502) 4.416 7.247 ( 1.072 -7.111 0.891) 7.246 7.736 ( 5.668 6.372 4.528) 9.656 7.922 ( 4.139 -7.004 6.515) 10.423 14.957 ( -0.130 0.788 -0.099) 0.805 15.068 ( 1.131 -2.664 1.418) 3.222 15.419 ( 3.176 1.720 0.764) 3.692 15.519 ( 0.660 -1.551 4.402) 4.714 15.885 ( -1.203 0.642 -1.839) 2.290 16.036 ( -5.083 1.178 -7.694) 9.297 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 1.029 -0.361 -2.251) 2.501 1.013 ( -4.458 -0.430 -0.170) 4.482 1.140 ( 0.514 4.471 -0.306) 4.510 1.177 ( -0.709 -5.358 -0.005) 5.405 1.572 ( 4.074 1.258 2.106) 4.755 1.651 ( 4.229 -2.376 2.323) 5.378 2.053 ( 1.582 -12.429 -2.269) 12.733 2.107 ( -0.754 6.336 -0.044) 6.381 2.328 ( 9.712 -4.265 -0.792) 10.637 2.497 ( 8.207 -8.812 -2.920) 12.391 2.633 ( -1.647 1.272 0.059) 2.082 3.069 ( -12.098 7.397 -2.385) 14.379 4.776 ( -8.826 -3.872 -2.153) 9.876 5.389 ( 9.412 -1.453 6.069) 11.293 5.505 ( 6.283 0.308 -3.414) 7.157 5.992 ( 1.948 -0.772 1.435) 2.539 6.022 ( -1.256 -1.527 0.202) 1.987 6.095 ( -4.296 0.388 -0.673) 4.366 6.176 ( 2.564 -0.487 0.262) 2.623 6.211 ( 0.500 2.106 -0.009) 2.165 6.345 ( -4.931 -0.355 -1.974) 5.324 7.183 ( 2.989 0.134 0.023) 2.992 7.781 ( 6.637 3.776 4.382) 8.804 7.844 ( 4.826 -5.125 2.128) 7.355 14.963 ( -0.108 0.019 -0.063) 0.127 15.045 ( 1.617 -0.396 0.567) 1.759 15.411 ( 2.883 1.819 0.462) 3.440 15.520 ( 1.448 -2.897 2.532) 4.111 15.896 ( -1.848 0.605 -0.695) 2.065 16.067 ( -7.532 2.439 -3.664) 8.724 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 2.486 -1.399 -0.000) 2.852 1.061 ( -4.638 -0.393 0.000) 4.655 1.102 ( 0.406 -7.113 -0.000) 7.124 1.186 ( 0.589 4.199 0.000) 4.240 1.495 ( 3.888 -5.589 -0.000) 6.809 1.627 ( 6.469 3.506 0.000) 7.358 1.844 ( 3.920 -13.140 -0.000) 13.712 2.096 ( 9.235 -10.707 -0.000) 14.139 2.131 ( 4.387 1.032 -0.000) 4.506 2.294 ( 12.157 -3.741 -0.000) 12.720 2.569 ( 1.001 -11.573 -0.000) 11.616 3.253 ( -3.641 7.973 0.000) 8.765 4.791 ( -6.875 -7.455 -0.000) 10.141 5.137 ( 9.544 -16.110 -0.000) 18.725 5.505 ( 13.514 11.765 0.000) 17.918 5.976 ( 0.599 -0.681 -0.000) 0.907 6.005 ( -1.108 -2.953 -0.000) 3.154 6.140 ( 3.554 0.520 -0.000) 3.591 6.148 ( -3.784 -0.085 0.000) 3.785 6.220 ( 0.625 0.209 -0.000) 0.659 6.395 ( -10.166 -3.303 0.000) 10.689 7.193 ( 3.789 8.441 0.000) 9.252 7.720 ( 4.340 -5.821 -0.000) 7.261 7.794 ( 6.745 4.641 0.000) 8.187 14.958 ( -0.138 -0.970 -0.000) 0.980 15.032 ( 2.646 1.729 0.000) 3.161 15.407 ( 1.557 1.487 0.000) 2.153 15.487 ( 0.779 -2.423 -0.000) 2.545 15.925 ( -2.420 0.642 0.000) 2.504 16.168 ( -7.826 2.246 0.000) 8.142 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.000 0.150 2.148) 2.153 0.952 ( 0.000 0.293 -3.374) 3.387 0.964 ( -0.000 4.727 1.296) 4.901 1.290 ( 0.000 -3.178 0.521) 3.220 1.409 ( -0.000 5.642 1.202) 5.768 1.635 ( -0.000 8.735 2.027) 8.967 1.925 ( -0.000 -5.133 6.691) 8.433 2.031 ( -0.000 9.901 6.462) 11.823 2.163 ( -0.000 16.758 5.493) 17.635 2.392 ( -0.000 -2.460 3.224) 4.055 2.459 ( -0.000 1.795 5.868) 6.136 3.340 ( 0.000 -13.091 -11.307) 17.298 4.591 ( 0.000 0.971 -1.280) 1.606 4.825 ( -0.000 17.583 0.921) 17.607 5.914 ( -0.000 2.447 -0.599) 2.519 5.926 ( -0.000 3.275 -0.013) 3.275 6.042 ( 0.000 0.910 -2.564) 2.720 6.115 ( 0.000 -10.487 8.478) 13.485 6.223 ( -0.000 0.499 0.593) 0.775 6.245 ( -0.000 -1.730 5.228) 5.507 6.254 ( -0.000 -0.209 0.873) 0.897 7.471 ( 0.000 -8.818 0.693) 8.845 7.654 ( -0.000 5.411 1.662) 5.661 8.133 ( -0.000 -5.144 7.759) 9.309 14.937 ( -0.000 0.559 0.014) 0.560 15.200 ( 0.000 -6.598 2.502) 7.057 15.429 ( -0.000 2.290 -0.369) 2.320 15.496 ( -0.000 2.538 5.295) 5.872 15.844 ( 0.000 0.872 -4.213) 4.302 15.973 ( 0.000 0.019 -8.182) 8.182 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.140 0.054 -1.213) 1.222 0.939 ( -1.831 -0.031 0.045) 1.832 1.028 ( 0.117 4.871 0.051) 4.873 1.262 ( -1.466 -4.110 0.312) 4.375 1.490 ( 1.974 7.518 1.034) 7.842 1.797 ( -4.350 10.547 0.731) 11.432 1.898 ( 2.326 -7.231 3.692) 8.445 2.276 ( -6.280 12.304 3.981) 14.376 2.315 ( -0.782 -7.389 2.211) 7.753 2.483 ( -4.709 14.251 1.694) 15.104 2.514 ( 2.053 3.021 1.720) 4.037 3.019 ( 5.127 -13.954 -9.014) 17.385 4.615 ( -6.488 -0.712 -1.578) 6.715 5.064 ( 0.275 20.502 0.471) 20.510 5.947 ( -0.474 1.403 0.359) 1.524 5.978 ( 0.300 2.482 1.413) 2.871 6.026 ( 1.013 -11.006 2.724) 11.383 6.038 ( -0.851 -1.189 -0.670) 1.609 6.209 ( 3.648 -0.013 0.856) 3.747 6.244 ( 0.845 -1.146 0.349) 1.466 6.271 ( -1.322 -0.584 0.451) 1.514 7.366 ( 0.049 -9.885 0.413) 9.894 7.735 ( 2.690 7.376 1.592) 8.011 8.117 ( 2.583 -6.996 4.208) 8.563 14.945 ( -0.108 0.798 -0.034) 0.806 15.140 ( 0.747 -5.334 0.819) 5.448 15.436 ( 3.436 3.135 0.118) 4.653 15.603 ( -0.965 -1.019 7.165) 7.301 15.810 ( -2.205 2.752 -5.922) 6.892 15.902 ( -1.529 -0.124 -4.410) 4.669 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.498 -0.012 -0.000) 0.498 0.970 ( -3.460 -0.351 0.000) 3.478 1.083 ( 0.264 5.008 0.000) 5.015 1.228 ( -1.502 -5.054 -0.000) 5.273 1.558 ( 2.945 7.470 0.000) 8.029 1.791 ( 3.776 -7.824 -0.000) 8.687 1.978 ( -4.147 9.739 0.000) 10.586 2.201 ( 0.299 -11.932 -0.000) 11.936 2.465 ( 7.701 -0.327 -0.000) 7.708 2.520 ( -5.341 10.536 0.000) 11.813 2.710 ( 7.884 -13.424 -0.000) 15.568 2.784 ( -12.754 11.573 0.000) 17.221 4.685 ( -9.788 -2.408 0.000) 10.080 5.293 ( 2.911 20.123 0.000) 20.332 5.766 ( 7.158 -17.865 -0.000) 19.245 6.018 ( -1.090 2.311 0.000) 2.555 6.032 ( -0.672 -0.662 -0.000) 0.943 6.034 ( -2.067 -0.494 0.000) 2.125 6.187 ( 2.505 3.056 0.000) 3.951 6.216 ( 1.996 -0.963 -0.000) 2.216 6.293 ( -2.616 0.146 0.000) 2.621 7.256 ( 1.461 -7.053 -0.000) 7.203 7.791 ( 4.680 7.310 0.000) 8.680 8.009 ( 4.510 -7.916 -0.000) 9.111 14.956 ( -0.101 0.788 0.000) 0.794 15.084 ( 0.958 -3.129 -0.000) 3.272 15.428 ( 4.073 2.921 0.000) 5.012 15.602 ( 1.702 -4.135 -0.000) 4.471 15.856 ( -2.480 2.417 0.000) 3.463 15.921 ( -6.168 2.081 0.000) 6.509 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 0.167 0.000) 0.167 0.932 ( 0.000 -0.181 0.000) 0.181 0.979 ( -0.000 3.589 0.000) 3.589 1.296 ( 0.000 -3.131 0.000) 3.131 1.424 ( -0.000 6.411 0.000) 6.411 1.659 ( -0.000 8.305 0.000) 8.305 2.013 ( 0.000 -5.514 0.000) 5.514 2.116 ( -0.000 10.645 0.000) 10.645 2.239 ( -0.000 18.032 0.000) 18.032 2.420 ( 0.000 -6.659 0.000) 6.659 2.524 ( -0.000 1.725 0.000) 1.725 3.167 ( 0.000 -13.225 0.000) 13.225 4.575 ( 0.000 -0.950 0.000) 0.950 4.833 ( -0.000 18.120 0.000) 18.120 5.907 ( -0.000 2.541 0.000) 2.541 5.932 ( -0.000 4.451 0.000) 4.451 6.018 ( -0.000 0.595 0.000) 0.595 6.187 ( 0.000 -6.317 0.000) 6.317 6.231 ( 0.000 -0.236 0.000) 0.236 6.264 ( 0.000 -1.017 0.000) 1.017 6.338 ( 0.000 -7.595 0.000) 7.595 7.480 ( 0.000 -8.670 0.000) 8.670 7.676 ( -0.000 6.406 0.000) 6.406 8.231 ( 0.000 -5.239 0.000) 5.239 14.937 ( -0.000 0.500 0.000) 0.500 15.227 ( 0.000 -7.331 0.000) 7.331 15.424 ( -0.000 2.630 0.000) 2.630 15.634 ( -0.000 7.576 -0.000) 7.576 15.719 ( 0.000 -3.093 0.000) 3.093 15.876 ( 0.000 -0.068 -0.000) 0.068 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -0.000 0.055 1.196) 1.197 0.961 ( 0.000 0.384 -3.361) 3.382 1.096 ( 0.000 5.923 -0.604) 5.954 1.198 ( 0.000 -4.512 0.400) 4.530 1.576 ( -0.000 7.751 2.707) 8.210 1.766 ( -0.000 -7.485 5.081) 9.047 1.899 ( -0.000 12.821 1.203) 12.878 2.196 ( 0.000 -7.972 1.152) 8.055 2.316 ( -0.000 12.599 8.383) 15.133 2.510 ( 0.000 2.750 5.485) 6.135 2.588 ( 0.000 8.495 1.135) 8.570 3.022 ( -0.000 -12.123 -13.238) 17.950 4.628 ( 0.000 2.120 -5.841) 6.214 5.296 ( 0.000 20.863 3.653) 21.180 5.760 ( -0.000 -18.269 7.354) 19.693 5.985 ( -0.000 2.955 -0.572) 3.010 6.000 ( 0.000 2.312 1.323) 2.664 6.056 ( -0.000 -0.365 -2.152) 2.183 6.216 ( -0.000 -0.832 2.615) 2.744 6.231 ( -0.000 -0.400 0.299) 0.499 6.271 ( -0.000 1.882 -2.288) 2.962 7.252 ( 0.000 -6.979 1.246) 7.089 7.817 ( -0.000 7.937 3.397) 8.633 7.974 ( -0.000 -7.749 7.015) 10.453 14.956 ( 0.000 0.896 -0.068) 0.899 15.080 ( 0.000 -3.036 1.220) 3.271 15.495 ( 0.000 -2.113 5.864) 6.234 15.504 ( 0.000 3.884 0.533) 3.921 15.868 ( 0.000 0.738 -2.411) 2.521 15.964 ( 0.000 -1.055 -8.756) 8.819 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.502 0.000 -0.502) 0.710 0.939 ( -1.096 0.000 -1.096) 1.550 1.147 ( -0.055 -0.000 -0.055) 0.078 1.154 ( -0.576 0.000 -0.576) 0.814 1.660 ( 2.642 0.000 2.642) 3.737 1.729 ( 2.072 -0.000 2.072) 2.930 2.069 ( -0.707 0.000 -0.707) 1.000 2.070 ( -0.877 -0.000 -0.877) 1.241 2.506 ( 3.929 -0.000 3.929) 5.557 2.602 ( 0.863 0.000 0.863) 1.220 2.616 ( 0.295 -0.000 0.295) 0.417 2.796 ( -7.141 0.000 -7.141) 10.099 4.604 ( -4.352 0.000 -4.352) 6.154 5.549 ( 4.091 -0.000 4.091) 5.785 5.589 ( 0.741 0.000 0.741) 1.048 6.004 ( 0.198 0.000 0.198) 0.280 6.027 ( -1.591 -0.000 -1.591) 2.250 6.039 ( 1.284 0.000 1.284) 1.816 6.223 ( 1.256 0.000 1.256) 1.776 6.227 ( 0.529 -0.000 0.529) 0.748 6.272 ( -1.663 0.000 -1.663) 2.351 7.217 ( 0.358 0.000 0.358) 0.506 7.921 ( 3.588 0.000 3.588) 5.074 7.934 ( 2.405 -0.000 2.405) 3.402 14.962 ( -0.027 0.000 -0.027) 0.039 15.067 ( 0.367 -0.000 0.367) 0.519 15.507 ( 3.616 0.000 3.616) 5.114 15.550 ( 1.293 -0.000 1.293) 1.828 15.862 ( -0.838 -0.000 -0.838) 1.186 15.892 ( -5.844 0.000 -5.844) 8.265 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.000 0.191 0.000) 0.191 0.927 ( 0.000 -0.199 0.000) 0.199 1.086 ( -0.000 5.057 0.000) 5.057 1.203 ( 0.000 -4.585 0.000) 4.585 1.610 ( -0.000 8.784 0.000) 8.784 1.838 ( 0.000 -8.626 0.000) 8.626 1.912 ( -0.000 12.291 0.000) 12.291 2.201 ( 0.000 -11.393 0.000) 11.393 2.434 ( -0.000 15.359 0.000) 15.359 2.562 ( -0.000 1.079 0.000) 1.079 2.623 ( -0.000 10.380 0.000) 10.380 2.810 ( 0.000 -16.036 0.000) 16.036 4.554 ( 0.000 -0.606 0.000) 0.606 5.333 ( -0.000 22.604 0.000) 22.604 5.846 ( 0.000 -19.674 0.000) 19.674 5.979 ( -0.000 2.795 0.000) 2.795 6.023 ( 0.000 -0.644 0.000) 0.644 6.037 ( -0.000 2.933 0.000) 2.933 6.239 ( -0.000 0.945 0.000) 0.945 6.241 ( 0.000 -0.595 -0.000) 0.595 6.249 ( 0.000 -1.393 0.000) 1.393 7.264 ( 0.000 -6.900 0.000) 6.900 7.860 ( -0.000 8.662 0.000) 8.662 8.066 ( 0.000 -8.301 0.000) 8.301 14.955 ( -0.000 0.901 0.000) 0.901 15.093 ( 0.000 -3.490 0.000) 3.490 15.510 ( -0.000 4.457 0.000) 4.457 15.623 ( 0.000 -4.741 -0.000) 4.741 15.778 ( -0.000 4.198 0.000) 4.198 15.863 ( 0.000 -1.190 0.000) 1.190 =================== 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 3/30000 10.0 26.278 26.278 26.278 0.000 -0.000 -0.000 3/30000 20.0 5.612 5.612 5.612 0.000 -0.000 -0.000 3/30000 30.0 3.546 3.546 3.546 0.000 -0.000 -0.000 3/30000 40.0 2.842 2.842 2.842 0.000 -0.000 -0.000 3/30000 50.0 2.483 2.483 2.483 0.000 -0.000 -0.000 3/30000 60.0 2.250 2.250 2.250 0.000 -0.000 -0.000 3/30000 70.0 2.072 2.072 2.072 0.000 -0.000 -0.000 3/30000 80.0 1.924 1.924 1.924 0.000 -0.000 -0.000 3/30000 90.0 1.795 1.795 1.795 0.000 -0.000 -0.000 3/30000 100.0 1.680 1.680 1.680 0.000 -0.000 -0.000 3/30000 110.0 1.578 1.578 1.578 0.000 -0.000 -0.000 3/30000 120.0 1.486 1.486 1.486 0.000 -0.000 -0.000 3/30000 130.0 1.404 1.404 1.404 0.000 -0.000 -0.000 3/30000 140.0 1.330 1.330 1.330 0.000 -0.000 -0.000 3/30000 150.0 1.262 1.262 1.262 0.000 -0.000 -0.000 3/30000 160.0 1.201 1.201 1.201 0.000 -0.000 -0.000 3/30000 170.0 1.145 1.145 1.145 0.000 -0.000 -0.000 3/30000 180.0 1.094 1.094 1.094 0.000 -0.000 -0.000 3/30000 190.0 1.047 1.047 1.047 0.000 -0.000 -0.000 3/30000 200.0 1.004 1.004 1.004 0.000 -0.000 -0.000 3/30000 210.0 0.964 0.964 0.964 0.000 -0.000 -0.000 3/30000 220.0 0.927 0.927 0.927 0.000 -0.000 -0.000 3/30000 230.0 0.893 0.893 0.893 0.000 -0.000 -0.000 3/30000 240.0 0.861 0.861 0.861 0.000 -0.000 -0.000 3/30000 250.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/30000 260.0 0.803 0.803 0.803 0.000 -0.000 -0.000 3/30000 270.0 0.777 0.777 0.777 0.000 -0.000 -0.000 3/30000 280.0 0.752 0.752 0.752 0.000 -0.000 -0.000 3/30000 290.0 0.729 0.729 0.729 0.000 -0.000 -0.000 3/30000 300.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/30000 310.0 0.687 0.687 0.687 0.000 -0.000 -0.000 3/30000 320.0 0.668 0.668 0.668 0.000 -0.000 -0.000 3/30000 330.0 0.649 0.649 0.649 0.000 -0.000 -0.000 3/30000 340.0 0.632 0.632 0.632 0.000 -0.000 -0.000 3/30000 350.0 0.615 0.615 0.615 0.000 -0.000 -0.000 3/30000 360.0 0.599 0.599 0.599 0.000 -0.000 -0.000 3/30000 370.0 0.584 0.584 0.584 0.000 -0.000 -0.000 3/30000 380.0 0.570 0.570 0.570 0.000 -0.000 -0.000 3/30000 390.0 0.557 0.557 0.557 0.000 -0.000 -0.000 3/30000 400.0 0.544 0.544 0.544 0.000 -0.000 -0.000 3/30000 410.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/30000 420.0 0.519 0.519 0.519 0.000 -0.000 -0.000 3/30000 430.0 0.508 0.508 0.508 0.000 -0.000 -0.000 3/30000 440.0 0.497 0.497 0.497 0.000 -0.000 -0.000 3/30000 450.0 0.487 0.487 0.487 0.000 -0.000 -0.000 3/30000 460.0 0.477 0.477 0.477 0.000 -0.000 -0.000 3/30000 470.0 0.467 0.467 0.467 0.000 -0.000 -0.000 3/30000 480.0 0.458 0.458 0.458 0.000 -0.000 -0.000 3/30000 490.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/30000 500.0 0.440 0.440 0.440 0.000 -0.000 -0.000 3/30000 510.0 0.432 0.432 0.432 0.000 -0.000 -0.000 3/30000 520.0 0.424 0.424 0.424 0.000 -0.000 -0.000 3/30000 530.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/30000 540.0 0.409 0.409 0.409 0.000 -0.000 -0.000 3/30000 550.0 0.402 0.402 0.402 0.000 -0.000 -0.000 3/30000 560.0 0.395 0.395 0.395 0.000 -0.000 -0.000 3/30000 570.0 0.388 0.388 0.388 0.000 -0.000 -0.000 3/30000 580.0 0.382 0.382 0.382 0.000 -0.000 -0.000 3/30000 590.0 0.376 0.376 0.376 0.000 -0.000 -0.000 3/30000 600.0 0.370 0.370 0.370 0.000 -0.000 -0.000 3/30000 610.0 0.364 0.364 0.364 0.000 -0.000 -0.000 3/30000 620.0 0.358 0.358 0.358 0.000 -0.000 -0.000 3/30000 630.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/30000 640.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/30000 650.0 0.342 0.342 0.342 0.000 -0.000 -0.000 3/30000 660.0 0.337 0.337 0.337 0.000 -0.000 -0.000 3/30000 670.0 0.332 0.332 0.332 0.000 -0.000 -0.000 3/30000 680.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/30000 690.0 0.323 0.323 0.323 0.000 -0.000 -0.000 3/30000 700.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/30000 710.0 0.314 0.314 0.314 0.000 -0.000 -0.000 3/30000 720.0 0.310 0.310 0.310 0.000 -0.000 -0.000 3/30000 730.0 0.305 0.305 0.305 0.000 -0.000 -0.000 3/30000 740.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/30000 750.0 0.297 0.297 0.297 0.000 -0.000 -0.000 3/30000 760.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/30000 770.0 0.290 0.290 0.290 0.000 -0.000 -0.000 3/30000 780.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/30000 790.0 0.283 0.283 0.283 0.000 -0.000 -0.000 3/30000 800.0 0.279 0.279 0.279 0.000 -0.000 -0.000 3/30000 810.0 0.276 0.276 0.276 0.000 -0.000 -0.000 3/30000 820.0 0.272 0.272 0.272 0.000 -0.000 -0.000 3/30000 830.0 0.269 0.269 0.269 0.000 -0.000 -0.000 3/30000 840.0 0.266 0.266 0.266 0.000 -0.000 -0.000 3/30000 850.0 0.263 0.263 0.263 0.000 -0.000 -0.000 3/30000 860.0 0.260 0.260 0.260 0.000 -0.000 -0.000 3/30000 870.0 0.257 0.257 0.257 0.000 -0.000 -0.000 3/30000 880.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/30000 890.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/30000 900.0 0.249 0.249 0.249 0.000 -0.000 -0.000 3/30000 910.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/30000 920.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/30000 930.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/30000 940.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/30000 950.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/30000 960.0 0.233 0.233 0.233 0.000 -0.000 -0.000 3/30000 970.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/30000 980.0 0.229 0.229 0.229 0.000 -0.000 -0.000 3/30000 990.0 0.226 0.226 0.226 0.000 -0.000 -0.000 3/30000 1000.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:24:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|