----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:21:19]------------------------- 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 4.497695504999999 4.497695504999999 b 4.497695504999999 0.000000000000000 4.497695504999999 c 4.497695504999999 4.497695504999999 0.000000000000000 Atomic positions (fractional): *1 F 0.24067162091294 0.75932837908706 0.75932837908706 18.998 2 F 0.75932837908706 0.24067162091294 0.75932837908706 18.998 3 F 0.24067162091294 0.75932837908706 0.24067162091294 18.998 4 F 0.75932837908706 0.75932837908706 0.24067162091294 18.998 5 F 0.75932837908706 0.24067162091294 0.24067162091294 18.998 6 F 0.24067162091294 0.24067162091294 0.75932837908706 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.995391009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.995391009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.995391009999999 Atomic positions (fractional): *1 F 0.75932837908706 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.25932837908706 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.74067162091294 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.75932837908706 18.998 > 4 5 F 0.24067162091294 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.74067162091294 18.998 > 6 7 F 0.75932837908706 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.75932837908706 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.24067162091294 0.50000000000000 18.998 > 3 10 F 0.00000000000000 0.50000000000000 0.25932837908706 18.998 > 4 11 F 0.24067162091294 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.24067162091294 18.998 > 6 13 F 0.25932837908706 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.25932837908706 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.74067162091294 0.50000000000000 18.998 > 3 16 F 0.50000000000000 0.00000000000000 0.25932837908706 18.998 > 4 17 F 0.74067162091294 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.24067162091294 18.998 > 6 19 F 0.25932837908706 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.75932837908706 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.24067162091294 0.00000000000000 18.998 > 3 22 F 0.50000000000000 0.50000000000000 0.75932837908706 18.998 > 4 23 F 0.74067162091294 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.74067162091294 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 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 8 30 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 8 31 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 8 32 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 8 *33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.995391009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.995391009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.995391009999999 Atomic positions (fractional): *1 F 0.75932837908706 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.25932837908706 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.74067162091294 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.75932837908706 18.998 > 4 5 F 0.24067162091294 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.74067162091294 18.998 > 6 7 F 0.75932837908706 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.75932837908706 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.24067162091294 0.50000000000000 18.998 > 3 10 F 0.00000000000000 0.50000000000000 0.25932837908706 18.998 > 4 11 F 0.24067162091294 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.24067162091294 18.998 > 6 13 F 0.25932837908706 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.25932837908706 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.74067162091294 0.50000000000000 18.998 > 3 16 F 0.50000000000000 0.00000000000000 0.25932837908706 18.998 > 4 17 F 0.74067162091294 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.24067162091294 18.998 > 6 19 F 0.25932837908706 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.75932837908706 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.24067162091294 0.00000000000000 18.998 > 3 22 F 0.50000000000000 0.50000000000000 0.75932837908706 18.998 > 4 23 F 0.74067162091294 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.74067162091294 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 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 8 30 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 8 31 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 8 32 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 8 *33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 -------------------------- Born effective charges -------------------------- 1 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 2 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 3 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 4 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 5 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 6 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 7 Na 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 8 Y 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 9 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 10 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 ---------------------------------------------------------------------------- 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: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:21:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:21]------------------------- 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 4.497695504999999 4.497695504999999 b 4.497695504999999 0.000000000000000 4.497695504999999 c 4.497695504999999 4.497695504999999 0.000000000000000 Atomic positions (fractional): 1 F 0.24067162091294 0.75932837908706 0.75932837908706 18.998 2 F 0.75932837908706 0.24067162091294 0.75932837908706 18.998 3 F 0.24067162091294 0.75932837908706 0.24067162091294 18.998 4 F 0.75932837908706 0.75932837908706 0.24067162091294 18.998 5 F 0.75932837908706 0.24067162091294 0.24067162091294 18.998 6 F 0.24067162091294 0.24067162091294 0.75932837908706 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.995391009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.995391009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.995391009999999 Atomic positions (fractional): 1 F 0.75932837908706 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.25932837908706 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.74067162091294 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.75932837908706 18.998 > 4 5 F 0.24067162091294 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.74067162091294 18.998 > 6 7 F 0.75932837908706 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.75932837908706 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.24067162091294 0.50000000000000 18.998 > 3 10 F 0.00000000000000 0.50000000000000 0.25932837908706 18.998 > 4 11 F 0.24067162091294 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.24067162091294 18.998 > 6 13 F 0.25932837908706 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.25932837908706 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.74067162091294 0.50000000000000 18.998 > 3 16 F 0.50000000000000 0.00000000000000 0.25932837908706 18.998 > 4 17 F 0.74067162091294 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.24067162091294 18.998 > 6 19 F 0.25932837908706 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.75932837908706 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.24067162091294 0.00000000000000 18.998 > 3 22 F 0.50000000000000 0.50000000000000 0.75932837908706 18.998 > 4 23 F 0.74067162091294 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.74067162091294 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 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 29 30 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 29 31 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 29 32 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 29 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 -------------------------- Born effective charges -------------------------- 1 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 2 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 3 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 4 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 5 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 6 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 7 Na 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 8 Y 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 9 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 10 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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: -0.00000094 (zzz) -0.00000094 (zzz) -0.00000094 (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 00:21:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:23]------------------------- 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 4.497695504999999 4.497695504999999 b 4.497695504999999 0.000000000000000 4.497695504999999 c 4.497695504999999 4.497695504999999 0.000000000000000 Atomic positions (fractional): 1 F 0.24067162091294 0.75932837908706 0.75932837908706 18.998 2 F 0.75932837908706 0.24067162091294 0.75932837908706 18.998 3 F 0.24067162091294 0.75932837908706 0.24067162091294 18.998 4 F 0.75932837908706 0.75932837908706 0.24067162091294 18.998 5 F 0.75932837908706 0.24067162091294 0.24067162091294 18.998 6 F 0.24067162091294 0.24067162091294 0.75932837908706 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.995391009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.995391009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.995391009999999 Atomic positions (fractional): 1 F 0.75932837908706 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.25932837908706 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.74067162091294 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.75932837908706 18.998 > 4 5 F 0.24067162091294 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.74067162091294 18.998 > 6 7 F 0.75932837908706 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.75932837908706 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.24067162091294 0.50000000000000 18.998 > 3 10 F 0.00000000000000 0.50000000000000 0.25932837908706 18.998 > 4 11 F 0.24067162091294 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.24067162091294 18.998 > 6 13 F 0.25932837908706 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.25932837908706 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.74067162091294 0.50000000000000 18.998 > 3 16 F 0.50000000000000 0.00000000000000 0.25932837908706 18.998 > 4 17 F 0.74067162091294 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.24067162091294 18.998 > 6 19 F 0.25932837908706 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.75932837908706 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.24067162091294 0.00000000000000 18.998 > 3 22 F 0.50000000000000 0.50000000000000 0.75932837908706 18.998 > 4 23 F 0.74067162091294 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.74067162091294 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 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 29 30 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 29 31 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 29 32 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 29 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 0.0000000 0.0000000 0.0000000 2.3386192 -------------------------- Born effective charges -------------------------- 1 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 2 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 3 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 4 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 5 F -1.5297553 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 6 F -1.0502467 0.0000000 0.0000000 0.0000000 -1.0502467 0.0000000 0.0000000 0.0000000 -1.5297553 7 Na 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 0.0000000 0.0000000 0.0000000 1.1880316 8 Y 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 0.0000000 0.0000000 0.0000000 3.4088883 9 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 10 Cs 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 0.0000000 0.0000000 0.0000000 1.3317887 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000094 (zzz) -0.00000094 (zzz) -0.00000094 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.73, Number of G-points: 307, Lambda: 0.12 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 0.00e+00 0.00e+00 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 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 11.032 ( 0.000 0.000 0.000) 0.000 11.032 ( 0.000 0.000 0.000) 0.000 11.813 ( 0.000 0.000 0.000) 0.000 11.813 ( 0.000 0.000 0.000) 0.000 11.813 ( 0.000 0.000 0.000) 0.000 14.083 ( 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 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -12.438 12.438 12.438) 21.543 0.427 ( -12.438 12.438 12.438) 21.543 0.674 ( -19.510 19.510 19.510) 33.792 1.916 ( 1.189 -1.189 -1.189) 2.059 1.928 ( 0.540 -0.540 -0.540) 0.935 1.928 ( 0.540 -0.540 -0.540) 0.935 2.065 ( -3.695 3.695 3.695) 6.400 2.080 ( -4.522 4.522 4.522) 7.832 2.080 ( -4.522 4.522 4.522) 7.832 2.470 ( -1.886 1.886 1.886) 3.267 2.470 ( -1.886 1.886 1.886) 3.267 3.000 ( 0.282 -0.282 -0.282) 0.488 3.534 ( 1.008 -1.008 -1.008) 1.746 3.595 ( -2.513 2.513 2.513) 4.352 3.595 ( -2.513 2.513 2.513) 4.352 5.066 ( -0.237 0.237 0.237) 0.410 5.066 ( -0.237 0.237 0.237) 0.410 5.674 ( 2.895 -2.895 -2.895) 5.014 5.690 ( 2.289 -2.289 -2.289) 3.964 5.690 ( 2.289 -2.289 -2.289) 3.964 6.018 ( -3.820 3.820 3.820) 6.616 6.031 ( 0.457 -0.457 -0.457) 0.791 6.031 ( 0.457 -0.457 -0.457) 0.791 7.162 ( -1.187 1.187 1.187) 2.055 11.049 ( -1.008 1.008 1.008) 1.747 11.049 ( -1.008 1.008 1.008) 1.747 11.800 ( 0.791 -0.791 -0.791) 1.371 11.800 ( 0.791 -0.791 -0.791) 1.371 13.577 ( 0.678 -0.678 -0.678) 1.175 14.068 ( 0.920 -0.920 -0.920) 1.593 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -10.819 10.819 10.819) 18.740 0.817 ( -10.819 10.819 10.819) 18.740 1.273 ( -15.947 15.947 15.947) 27.621 1.867 ( 1.579 -1.579 -1.579) 2.735 1.901 ( 1.072 -1.072 -1.072) 1.857 1.901 ( 1.072 -1.072 -1.072) 1.857 2.233 ( -6.145 6.145 6.145) 10.644 2.278 ( -6.953 6.953 6.953) 12.042 2.278 ( -6.953 6.953 6.953) 12.042 2.561 ( -3.446 3.446 3.446) 5.968 2.561 ( -3.446 3.446 3.446) 5.968 2.999 ( -0.505 0.505 0.505) 0.875 3.483 ( 2.051 -2.051 -2.051) 3.552 3.702 ( -3.630 3.630 3.630) 6.288 3.702 ( -3.630 3.630 3.630) 6.288 5.081 ( -0.716 0.716 0.716) 1.240 5.081 ( -0.716 0.716 0.716) 1.240 5.549 ( 4.561 -4.561 -4.561) 7.900 5.583 ( 3.986 -3.986 -3.986) 6.904 5.583 ( 3.986 -3.986 -3.986) 6.904 6.008 ( 0.900 -0.900 -0.900) 1.558 6.008 ( 0.900 -0.900 -0.900) 1.558 6.178 ( -5.456 5.456 5.456) 9.451 7.216 ( -1.982 1.982 1.982) 3.432 11.095 ( -1.662 1.662 1.662) 2.878 11.095 ( -1.662 1.662 1.662) 2.878 11.763 ( 1.336 -1.336 -1.336) 2.313 11.763 ( 1.336 -1.336 -1.336) 2.313 13.548 ( 0.986 -0.986 -0.986) 1.707 14.024 ( 1.676 -1.676 -1.676) 2.903 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -8.230 8.230 8.230) 14.255 1.137 ( -8.230 8.230 8.230) 14.255 1.699 ( -8.944 8.944 8.944) 15.491 1.825 ( 0.660 -0.660 -0.660) 1.144 1.857 ( 1.548 -1.548 -1.548) 2.681 1.857 ( 1.548 -1.548 -1.548) 2.681 2.455 ( -6.848 6.848 6.848) 11.861 2.517 ( -6.985 6.985 6.985) 12.099 2.517 ( -6.985 6.985 6.985) 12.099 2.688 ( -3.943 3.943 3.943) 6.830 2.688 ( -3.943 3.943 3.943) 6.830 3.056 ( -3.209 3.209 3.209) 5.558 3.398 ( 3.011 -3.011 -3.011) 5.215 3.814 ( -2.759 2.759 2.759) 4.779 3.814 ( -2.759 2.759 2.759) 4.779 5.116 ( -1.405 1.405 1.405) 2.434 5.116 ( -1.405 1.405 1.405) 2.434 5.378 ( 5.484 -5.484 -5.484) 9.498 5.439 ( 4.326 -4.326 -4.326) 7.493 5.439 ( 4.326 -4.326 -4.326) 7.493 5.971 ( 1.292 -1.292 -1.292) 2.238 5.971 ( 1.292 -1.292 -1.292) 2.238 6.363 ( -5.341 5.341 5.341) 9.251 7.285 ( -1.999 1.999 1.999) 3.462 11.154 ( -1.731 1.731 1.731) 2.999 11.154 ( -1.731 1.731 1.731) 2.999 11.716 ( 1.435 -1.435 -1.435) 2.485 11.716 ( 1.435 -1.435 -1.435) 2.485 13.517 ( 0.808 -0.808 -0.808) 1.399 13.961 ( 1.953 -1.953 -1.953) 3.383 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -4.911 4.911 4.911) 8.507 1.359 ( -4.911 4.911 4.911) 8.507 1.802 ( 1.622 -1.622 -1.622) 2.810 1.802 ( 1.622 -1.622 -1.622) 2.810 1.803 ( -0.223 0.223 0.223) 0.385 1.893 ( -2.351 2.351 2.351) 4.072 2.667 ( -5.424 5.424 5.424) 9.394 2.719 ( -4.698 4.698 4.698) 8.136 2.719 ( -4.698 4.698 4.698) 8.136 2.803 ( -2.652 2.652 2.652) 4.594 2.803 ( -2.652 2.652 2.652) 4.594 3.197 ( -4.393 4.393 4.393) 7.610 3.290 ( 3.160 -3.160 -3.160) 5.473 3.875 ( -0.943 0.943 0.943) 1.634 3.875 ( -0.943 0.943 0.943) 1.634 5.170 ( -1.637 1.637 1.637) 2.835 5.170 ( -1.637 1.637 1.637) 2.835 5.206 ( 4.298 -4.298 -4.298) 7.444 5.313 ( 3.040 -3.040 -3.040) 5.265 5.313 ( 3.040 -3.040 -3.040) 5.265 5.928 ( 1.139 -1.139 -1.139) 1.972 5.928 ( 1.139 -1.139 -1.139) 1.972 6.513 ( -3.339 3.339 3.339) 5.783 7.341 ( -1.210 1.210 1.210) 2.097 11.203 ( -1.136 1.136 1.136) 1.967 11.203 ( -1.136 1.136 1.136) 1.967 11.674 ( 0.966 -0.966 -0.966) 1.674 11.674 ( 0.966 -0.966 -0.966) 1.674 13.497 ( 0.372 -0.372 -0.372) 0.644 13.903 ( 1.386 -1.386 -1.386) 2.400 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.000 0.000 0.000) 0.000 1.447 ( -0.000 0.000 0.000) 0.000 1.769 ( -0.000 0.000 0.000) 0.000 1.769 ( -0.000 0.000 0.000) 0.000 1.810 ( -0.000 0.000 0.000) 0.000 1.923 ( -0.000 0.000 0.000) 0.000 2.771 ( -0.000 0.000 0.000) 0.000 2.802 ( -0.000 0.000 0.000) 0.000 2.802 ( -0.000 0.000 0.000) 0.000 2.850 ( -0.000 0.000 0.000) 0.000 2.850 ( -0.000 0.000 0.000) 0.000 3.225 ( -0.000 0.000 0.000) 0.000 3.282 ( -0.000 0.000 0.000) 0.000 3.888 ( -0.000 0.000 0.000) 0.000 3.888 ( -0.000 0.000 0.000) 0.000 5.128 ( -0.000 0.000 0.000) 0.000 5.208 ( -0.000 0.000 0.000) 0.000 5.208 ( -0.000 0.000 0.000) 0.000 5.252 ( -0.000 0.000 0.000) 0.000 5.252 ( -0.000 0.000 0.000) 0.000 5.907 ( -0.000 0.000 0.000) 0.000 5.907 ( -0.000 0.000 0.000) 0.000 6.570 ( -0.000 0.000 0.000) 0.000 7.361 ( -0.000 0.000 0.000) 0.000 11.223 ( -0.000 0.000 0.000) 0.000 11.223 ( -0.000 0.000 0.000) 0.000 11.657 ( -0.000 0.000 0.000) 0.000 11.657 ( -0.000 0.000 0.000) 0.000 13.491 ( -0.000 0.000 0.000) 0.000 13.878 ( -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 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -0.000 0.000 19.269) 19.269 0.438 ( -0.000 0.000 19.269) 19.269 0.827 ( -0.000 0.000 34.709) 34.709 1.908 ( 0.000 -0.000 -2.597) 2.597 1.924 ( 0.000 -0.000 -1.208) 1.208 1.924 ( 0.000 -0.000 -1.208) 1.208 2.023 ( -0.000 0.000 1.940) 1.940 2.137 ( -0.000 0.000 11.567) 11.567 2.137 ( -0.000 0.000 11.567) 11.567 2.443 ( -0.000 0.000 0.456) 0.456 2.443 ( -0.000 0.000 0.456) 0.456 3.102 ( -0.000 0.000 8.142) 8.142 3.580 ( -0.000 0.000 2.535) 2.535 3.580 ( -0.000 0.000 2.535) 2.535 3.590 ( -0.000 0.000 3.377) 3.377 5.045 ( 0.000 -0.000 -1.547) 1.547 5.045 ( 0.000 -0.000 -1.547) 1.547 5.616 ( 0.000 -0.000 -8.144) 8.144 5.616 ( 0.000 -0.000 -8.144) 8.144 5.811 ( 0.000 -0.000 -12.001) 12.001 5.835 ( -0.000 0.000 9.189) 9.189 6.120 ( -0.000 0.000 5.403) 5.403 6.120 ( -0.000 0.000 5.403) 5.403 7.165 ( -0.000 0.000 2.328) 2.328 11.031 ( 0.000 -0.000 -0.050) 0.050 11.088 ( -0.000 0.000 4.997) 4.997 11.814 ( -0.000 0.000 0.068) 0.068 11.814 ( -0.000 0.000 0.068) 0.068 13.536 ( 0.000 -0.000 -4.764) 4.764 14.062 ( 0.000 -0.000 -1.873) 1.873 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -7.112 7.112 15.600) 18.562 0.760 ( -8.443 8.443 15.263) 19.378 1.264 ( -6.562 6.562 27.124) 28.668 1.860 ( 0.869 -0.869 -3.555) 3.761 1.902 ( 0.479 -0.479 -1.772) 1.897 1.908 ( 0.176 -0.176 -1.411) 1.433 2.110 ( -5.263 5.263 2.290) 7.787 2.312 ( -2.260 2.260 14.327) 14.679 2.316 ( -2.628 2.628 14.267) 14.743 2.483 ( -2.806 2.806 1.292) 4.173 2.506 ( -4.399 4.399 0.746) 6.265 3.138 ( 4.901 -4.901 10.613) 12.675 3.539 ( 3.557 -3.557 1.369) 5.213 3.641 ( -2.448 2.448 2.958) 4.553 3.709 ( -3.533 3.533 6.119) 7.900 5.034 ( -0.960 0.960 -2.117) 2.515 5.053 ( -2.030 2.030 -2.188) 3.609 5.498 ( 1.654 -1.654 -9.584) 9.866 5.512 ( 0.770 -0.770 -8.968) 9.034 5.716 ( -4.769 4.769 -16.331) 17.668 5.848 ( 7.250 -7.250 8.869) 13.557 6.149 ( 2.598 -2.598 5.105) 6.289 6.232 ( -2.971 2.971 9.532) 10.417 7.208 ( -0.831 0.831 3.343) 3.543 11.048 ( -1.476 1.476 -0.116) 2.090 11.150 ( 0.433 -0.433 6.976) 7.003 11.786 ( 2.127 -2.127 0.121) 3.010 11.802 ( 1.168 -1.168 0.133) 1.658 13.494 ( -1.607 1.607 -6.594) 6.974 14.027 ( 0.834 -0.834 -2.690) 2.938 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -7.517 7.517 11.511) 15.669 1.089 ( -7.204 7.204 11.536) 15.391 1.661 ( -6.227 6.227 16.122) 18.371 1.801 ( 0.515 -0.515 -3.790) 3.860 1.863 ( 0.957 -0.957 -2.224) 2.603 1.886 ( 0.674 -0.674 -0.387) 1.029 2.288 ( -8.339 8.339 1.609) 11.903 2.522 ( -3.714 3.714 9.717) 11.045 2.542 ( -3.722 3.722 12.470) 13.535 2.604 ( -4.147 4.147 6.796) 8.977 2.640 ( -5.548 5.548 3.173) 8.464 3.153 ( 3.941 -3.941 10.409) 11.807 3.458 ( 4.239 -4.239 -0.101) 5.995 3.735 ( -3.174 3.174 1.825) 4.845 3.853 ( -2.268 2.268 6.896) 7.605 5.045 ( -2.385 2.385 -2.516) 4.208 5.067 ( -2.220 2.220 -4.528) 5.510 5.351 ( 1.975 -1.975 -8.065) 8.535 5.390 ( 1.373 -1.373 -8.034) 8.266 5.639 ( -0.530 0.530 -9.087) 9.118 5.764 ( 3.532 -3.532 -0.490) 5.019 6.121 ( 4.378 -4.378 3.966) 7.353 6.426 ( -2.468 2.468 12.956) 13.418 7.268 ( -1.246 1.246 3.007) 3.485 11.090 ( -2.463 2.463 -0.293) 3.495 11.216 ( 0.979 -0.979 7.271) 7.402 11.738 ( 2.272 -2.272 0.624) 3.274 11.768 ( 1.994 -1.994 0.289) 2.835 13.458 ( -2.065 2.065 -7.121) 7.697 13.970 ( 1.331 -1.331 -3.100) 3.627 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -5.379 5.379 7.695) 10.820 1.327 ( -4.577 4.577 7.535) 9.933 1.750 ( -0.119 0.119 -4.062) 4.065 1.812 ( 1.273 -1.273 -2.391) 2.993 1.844 ( -0.391 0.391 1.910) 1.988 1.907 ( -0.512 0.512 5.773) 5.818 2.498 ( -9.244 9.244 0.421) 13.080 2.686 ( -4.660 4.660 3.442) 7.435 2.742 ( -2.796 2.796 9.207) 10.020 2.782 ( -1.949 1.949 10.130) 10.498 2.801 ( -4.069 4.069 4.898) 7.556 3.197 ( 0.466 -0.466 6.050) 6.086 3.358 ( 4.347 -4.347 0.115) 6.148 3.808 ( -2.532 2.532 -0.275) 3.591 3.939 ( 0.739 -0.739 4.866) 4.977 5.052 ( -3.150 3.150 -7.524) 8.744 5.079 ( -3.616 3.616 -4.411) 6.753 5.246 ( 2.268 -2.268 -2.914) 4.333 5.294 ( 0.829 -0.829 -3.299) 3.501 5.527 ( 7.771 -7.771 3.866) 11.650 5.714 ( -5.529 5.529 -11.736) 14.103 6.048 ( 5.044 -5.044 2.186) 7.460 6.606 ( -0.032 0.032 13.445) 13.445 7.321 ( -1.147 1.147 1.428) 2.161 11.145 ( -2.716 2.716 -0.495) 3.873 11.259 ( 1.657 -1.657 5.321) 5.814 11.707 ( 2.016 -2.016 2.707) 3.931 11.724 ( 2.269 -2.269 0.482) 3.245 13.431 ( -2.616 2.616 -6.942) 7.866 13.907 ( 1.112 -1.112 -2.747) 3.166 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -1.416 1.416 3.355) 3.908 1.450 ( -0.956 0.956 2.608) 2.937 1.713 ( -0.870 0.870 -3.835) 4.028 1.766 ( 0.433 -0.433 -1.383) 1.513 1.859 ( 0.614 -0.614 2.561) 2.704 1.942 ( 1.029 -1.029 2.101) 2.556 2.689 ( -7.380 7.380 -0.406) 10.445 2.786 ( -0.983 0.983 1.033) 1.733 2.820 ( 1.552 -1.552 1.345) 2.574 2.870 ( 0.683 -0.683 3.033) 3.183 2.904 ( 0.503 -0.503 4.744) 4.797 3.248 ( -1.793 1.793 -0.870) 2.681 3.296 ( 3.162 -3.162 4.764) 6.534 3.854 ( -2.311 2.311 -0.150) 3.272 3.932 ( 2.707 -2.707 1.525) 4.121 5.068 ( -4.434 4.434 -5.306) 8.214 5.084 ( -3.144 3.144 -7.529) 8.744 5.177 ( 2.268 -2.268 0.613) 3.266 5.307 ( -1.103 1.103 4.184) 4.465 5.394 ( 7.129 -7.129 2.873) 10.484 5.747 ( -7.424 7.424 -8.788) 13.691 5.955 ( 4.149 -4.149 -0.003) 5.868 6.709 ( 3.705 -3.705 11.993) 13.088 7.346 ( -0.653 0.653 -0.731) 1.178 11.194 ( -2.085 2.085 -0.525) 2.995 11.258 ( 2.105 -2.105 2.071) 3.626 11.683 ( 1.808 -1.808 0.528) 2.611 11.711 ( 1.845 -1.845 5.463) 6.054 13.421 ( -3.094 3.094 -6.331) 7.696 13.869 ( -0.006 0.006 -1.554) 1.554 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 4.090 -4.090 -2.983) 6.508 1.429 ( 3.912 -3.912 -1.327) 5.690 1.719 ( -2.567 2.567 -2.340) 4.319 1.779 ( -1.648 1.648 0.779) 2.457 1.863 ( 1.562 -1.562 2.434) 3.287 1.933 ( 1.559 -1.559 1.016) 2.427 2.708 ( 5.215 -5.215 -4.436) 8.606 2.721 ( 3.587 -3.587 -7.201) 8.808 2.783 ( -0.726 0.726 -0.574) 1.176 2.865 ( 5.515 -5.515 0.898) 7.851 2.867 ( 1.458 -1.458 0.612) 2.151 3.232 ( 1.509 -1.509 -2.791) 3.514 3.315 ( 1.184 -1.184 6.536) 6.747 3.874 ( 2.386 -2.386 -1.238) 3.594 3.911 ( -1.053 1.053 2.494) 2.905 5.079 ( -3.063 3.063 -7.756) 8.883 5.082 ( -3.514 3.514 -5.616) 7.499 5.186 ( 0.813 -0.813 3.130) 3.335 5.324 ( 0.351 -0.351 4.102) 4.132 5.396 ( -0.681 0.681 7.193) 7.258 5.830 ( -6.617 6.617 -5.256) 10.733 5.877 ( 1.364 -1.364 -2.539) 3.189 6.702 ( 7.734 -7.734 9.693) 14.615 7.334 ( 0.067 -0.067 -2.453) 2.454 11.217 ( 2.209 -2.209 -0.375) 3.147 11.220 ( -0.466 0.466 -0.275) 0.714 11.661 ( 0.450 -0.450 0.303) 0.705 11.741 ( 1.700 -1.700 6.738) 7.154 13.427 ( -3.285 3.285 -5.245) 7.006 13.877 ( -1.510 1.510 -0.128) 2.140 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 7.888 -7.888 -6.297) 12.810 1.270 ( 7.811 -7.811 -3.177) 11.494 1.759 ( -2.729 2.729 -1.455) 4.124 1.815 ( 5.652 -5.652 -2.383) 8.341 1.833 ( -1.949 1.949 1.023) 2.940 1.892 ( 1.766 -1.766 2.188) 3.321 2.510 ( 6.753 -6.753 -5.968) 11.261 2.540 ( 4.143 -4.143 -8.427) 10.263 2.701 ( 7.217 -7.217 -0.378) 10.213 2.704 ( 6.763 -6.763 -3.632) 10.230 2.801 ( 4.719 -4.719 0.154) 6.675 3.146 ( 4.185 -4.185 0.460) 5.936 3.383 ( -1.710 1.710 4.277) 4.914 3.797 ( 2.357 -2.357 -3.363) 4.736 3.921 ( 3.201 -3.201 2.581) 5.211 5.043 ( -1.664 1.664 -7.381) 7.746 5.105 ( -2.119 2.119 -2.404) 3.841 5.220 ( -4.382 4.382 -1.122) 6.298 5.447 ( -3.018 3.018 8.080) 9.138 5.499 ( -1.089 1.089 8.451) 8.591 5.842 ( -1.862 1.862 -5.096) 5.737 5.910 ( -5.124 5.124 -4.356) 8.455 6.592 ( 10.416 -10.416 7.580) 16.566 7.291 ( 0.937 -0.937 -3.010) 3.289 11.158 ( 2.091 -2.091 -1.396) 3.270 11.206 ( 1.538 -1.538 0.014) 2.175 11.672 ( -1.272 1.272 0.020) 1.800 11.779 ( 1.364 -1.364 6.049) 6.349 13.451 ( -3.295 3.295 -3.683) 5.940 13.927 ( -2.439 2.439 0.690) 3.518 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 10.988 -10.988 -6.929) 17.015 1.020 ( 11.398 -11.398 -2.968) 16.391 1.530 ( 15.213 -15.213 -4.567) 21.994 1.816 ( -3.005 3.005 -0.431) 4.271 1.881 ( -1.563 1.563 0.549) 2.277 1.902 ( -0.205 0.205 1.318) 1.349 2.298 ( 6.775 -6.775 -4.213) 10.467 2.354 ( 6.457 -6.457 -4.324) 10.103 2.488 ( 10.647 -10.647 -0.379) 15.062 2.531 ( 3.662 -3.662 -4.699) 6.993 2.679 ( 5.845 -5.845 -0.120) 8.267 3.080 ( 3.278 -3.278 2.686) 5.358 3.469 ( -2.209 2.209 2.716) 4.140 3.696 ( 2.828 -2.828 -3.806) 5.521 3.829 ( 6.185 -6.185 0.675) 8.773 5.015 ( -1.753 1.753 -4.098) 4.790 5.110 ( 0.351 -0.351 -0.256) 0.559 5.346 ( -7.795 7.795 -1.722) 11.157 5.591 ( -2.695 2.695 5.565) 6.745 5.632 ( -2.118 2.118 7.898) 8.447 5.842 ( -4.006 4.006 -6.343) 8.505 5.955 ( -3.056 3.056 -3.908) 5.827 6.426 ( 10.649 -10.649 5.364) 15.987 7.233 ( 1.546 -1.546 -2.085) 3.021 11.100 ( 1.759 -1.759 -1.169) 2.749 11.157 ( 2.689 -2.689 0.070) 3.803 11.713 ( -2.216 2.216 -0.054) 3.135 11.810 ( 0.867 -0.867 3.730) 3.926 13.490 ( -3.011 3.011 -1.910) 4.666 13.991 ( -2.436 2.436 0.652) 3.507 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 13.170 -13.170 0.000) 18.625 0.710 ( 14.465 -14.465 0.000) 20.456 1.082 ( 21.553 -21.553 0.000) 30.481 1.877 ( -2.512 2.512 0.000) 3.552 1.914 ( -1.058 1.058 0.000) 1.496 1.919 ( -0.596 0.596 0.000) 0.843 2.133 ( 5.509 -5.509 0.000) 7.791 2.172 ( 6.896 -6.896 0.000) 9.752 2.251 ( 9.865 -9.865 0.000) 13.951 2.453 ( 1.027 -1.027 0.000) 1.452 2.555 ( 4.914 -4.914 0.000) 6.949 3.044 ( 1.820 -1.820 0.000) 2.574 3.528 ( -1.330 1.330 0.000) 1.881 3.608 ( 2.479 -2.479 0.000) 3.506 3.692 ( 5.798 -5.798 0.000) 8.200 5.029 ( -1.449 1.449 0.000) 2.049 5.091 ( 1.091 -1.091 0.000) 1.543 5.511 ( -7.730 7.730 0.000) 10.932 5.677 ( -2.032 2.032 0.000) 2.874 5.716 ( -0.739 0.739 0.000) 1.045 5.906 ( -5.185 5.185 0.000) 7.332 5.968 ( -0.609 0.609 0.000) 0.862 6.245 ( 8.422 -8.422 0.000) 11.910 7.185 ( 1.615 -1.615 0.000) 2.284 11.059 ( 1.215 -1.215 0.000) 1.718 11.097 ( 2.591 -2.591 0.000) 3.664 11.762 ( -2.085 2.085 0.000) 2.948 11.818 ( 0.356 -0.356 0.000) 0.503 13.539 ( -2.214 2.214 0.000) 3.132 14.042 ( -1.801 1.801 0.000) 2.547 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 0.000 17.183) 17.183 0.846 ( -0.000 0.000 17.183) 17.183 1.507 ( -0.000 0.000 26.069) 26.069 1.827 ( 0.000 -0.000 -4.452) 4.452 1.884 ( 0.000 -0.000 -2.350) 2.350 1.884 ( 0.000 -0.000 -2.350) 2.350 2.081 ( -0.000 0.000 3.053) 3.053 2.425 ( -0.000 0.000 5.357) 5.357 2.425 ( -0.000 0.000 5.357) 5.357 2.507 ( -0.000 0.000 13.222) 13.222 2.507 ( -0.000 0.000 13.222) 13.222 3.318 ( -0.000 0.000 9.534) 9.534 3.655 ( -0.000 0.000 4.028) 4.028 3.655 ( -0.000 0.000 4.028) 4.028 3.690 ( -0.000 0.000 5.301) 5.301 4.996 ( 0.000 -0.000 -2.779) 2.779 4.996 ( 0.000 -0.000 -2.779) 2.779 5.419 ( 0.000 -0.000 -9.056) 9.056 5.419 ( 0.000 -0.000 -9.056) 9.056 5.444 ( 0.000 -0.000 -19.699) 19.699 6.107 ( -0.000 0.000 14.322) 14.322 6.230 ( -0.000 0.000 4.109) 4.109 6.230 ( -0.000 0.000 4.109) 4.109 7.255 ( -0.000 0.000 5.821) 5.821 11.030 ( 0.000 -0.000 -0.080) 0.080 11.254 ( -0.000 0.000 9.979) 9.979 11.816 ( -0.000 0.000 0.115) 0.115 11.816 ( -0.000 0.000 0.115) 0.115 13.377 ( 0.000 -0.000 -9.494) 9.494 14.002 ( 0.000 -0.000 -3.461) 3.461 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -3.724 3.724 14.257) 15.199 1.090 ( -4.901 4.901 13.907) 15.539 1.763 ( 0.634 -0.634 -0.872) 1.251 1.781 ( -0.917 0.917 13.175) 13.238 1.850 ( 0.412 -0.412 -2.810) 2.870 1.873 ( -1.214 1.214 0.147) 1.724 2.166 ( -4.437 4.437 2.631) 6.805 2.483 ( -3.046 3.046 1.377) 4.523 2.497 ( -4.292 4.292 1.121) 6.172 2.707 ( -0.893 0.893 17.337) 17.383 2.709 ( -1.049 1.049 17.656) 17.718 3.357 ( 3.946 -3.946 6.715) 8.731 3.588 ( 5.886 -5.886 2.912) 8.818 3.716 ( -1.278 1.278 3.397) 3.848 3.850 ( -4.640 4.640 6.107) 8.965 4.966 ( -0.541 0.541 -5.932) 5.982 4.973 ( -0.985 0.985 -3.319) 3.599 5.270 ( -2.219 2.219 -11.456) 11.878 5.318 ( 0.252 -0.252 -8.090) 8.098 5.347 ( -3.689 3.689 -13.254) 14.244 6.047 ( 10.572 -10.572 7.558) 16.752 6.240 ( 2.627 -2.627 2.935) 4.734 6.453 ( -6.962 6.962 10.510) 14.401 7.318 ( 0.724 -0.724 6.361) 6.443 11.044 ( -1.356 1.356 -0.162) 1.924 11.355 ( 1.951 -1.951 11.197) 11.532 11.799 ( 1.551 -1.551 1.172) 2.487 11.806 ( 1.069 -1.069 0.190) 1.524 13.292 ( -2.698 2.698 -11.501) 12.118 13.953 ( 0.675 -0.675 -3.792) 3.910 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -4.069 4.069 10.205) 11.716 1.326 ( -4.013 4.013 9.590) 11.143 1.706 ( 0.261 -0.261 -4.197) 4.213 1.804 ( 0.762 -0.762 -3.043) 3.228 1.841 ( -0.826 0.826 -0.681) 1.352 1.990 ( 0.443 -0.443 10.036) 10.055 2.320 ( -7.159 7.159 1.220) 10.197 2.597 ( -5.328 5.328 1.876) 7.765 2.653 ( -7.938 7.938 2.438) 11.488 2.886 ( 0.873 -0.873 12.695) 12.755 2.905 ( 0.196 -0.196 14.065) 14.068 3.316 ( 3.954 -3.954 2.518) 6.133 3.488 ( 5.578 -5.578 3.241) 8.529 3.770 ( -1.199 1.199 1.199) 2.076 3.987 ( -1.652 1.652 4.533) 5.100 4.905 ( -2.051 2.051 -7.295) 7.851 4.962 ( -1.858 1.858 -4.819) 5.489 5.230 ( -0.000 0.000 -4.354) 4.354 5.249 ( -0.942 0.942 -4.409) 4.606 5.343 ( -9.179 9.179 -11.408) 17.281 5.865 ( 11.655 -11.655 4.455) 17.074 6.182 ( 4.711 -4.711 1.601) 6.852 6.706 ( -4.389 4.389 11.661) 13.210 7.356 ( 1.513 -1.513 4.743) 5.204 11.083 ( -2.270 2.270 -0.361) 3.231 11.398 ( 4.054 -4.054 8.152) 9.966 11.776 ( 1.825 -1.825 0.374) 2.607 11.799 ( 1.492 -1.492 5.375) 5.774 13.239 ( -4.490 4.490 -12.276) 13.821 13.894 ( 0.842 -0.842 -3.458) 3.657 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -2.010 2.010 6.011) 6.649 1.466 ( -1.179 1.179 4.805) 5.086 1.661 ( -0.143 0.143 -3.528) 3.533 1.755 ( 0.525 -0.525 -2.592) 2.696 1.866 ( -1.600 1.600 0.633) 2.349 2.026 ( 3.058 -3.058 4.530) 6.263 2.503 ( -8.423 8.423 0.050) 11.913 2.738 ( -4.755 4.755 2.094) 7.043 2.873 ( -5.967 5.967 3.813) 9.261 2.909 ( 2.705 -2.705 1.034) 3.963 2.966 ( 4.066 -4.066 4.377) 7.226 3.251 ( 2.977 -2.977 -0.195) 4.215 3.447 ( 3.589 -3.589 8.293) 9.723 3.813 ( -1.805 1.805 1.793) 3.119 4.010 ( 2.238 -2.238 1.031) 3.329 4.914 ( -3.931 3.931 -4.749) 7.312 4.942 ( -2.162 2.162 -6.481) 7.166 5.195 ( -0.800 0.800 -1.225) 1.667 5.281 ( -3.533 3.533 0.956) 5.087 5.457 ( -9.497 9.497 -7.078) 15.182 5.636 ( 11.676 -11.676 1.719) 16.602 6.073 ( 5.822 -5.822 0.200) 8.236 6.894 ( -0.605 0.605 11.659) 11.690 7.351 ( 1.917 -1.917 1.091) 2.922 11.133 ( -2.606 2.606 -0.516) 3.721 11.364 ( 4.529 -4.529 3.606) 7.351 11.736 ( 2.164 -2.164 0.526) 3.106 11.843 ( 2.282 -2.282 9.142) 9.695 13.221 ( -5.737 5.737 -11.289) 13.902 13.848 ( 0.179 -0.179 -2.412) 2.425 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 3.010 -3.010 -0.481) 4.284 1.500 ( 2.441 -2.441 1.216) 3.659 1.649 ( -1.590 1.590 -1.730) 2.837 1.747 ( -1.492 1.492 -0.362) 2.141 1.910 ( -0.322 0.322 1.772) 1.829 1.991 ( 2.677 -2.677 2.185) 4.371 2.679 ( -7.062 7.062 -0.390) 9.994 2.739 ( 5.504 -5.504 -7.487) 10.801 2.801 ( 3.800 -3.800 0.501) 5.397 2.881 ( 1.122 -1.122 -0.903) 1.825 3.011 ( 2.715 -2.715 4.686) 6.058 3.194 ( -0.880 0.880 -2.876) 3.133 3.470 ( 4.132 -4.132 8.840) 10.597 3.900 ( -2.671 2.671 4.143) 5.606 3.935 ( 3.651 -3.651 -1.230) 5.307 4.927 ( -2.957 2.957 -6.862) 8.036 4.935 ( -3.550 3.550 -5.204) 7.231 5.265 ( -1.595 1.595 6.328) 6.718 5.401 ( -4.289 4.289 3.634) 7.071 5.403 ( 7.700 -7.700 -1.470) 10.988 5.595 ( -8.484 8.484 -5.151) 13.058 5.938 ( 5.572 -5.572 -1.238) 7.976 6.977 ( 5.036 -5.036 11.221) 13.290 7.303 ( 0.809 -0.809 -3.302) 3.495 11.183 ( -2.200 2.200 -0.441) 3.142 11.291 ( 4.061 -4.061 0.972) 5.825 11.695 ( 1.913 -1.913 0.459) 2.744 11.884 ( 3.113 -3.113 8.610) 9.670 13.245 ( -6.122 6.122 -8.286) 11.984 13.839 ( -1.167 1.167 -1.061) 1.962 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 6.820 -6.820 -2.331) 9.922 1.403 ( 5.938 -5.938 -0.763) 8.432 1.683 ( -2.576 2.576 -0.852) 3.742 1.794 ( -2.244 2.244 0.421) 3.201 1.896 ( 2.577 -2.577 0.642) 3.700 1.962 ( 2.313 -2.313 1.030) 3.429 2.546 ( 4.346 -4.346 -5.800) 8.450 2.631 ( 7.939 -7.939 -1.984) 11.402 2.774 ( -0.807 0.807 -0.259) 1.171 2.875 ( 1.377 -1.377 0.151) 1.954 2.878 ( 9.303 -9.303 0.261) 13.158 3.204 ( 0.282 -0.282 -0.080) 0.407 3.446 ( 3.588 -3.588 3.941) 6.425 3.841 ( 3.493 -3.493 -1.252) 5.097 3.987 ( -0.502 0.502 3.048) 3.129 4.917 ( -2.596 2.596 -5.175) 6.345 4.991 ( -4.944 4.944 -2.249) 7.344 5.208 ( 4.060 -4.060 -0.258) 5.747 5.443 ( -3.936 3.936 4.925) 7.433 5.534 ( -3.468 3.468 4.336) 6.546 5.721 ( -7.388 7.388 -3.821) 11.125 5.810 ( 3.660 -3.660 -2.721) 5.848 6.907 ( 10.090 -10.090 6.754) 15.787 7.262 ( -0.440 0.440 -3.241) 3.300 11.212 ( 3.397 -3.397 -0.121) 4.806 11.214 ( -0.734 0.734 -0.165) 1.052 11.667 ( 0.709 -0.709 0.182) 1.019 11.892 ( 2.916 -2.916 4.900) 6.404 13.306 ( -5.492 5.492 -4.012) 8.741 13.874 ( -2.412 2.412 -0.111) 3.413 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 9.886 -9.886 0.000) 13.980 1.232 ( 8.821 -8.821 0.000) 12.475 1.742 ( -3.150 3.150 0.000) 4.454 1.782 ( 8.707 -8.707 0.000) 12.313 1.845 ( -1.998 1.998 0.000) 2.826 1.919 ( 1.275 -1.275 0.000) 1.803 2.430 ( 3.433 -3.433 0.000) 4.855 2.440 ( 7.825 -7.825 0.000) 11.066 2.663 ( 9.215 -9.215 0.000) 13.031 2.696 ( 7.224 -7.224 0.000) 10.216 2.803 ( 4.940 -4.940 0.000) 6.986 3.165 ( 2.951 -2.951 0.000) 4.174 3.440 ( -1.155 1.155 0.000) 1.633 3.752 ( 3.690 -3.690 0.000) 5.218 3.960 ( 4.314 -4.314 0.000) 6.101 4.941 ( -2.375 2.375 0.000) 3.359 5.077 ( -3.165 3.165 0.000) 4.476 5.203 ( -3.605 3.605 0.000) 5.099 5.556 ( -3.386 3.386 0.000) 4.788 5.641 ( -2.901 2.901 0.000) 4.102 5.737 ( 0.023 -0.023 0.000) 0.033 5.841 ( -5.273 5.273 0.000) 7.457 6.702 ( 11.202 -11.202 0.000) 15.842 7.244 ( 0.558 -0.558 0.000) 0.789 11.143 ( 2.621 -2.621 0.000) 3.707 11.206 ( 1.408 -1.408 0.000) 1.991 11.673 ( -1.142 1.142 0.000) 1.615 11.864 ( 1.953 -1.953 0.000) 2.763 13.395 ( -4.333 4.333 0.000) 6.128 13.934 ( -2.826 2.826 0.000) 3.996 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.000 0.000 13.662) 13.662 1.191 ( -0.000 0.000 13.662) 13.662 1.721 ( 0.000 -0.000 -4.815) 4.815 1.821 ( 0.000 -0.000 -3.322) 3.322 1.821 ( 0.000 -0.000 -3.322) 3.322 1.988 ( -0.000 0.000 17.501) 17.501 2.150 ( -0.000 0.000 2.955) 2.955 2.457 ( -0.000 0.000 0.706) 0.706 2.457 ( -0.000 0.000 0.706) 0.706 2.903 ( -0.000 0.000 18.203) 18.203 2.903 ( -0.000 0.000 18.203) 18.203 3.433 ( 0.000 -0.000 -1.102) 1.102 3.745 ( -0.000 0.000 3.627) 3.627 3.745 ( -0.000 0.000 3.627) 3.627 3.809 ( -0.000 0.000 5.116) 5.116 4.927 ( 0.000 -0.000 -3.193) 3.193 4.927 ( 0.000 -0.000 -3.193) 3.193 5.028 ( 0.000 -0.000 -15.294) 15.294 5.230 ( 0.000 -0.000 -7.730) 7.730 5.230 ( 0.000 -0.000 -7.730) 7.730 6.297 ( -0.000 0.000 1.887) 1.887 6.297 ( -0.000 0.000 1.887) 1.887 6.429 ( -0.000 0.000 13.744) 13.744 7.410 ( -0.000 0.000 7.588) 7.588 11.028 ( 0.000 -0.000 -0.080) 0.080 11.530 ( -0.000 0.000 14.742) 14.742 11.819 ( -0.000 0.000 0.119) 0.119 11.819 ( -0.000 0.000 0.119) 0.119 13.114 ( 0.000 -0.000 -14.116) 14.116 13.917 ( 0.000 -0.000 -3.897) 3.897 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -1.825 1.825 10.839) 11.142 1.364 ( -2.576 2.576 10.609) 11.217 1.666 ( 0.253 -0.253 -4.035) 4.051 1.778 ( 0.271 -0.271 -3.678) 3.698 1.793 ( -1.073 1.073 -3.287) 3.621 2.143 ( 1.666 -1.666 11.962) 12.192 2.219 ( -3.444 3.444 1.951) 5.247 2.508 ( -3.766 3.766 1.009) 5.421 2.522 ( -5.123 5.123 1.322) 7.365 3.070 ( 2.268 -2.268 13.198) 13.582 3.084 ( 1.086 -1.086 14.789) 14.869 3.365 ( 1.336 -1.336 -5.373) 5.695 3.666 ( 6.244 -6.244 4.192) 9.775 3.780 ( -0.055 0.055 2.340) 2.341 3.957 ( -4.553 4.553 2.958) 7.086 4.824 ( 1.059 -1.059 -4.761) 4.991 4.895 ( -0.201 0.201 -3.378) 3.390 5.039 ( -7.768 7.768 -7.925) 13.545 5.161 ( -1.025 1.025 -5.320) 5.514 5.165 ( -1.336 1.336 -5.491) 5.807 6.162 ( 10.425 -10.425 2.940) 15.033 6.281 ( 2.747 -2.747 0.938) 3.997 6.684 ( -7.066 7.066 9.479) 13.773 7.469 ( 2.028 -2.028 6.571) 7.170 11.041 ( -1.203 1.203 -0.145) 1.707 11.613 ( 6.006 -6.006 9.918) 13.059 11.810 ( 0.932 -0.932 0.174) 1.329 11.866 ( -1.950 1.950 6.672) 7.219 12.987 ( -3.551 3.551 -15.736) 16.518 13.870 ( 0.478 -0.478 -3.369) 3.436 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -1.608 1.608 7.373) 7.716 1.504 ( -0.976 0.976 6.180) 6.332 1.625 ( 0.027 -0.027 -2.758) 2.758 1.729 ( 0.276 -0.276 -3.691) 3.712 1.806 ( -2.954 2.954 -1.855) 4.571 2.170 ( 4.394 -4.394 5.933) 8.591 2.340 ( -6.169 6.169 0.611) 8.746 2.635 ( -5.934 5.934 1.378) 8.504 2.709 ( -9.239 9.239 2.282) 13.263 3.017 ( 6.451 -6.451 -3.320) 9.709 3.133 ( 5.475 -5.475 5.779) 9.662 3.322 ( 1.826 -1.826 1.908) 3.210 3.625 ( 3.494 -3.494 8.839) 10.126 3.814 ( -0.919 0.919 3.035) 3.302 4.028 ( -0.695 0.695 -1.214) 1.562 4.805 ( -1.879 1.879 -2.606) 3.722 4.858 ( -0.171 0.171 -3.734) 3.742 5.103 ( -5.250 5.250 -4.475) 8.669 5.187 ( -4.257 4.257 -1.514) 6.208 5.205 ( -6.560 6.560 -3.079) 9.774 5.930 ( 12.434 -12.434 1.553) 17.653 6.199 ( 5.038 -5.038 0.185) 7.128 6.919 ( -5.678 5.678 6.957) 10.625 7.459 ( 4.235 -4.235 3.892) 7.143 11.076 ( -2.067 2.067 -0.255) 2.934 11.532 ( 6.788 -6.788 3.534) 10.230 11.783 ( 1.633 -1.633 0.271) 2.325 11.998 ( 0.883 -0.883 11.899) 11.964 12.932 ( -6.948 6.948 -14.489) 17.507 13.827 ( 0.392 -0.392 -2.279) 2.345 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 2.056 -2.056 0.985) 3.070 1.564 ( 1.325 -1.325 2.865) 3.423 1.610 ( -0.679 0.679 -0.839) 1.275 1.703 ( -1.378 1.378 -1.741) 2.613 1.877 ( -3.450 3.450 0.282) 4.887 2.105 ( 4.999 -4.999 2.307) 7.436 2.503 ( -7.923 7.923 -0.005) 11.205 2.776 ( -5.066 5.066 1.065) 7.243 2.803 ( 6.834 -6.834 -5.477) 11.109 2.950 ( -9.411 9.411 1.795) 13.430 3.001 ( 8.142 -8.142 0.062) 11.514 3.254 ( 5.697 -5.697 0.329) 8.063 3.659 ( 3.702 -3.702 8.076) 9.625 3.892 ( -2.257 2.257 3.523) 4.754 3.979 ( 2.064 -2.064 -3.044) 4.217 4.810 ( -1.908 1.908 -3.726) 4.601 4.834 ( -1.294 1.294 -2.665) 3.233 5.229 ( -5.809 5.809 3.845) 9.071 5.304 ( -6.057 6.057 0.722) 8.596 5.331 ( -8.409 8.409 -4.809) 12.828 5.655 ( 12.708 -12.708 0.141) 17.972 6.069 ( 6.432 -6.432 -0.256) 9.099 7.089 ( -3.652 3.652 5.046) 7.221 7.363 ( 6.409 -6.409 0.033) 9.064 11.125 ( -2.498 2.498 -0.222) 3.539 11.415 ( 5.864 -5.864 1.073) 8.362 11.745 ( 2.056 -2.056 0.230) 2.916 12.054 ( 3.873 -3.873 7.379) 9.190 12.984 ( -8.838 8.838 -7.768) 14.717 13.809 ( -0.422 0.422 -0.965) 1.135 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 4.568 -4.568 0.000) 6.460 1.511 ( 4.044 -4.044 0.000) 5.719 1.631 ( -1.601 1.601 0.000) 2.264 1.744 ( -2.383 2.383 0.000) 3.370 1.931 ( -0.547 0.547 0.000) 0.773 2.021 ( 3.238 -3.238 0.000) 4.580 2.625 ( 5.896 -5.896 0.000) 8.338 2.675 ( -6.945 6.945 0.000) 9.822 2.808 ( 8.602 -8.602 0.000) 12.165 2.867 ( -2.159 2.159 0.000) 3.053 3.088 ( 8.644 -8.644 0.000) 12.224 3.141 ( -5.797 5.797 0.000) 8.198 3.592 ( 6.065 -6.065 0.000) 8.577 3.906 ( 2.869 -2.869 0.000) 4.058 3.968 ( -2.449 2.449 0.000) 3.463 4.832 ( -2.307 2.307 0.000) 3.263 4.874 ( -3.794 3.794 0.000) 5.366 5.375 ( 9.588 -9.588 0.000) 13.559 5.378 ( -4.588 4.588 0.000) 6.489 5.446 ( -5.773 5.773 0.000) 8.165 5.513 ( -8.269 8.269 0.000) 11.694 5.920 ( 6.503 -6.503 0.000) 9.197 7.173 ( 9.424 -9.424 0.000) 13.328 7.200 ( -2.758 2.758 0.000) 3.900 11.177 ( -2.225 2.225 0.000) 3.146 11.302 ( 4.680 -4.680 0.000) 6.618 11.700 ( 1.933 -1.933 0.000) 2.734 12.001 ( 4.104 -4.104 0.000) 5.804 13.132 ( -7.753 7.753 0.000) 10.965 13.826 ( -1.605 1.605 0.000) 2.269 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 0.000 9.514) 9.514 1.449 ( -0.000 0.000 9.514) 9.514 1.628 ( 0.000 -0.000 -3.192) 3.192 1.736 ( 0.000 -0.000 -4.303) 4.303 1.736 ( 0.000 -0.000 -4.303) 4.303 2.204 ( -0.000 0.000 1.781) 1.781 2.296 ( -0.000 0.000 10.281) 10.281 2.470 ( -0.000 0.000 0.450) 0.450 2.470 ( -0.000 0.000 0.450) 0.450 3.258 ( -0.000 0.000 12.739) 12.739 3.258 ( -0.000 0.000 12.739) 12.739 3.268 ( 0.000 -0.000 -11.123) 11.123 3.801 ( -0.000 0.000 1.184) 1.184 3.801 ( -0.000 0.000 1.184) 1.184 3.903 ( -0.000 0.000 3.077) 3.077 4.819 ( 0.000 -0.000 -4.123) 4.123 4.866 ( 0.000 -0.000 -2.055) 2.055 4.866 ( 0.000 -0.000 -2.055) 2.055 5.087 ( 0.000 -0.000 -4.840) 4.840 5.087 ( 0.000 -0.000 -4.840) 4.840 6.320 ( -0.000 0.000 0.400) 0.400 6.320 ( -0.000 0.000 0.400) 0.400 6.681 ( -0.000 0.000 8.245) 8.245 7.562 ( -0.000 0.000 5.374) 5.374 11.027 ( 0.000 -0.000 -0.050) 0.050 11.821 ( -0.000 0.000 0.076) 0.076 11.821 ( -0.000 0.000 0.076) 0.076 11.901 ( -0.000 0.000 18.346) 18.346 12.756 ( 0.000 -0.000 -17.869) 17.869 13.842 ( 0.000 -0.000 -2.589) 2.589 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -0.733 0.733 7.229) 7.303 1.556 ( -0.714 0.714 6.456) 6.534 1.601 ( -0.023 0.023 -1.614) 1.614 1.685 ( -0.001 0.001 -4.837) 4.837 1.710 ( -2.387 2.387 -4.018) 5.247 2.249 ( -2.748 2.748 0.697) 3.949 2.330 ( 4.101 -4.101 4.600) 7.402 2.525 ( -4.329 4.329 0.448) 6.139 2.553 ( -6.116 6.116 1.209) 8.734 3.093 ( 4.977 -4.977 -6.470) 9.560 3.316 ( 4.769 -4.769 5.355) 8.611 3.379 ( -0.005 0.005 4.971) 4.971 3.772 ( 2.186 -2.186 4.511) 5.469 3.818 ( -0.926 0.926 0.908) 1.593 3.969 ( -2.299 2.299 -1.476) 3.571 4.776 ( 0.515 -0.515 -0.571) 0.926 4.840 ( 0.656 -0.656 -1.266) 1.570 4.920 ( -5.549 5.549 -2.573) 8.258 5.079 ( -3.076 3.076 -2.047) 4.808 5.082 ( -3.148 3.148 -1.912) 4.845 6.196 ( 9.698 -9.698 0.558) 13.727 6.290 ( 2.840 -2.840 0.080) 4.017 6.838 ( -6.179 6.179 3.761) 9.514 7.579 ( 2.642 -2.642 2.783) 4.659 11.039 ( -1.093 1.093 -0.059) 1.547 11.723 ( 7.052 -7.052 1.406) 10.071 11.813 ( 0.828 -0.828 0.071) 1.174 12.144 ( -1.157 1.157 15.571) 15.656 12.613 ( -5.603 5.603 -16.607) 18.401 13.815 ( 0.337 -0.337 -1.347) 1.429 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 1.348 -1.348 0.000) 1.906 1.596 ( -0.217 0.217 0.000) 0.306 1.618 ( 1.033 -1.033 0.000) 1.461 1.649 ( -1.699 1.699 0.000) 2.402 1.779 ( -4.881 4.881 0.000) 6.903 2.243 ( 5.612 -5.612 0.000) 7.936 2.347 ( -5.809 5.809 0.000) 8.216 2.651 ( -6.207 6.207 0.000) 8.778 2.738 ( -9.501 9.501 0.000) 13.437 2.924 ( 6.680 -6.680 0.000) 9.447 3.189 ( 8.071 -8.071 0.000) 11.415 3.364 ( 3.366 -3.366 0.000) 4.760 3.776 ( 1.892 -1.892 0.000) 2.676 3.863 ( -2.121 2.121 0.000) 3.000 3.974 ( -0.089 0.089 0.000) 0.125 4.767 ( -0.298 0.298 0.000) 0.421 4.816 ( 0.596 -0.596 0.000) 0.843 5.070 ( -8.918 8.918 0.000) 12.612 5.163 ( -4.698 4.698 0.000) 6.644 5.171 ( -5.678 5.678 0.000) 8.030 5.945 ( 12.648 -12.648 0.000) 17.888 6.200 ( 5.180 -5.180 0.000) 7.326 6.999 ( -6.040 6.040 0.000) 8.542 7.506 ( 5.270 -5.270 0.000) 7.452 11.073 ( -1.979 1.979 0.000) 2.798 11.568 ( 7.200 -7.200 0.000) 10.182 11.786 ( 1.548 -1.548 0.000) 2.189 12.195 ( 3.961 -3.961 0.000) 5.602 12.710 ( -10.602 10.602 0.000) 14.994 13.801 ( 0.210 -0.210 0.000) 0.297 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.634 ( 0.000 -0.000 -0.000) 0.000 1.634 ( 0.000 -0.000 -0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 2.423 ( -0.000 0.000 0.000) 0.000 2.475 ( -0.000 0.000 0.000) 0.000 2.475 ( -0.000 0.000 0.000) 0.000 3.107 ( -0.000 0.000 0.000) 0.000 3.414 ( -0.000 0.000 0.000) 0.000 3.414 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 0.000 0.000) 0.000 3.807 ( -0.000 0.000 0.000) 0.000 3.939 ( -0.000 0.000 0.000) 0.000 4.784 ( -0.000 0.000 0.000) 0.000 4.843 ( -0.000 0.000 0.000) 0.000 4.843 ( -0.000 0.000 0.000) 0.000 5.029 ( -0.000 0.000 0.000) 0.000 5.029 ( -0.000 0.000 0.000) 0.000 6.323 ( -0.000 0.000 0.000) 0.000 6.323 ( -0.000 0.000 0.000) 0.000 6.775 ( -0.000 0.000 0.000) 0.000 7.625 ( -0.000 0.000 0.000) 0.000 11.026 ( -0.000 0.000 0.000) 0.000 11.822 ( -0.000 0.000 0.000) 0.000 11.822 ( -0.000 0.000 0.000) 0.000 12.294 ( 0.000 -0.000 -0.000) 0.000 12.369 ( -0.000 0.000 0.000) 0.000 13.812 ( -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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.000 7.368 14.684) 16.429 1.010 ( -0.000 10.991 13.002) 17.025 1.586 ( -0.000 7.169 20.761) 21.964 1.802 ( 0.000 -2.082 -4.064) 4.567 1.876 ( 0.000 -0.818 -2.307) 2.447 1.897 ( 0.000 0.924 -1.260) 1.563 2.190 ( -0.000 9.237 2.178) 9.490 2.427 ( -0.000 0.218 7.010) 7.013 2.534 ( -0.000 7.149 12.891) 14.741 2.539 ( -0.000 3.019 11.968) 12.343 2.600 ( -0.000 9.246 2.466) 9.569 3.218 ( -0.000 -6.327 10.157) 11.967 3.525 ( 0.000 -5.640 1.013) 5.730 3.683 ( -0.000 2.335 3.964) 4.601 3.831 ( -0.000 6.787 6.307) 9.265 4.982 ( 0.000 -1.242 -2.649) 2.926 5.055 ( 0.000 3.274 -4.735) 5.757 5.333 ( 0.000 -5.551 -7.079) 8.996 5.470 ( 0.000 4.299 -10.104) 10.980 5.566 ( 0.000 8.372 -17.444) 19.349 5.882 ( 0.000 -12.322 8.637) 15.048 6.100 ( 0.000 -10.743 5.393) 12.021 6.447 ( -0.000 11.645 9.563) 15.068 7.248 ( -0.000 -0.540 4.347) 4.380 11.063 ( -0.000 2.916 -0.177) 2.921 11.229 ( -0.000 -1.839 8.418) 8.616 11.744 ( 0.000 -4.627 0.298) 4.636 11.829 ( -0.000 1.138 0.606) 1.289 13.418 ( 0.000 1.783 -8.391) 8.578 13.984 ( 0.000 -1.582 -3.318) 3.675 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -3.998 6.571 11.063) 13.474 1.254 ( -1.765 7.585 9.811) 12.526 1.736 ( -0.530 -2.001 -3.845) 4.367 1.824 ( -0.881 3.082 7.511) 8.166 1.833 ( 0.525 -1.228 -2.679) 2.993 1.914 ( 0.572 2.157 3.801) 4.408 2.344 ( -3.975 10.599 0.963) 11.360 2.529 ( -5.198 2.667 4.747) 7.527 2.721 ( -0.226 11.004 2.653) 11.321 2.748 ( -1.028 3.683 13.987) 14.501 2.752 ( -0.625 2.433 10.933) 11.218 3.235 ( 1.613 -4.917 6.150) 8.038 3.460 ( 3.384 -4.102 1.909) 5.650 3.765 ( -1.247 3.019 3.031) 4.456 3.955 ( 0.691 3.586 4.610) 5.882 4.960 ( -4.235 -1.128 -3.213) 5.434 5.007 ( -1.301 1.672 -8.599) 8.856 5.236 ( -0.917 -3.915 -1.960) 4.473 5.378 ( 3.914 4.373 -9.603) 11.254 5.534 ( -3.769 11.205 -12.810) 17.431 5.778 ( 6.743 -12.431 5.489) 15.170 6.046 ( -3.275 -12.617 4.251) 13.710 6.671 ( 3.404 10.838 11.124) 15.900 7.289 ( -1.286 -1.633 3.613) 4.168 11.105 ( -0.898 4.013 -0.354) 4.127 11.284 ( 0.572 -3.731 7.236) 8.161 11.709 ( -0.051 -3.776 2.132) 4.337 11.835 ( 4.042 2.095 1.334) 4.744 13.352 ( -3.005 1.174 -9.272) 9.817 13.924 ( 0.356 -1.909 -3.386) 3.903 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -3.181 4.057 6.778) 8.516 1.426 ( -1.043 4.139 6.224) 7.547 1.686 ( -1.191 -1.509 -3.375) 3.884 1.780 ( 0.654 -1.381 -2.652) 3.061 1.877 ( 0.740 2.336 0.889) 2.606 1.976 ( 1.671 -0.657 4.547) 4.888 2.529 ( -6.510 10.877 0.119) 12.677 2.698 ( -6.040 4.729 5.098) 9.211 2.818 ( -0.136 -4.365 2.296) 4.934 2.859 ( -2.251 5.053 2.480) 6.063 2.930 ( 2.537 2.325 10.914) 11.444 3.220 ( -0.515 -2.340 0.417) 2.432 3.421 ( 6.471 -0.170 5.153) 8.274 3.829 ( 0.068 3.834 0.467) 3.863 3.983 ( 1.877 -2.237 2.392) 3.775 4.961 ( -4.449 0.965 -6.317) 7.786 4.974 ( -5.540 0.008 -5.058) 7.502 5.228 ( 0.627 0.962 1.660) 2.019 5.291 ( 1.026 2.901 -5.187) 6.031 5.581 ( 2.620 2.871 -0.867) 3.982 5.606 ( 1.358 -4.018 -5.453) 6.908 5.983 ( -1.854 -10.462 2.817) 10.992 6.842 ( 6.849 6.810 11.447) 14.978 7.316 ( -1.909 -1.675 1.292) 2.850 11.158 ( -1.068 4.173 -0.644) 4.355 11.291 ( 0.805 -4.480 3.970) 6.040 11.710 ( 0.804 -2.499 4.727) 5.407 11.820 ( 6.491 2.276 2.567) 7.342 13.308 ( -5.954 0.583 -9.296) 11.054 13.868 ( -0.088 -1.375 -2.638) 2.977 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 1.255 0.000 1.255) 1.774 1.494 ( 2.099 -0.000 2.099) 2.969 1.661 ( -2.194 0.000 -2.194) 3.103 1.748 ( -0.974 -0.000 -0.974) 1.378 1.897 ( 1.209 0.000 1.209) 1.710 1.978 ( 2.454 -0.000 2.454) 3.471 2.713 ( -2.510 -0.000 -2.510) 3.550 2.717 ( -2.559 0.000 -2.559) 3.619 2.809 ( 0.626 0.000 0.626) 0.886 2.931 ( 1.141 0.000 1.141) 1.614 2.963 ( 3.627 -0.000 3.627) 5.129 3.217 ( -1.307 -0.000 -1.307) 1.848 3.414 ( 7.253 0.000 7.253) 10.257 3.858 ( -0.186 0.000 -0.186) 0.263 3.959 ( 2.318 0.000 2.318) 3.279 4.955 ( -5.730 -0.000 -5.730) 8.103 4.983 ( -5.590 -0.000 -5.590) 7.905 5.208 ( 0.587 0.000 0.587) 0.830 5.366 ( 2.852 -0.000 2.852) 4.033 5.433 ( 2.457 0.000 2.457) 3.475 5.632 ( -6.187 -0.000 -6.187) 8.749 5.943 ( 0.840 0.000 0.840) 1.188 6.909 ( 10.020 0.000 10.020) 14.170 7.324 ( -1.138 0.000 -1.138) 1.609 11.190 ( -0.915 0.000 -0.915) 1.294 11.276 ( 1.599 -0.000 1.599) 2.261 11.723 ( 3.507 0.000 3.507) 4.959 11.808 ( 5.330 -0.000 5.330) 7.537 13.292 ( -8.209 0.000 -8.209) 11.609 13.845 ( -1.289 0.000 -1.289) 1.823 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.000 3.884 12.151) 12.756 1.282 ( -0.000 6.436 11.194) 12.913 1.706 ( 0.000 -1.217 -4.290) 4.459 1.813 ( 0.000 -0.691 -3.285) 3.356 1.833 ( 0.000 1.361 -1.452) 1.990 1.995 ( -0.000 0.430 12.976) 12.983 2.236 ( -0.000 7.329 1.835) 7.555 2.496 ( -0.000 3.579 2.113) 4.156 2.592 ( -0.000 11.099 0.744) 11.124 2.887 ( -0.000 -1.616 13.783) 13.877 2.915 ( -0.000 1.130 17.834) 17.870 3.359 ( 0.000 -6.403 0.810) 6.454 3.572 ( 0.000 -6.931 3.090) 7.589 3.772 ( -0.000 2.282 3.716) 4.360 3.951 ( -0.000 5.436 4.014) 6.757 4.891 ( 0.000 0.076 -7.927) 7.927 4.916 ( 0.000 -1.018 -3.100) 3.263 5.213 ( 0.000 1.590 -9.461) 9.593 5.237 ( -0.000 11.028 -5.668) 12.400 5.257 ( 0.000 2.409 -8.776) 9.101 6.044 ( 0.000 -13.951 5.483) 14.989 6.184 ( 0.000 -9.571 2.186) 9.818 6.666 ( -0.000 12.558 9.795) 15.926 7.374 ( -0.000 -3.141 6.489) 7.209 11.058 ( -0.000 2.706 -0.234) 2.716 11.444 ( -0.000 -6.588 9.881) 11.876 11.784 ( -0.000 -2.693 4.100) 4.905 11.844 ( -0.000 2.170 0.646) 2.264 13.174 ( 0.000 4.007 -13.339) 13.928 13.903 ( 0.000 -1.225 -3.708) 3.905 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -1.885 3.000 8.480) 9.191 1.452 ( -0.329 4.022 7.814) 8.794 1.654 ( -0.333 -0.870 -3.277) 3.407 1.764 ( 0.223 -0.951 -3.430) 3.566 1.843 ( -0.469 3.298 -1.468) 3.641 2.084 ( 1.773 -3.175 7.271) 8.130 2.361 ( -3.797 8.946 0.616) 9.738 2.614 ( -4.757 6.653 3.148) 8.764 2.747 ( -2.455 11.401 1.383) 11.744 2.931 ( 0.126 -8.725 3.549) 9.420 3.089 ( 4.324 0.388 12.382) 13.121 3.267 ( -1.102 -6.886 -1.742) 7.188 3.554 ( 3.500 -1.509 6.497) 7.532 3.822 ( 2.327 2.981 2.321) 4.437 4.021 ( -0.932 0.348 1.216) 1.572 4.842 ( -1.833 2.077 -4.663) 5.423 4.885 ( -2.390 -0.964 -3.603) 4.430 5.182 ( -1.055 3.693 -5.263) 6.515 5.192 ( -2.287 2.947 -5.433) 6.591 5.338 ( -1.785 12.837 -3.731) 13.487 5.878 ( 8.718 -13.881 3.094) 16.681 6.104 ( -2.524 -11.393 1.090) 11.720 6.899 ( 0.660 10.647 8.801) 13.829 7.386 ( 0.916 -5.114 4.635) 6.962 11.096 ( -0.798 3.738 -0.385) 3.842 11.424 ( 1.024 -8.915 4.410) 9.999 11.818 ( 3.638 -0.302 5.861) 6.905 11.882 ( 0.884 1.208 5.045) 5.263 13.091 ( -4.267 4.192 -13.708) 14.956 13.850 ( 0.047 -1.216 -2.962) 3.202 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.336 0.286 3.672) 3.699 1.542 ( 1.572 1.187 4.100) 4.549 1.623 ( -0.688 -0.118 -1.993) 2.112 1.721 ( -0.690 -0.301 -2.483) 2.595 1.885 ( -1.264 3.352 0.049) 3.583 2.067 ( 3.428 -4.013 3.447) 6.304 2.531 ( -5.931 10.651 0.046) 12.192 2.778 ( -3.295 5.853 2.029) 7.016 2.792 ( 0.770 -11.139 -4.067) 11.884 2.918 ( -6.256 5.197 2.534) 8.519 3.018 ( 6.342 -4.890 -3.202) 8.624 3.256 ( 3.295 -1.829 4.139) 5.598 3.583 ( 5.492 -0.719 8.518) 10.160 3.861 ( 0.593 2.244 3.122) 3.890 4.008 ( 1.504 -1.713 -0.791) 2.412 4.844 ( -3.289 0.921 -4.081) 5.322 4.866 ( -2.951 0.557 -4.508) 5.417 5.165 ( -4.483 0.359 -2.622) 5.206 5.312 ( -5.139 9.794 1.049) 11.110 5.452 ( -1.157 8.478 -1.777) 8.739 5.645 ( 10.190 -10.918 0.857) 14.959 6.008 ( -0.435 -9.303 -0.154) 9.315 7.070 ( 3.331 6.288 8.252) 10.896 7.340 ( 1.845 -5.345 0.584) 5.684 11.145 ( -1.030 3.785 -0.436) 3.947 11.351 ( 1.058 -7.167 1.468) 7.392 11.810 ( 7.487 2.522 2.342) 8.241 11.944 ( 1.902 -2.979 8.913) 9.588 13.067 ( -8.545 3.782 -11.132) 14.534 13.818 ( -0.709 -0.347 -1.721) 1.894 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.037 -2.924 -0.566) 5.852 1.524 ( 4.900 -2.416 0.607) 5.497 1.631 ( -1.941 1.098 -0.602) 2.310 1.737 ( -2.791 1.473 -0.131) 3.159 1.915 ( -0.583 -1.577 0.458) 1.742 2.031 ( 3.624 0.141 1.764) 4.033 2.592 ( 1.017 -11.039 -4.688) 12.036 2.711 ( -4.299 10.282 -0.109) 11.146 2.791 ( 5.324 -8.318 -1.426) 9.979 2.882 ( 0.462 0.600 -1.439) 1.626 3.079 ( -1.504 1.696 4.918) 5.415 3.181 ( 6.118 -0.189 -2.584) 6.644 3.577 ( 6.565 -2.986 5.180) 8.880 3.893 ( 1.061 -2.984 2.194) 3.853 3.982 ( 0.905 2.921 -0.002) 3.058 4.851 ( -3.237 1.608 -3.485) 5.021 4.866 ( -4.388 0.826 -3.149) 5.464 5.232 ( -9.454 -1.951 1.083) 9.714 5.357 ( 5.178 -10.070 -1.524) 11.425 5.501 ( -4.223 4.925 1.231) 6.603 5.594 ( 1.956 9.725 1.785) 10.079 5.923 ( 2.296 -0.950 -1.608) 2.960 7.110 ( 7.913 -6.248 7.090) 12.325 7.275 ( 1.392 2.714 -3.172) 4.401 11.177 ( -0.997 -0.578 -0.276) 1.185 11.295 ( 1.958 -0.485 0.292) 2.038 11.768 ( 8.323 2.838 0.892) 8.839 11.956 ( 2.652 -4.501 5.364) 7.487 13.118 ( -10.784 2.437 -5.557) 12.374 13.824 ( -1.959 1.000 -0.532) 2.262 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 8.540 -5.369 0.000) 10.087 1.413 ( 7.559 -4.976 0.000) 9.050 1.671 ( -3.037 1.832 -0.000) 3.547 1.788 ( -3.005 1.560 -0.000) 3.386 1.886 ( 0.501 -3.176 -0.000) 3.215 1.999 ( 5.743 0.104 0.000) 5.744 2.441 ( 0.406 -9.986 -0.000) 9.995 2.617 ( 5.889 -7.362 -0.000) 9.427 2.816 ( 2.545 5.046 0.000) 5.652 2.837 ( 0.368 -7.248 -0.000) 7.258 2.960 ( 15.725 -3.298 0.000) 16.067 3.216 ( -1.385 4.106 0.000) 4.333 3.504 ( 5.943 -0.704 0.000) 5.984 3.836 ( 3.648 -3.258 0.000) 4.891 4.009 ( 0.385 0.226 0.000) 0.446 4.882 ( -2.814 2.029 -0.000) 3.470 4.920 ( -7.596 -0.759 -0.000) 7.634 5.218 ( 2.700 -2.641 0.000) 3.777 5.328 ( -11.010 -3.578 -0.000) 11.577 5.530 ( -8.586 -10.550 -0.000) 13.602 5.729 ( 4.473 14.200 0.000) 14.888 5.930 ( 3.792 10.535 0.000) 11.196 6.936 ( 9.583 -11.613 -0.000) 15.057 7.285 ( 3.084 4.405 0.000) 5.378 11.146 ( -0.620 -4.875 -0.000) 4.914 11.299 ( 4.317 5.293 0.000) 6.830 11.720 ( 6.019 2.599 0.000) 6.556 11.911 ( 2.109 -3.757 -0.000) 4.309 13.225 ( -10.601 0.482 -0.000) 10.612 13.867 ( -3.018 1.910 -0.000) 3.571 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -0.000 1.510 8.501) 8.634 1.498 ( -0.000 3.409 8.072) 8.762 1.625 ( 0.000 -0.292 -2.792) 2.807 1.731 ( 0.000 -0.481 -4.112) 4.140 1.773 ( 0.000 3.277 -3.402) 4.723 2.229 ( -0.000 -4.871 7.631) 9.053 2.268 ( -0.000 5.644 0.993) 5.730 2.537 ( -0.000 5.944 1.460) 6.121 2.616 ( -0.000 11.124 1.238) 11.192 3.072 ( 0.000 -10.942 -0.307) 10.946 3.265 ( -0.000 0.559 12.541) 12.554 3.283 ( 0.000 -4.833 -2.923) 5.648 3.679 ( -0.000 -4.234 6.610) 7.850 3.833 ( -0.000 2.689 1.577) 3.117 3.996 ( -0.000 3.016 -0.151) 3.020 4.784 ( 0.000 0.145 -1.806) 1.812 4.855 ( 0.000 -0.949 -2.126) 2.328 5.019 ( -0.000 8.933 -5.712) 10.603 5.093 ( 0.000 0.623 -5.594) 5.629 5.190 ( -0.000 9.538 -1.218) 9.615 6.124 ( 0.000 -13.353 1.951) 13.495 6.207 ( 0.000 -9.579 0.223) 9.582 6.854 ( -0.000 11.355 6.474) 13.071 7.508 ( -0.000 -4.735 4.885) 6.803 11.053 ( -0.000 2.449 -0.165) 2.454 11.596 ( 0.000 -12.302 3.288) 12.734 11.856 ( -0.000 3.064 0.422) 3.093 11.982 ( -0.000 0.690 13.616) 13.633 12.837 ( 0.000 6.082 -16.386) 17.478 13.832 ( 0.000 -0.860 -2.448) 2.595 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.328 0.192 4.830) 4.845 1.591 ( 1.058 1.463 4.370) 4.728 1.601 ( -0.140 0.046 -1.175) 1.184 1.682 ( -0.489 -0.215 -3.964) 4.000 1.804 ( -2.318 5.407 -1.531) 6.079 2.204 ( 3.166 -6.440 3.205) 7.860 2.371 ( -3.633 8.163 0.240) 8.938 2.664 ( -4.273 8.415 1.230) 9.518 2.776 ( -3.873 10.867 0.887) 11.571 2.892 ( 1.541 -12.113 -4.460) 13.000 3.144 ( 3.939 -10.228 -1.116) 11.017 3.365 ( 2.830 -0.480 5.223) 5.960 3.723 ( 1.564 -1.701 6.624) 7.016 3.874 ( 0.886 3.401 1.983) 4.035 4.001 ( -0.212 0.080 -2.571) 2.581 4.778 ( -0.782 0.665 -1.607) 1.907 4.823 ( 0.094 -0.948 -1.578) 1.843 5.074 ( -4.911 0.354 -2.340) 5.452 5.122 ( -4.907 10.976 -1.849) 12.165 5.314 ( 0.349 13.262 0.114) 13.267 5.917 ( 9.625 -14.175 0.666) 17.147 6.111 ( -2.584 -11.681 -0.070) 11.963 7.039 ( -0.831 10.448 3.358) 11.005 7.468 ( 2.548 -7.130 2.162) 7.874 11.089 ( -0.732 3.513 -0.164) 3.592 11.479 ( 0.650 -11.298 0.989) 11.360 11.866 ( 6.123 4.300 0.592) 7.505 12.108 ( 0.730 -4.208 10.143) 11.006 12.789 ( -6.467 7.844 -11.018) 14.991 13.802 ( -0.148 -0.723 -1.177) 1.389 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 3.385 -1.547 0.000) 3.722 1.596 ( 3.438 -1.074 0.000) 3.602 1.604 ( -0.793 0.476 -0.000) 0.925 1.685 ( -2.812 1.522 -0.000) 3.198 1.885 ( -2.727 3.696 0.000) 4.594 2.112 ( 4.073 -4.855 -0.000) 6.338 2.531 ( -5.670 10.563 0.000) 11.989 2.708 ( 1.988 -11.819 -0.000) 11.985 2.808 ( -2.892 7.316 0.000) 7.867 2.955 ( -8.429 7.450 -0.000) 11.250 2.963 ( 5.108 -11.225 -0.000) 12.333 3.308 ( 9.242 -1.660 0.000) 9.390 3.708 ( 3.649 -3.536 0.000) 5.081 3.933 ( -0.600 3.688 0.000) 3.737 3.960 ( 1.926 -1.574 0.000) 2.487 4.788 ( -1.395 1.505 0.000) 2.052 4.811 ( -1.381 -0.044 -0.000) 1.381 5.143 ( -9.672 -1.286 -0.000) 9.757 5.301 ( -6.981 9.102 0.000) 11.471 5.465 ( 1.421 14.784 0.000) 14.852 5.647 ( 11.229 -12.665 -0.000) 16.926 6.001 ( -0.287 -10.182 -0.000) 10.186 7.172 ( 0.012 8.786 0.000) 8.786 7.342 ( 5.433 -9.177 -0.000) 10.665 11.140 ( -1.003 3.703 0.000) 3.836 11.366 ( 0.896 -8.118 -0.000) 8.168 11.833 ( 8.848 4.187 0.000) 9.789 12.081 ( 2.735 -5.893 -0.000) 6.497 12.912 ( -10.751 6.084 -0.000) 12.353 13.798 ( -0.940 0.063 -0.000) 0.942 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -0.000 0.116 0.000) 0.116 1.607 ( 0.000 -0.106 0.000) 0.106 1.616 ( -0.000 0.616 0.000) 0.616 1.639 ( -0.000 0.333 -0.000) 0.333 1.707 ( -0.000 5.752 -0.000) 5.752 2.279 ( -0.000 5.026 0.000) 5.026 2.321 ( 0.000 -6.501 0.000) 6.501 2.555 ( -0.000 6.855 0.000) 6.855 2.634 ( -0.000 10.858 0.000) 10.858 2.996 ( 0.000 -9.493 0.000) 9.493 3.282 ( 0.000 -10.252 0.000) 10.252 3.417 ( -0.000 0.242 0.000) 0.242 3.789 ( 0.000 -1.565 0.000) 1.565 3.846 ( -0.000 3.244 0.000) 3.244 3.970 ( -0.000 1.845 0.000) 1.845 4.769 ( 0.000 -0.510 0.000) 0.510 4.831 ( 0.000 -1.043 0.000) 1.043 4.959 ( -0.000 9.818 0.000) 9.818 5.027 ( 0.000 -0.170 0.000) 0.170 5.176 ( -0.000 11.486 0.000) 11.486 6.144 ( 0.000 -12.885 0.000) 12.885 6.207 ( 0.000 -9.860 0.000) 9.860 6.930 ( -0.000 10.665 0.000) 10.665 7.566 ( 0.000 -5.216 0.000) 5.216 11.051 ( -0.000 2.335 0.000) 2.335 11.626 ( 0.000 -12.809 0.000) 12.809 11.861 ( -0.000 3.421 0.000) 3.421 12.241 ( 0.000 -4.467 -0.000) 4.467 12.555 ( -0.000 11.674 0.000) 11.674 13.803 ( 0.000 -0.704 0.000) 0.704 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.000 1.911 6.022) 6.318 1.562 ( -0.000 2.116 5.507) 5.899 1.616 ( -0.000 -0.493 -1.806) 1.872 1.714 ( -0.000 -1.041 -3.594) 3.741 1.869 ( 0.000 4.485 -1.492) 4.727 2.114 ( -0.000 -4.534 4.251) 6.216 2.450 ( 0.000 10.464 0.294) 10.468 2.720 ( -0.000 10.065 3.340) 10.605 2.799 ( 0.000 -12.831 -3.629) 13.334 2.850 ( -0.000 6.471 0.729) 6.512 3.103 ( -0.000 -8.701 -6.595) 10.918 3.281 ( 0.000 0.893 11.706) 11.740 3.653 ( 0.000 1.010 6.828) 6.902 3.904 ( -0.000 3.237 2.237) 3.935 4.003 ( 0.000 -1.995 -0.807) 2.152 4.803 ( -0.000 0.796 -2.936) 3.042 4.825 ( -0.000 -1.646 -2.029) 2.613 5.114 ( 0.000 1.215 -7.553) 7.650 5.244 ( 0.000 10.978 -1.324) 11.057 5.446 ( 0.000 10.426 1.167) 10.491 5.802 ( -0.000 -15.145 2.049) 15.283 5.961 ( -0.000 -9.083 -0.471) 9.095 7.111 ( -0.000 11.273 5.740) 12.650 7.363 ( -0.000 -7.960 3.291) 8.613 11.134 ( 0.000 4.359 -0.405) 4.378 11.358 ( -0.000 -7.855 1.275) 7.958 11.933 ( 0.000 -4.169 11.763) 12.480 11.952 ( 0.000 5.344 1.391) 5.522 12.950 ( -0.000 2.533 -13.024) 13.268 13.809 ( -0.000 -0.960 -1.948) 2.172 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 2.437 0.000 2.437) 3.446 1.601 ( -0.458 0.000 -0.458) 0.648 1.609 ( 2.265 -0.000 2.265) 3.204 1.678 ( -2.100 0.000 -2.100) 2.970 1.892 ( -0.983 0.000 -0.983) 1.391 2.104 ( 2.372 -0.000 2.372) 3.354 2.603 ( -1.784 -0.000 -1.784) 2.523 2.607 ( -1.967 0.000 -1.967) 2.781 2.855 ( 1.449 0.000 1.449) 2.049 2.902 ( -1.221 -0.000 -1.221) 1.727 2.948 ( -2.545 -0.000 -2.545) 3.600 3.361 ( 4.894 -0.000 4.894) 6.922 3.700 ( 3.605 0.000 3.605) 5.098 3.930 ( 2.627 0.000 2.627) 3.715 3.987 ( -1.337 -0.000 -1.337) 1.891 4.795 ( -1.188 -0.000 -1.188) 1.680 4.803 ( -1.727 0.000 -1.727) 2.442 5.073 ( -3.930 0.000 -3.930) 5.558 5.316 ( -2.961 -0.000 -2.961) 4.188 5.588 ( 4.906 -0.000 4.906) 6.939 5.634 ( 1.573 0.000 1.573) 2.225 5.912 ( -2.070 0.000 -2.070) 2.927 7.248 ( 4.265 0.000 4.265) 6.032 7.297 ( -0.116 -0.000 -0.116) 0.164 11.164 ( -0.266 0.000 -0.266) 0.376 11.313 ( 0.167 -0.000 0.167) 0.236 11.965 ( 5.703 0.000 5.703) 8.065 12.008 ( 2.703 -0.000 2.703) 3.823 12.886 ( -7.740 -0.000 -7.740) 10.946 13.792 ( -0.771 0.000 -0.771) 1.091 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -0.000 0.113 0.000) 0.113 1.605 ( 0.000 -0.107 0.000) 0.107 1.632 ( -0.000 0.717 0.000) 0.717 1.642 ( 0.000 -0.132 -0.000) 0.132 1.844 ( -0.000 5.235 0.000) 5.235 2.169 ( 0.000 -5.720 0.000) 5.720 2.453 ( -0.000 10.555 0.000) 10.555 2.728 ( 0.000 -13.336 0.000) 13.336 2.759 ( -0.000 10.994 0.000) 10.994 2.862 ( -0.000 6.963 0.000) 6.963 3.022 ( 0.000 -12.270 0.000) 12.270 3.422 ( -0.000 0.150 0.000) 0.150 3.748 ( 0.000 -1.519 0.000) 1.519 3.929 ( -0.000 3.647 0.000) 3.647 3.984 ( 0.000 -0.949 0.000) 0.949 4.774 ( -0.000 0.851 0.000) 0.851 4.801 ( 0.000 -1.463 0.000) 1.463 5.024 ( 0.000 -0.106 0.000) 0.106 5.216 ( -0.000 10.385 -0.000) 10.385 5.481 ( -0.000 15.130 0.000) 15.130 5.824 ( 0.000 -15.298 0.000) 15.298 5.947 ( 0.000 -10.549 0.000) 10.549 7.177 ( -0.000 11.024 0.000) 11.024 7.404 ( 0.000 -9.055 0.000) 9.055 11.130 ( -0.000 4.248 0.000) 4.248 11.371 ( 0.000 -8.686 0.000) 8.686 11.968 ( -0.000 5.983 0.000) 5.983 12.113 ( 0.000 -6.624 0.000) 6.624 12.759 ( -0.000 5.319 0.000) 5.319 13.787 ( 0.000 -0.571 0.000) 0.571 =================== 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 10.0 407.468 407.468 407.468 0.000 0.000 -0.000 3/30000 20.0 35.324 35.324 35.324 0.000 0.000 -0.000 3/30000 30.0 13.298 13.298 13.298 0.000 0.000 -0.000 3/30000 40.0 7.806 7.806 7.806 0.000 0.000 -0.000 3/30000 50.0 5.508 5.508 5.508 0.000 0.000 -0.000 3/30000 60.0 4.280 4.280 4.280 0.000 0.000 -0.000 3/30000 70.0 3.522 3.522 3.522 0.000 0.000 -0.000 3/30000 80.0 3.007 3.007 3.007 0.000 0.000 -0.000 3/30000 90.0 2.632 2.632 2.632 0.000 0.000 -0.000 3/30000 100.0 2.345 2.345 2.345 0.000 0.000 -0.000 3/30000 110.0 2.118 2.118 2.118 0.000 0.000 -0.000 3/30000 120.0 1.933 1.933 1.933 0.000 0.000 -0.000 3/30000 130.0 1.779 1.779 1.779 0.000 0.000 -0.000 3/30000 140.0 1.649 1.649 1.649 0.000 0.000 -0.000 3/30000 150.0 1.537 1.537 1.537 0.000 0.000 -0.000 3/30000 160.0 1.440 1.440 1.440 0.000 0.000 -0.000 3/30000 170.0 1.355 1.355 1.355 0.000 0.000 -0.000 3/30000 180.0 1.279 1.279 1.279 0.000 0.000 -0.000 3/30000 190.0 1.212 1.212 1.212 0.000 0.000 -0.000 3/30000 200.0 1.152 1.152 1.152 0.000 0.000 -0.000 3/30000 210.0 1.097 1.097 1.097 0.000 0.000 -0.000 3/30000 220.0 1.047 1.047 1.047 0.000 0.000 -0.000 3/30000 230.0 1.002 1.002 1.002 0.000 0.000 -0.000 3/30000 240.0 0.961 0.961 0.961 0.000 0.000 -0.000 3/30000 250.0 0.922 0.922 0.922 0.000 0.000 -0.000 3/30000 260.0 0.887 0.887 0.887 0.000 0.000 -0.000 3/30000 270.0 0.855 0.855 0.855 0.000 0.000 -0.000 3/30000 280.0 0.824 0.824 0.824 0.000 0.000 -0.000 3/30000 290.0 0.796 0.796 0.796 0.000 0.000 -0.000 3/30000 300.0 0.770 0.770 0.770 0.000 0.000 -0.000 3/30000 310.0 0.745 0.745 0.745 0.000 0.000 -0.000 3/30000 320.0 0.722 0.722 0.722 0.000 0.000 -0.000 3/30000 330.0 0.700 0.700 0.700 0.000 0.000 -0.000 3/30000 340.0 0.680 0.680 0.680 0.000 0.000 -0.000 3/30000 350.0 0.660 0.660 0.660 0.000 0.000 -0.000 3/30000 360.0 0.642 0.642 0.642 0.000 0.000 -0.000 3/30000 370.0 0.625 0.625 0.625 0.000 0.000 -0.000 3/30000 380.0 0.609 0.609 0.609 0.000 0.000 -0.000 3/30000 390.0 0.593 0.593 0.593 0.000 0.000 -0.000 3/30000 400.0 0.578 0.578 0.578 0.000 0.000 -0.000 3/30000 410.0 0.564 0.564 0.564 0.000 0.000 -0.000 3/30000 420.0 0.551 0.551 0.551 0.000 0.000 -0.000 3/30000 430.0 0.538 0.538 0.538 0.000 0.000 -0.000 3/30000 440.0 0.526 0.526 0.526 0.000 0.000 -0.000 3/30000 450.0 0.515 0.515 0.515 0.000 0.000 -0.000 3/30000 460.0 0.503 0.503 0.503 0.000 0.000 -0.000 3/30000 470.0 0.493 0.493 0.493 0.000 0.000 -0.000 3/30000 480.0 0.483 0.483 0.483 0.000 0.000 -0.000 3/30000 490.0 0.473 0.473 0.473 0.000 0.000 -0.000 3/30000 500.0 0.463 0.463 0.463 0.000 0.000 -0.000 3/30000 510.0 0.454 0.454 0.454 0.000 0.000 -0.000 3/30000 520.0 0.446 0.446 0.446 0.000 0.000 -0.000 3/30000 530.0 0.437 0.437 0.437 0.000 0.000 -0.000 3/30000 540.0 0.429 0.429 0.429 0.000 0.000 -0.000 3/30000 550.0 0.421 0.421 0.421 0.000 0.000 -0.000 3/30000 560.0 0.414 0.414 0.414 0.000 0.000 -0.000 3/30000 570.0 0.407 0.407 0.407 0.000 0.000 -0.000 3/30000 580.0 0.400 0.400 0.400 0.000 0.000 -0.000 3/30000 590.0 0.393 0.393 0.393 0.000 0.000 -0.000 3/30000 600.0 0.386 0.386 0.386 0.000 0.000 -0.000 3/30000 610.0 0.380 0.380 0.380 0.000 0.000 -0.000 3/30000 620.0 0.374 0.374 0.374 0.000 0.000 -0.000 3/30000 630.0 0.368 0.368 0.368 0.000 0.000 -0.000 3/30000 640.0 0.362 0.362 0.362 0.000 0.000 -0.000 3/30000 650.0 0.357 0.357 0.357 0.000 0.000 -0.000 3/30000 660.0 0.351 0.351 0.351 0.000 0.000 -0.000 3/30000 670.0 0.346 0.346 0.346 0.000 0.000 -0.000 3/30000 680.0 0.341 0.341 0.341 0.000 0.000 -0.000 3/30000 690.0 0.336 0.336 0.336 0.000 0.000 -0.000 3/30000 700.0 0.331 0.331 0.331 0.000 0.000 -0.000 3/30000 710.0 0.327 0.327 0.327 0.000 0.000 -0.000 3/30000 720.0 0.322 0.322 0.322 0.000 0.000 -0.000 3/30000 730.0 0.318 0.318 0.318 0.000 0.000 -0.000 3/30000 740.0 0.313 0.313 0.313 0.000 0.000 -0.000 3/30000 750.0 0.309 0.309 0.309 0.000 0.000 -0.000 3/30000 760.0 0.305 0.305 0.305 0.000 0.000 -0.000 3/30000 770.0 0.301 0.301 0.301 0.000 0.000 -0.000 3/30000 780.0 0.297 0.297 0.297 0.000 0.000 -0.000 3/30000 790.0 0.294 0.294 0.294 0.000 0.000 -0.000 3/30000 800.0 0.290 0.290 0.290 0.000 0.000 -0.000 3/30000 810.0 0.286 0.286 0.286 0.000 0.000 -0.000 3/30000 820.0 0.283 0.283 0.283 0.000 0.000 -0.000 3/30000 830.0 0.280 0.280 0.280 0.000 0.000 -0.000 3/30000 840.0 0.276 0.276 0.276 0.000 0.000 -0.000 3/30000 850.0 0.273 0.273 0.273 0.000 0.000 -0.000 3/30000 860.0 0.270 0.270 0.270 0.000 0.000 -0.000 3/30000 870.0 0.267 0.267 0.267 0.000 0.000 -0.000 3/30000 880.0 0.264 0.264 0.264 0.000 0.000 -0.000 3/30000 890.0 0.261 0.261 0.261 0.000 0.000 -0.000 3/30000 900.0 0.258 0.258 0.258 0.000 0.000 -0.000 3/30000 910.0 0.255 0.255 0.255 0.000 0.000 -0.000 3/30000 920.0 0.252 0.252 0.252 0.000 0.000 -0.000 3/30000 930.0 0.250 0.250 0.250 0.000 0.000 -0.000 3/30000 940.0 0.247 0.247 0.247 0.000 0.000 -0.000 3/30000 950.0 0.244 0.244 0.244 0.000 0.000 -0.000 3/30000 960.0 0.242 0.242 0.242 0.000 0.000 -0.000 3/30000 970.0 0.239 0.239 0.239 0.000 0.000 -0.000 3/30000 980.0 0.237 0.237 0.237 0.000 0.000 -0.000 3/30000 990.0 0.234 0.234 0.234 0.000 0.000 -0.000 3/30000 1000.0 0.232 0.232 0.232 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 00:21:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|