----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:21:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.527464515000000 4.527464515000000 b 4.527464515000000 0.000000000000000 4.527464515000000 c 4.527464515000000 4.527464515000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *4 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *5 F 0.21895495852817 0.78104504147183 0.21895495852817 18.998 6 F 0.78104504147183 0.21895495852817 0.21895495852817 18.998 7 F 0.21895495852817 0.21895495852817 0.78104504147183 18.998 8 F 0.78104504147183 0.78104504147183 0.21895495852817 18.998 9 F 0.78104504147183 0.21895495852817 0.78104504147183 18.998 10 F 0.21895495852817 0.78104504147183 0.78104504147183 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.054929030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.054929030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.054929030000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 *13 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 4 14 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 4 15 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 4 16 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 4 *17 F 0.50000000000000 0.71895495852817 0.00000000000000 18.998 > 5 18 F 0.21895495852817 0.00000000000000 0.00000000000000 18.998 > 6 19 F 0.50000000000000 0.00000000000000 0.71895495852817 18.998 > 7 20 F 0.00000000000000 0.00000000000000 0.78104504147183 18.998 > 8 21 F 0.50000000000000 0.28104504147183 0.00000000000000 18.998 > 9 22 F 0.78104504147183 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.50000000000000 0.21895495852817 0.50000000000000 18.998 > 5 24 F 0.21895495852817 0.50000000000000 0.50000000000000 18.998 > 6 25 F 0.50000000000000 0.50000000000000 0.21895495852817 18.998 > 7 26 F 0.00000000000000 0.50000000000000 0.28104504147183 18.998 > 8 27 F 0.50000000000000 0.78104504147183 0.50000000000000 18.998 > 9 28 F 0.78104504147183 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.00000000000000 0.71895495852817 0.50000000000000 18.998 > 5 30 F 0.71895495852817 0.00000000000000 0.50000000000000 18.998 > 6 31 F 0.00000000000000 0.00000000000000 0.21895495852817 18.998 > 7 32 F 0.50000000000000 0.00000000000000 0.28104504147183 18.998 > 8 33 F 0.00000000000000 0.28104504147183 0.50000000000000 18.998 > 9 34 F 0.28104504147183 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.00000000000000 0.21895495852817 0.00000000000000 18.998 > 5 36 F 0.71895495852817 0.50000000000000 0.00000000000000 18.998 > 6 37 F 0.00000000000000 0.50000000000000 0.71895495852817 18.998 > 7 38 F 0.50000000000000 0.50000000000000 0.78104504147183 18.998 > 8 39 F 0.00000000000000 0.78104504147183 0.00000000000000 18.998 > 9 40 F 0.28104504147183 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.054929030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.054929030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.054929030000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 *13 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 4 14 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 4 15 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 4 16 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 4 *17 F 0.50000000000000 0.71895495852817 0.00000000000000 18.998 > 5 18 F 0.21895495852817 0.00000000000000 0.00000000000000 18.998 > 6 19 F 0.50000000000000 0.00000000000000 0.71895495852817 18.998 > 7 20 F 0.00000000000000 0.00000000000000 0.78104504147183 18.998 > 8 21 F 0.50000000000000 0.28104504147183 0.00000000000000 18.998 > 9 22 F 0.78104504147183 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.50000000000000 0.21895495852817 0.50000000000000 18.998 > 5 24 F 0.21895495852817 0.50000000000000 0.50000000000000 18.998 > 6 25 F 0.50000000000000 0.50000000000000 0.21895495852817 18.998 > 7 26 F 0.00000000000000 0.50000000000000 0.28104504147183 18.998 > 8 27 F 0.50000000000000 0.78104504147183 0.50000000000000 18.998 > 9 28 F 0.78104504147183 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.00000000000000 0.71895495852817 0.50000000000000 18.998 > 5 30 F 0.71895495852817 0.00000000000000 0.50000000000000 18.998 > 6 31 F 0.00000000000000 0.00000000000000 0.21895495852817 18.998 > 7 32 F 0.50000000000000 0.00000000000000 0.28104504147183 18.998 > 8 33 F 0.00000000000000 0.28104504147183 0.50000000000000 18.998 > 9 34 F 0.28104504147183 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.00000000000000 0.21895495852817 0.00000000000000 18.998 > 5 36 F 0.71895495852817 0.50000000000000 0.00000000000000 18.998 > 6 37 F 0.00000000000000 0.50000000000000 0.71895495852817 18.998 > 7 38 F 0.50000000000000 0.50000000000000 0.78104504147183 18.998 > 8 39 F 0.00000000000000 0.78104504147183 0.00000000000000 18.998 > 9 40 F 0.28104504147183 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 -------------------------- Born effective charges -------------------------- 1 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 2 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 3 K 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 4 Rh 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 5 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 6 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 7 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 8 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 9 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 10 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 ---------------------------------------------------------------------------- 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): 0.001 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 17:21:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:21:50]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.527464515000000 4.527464515000000 b 4.527464515000000 0.000000000000000 4.527464515000000 c 4.527464515000000 4.527464515000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 5 F 0.21895495852817 0.78104504147183 0.21895495852817 18.998 6 F 0.78104504147183 0.21895495852817 0.21895495852817 18.998 7 F 0.21895495852817 0.21895495852817 0.78104504147183 18.998 8 F 0.78104504147183 0.78104504147183 0.21895495852817 18.998 9 F 0.78104504147183 0.21895495852817 0.78104504147183 18.998 10 F 0.21895495852817 0.78104504147183 0.78104504147183 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.054929030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.054929030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.054929030000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 13 14 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 13 15 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 13 16 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 13 17 F 0.50000000000000 0.71895495852817 0.00000000000000 18.998 > 17 18 F 0.21895495852817 0.00000000000000 0.00000000000000 18.998 > 18 19 F 0.50000000000000 0.00000000000000 0.71895495852817 18.998 > 19 20 F 0.00000000000000 0.00000000000000 0.78104504147183 18.998 > 20 21 F 0.50000000000000 0.28104504147183 0.00000000000000 18.998 > 21 22 F 0.78104504147183 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.50000000000000 0.21895495852817 0.50000000000000 18.998 > 17 24 F 0.21895495852817 0.50000000000000 0.50000000000000 18.998 > 18 25 F 0.50000000000000 0.50000000000000 0.21895495852817 18.998 > 19 26 F 0.00000000000000 0.50000000000000 0.28104504147183 18.998 > 20 27 F 0.50000000000000 0.78104504147183 0.50000000000000 18.998 > 21 28 F 0.78104504147183 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.00000000000000 0.71895495852817 0.50000000000000 18.998 > 17 30 F 0.71895495852817 0.00000000000000 0.50000000000000 18.998 > 18 31 F 0.00000000000000 0.00000000000000 0.21895495852817 18.998 > 19 32 F 0.50000000000000 0.00000000000000 0.28104504147183 18.998 > 20 33 F 0.00000000000000 0.28104504147183 0.50000000000000 18.998 > 21 34 F 0.28104504147183 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.00000000000000 0.21895495852817 0.00000000000000 18.998 > 17 36 F 0.71895495852817 0.50000000000000 0.00000000000000 18.998 > 18 37 F 0.00000000000000 0.50000000000000 0.71895495852817 18.998 > 19 38 F 0.50000000000000 0.50000000000000 0.78104504147183 18.998 > 20 39 F 0.00000000000000 0.78104504147183 0.00000000000000 18.998 > 21 40 F 0.28104504147183 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 -------------------------- Born effective charges -------------------------- 1 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 2 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 3 K 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 4 Rh 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 5 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 6 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 7 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 8 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 9 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 10 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000101 (xxx) -0.00000101 (xxx) -0.00000101 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 17:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:21:52]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.527464515000000 4.527464515000000 b 4.527464515000000 0.000000000000000 4.527464515000000 c 4.527464515000000 4.527464515000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 5 F 0.21895495852817 0.78104504147183 0.21895495852817 18.998 6 F 0.78104504147183 0.21895495852817 0.21895495852817 18.998 7 F 0.21895495852817 0.21895495852817 0.78104504147183 18.998 8 F 0.78104504147183 0.78104504147183 0.21895495852817 18.998 9 F 0.78104504147183 0.21895495852817 0.78104504147183 18.998 10 F 0.21895495852817 0.78104504147183 0.78104504147183 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.054929030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.054929030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.054929030000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 13 14 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 13 15 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 13 16 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 13 17 F 0.50000000000000 0.71895495852817 0.00000000000000 18.998 > 17 18 F 0.21895495852817 0.00000000000000 0.00000000000000 18.998 > 18 19 F 0.50000000000000 0.00000000000000 0.71895495852817 18.998 > 19 20 F 0.00000000000000 0.00000000000000 0.78104504147183 18.998 > 20 21 F 0.50000000000000 0.28104504147183 0.00000000000000 18.998 > 21 22 F 0.78104504147183 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.50000000000000 0.21895495852817 0.50000000000000 18.998 > 17 24 F 0.21895495852817 0.50000000000000 0.50000000000000 18.998 > 18 25 F 0.50000000000000 0.50000000000000 0.21895495852817 18.998 > 19 26 F 0.00000000000000 0.50000000000000 0.28104504147183 18.998 > 20 27 F 0.50000000000000 0.78104504147183 0.50000000000000 18.998 > 21 28 F 0.78104504147183 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.00000000000000 0.71895495852817 0.50000000000000 18.998 > 17 30 F 0.71895495852817 0.00000000000000 0.50000000000000 18.998 > 18 31 F 0.00000000000000 0.00000000000000 0.21895495852817 18.998 > 19 32 F 0.50000000000000 0.00000000000000 0.28104504147183 18.998 > 20 33 F 0.00000000000000 0.28104504147183 0.50000000000000 18.998 > 21 34 F 0.28104504147183 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.00000000000000 0.21895495852817 0.00000000000000 18.998 > 17 36 F 0.71895495852817 0.50000000000000 0.00000000000000 18.998 > 18 37 F 0.00000000000000 0.50000000000000 0.71895495852817 18.998 > 19 38 F 0.50000000000000 0.50000000000000 0.78104504147183 18.998 > 20 39 F 0.00000000000000 0.78104504147183 0.00000000000000 18.998 > 21 40 F 0.28104504147183 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 0.0000000 0.0000000 0.0000000 2.5330602 -------------------------- Born effective charges -------------------------- 1 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 2 Cs 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 0.0000000 0.0000000 0.0000000 1.3550492 3 K 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 0.0000000 0.0000000 0.0000000 1.3868272 4 Rh 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 0.0000000 0.0000000 0.0000000 2.2940401 5 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 6 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 7 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 8 F -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 9 F -0.7316758 0.0000000 0.0000000 0.0000000 -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 10 F -1.7321313 0.0000000 0.0000000 0.0000000 -0.7316758 0.0000000 0.0000000 0.0000000 -0.7316758 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000101 (xxx) -0.00000101 (xxx) -0.00000101 (xxx) 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 1.64e-04 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 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 7.703 ( 0.000 0.000 0.000) 0.000 7.703 ( 0.000 0.000 0.000) 0.000 7.703 ( 0.000 0.000 0.000) 0.000 14.950 ( 0.000 0.000 0.000) 0.000 14.950 ( 0.000 0.000 0.000) 0.000 15.372 ( 0.000 0.000 0.000) 0.000 15.372 ( 0.000 0.000 0.000) 0.000 15.372 ( 0.000 0.000 0.000) 0.000 16.086 ( 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 1.64e-04 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| 0.471 ( -13.529 13.529 13.529) 23.433 0.471 ( -13.529 13.529 13.529) 23.433 0.596 ( -17.417 17.417 17.417) 30.167 1.488 ( -2.515 2.515 2.515) 4.356 1.498 ( -3.138 3.138 3.138) 5.436 1.498 ( -3.138 3.138 3.138) 5.436 1.700 ( 0.576 -0.576 -0.576) 0.998 1.700 ( 0.576 -0.576 -0.576) 0.998 1.701 ( 0.524 -0.524 -0.524) 0.908 2.038 ( -2.824 2.824 2.824) 4.891 2.038 ( -2.824 2.824 2.824) 4.891 2.758 ( -0.364 0.364 0.364) 0.630 5.095 ( 0.444 -0.444 -0.444) 0.768 5.095 ( 0.444 -0.444 -0.444) 0.768 5.306 ( 0.090 -0.090 -0.090) 0.156 5.306 ( 0.090 -0.090 -0.090) 0.156 5.320 ( -0.464 0.464 0.464) 0.804 5.837 ( 0.198 -0.198 -0.198) 0.342 6.061 ( 0.361 -0.361 -0.361) 0.626 6.084 ( -0.973 0.973 0.973) 1.684 6.084 ( -0.973 0.973 0.973) 1.684 7.684 ( 1.088 -1.088 -1.088) 1.884 7.684 ( 1.088 -1.088 -1.088) 1.884 7.730 ( 0.221 -0.221 -0.221) 0.382 14.944 ( 0.334 -0.334 -0.334) 0.579 14.944 ( 0.334 -0.334 -0.334) 0.579 15.371 ( 0.077 -0.077 -0.077) 0.133 15.371 ( 0.077 -0.077 -0.077) 0.133 16.083 ( 0.123 -0.123 -0.123) 0.213 16.599 ( 1.601 -1.601 -1.601) 2.774 ======================= 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 1.64e-04 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| 0.875 ( -10.633 10.633 10.633) 18.416 0.875 ( -10.633 10.633 10.633) 18.416 1.129 ( -14.267 14.267 14.267) 24.711 1.597 ( -3.832 3.832 3.832) 6.637 1.636 ( -4.671 4.671 4.671) 8.091 1.636 ( -4.671 4.671 4.671) 8.091 1.674 ( 0.843 -0.843 -0.843) 1.460 1.674 ( 0.843 -0.843 -0.843) 1.460 1.681 ( 0.548 -0.548 -0.548) 0.949 2.175 ( -5.374 5.374 5.374) 9.309 2.175 ( -5.374 5.374 5.374) 9.309 2.792 ( -1.943 1.943 1.943) 3.366 5.071 ( 1.061 -1.061 -1.061) 1.838 5.071 ( 1.061 -1.061 -1.061) 1.838 5.305 ( -0.008 0.008 0.008) 0.014 5.305 ( -0.008 0.008 0.008) 0.014 5.312 ( 1.397 -1.397 -1.397) 2.419 5.845 ( -0.905 0.905 0.905) 1.567 6.045 ( 0.597 -0.597 -0.597) 1.034 6.126 ( -1.407 1.407 1.407) 2.437 6.126 ( -1.407 1.407 1.407) 2.437 7.636 ( 1.737 -1.737 -1.737) 3.008 7.636 ( 1.737 -1.737 -1.737) 3.008 7.722 ( 0.223 -0.223 -0.223) 0.386 14.930 ( 0.461 -0.461 -0.461) 0.798 14.930 ( 0.461 -0.461 -0.461) 0.798 15.367 ( 0.199 -0.199 -0.199) 0.344 15.367 ( 0.199 -0.199 -0.199) 0.344 16.079 ( 0.146 -0.146 -0.146) 0.252 16.526 ( 2.684 -2.684 -2.684) 4.649 ======================= 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 1.64e-04 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| 1.168 ( -7.103 7.103 7.103) 12.302 1.168 ( -7.103 7.103 7.103) 12.302 1.509 ( -8.265 8.265 8.265) 14.316 1.629 ( 1.534 -1.534 -1.534) 2.657 1.629 ( 1.534 -1.534 -1.534) 2.657 1.671 ( -0.045 0.045 0.045) 0.078 1.724 ( -3.600 3.600 3.600) 6.235 1.801 ( -4.632 4.632 4.632) 8.022 1.801 ( -4.632 4.632 4.632) 8.022 2.379 ( -6.535 6.535 6.535) 11.319 2.379 ( -6.535 6.535 6.535) 11.319 2.906 ( -5.021 5.021 5.021) 8.697 5.026 ( 1.583 -1.583 -1.583) 2.741 5.026 ( 1.583 -1.583 -1.583) 2.741 5.215 ( 4.282 -4.282 -4.282) 7.417 5.308 ( -0.170 0.170 0.170) 0.294 5.308 ( -0.170 0.170 0.170) 0.294 5.900 ( -2.191 2.191 2.191) 3.795 6.024 ( 0.614 -0.614 -0.614) 1.063 6.170 ( -1.194 1.194 1.194) 2.067 6.170 ( -1.194 1.194 1.194) 2.067 7.577 ( 1.685 -1.685 -1.685) 2.919 7.577 ( 1.685 -1.685 -1.685) 2.919 7.717 ( 0.060 -0.060 -0.060) 0.103 14.916 ( 0.373 -0.373 -0.373) 0.646 14.916 ( 0.373 -0.373 -0.373) 0.646 15.358 ( 0.281 -0.281 -0.281) 0.487 15.358 ( 0.281 -0.281 -0.281) 0.487 16.076 ( 0.017 -0.017 -0.017) 0.029 16.432 ( 2.863 -2.863 -2.863) 4.959 ======================= 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 1.64e-04 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| 1.357 ( -4.469 4.469 4.469) 7.740 1.357 ( -4.469 4.469 4.469) 7.740 1.569 ( 2.064 -2.064 -2.064) 3.576 1.569 ( 2.064 -2.064 -2.064) 3.576 1.674 ( -1.876 1.876 1.876) 3.250 1.689 ( -1.198 1.198 1.198) 2.074 1.822 ( -2.131 2.131 2.131) 3.691 1.926 ( -2.695 2.695 2.695) 4.668 1.926 ( -2.695 2.695 2.695) 4.668 2.574 ( -4.647 4.647 4.647) 8.049 2.574 ( -4.647 4.647 4.647) 8.049 3.097 ( -5.564 5.564 5.564) 9.637 4.975 ( 1.315 -1.315 -1.315) 2.278 4.975 ( 1.315 -1.315 -1.315) 2.278 5.060 ( 4.334 -4.334 -4.334) 7.506 5.314 ( -0.168 0.168 0.168) 0.292 5.314 ( -0.168 0.168 0.168) 0.292 5.969 ( -1.701 1.701 1.701) 2.946 6.007 ( 0.388 -0.388 -0.388) 0.672 6.201 ( -0.622 0.622 0.622) 1.078 6.201 ( -0.622 0.622 0.622) 1.078 7.531 ( 1.001 -1.001 -1.001) 1.734 7.531 ( 1.001 -1.001 -1.001) 1.734 7.717 ( -0.042 0.042 0.042) 0.073 14.907 ( 0.190 -0.190 -0.190) 0.329 14.907 ( 0.190 -0.190 -0.190) 0.329 15.350 ( 0.211 -0.211 -0.211) 0.366 15.350 ( 0.211 -0.211 -0.211) 0.366 16.078 ( -0.137 0.137 0.137) 0.237 16.349 ( 1.942 -1.942 -1.942) 3.364 ======================= 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 1.64e-04 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| 1.460 ( 0.000 -0.000 -0.000) 0.000 1.460 ( 0.000 -0.000 -0.000) 0.000 1.505 ( -0.000 0.000 0.000) 0.000 1.505 ( -0.000 0.000 0.000) 0.000 1.700 ( -0.000 0.000 0.000) 0.000 1.710 ( 0.000 -0.000 -0.000) 0.000 1.858 ( -0.000 0.000 0.000) 0.000 1.972 ( -0.000 0.000 0.000) 0.000 1.972 ( -0.000 0.000 0.000) 0.000 2.655 ( 0.000 -0.000 -0.000) 0.000 2.655 ( 0.000 -0.000 -0.000) 0.000 3.202 ( 0.000 -0.000 -0.000) 0.000 4.951 ( -0.000 0.000 0.000) 0.000 4.951 ( -0.000 0.000 0.000) 0.000 4.979 ( -0.000 0.000 0.000) 0.000 5.317 ( -0.000 0.000 0.000) 0.000 5.317 ( -0.000 0.000 0.000) 0.000 5.999 ( -0.000 0.000 0.000) 0.000 6.000 ( -0.000 0.000 0.000) 0.000 6.211 ( -0.000 0.000 0.000) 0.000 6.211 ( -0.000 0.000 0.000) 0.000 7.514 ( -0.000 0.000 0.000) 0.000 7.514 ( -0.000 0.000 0.000) 0.000 7.718 ( -0.000 0.000 0.000) 0.000 14.903 ( -0.000 0.000 0.000) 0.000 14.903 ( -0.000 0.000 0.000) 0.000 15.346 ( -0.000 0.000 0.000) 0.000 15.346 ( -0.000 0.000 0.000) 0.000 16.081 ( -0.000 0.000 0.000) 0.000 16.315 ( -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 1.64e-04 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| 0.332 ( -0.000 0.000 14.828) 14.828 0.332 ( -0.000 0.000 14.828) 14.828 0.887 ( -0.000 0.000 35.481) 35.481 1.465 ( -0.000 0.000 1.860) 1.860 1.532 ( -0.000 0.000 7.348) 7.348 1.532 ( -0.000 0.000 7.348) 7.348 1.676 ( 0.000 -0.000 -3.024) 3.024 1.708 ( 0.000 -0.000 -0.153) 0.153 1.708 ( 0.000 -0.000 -0.153) 0.153 1.978 ( 0.000 -0.000 -1.054) 1.054 1.978 ( 0.000 -0.000 -1.054) 1.054 2.903 ( -0.000 0.000 13.039) 13.039 5.106 ( -0.000 0.000 0.310) 0.310 5.106 ( -0.000 0.000 0.310) 0.310 5.286 ( 0.000 -0.000 -1.979) 1.979 5.286 ( 0.000 -0.000 -1.979) 1.979 5.384 ( -0.000 0.000 6.619) 6.619 5.737 ( 0.000 -0.000 -9.812) 9.812 6.078 ( -0.000 0.000 0.960) 0.960 6.078 ( -0.000 0.000 0.960) 0.960 6.083 ( -0.000 0.000 1.392) 1.392 7.702 ( 0.000 -0.000 -0.082) 0.082 7.702 ( 0.000 -0.000 -0.082) 0.082 7.707 ( 0.000 -0.000 -1.709) 1.709 14.950 ( 0.000 -0.000 -0.024) 0.024 14.962 ( -0.000 0.000 1.147) 1.147 15.372 ( 0.000 -0.000 -0.057) 0.057 15.372 ( 0.000 -0.000 -0.057) 0.057 16.082 ( 0.000 -0.000 -0.359) 0.359 16.568 ( 0.000 -0.000 -5.255) 5.255 ======================= 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 1.64e-04 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| 0.655 ( -12.095 12.095 10.400) 20.018 0.694 ( -14.373 14.373 9.559) 22.462 1.254 ( -1.635 1.635 27.010) 27.109 1.531 ( -3.545 3.545 2.387) 5.552 1.634 ( 0.014 -0.014 -3.646) 3.646 1.641 ( -1.714 1.714 7.916) 8.279 1.646 ( -1.894 1.894 6.795) 7.304 1.700 ( 0.758 -0.758 0.832) 1.357 1.705 ( 0.268 -0.268 1.516) 1.563 2.015 ( -4.539 4.539 -1.396) 6.569 2.067 ( -7.998 7.998 -2.013) 11.489 2.992 ( 5.904 -5.904 17.592) 19.473 5.086 ( 1.778 -1.778 -0.113) 2.517 5.100 ( 0.902 -0.902 0.296) 1.309 5.242 ( 0.437 -0.437 -4.192) 4.237 5.267 ( -0.693 0.693 -2.577) 2.758 5.448 ( 2.426 -2.426 7.780) 8.503 5.694 ( -6.517 6.517 -11.477) 14.720 6.068 ( 1.219 -1.219 0.941) 1.964 6.105 ( -1.162 1.162 1.319) 2.107 6.125 ( -1.198 1.198 2.056) 2.664 7.653 ( 2.280 -2.280 -0.276) 3.236 7.683 ( 1.572 -1.572 -0.044) 2.224 7.719 ( -0.374 0.374 -0.187) 0.562 14.944 ( 0.440 -0.440 0.010) 0.622 14.955 ( 1.623 -1.623 1.636) 2.819 15.369 ( 0.146 -0.146 -0.107) 0.233 15.371 ( 0.065 -0.065 0.111) 0.144 16.076 ( 0.021 -0.021 -0.581) 0.581 16.499 ( 0.092 -0.092 -7.262) 7.263 ======================= 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 1.64e-04 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| 1.007 ( -10.286 10.286 6.862) 16.083 1.069 ( -10.903 10.903 6.149) 16.600 1.542 ( -1.758 1.758 14.552) 14.763 1.586 ( -0.528 0.528 -2.308) 2.425 1.650 ( -2.986 2.986 1.379) 4.442 1.677 ( -0.764 0.764 0.803) 1.346 1.684 ( 0.133 -0.133 0.278) 0.336 1.790 ( -2.048 2.048 8.589) 9.064 1.813 ( -2.313 2.313 8.823) 9.410 2.149 ( -8.971 8.971 -1.406) 12.764 2.256 ( -10.936 10.936 -1.765) 15.567 3.055 ( 5.180 -5.180 15.797) 17.412 5.030 ( 1.973 -1.973 -2.062) 3.470 5.071 ( 1.907 -1.907 0.051) 2.698 5.181 ( 0.338 -0.338 -5.650) 5.671 5.262 ( -1.421 1.421 -2.617) 3.299 5.433 ( 4.414 -4.414 4.530) 7.713 5.758 ( -7.409 7.409 -6.272) 12.212 6.049 ( 1.366 -1.366 1.014) 2.181 6.151 ( -1.419 1.419 1.480) 2.493 6.173 ( -0.962 0.962 1.951) 2.379 7.604 ( 2.513 -2.513 1.289) 3.781 7.636 ( 2.534 -2.534 0.054) 3.583 7.723 ( 0.128 -0.128 0.684) 0.707 14.932 ( 0.643 -0.643 0.083) 0.913 14.937 ( 1.593 -1.593 1.658) 2.798 15.363 ( 0.294 -0.294 -0.167) 0.448 15.370 ( 0.375 -0.375 0.646) 0.835 16.070 ( -0.131 0.131 -0.692) 0.717 16.407 ( 0.402 -0.402 -7.928) 7.948 ======================= 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 1.64e-04 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| 1.250 ( -6.579 6.579 3.891) 10.085 1.309 ( -6.326 6.326 3.727) 9.692 1.516 ( 0.117 -0.117 -5.855) 5.858 1.626 ( 2.221 -2.221 -0.132) 3.144 1.689 ( -0.226 0.226 0.888) 0.944 1.724 ( 0.038 -0.038 9.021) 9.022 1.788 ( -3.874 3.874 2.169) 5.892 1.912 ( -1.374 1.374 5.730) 6.051 1.941 ( -1.188 1.188 6.456) 6.671 2.365 ( -10.873 10.873 -0.566) 15.387 2.498 ( -10.269 10.269 1.052) 14.560 3.095 ( 1.469 -1.469 4.235) 4.717 4.972 ( 0.952 -0.952 -1.487) 2.006 5.021 ( 2.441 -2.441 -0.095) 3.454 5.095 ( 2.590 -2.590 -3.751) 5.243 5.271 ( -1.788 1.788 -2.378) 3.472 5.386 ( 3.363 -3.363 3.136) 5.697 5.850 ( -6.017 6.017 -4.925) 9.831 6.032 ( 1.303 -1.303 1.324) 2.269 6.194 ( -0.946 0.946 1.417) 1.948 6.206 ( -0.386 0.386 1.203) 1.321 7.574 ( 2.430 -2.430 3.375) 4.817 7.579 ( 2.540 -2.540 0.103) 3.594 7.729 ( 0.404 -0.404 1.369) 1.483 14.919 ( 0.614 -0.614 0.069) 0.871 14.924 ( 1.183 -1.183 1.710) 2.392 15.354 ( 0.313 -0.313 -0.121) 0.458 15.369 ( 0.740 -0.740 1.368) 1.722 16.068 ( -0.410 0.410 -0.674) 0.889 16.317 ( -0.143 0.143 -7.349) 7.352 ======================= 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 1.64e-04 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| 1.398 ( -4.295 4.295 1.802) 6.335 1.437 ( 0.786 -0.786 -5.620) 5.729 1.450 ( -3.999 3.999 0.487) 5.677 1.563 ( 3.271 -3.271 -0.292) 4.635 1.706 ( -0.167 0.167 1.011) 1.039 1.772 ( 2.096 -2.096 5.069) 5.872 1.867 ( -0.977 0.977 1.813) 2.279 1.970 ( -0.200 0.200 1.662) 1.686 1.998 ( 0.808 -0.808 2.984) 3.195 2.573 ( -7.230 7.230 0.097) 10.226 2.639 ( -0.776 0.776 -2.307) 2.554 3.102 ( -4.494 4.494 -7.225) 9.622 4.969 ( 0.042 -0.042 2.638) 2.638 4.971 ( 1.730 -1.730 0.084) 2.448 5.006 ( 2.476 -2.476 -0.516) 3.540 5.286 ( -1.685 1.685 -1.958) 3.084 5.357 ( 2.038 -2.038 2.446) 3.780 5.903 ( -4.190 4.190 -6.296) 8.646 6.023 ( 1.047 -1.047 1.700) 2.254 6.215 ( 0.208 -0.208 0.202) 0.356 6.221 ( -0.156 0.156 1.204) 1.224 7.533 ( 1.612 -1.612 0.021) 2.280 7.572 ( 2.070 -2.070 5.097) 5.878 7.734 ( 0.684 -0.684 1.560) 1.835 14.908 ( 0.406 -0.406 -0.062) 0.578 14.922 ( 0.816 -0.816 1.842) 2.173 15.348 ( 0.155 -0.155 0.046) 0.224 15.369 ( 0.952 -0.952 1.975) 2.391 16.071 ( -0.472 0.472 -0.733) 0.991 16.264 ( -1.755 1.755 -5.526) 6.058 ======================= 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 1.64e-04 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| 1.322 ( 2.344 -2.344 -8.577) 9.195 1.456 ( 3.569 -3.569 -0.245) 5.053 1.507 ( -2.098 2.098 0.130) 2.970 1.532 ( -3.003 3.003 -0.263) 4.255 1.710 ( 0.866 -0.866 0.953) 1.551 1.760 ( 3.300 -3.300 3.452) 5.805 1.864 ( 2.413 -2.413 0.556) 3.457 1.959 ( 1.424 -1.424 -1.061) 2.276 1.970 ( 3.068 -3.068 -0.108) 4.341 2.482 ( 3.748 -3.748 -16.098) 16.948 2.657 ( 0.105 -0.105 0.120) 0.191 3.114 ( -0.847 0.847 -4.009) 4.184 4.956 ( -0.189 0.189 0.424) 0.502 4.977 ( -0.469 0.469 1.465) 1.608 5.041 ( -1.605 1.605 4.478) 5.021 5.300 ( -1.228 1.228 -1.319) 2.180 5.349 ( 1.458 -1.458 3.233) 3.834 5.894 ( -2.300 2.300 -8.149) 8.774 6.024 ( 0.654 -0.654 1.904) 2.117 6.202 ( 0.649 -0.649 -0.793) 1.213 6.227 ( 0.723 -0.723 0.825) 1.314 7.513 ( 0.073 -0.073 -0.101) 0.144 7.593 ( 1.467 -1.467 5.737) 6.100 7.732 ( 0.834 -0.834 1.261) 1.726 14.901 ( 0.058 -0.058 -0.196) 0.212 14.928 ( 0.576 -0.576 1.948) 2.112 15.349 ( -0.080 0.080 0.208) 0.237 15.371 ( 0.927 -0.927 2.131) 2.502 16.070 ( -0.295 0.295 -0.877) 0.971 16.278 ( -3.731 3.731 -3.005) 6.073 ======================= 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 1.64e-04 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| 1.127 ( 4.954 -4.954 -13.105) 14.861 1.322 ( 7.071 -7.071 -1.178) 10.069 1.571 ( -2.775 2.775 -0.034) 3.924 1.582 ( -1.900 1.900 -0.883) 2.829 1.655 ( 5.603 -5.603 -1.039) 7.991 1.718 ( 2.341 -2.341 3.097) 4.534 1.781 ( 4.358 -4.358 -1.361) 6.312 1.864 ( 5.246 -5.246 -2.172) 7.730 1.884 ( 4.059 -4.059 -1.516) 5.937 2.209 ( 1.690 -1.690 -19.167) 19.315 2.576 ( 6.818 -6.818 0.130) 9.642 3.037 ( 5.375 -5.375 0.548) 7.621 4.985 ( -1.753 1.753 0.480) 2.525 5.034 ( -1.848 1.848 2.811) 3.838 5.126 ( -3.109 3.109 0.463) 4.421 5.310 ( -0.649 0.649 -0.530) 1.060 5.372 ( 1.168 -1.168 6.345) 6.556 5.832 ( -1.161 1.161 -9.430) 9.572 6.035 ( 0.239 -0.239 1.837) 1.868 6.170 ( 0.997 -0.997 -1.593) 2.127 6.208 ( 1.554 -1.554 0.355) 2.226 7.529 ( -1.563 1.563 -0.113) 2.214 7.630 ( 0.684 -0.684 5.135) 5.225 7.726 ( 0.655 -0.655 0.644) 1.129 14.902 ( -0.364 0.364 -0.209) 0.556 14.939 ( 0.407 -0.407 1.892) 1.977 15.355 ( -0.243 0.243 0.236) 0.416 15.374 ( 0.718 -0.718 1.699) 1.979 16.069 ( -0.327 0.327 -0.534) 0.707 16.352 ( -4.803 4.803 -1.194) 6.897 ======================= 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 1.64e-04 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| 0.811 ( 8.214 -8.214 -16.537) 20.209 1.115 ( 10.596 -10.596 -1.315) 15.043 1.408 ( 13.884 -13.884 -1.392) 19.684 1.619 ( -0.859 0.859 -0.897) 1.511 1.632 ( -2.128 2.128 -0.827) 3.121 1.665 ( 3.461 -3.461 -1.044) 5.004 1.702 ( 4.514 -4.514 -0.936) 6.452 1.717 ( 2.435 -2.435 0.266) 3.454 1.754 ( 6.160 -6.160 -0.996) 8.769 2.023 ( -0.390 0.390 -11.581) 11.594 2.388 ( 9.660 -9.660 0.233) 13.663 2.926 ( 5.902 -5.902 2.811) 8.807 5.033 ( -1.974 1.974 0.196) 2.799 5.094 ( -0.331 0.331 2.935) 2.972 5.184 ( -3.667 3.667 -2.788) 5.888 5.317 ( -0.146 0.146 0.083) 0.222 5.419 ( 2.103 -2.103 6.623) 7.260 5.763 ( -2.105 2.105 -7.797) 8.346 6.052 ( -0.034 0.034 1.459) 1.460 6.126 ( 1.166 -1.166 -1.752) 2.406 6.168 ( 2.115 -2.115 0.019) 2.992 7.576 ( -2.634 2.634 -0.035) 3.725 7.673 ( 0.002 -0.002 3.701) 3.701 7.719 ( 0.169 -0.169 -0.371) 0.441 14.912 ( -0.711 0.711 -0.104) 1.011 14.950 ( 0.262 -0.262 1.411) 1.459 15.363 ( -0.259 0.259 0.128) 0.388 15.375 ( 0.440 -0.440 0.843) 1.048 16.073 ( -0.349 0.349 -0.127) 0.510 16.452 ( -4.718 4.718 -0.302) 6.678 ======================= 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 1.64e-04 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| 0.474 ( 10.702 -10.702 -0.000) 15.135 0.822 ( 15.166 -15.166 -0.000) 21.448 1.019 ( 20.017 -20.017 -0.000) 28.308 1.538 ( 3.886 -3.886 -0.000) 5.496 1.564 ( 4.948 -4.948 -0.000) 6.998 1.606 ( 6.253 -6.253 -0.000) 8.842 1.673 ( -1.598 1.598 0.000) 2.260 1.675 ( -1.479 1.479 0.000) 2.091 1.710 ( 0.228 -0.228 -0.000) 0.322 1.970 ( -0.725 0.725 0.000) 1.026 2.185 ( 8.315 -8.315 -0.000) 11.759 2.838 ( 3.877 -3.877 -0.000) 5.483 5.071 ( -1.414 1.414 0.000) 1.999 5.109 ( 0.254 -0.254 -0.000) 0.359 5.240 ( -2.898 2.898 0.000) 4.098 5.317 ( 0.208 -0.208 -0.000) 0.294 5.393 ( 3.235 -3.235 -0.000) 4.575 5.777 ( -2.800 2.800 0.000) 3.960 6.064 ( -0.130 0.130 0.000) 0.184 6.090 ( 0.968 -0.968 -0.000) 1.369 6.120 ( 2.075 -2.075 -0.000) 2.934 7.636 ( -2.642 2.642 0.000) 3.736 7.703 ( 0.146 -0.146 -0.000) 0.207 7.713 ( -0.741 0.741 0.000) 1.048 14.929 ( -0.790 0.790 0.000) 1.118 14.954 ( 0.170 -0.170 -0.000) 0.240 15.368 ( -0.178 0.178 0.000) 0.251 15.373 ( 0.153 -0.153 -0.000) 0.216 16.080 ( -0.265 0.265 0.000) 0.374 16.544 ( -3.595 3.595 0.000) 5.084 ======================= 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 1.64e-04 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| 0.650 ( -0.000 0.000 13.842) 13.842 0.650 ( -0.000 0.000 13.842) 13.842 1.517 ( -0.000 0.000 21.766) 21.766 1.520 ( -0.000 0.000 2.901) 2.901 1.582 ( 0.000 -0.000 -5.292) 5.292 1.677 ( -0.000 0.000 0.890) 0.890 1.677 ( -0.000 0.000 0.890) 0.890 1.753 ( -0.000 0.000 7.759) 7.759 1.753 ( -0.000 0.000 7.759) 7.759 1.952 ( 0.000 -0.000 -0.721) 0.721 1.952 ( 0.000 -0.000 -0.721) 0.721 3.258 ( -0.000 0.000 15.877) 15.877 5.115 ( -0.000 0.000 0.453) 0.453 5.115 ( -0.000 0.000 0.453) 0.453 5.225 ( 0.000 -0.000 -3.382) 3.382 5.225 ( 0.000 -0.000 -3.382) 3.382 5.418 ( 0.000 -0.000 -17.805) 17.805 5.579 ( -0.000 0.000 10.395) 10.395 6.107 ( -0.000 0.000 1.520) 1.520 6.107 ( -0.000 0.000 1.520) 1.520 6.125 ( -0.000 0.000 2.233) 2.233 7.701 ( 0.000 -0.000 -0.013) 0.013 7.701 ( 0.000 -0.000 -0.013) 0.013 7.706 ( -0.000 0.000 2.533) 2.533 14.949 ( 0.000 -0.000 -0.038) 0.038 15.006 ( -0.000 0.000 2.987) 2.987 15.370 ( 0.000 -0.000 -0.075) 0.075 15.370 ( 0.000 -0.000 -0.075) 0.075 16.068 ( 0.000 -0.000 -0.988) 0.988 16.400 ( 0.000 -0.000 -9.770) 9.770 ======================= 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 1.64e-04 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| 0.896 ( -7.710 7.710 10.892) 15.412 0.918 ( -9.264 9.264 10.280) 16.654 1.519 ( 0.049 -0.049 -5.824) 5.824 1.590 ( -3.152 3.152 2.689) 5.207 1.678 ( -0.310 0.310 -0.733) 0.855 1.678 ( -0.201 0.201 -0.604) 0.667 1.722 ( 0.207 -0.207 16.062) 16.065 1.852 ( -1.615 1.615 6.943) 7.309 1.869 ( -2.360 2.360 8.012) 8.680 1.994 ( -3.366 3.366 0.818) 4.829 2.022 ( -6.134 6.134 -0.646) 8.698 3.329 ( 5.520 -5.520 8.064) 11.223 5.066 ( 3.754 -3.754 -3.185) 6.192 5.107 ( 1.103 -1.103 0.280) 1.585 5.136 ( 0.299 -0.299 -3.536) 3.562 5.198 ( -1.057 1.057 -3.454) 3.764 5.374 ( -7.201 7.201 -11.775) 15.568 5.679 ( 1.002 -1.002 9.588) 9.693 6.099 ( 1.545 -1.545 1.799) 2.831 6.138 ( -1.151 1.151 1.560) 2.255 6.170 ( -1.140 1.140 1.964) 2.540 7.682 ( 1.692 -1.692 1.748) 2.963 7.683 ( 1.536 -1.536 0.072) 2.174 7.747 ( 0.339 -0.339 4.013) 4.041 14.944 ( 0.373 -0.373 -0.016) 0.528 15.015 ( 2.340 -2.340 3.849) 5.075 15.367 ( 0.197 -0.197 -0.084) 0.291 15.377 ( -0.473 0.473 0.494) 0.831 16.056 ( -0.121 0.121 -1.247) 1.259 16.291 ( -0.737 0.737 -11.208) 11.256 ======================= 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 1.64e-04 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| 1.160 ( -6.613 6.613 6.654) 11.478 1.199 ( -7.417 7.417 5.466) 11.828 1.454 ( 0.062 -0.062 -5.831) 5.831 1.657 ( 0.421 -0.421 -0.161) 0.616 1.683 ( -0.757 0.757 -0.311) 1.115 1.714 ( -4.033 4.033 1.818) 5.986 1.852 ( 1.470 -1.470 10.143) 10.354 1.973 ( -1.135 1.135 7.239) 7.414 2.005 ( -0.780 0.780 8.107) 8.182 2.120 ( -8.865 8.865 -0.981) 12.575 2.219 ( -12.958 12.958 -0.612) 18.336 3.196 ( 7.015 -7.015 -6.378) 11.794 4.984 ( 1.023 -1.023 -0.370) 1.493 5.073 ( 2.114 -2.114 0.186) 2.995 5.105 ( 0.983 -0.983 -1.201) 1.837 5.195 ( -1.944 1.944 -3.236) 4.246 5.395 ( -3.798 3.798 -6.770) 8.642 5.746 ( 0.253 -0.253 4.906) 4.919 6.085 ( 1.610 -1.610 2.079) 3.083 6.184 ( -1.339 1.339 1.381) 2.344 6.208 ( -0.599 0.599 1.213) 1.479 7.638 ( 2.513 -2.513 0.123) 3.556 7.670 ( 1.684 -1.684 2.917) 3.766 7.779 ( 1.430 -1.430 5.345) 5.714 14.933 ( 0.594 -0.594 -0.016) 0.840 14.999 ( 2.760 -2.760 3.776) 5.430 15.360 ( 0.318 -0.318 -0.049) 0.453 15.399 ( -0.098 0.098 2.096) 2.101 16.048 ( -0.428 0.428 -1.280) 1.416 16.190 ( -1.568 1.568 -11.313) 11.528 ======================= 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 1.64e-04 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| 1.330 ( -4.218 4.218 3.092) 6.719 1.358 ( -3.380 3.380 -0.737) 4.837 1.392 ( -0.606 0.606 -3.501) 3.604 1.624 ( 2.272 -2.272 -0.024) 3.214 1.705 ( -0.970 0.970 0.741) 1.560 1.824 ( -3.964 3.964 1.095) 5.712 1.890 ( 2.833 -2.833 6.178) 7.364 2.027 ( 1.866 -1.866 4.291) 5.038 2.067 ( 1.418 -1.418 4.560) 4.982 2.356 ( -11.758 11.758 -0.236) 16.630 2.521 ( -10.435 10.435 0.994) 14.791 2.924 ( 2.741 -2.741 -17.637) 18.058 5.003 ( -0.362 0.362 3.932) 3.966 5.023 ( 2.538 -2.538 0.271) 3.600 5.059 ( 2.378 -2.378 -0.180) 3.367 5.211 ( -2.444 2.444 -2.762) 4.424 5.398 ( -1.152 1.152 -2.112) 2.667 5.773 ( -0.797 0.797 -1.111) 1.582 6.075 ( 1.499 -1.499 2.316) 3.139 6.222 ( 0.105 -0.105 0.247) 0.289 6.222 ( -0.856 0.856 1.016) 1.581 7.581 ( 2.589 -2.589 0.070) 3.662 7.672 ( 1.439 -1.439 3.542) 4.085 7.799 ( 2.230 -2.230 5.330) 6.193 14.919 ( 0.634 -0.634 -0.087) 0.901 14.982 ( 2.163 -2.163 3.125) 4.373 15.353 ( 0.267 -0.267 0.059) 0.383 15.422 ( 0.904 -0.904 3.548) 3.772 16.047 ( -0.672 0.672 -1.140) 1.484 16.123 ( -3.154 3.154 -9.704) 10.680 ======================= 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 1.64e-04 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| 1.289 ( 2.135 -2.135 -6.215) 6.909 1.432 ( -3.198 3.198 1.134) 4.663 1.454 ( -3.235 3.235 -0.784) 4.641 1.557 ( 3.672 -3.672 -0.208) 5.197 1.734 ( -0.189 0.189 1.603) 1.625 1.876 ( 3.467 -3.467 4.239) 6.482 1.899 ( -1.430 1.430 1.047) 2.278 1.995 ( 3.172 -3.172 0.652) 4.534 2.048 ( 3.088 -3.088 1.315) 4.561 2.418 ( 7.056 -7.056 -16.493) 19.276 2.577 ( -7.324 7.324 0.180) 10.359 2.949 ( -10.308 10.308 -2.953) 14.873 4.977 ( 1.645 -1.645 0.368) 2.356 5.007 ( 1.948 -1.948 0.869) 2.889 5.065 ( -0.734 0.734 3.762) 3.903 5.239 ( -2.412 2.412 -1.890) 3.899 5.411 ( -0.165 0.165 2.327) 2.339 5.756 ( -1.165 1.165 -5.907) 6.133 6.070 ( 1.266 -1.266 2.203) 2.839 6.210 ( 0.711 -0.711 -0.559) 1.151 6.242 ( -0.077 0.077 0.601) 0.611 7.533 ( 1.703 -1.703 -0.034) 2.408 7.681 ( 1.148 -1.148 3.220) 3.606 7.797 ( 2.618 -2.618 3.984) 5.439 14.905 ( 0.463 -0.463 -0.151) 0.671 14.973 ( 1.392 -1.392 2.239) 2.982 15.351 ( 0.079 -0.079 0.149) 0.187 15.433 ( 1.729 -1.729 3.486) 4.258 16.046 ( -0.727 0.727 -1.673) 1.964 16.129 ( -5.030 5.030 -5.535) 9.013 ======================= 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 1.64e-04 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| 1.133 ( 5.589 -5.589 -6.739) 10.386 1.452 ( 5.270 -5.270 -0.095) 7.454 1.509 ( -2.812 2.812 0.013) 3.976 1.511 ( -2.996 2.996 -1.003) 4.354 1.734 ( 1.938 -1.938 0.966) 2.906 1.832 ( 4.087 -4.087 2.831) 6.435 1.882 ( 4.598 -4.598 0.857) 6.559 1.932 ( 1.528 -1.528 -1.157) 2.452 1.967 ( 4.599 -4.599 -0.234) 6.509 2.099 ( 5.169 -5.169 -12.880) 14.810 2.659 ( 0.186 -0.186 0.073) 0.274 3.082 ( -2.263 2.263 -0.008) 3.200 4.966 ( -0.280 0.280 0.300) 0.497 5.008 ( -1.263 1.263 1.029) 2.061 5.108 ( -0.473 0.473 1.316) 1.476 5.273 ( -1.909 1.909 -0.811) 2.819 5.462 ( -0.130 0.130 6.181) 6.184 5.697 ( -0.817 0.817 -8.297) 8.377 6.067 ( 0.842 -0.842 1.507) 1.921 6.181 ( 1.170 -1.170 -0.861) 1.865 6.238 ( 0.830 -0.830 0.234) 1.197 7.511 ( 0.116 -0.116 -0.063) 0.175 7.690 ( 0.695 -0.695 2.046) 2.270 7.773 ( 2.395 -2.395 1.846) 3.857 14.897 ( 0.090 -0.090 -0.119) 0.174 14.969 ( 0.747 -0.747 1.229) 1.621 15.353 ( -0.126 0.126 0.126) 0.219 15.423 ( 1.771 -1.771 1.884) 3.133 16.049 ( -0.794 0.794 -0.758) 1.355 16.210 ( -5.912 5.912 -2.195) 8.644 ======================= 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 1.64e-04 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| 0.920 ( 8.921 -8.921 -0.000) 12.616 1.308 ( 7.597 -7.597 -0.000) 10.743 1.570 ( -2.818 2.818 0.000) 3.985 1.570 ( -2.608 2.608 0.000) 3.688 1.642 ( 7.343 -7.343 -0.000) 10.385 1.766 ( 5.457 -5.457 -0.000) 7.718 1.766 ( 2.973 -2.973 -0.000) 4.204 1.836 ( 6.624 -6.624 -0.000) 9.367 1.866 ( 4.158 -4.158 -0.000) 5.880 1.962 ( 0.981 -0.981 -0.000) 1.387 2.578 ( 6.741 -6.741 -0.000) 9.533 3.056 ( 4.044 -4.044 -0.000) 5.719 4.991 ( -1.709 1.709 0.000) 2.417 5.076 ( -3.822 3.822 0.000) 5.405 5.117 ( 0.026 -0.026 -0.000) 0.036 5.303 ( -1.098 1.098 0.000) 1.553 5.512 ( 1.166 -1.166 -0.000) 1.650 5.653 ( -1.798 1.798 0.000) 2.543 6.064 ( 0.300 -0.300 -0.000) 0.424 6.145 ( 1.414 -1.414 -0.000) 2.000 6.211 ( 1.661 -1.661 -0.000) 2.350 7.527 ( -1.578 1.578 0.000) 2.232 7.694 ( 0.069 -0.069 -0.000) 0.098 7.736 ( 1.606 -1.606 -0.000) 2.271 14.899 ( -0.370 0.370 0.000) 0.523 14.964 ( 0.345 -0.345 -0.000) 0.488 15.358 ( -0.245 0.245 0.000) 0.347 15.400 ( 1.202 -1.202 -0.000) 1.700 16.062 ( -0.595 0.595 0.000) 0.842 16.331 ( -5.776 5.776 0.000) 8.168 ======================= 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 1.64e-04 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| 0.938 ( -0.000 0.000 12.046) 12.046 0.938 ( -0.000 0.000 12.046) 12.046 1.455 ( 0.000 -0.000 -5.898) 5.898 1.585 ( -0.000 0.000 2.783) 2.783 1.656 ( 0.000 -0.000 -2.008) 2.008 1.656 ( 0.000 -0.000 -2.008) 2.008 1.852 ( 0.000 -0.000 -0.237) 0.237 1.852 ( 0.000 -0.000 -0.237) 0.237 1.890 ( -0.000 0.000 13.084) 13.084 2.028 ( -0.000 0.000 7.628) 7.628 2.028 ( -0.000 0.000 7.628) 7.628 3.411 ( 0.000 -0.000 -5.854) 5.854 5.080 ( 0.000 -0.000 -9.157) 9.157 5.118 ( 0.000 -0.000 -0.942) 0.942 5.118 ( 0.000 -0.000 -0.942) 0.942 5.152 ( 0.000 -0.000 -2.246) 2.246 5.152 ( 0.000 -0.000 -2.246) 2.246 5.813 ( -0.000 0.000 10.048) 10.048 6.141 ( -0.000 0.000 1.470) 1.470 6.141 ( -0.000 0.000 1.470) 1.470 6.176 ( -0.000 0.000 2.211) 2.211 7.702 ( -0.000 0.000 0.126) 0.126 7.702 ( -0.000 0.000 0.126) 0.126 7.825 ( -0.000 0.000 7.640) 7.640 14.948 ( 0.000 -0.000 -0.038) 0.038 15.101 ( -0.000 0.000 5.744) 5.744 15.369 ( 0.000 -0.000 -0.054) 0.054 15.369 ( 0.000 -0.000 -0.054) 0.054 16.039 ( 0.000 -0.000 -1.600) 1.600 16.148 ( 0.000 -0.000 -12.608) 12.608 ======================= 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 1.64e-04 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| 1.120 ( -4.476 4.476 9.110) 11.093 1.131 ( -5.222 5.222 8.646) 11.370 1.392 ( -0.007 0.007 -5.269) 5.270 1.630 ( -1.721 1.721 -0.150) 2.438 1.646 ( -1.347 1.347 -2.050) 2.799 1.667 ( -2.409 2.409 0.463) 3.439 1.890 ( -4.837 4.837 -1.033) 6.918 1.928 ( -6.947 6.947 -0.308) 9.829 2.009 ( 0.275 -0.275 10.169) 10.176 2.104 ( 0.617 -0.617 6.462) 6.520 2.111 ( 0.004 -0.004 6.384) 6.384 3.208 ( 5.427 -5.427 -17.829) 19.411 5.007 ( 0.765 -0.765 0.746) 1.314 5.100 ( -0.090 0.090 -1.576) 1.581 5.111 ( -0.056 0.056 -0.461) 0.468 5.136 ( 0.080 -0.080 -1.218) 1.223 5.194 ( -4.962 4.962 -4.849) 8.530 5.880 ( 2.950 -2.950 7.793) 8.839 6.140 ( 1.214 -1.214 1.696) 2.414 6.170 ( -1.120 1.120 1.262) 2.025 6.208 ( -0.615 0.615 1.352) 1.607 7.686 ( 1.534 -1.534 0.152) 2.175 7.702 ( 0.165 -0.165 0.511) 0.562 7.896 ( 1.524 -1.524 7.984) 8.270 14.944 ( 0.358 -0.358 -0.037) 0.507 15.123 ( 3.590 -3.590 5.594) 7.555 15.366 ( 0.198 -0.198 -0.027) 0.282 15.400 ( -1.963 1.963 1.875) 3.350 16.010 ( -1.035 1.035 -9.434) 9.547 16.033 ( -0.502 0.502 -5.128) 5.177 ======================= 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 1.64e-04 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| 1.285 ( -3.406 3.406 4.350) 6.490 1.293 ( -3.094 3.094 2.419) 5.000 1.342 ( -0.293 0.293 -3.463) 3.488 1.651 ( -0.167 0.167 -0.340) 0.414 1.673 ( -2.195 2.195 -0.332) 3.121 1.743 ( -3.636 3.636 0.785) 5.201 2.025 ( 2.145 -2.145 6.437) 7.116 2.066 ( -10.141 10.141 0.776) 14.362 2.137 ( 0.488 -0.488 2.791) 2.875 2.150 ( 1.333 -1.333 4.488) 4.868 2.233 ( -14.110 14.110 1.471) 20.009 2.836 ( 7.512 -7.512 -21.196) 23.709 5.036 ( -0.483 0.483 3.515) 3.580 5.079 ( 1.836 -1.836 0.350) 2.620 5.101 ( 1.203 -1.203 0.566) 1.793 5.130 ( -1.795 1.795 -2.398) 3.492 5.255 ( -5.643 5.643 -4.973) 9.404 5.859 ( 4.680 -4.680 4.137) 7.805 6.131 ( 1.319 -1.319 1.814) 2.602 6.209 ( -1.191 1.191 0.851) 1.887 6.225 ( -0.067 0.067 0.318) 0.332 7.641 ( 2.548 -2.548 0.105) 3.606 7.708 ( 0.090 -0.090 0.953) 0.961 7.929 ( 2.792 -2.792 6.422) 7.539 14.932 ( 0.614 -0.614 -0.061) 0.871 15.086 ( 3.876 -3.876 3.494) 6.500 15.360 ( 0.279 -0.279 0.030) 0.395 15.476 ( -0.719 0.719 5.221) 5.319 15.925 ( -3.426 3.426 -12.008) 12.948 16.021 ( -0.528 0.528 -1.125) 1.350 ======================= 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 1.64e-04 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| 1.279 ( 1.356 -1.356 -2.654) 3.275 1.379 ( -2.709 2.709 1.193) 4.013 1.382 ( -2.655 2.655 -0.254) 3.763 1.624 ( 2.311 -2.311 0.014) 3.268 1.726 ( -1.936 1.936 0.922) 2.889 1.838 ( -4.034 4.034 0.278) 5.712 2.016 ( 4.331 -4.331 5.565) 8.275 2.092 ( 3.714 -3.714 1.500) 5.463 2.126 ( 3.012 -3.012 0.309) 4.271 2.354 ( -12.332 12.332 -0.007) 17.441 2.428 ( 7.521 -7.521 -11.241) 15.476 2.623 ( -15.475 15.475 -2.561) 22.034 5.030 ( 2.609 -2.609 0.300) 3.702 5.066 ( 2.307 -2.307 0.657) 3.328 5.083 ( -0.591 0.591 1.974) 2.143 5.162 ( -2.761 2.761 -1.327) 4.124 5.340 ( -5.453 5.453 -1.863) 7.934 5.777 ( 4.751 -4.751 0.523) 6.739 6.120 ( 1.333 -1.333 1.352) 2.320 6.219 ( 0.509 -0.509 -0.286) 0.775 6.238 ( -0.738 0.738 0.363) 1.106 7.582 ( 2.658 -2.658 0.023) 3.759 7.715 ( 0.242 -0.242 0.838) 0.905 7.913 ( 3.527 -3.527 3.408) 6.041 14.917 ( 0.677 -0.677 -0.067) 0.960 15.040 ( 2.756 -2.756 1.575) 4.204 15.355 ( 0.210 -0.210 0.060) 0.302 15.517 ( 2.004 -2.004 4.028) 4.925 15.922 ( -5.888 5.888 -6.684) 10.677 16.029 ( -1.091 1.091 -0.564) 1.642 ======================= 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 1.64e-04 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| 1.206 ( 3.767 -3.767 -0.000) 5.328 1.439 ( -2.878 2.878 0.000) 4.070 1.445 ( -2.840 2.840 0.000) 4.016 1.555 ( 3.913 -3.913 -0.000) 5.534 1.760 ( -0.308 0.308 0.000) 0.436 1.911 ( -2.092 2.092 0.000) 2.959 1.951 ( 4.730 -4.730 -0.000) 6.689 2.002 ( 4.869 -4.869 -0.000) 6.886 2.042 ( 3.518 -3.518 -0.000) 4.976 2.177 ( 7.745 -7.745 -0.000) 10.953 2.579 ( -7.329 7.329 0.000) 10.365 2.930 ( -11.161 11.161 0.000) 15.785 4.983 ( 1.626 -1.626 -0.000) 2.299 5.021 ( 1.700 -1.700 -0.000) 2.404 5.107 ( -0.497 0.497 0.000) 0.702 5.216 ( -2.655 2.655 0.000) 3.755 5.444 ( -4.221 4.221 0.000) 5.969 5.682 ( 3.301 -3.301 -0.000) 4.668 6.100 ( 1.230 -1.230 -0.000) 1.739 6.200 ( 0.955 -0.955 -0.000) 1.351 6.248 ( -0.023 0.023 0.000) 0.032 7.532 ( 1.748 -1.748 -0.000) 2.472 7.712 ( 0.492 -0.492 -0.000) 0.695 7.853 ( 3.480 -3.480 -0.000) 4.921 14.903 ( 0.489 -0.489 -0.000) 0.692 15.001 ( 1.572 -1.572 -0.000) 2.223 15.353 ( 0.045 -0.045 -0.000) 0.064 15.484 ( 2.517 -2.517 -0.000) 3.559 16.008 ( -3.381 3.381 0.000) 4.781 16.072 ( -4.238 4.238 0.000) 5.993 ======================= 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 1.64e-04 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| 1.173 ( -0.000 0.000 8.973) 8.973 1.173 ( -0.000 0.000 8.973) 8.973 1.340 ( 0.000 -0.000 -4.033) 4.033 1.591 ( 0.000 -0.000 -3.761) 3.761 1.591 ( 0.000 -0.000 -3.761) 3.761 1.636 ( -0.000 0.000 1.667) 1.667 1.833 ( 0.000 -0.000 -0.724) 0.724 1.833 ( 0.000 -0.000 -0.724) 0.724 2.133 ( -0.000 0.000 9.588) 9.588 2.180 ( -0.000 0.000 5.096) 5.096 2.180 ( -0.000 0.000 5.096) 5.096 3.039 ( 0.000 -0.000 -22.384) 22.384 5.032 ( -0.000 0.000 1.992) 1.992 5.066 ( 0.000 -0.000 -2.304) 2.304 5.066 ( 0.000 -0.000 -2.304) 2.304 5.144 ( -0.000 0.000 0.219) 0.219 5.144 ( -0.000 0.000 0.219) 0.219 5.996 ( -0.000 0.000 6.055) 6.055 6.168 ( -0.000 0.000 0.880) 0.880 6.168 ( -0.000 0.000 0.880) 0.880 6.216 ( -0.000 0.000 1.355) 1.355 7.705 ( -0.000 0.000 0.143) 0.143 7.705 ( -0.000 0.000 0.143) 0.143 7.998 ( -0.000 0.000 6.762) 6.762 14.947 ( 0.000 -0.000 -0.023) 0.023 15.260 ( -0.000 0.000 8.490) 8.490 15.368 ( 0.000 -0.000 -0.023) 0.023 15.368 ( 0.000 -0.000 -0.023) 0.023 15.856 ( 0.000 -0.000 -12.851) 12.851 16.010 ( 0.000 -0.000 -1.236) 1.236 ======================= 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 1.64e-04 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| 1.278 ( -1.493 1.493 3.860) 4.400 1.278 ( -1.672 1.672 4.465) 5.053 1.306 ( -0.163 0.163 -2.003) 2.017 1.594 ( -3.273 3.273 -1.794) 4.964 1.598 ( -3.489 3.489 -1.740) 5.232 1.689 ( -2.737 2.737 0.667) 3.928 1.870 ( -4.905 4.905 -0.477) 6.954 1.921 ( -8.672 8.672 -0.080) 12.264 2.199 ( 1.876 -1.876 5.637) 6.230 2.208 ( 1.354 -1.354 2.480) 3.133 2.221 ( 1.061 -1.061 4.202) 4.462 2.760 ( 4.599 -4.599 -16.628) 17.855 5.057 ( -0.376 0.376 2.017) 2.086 5.061 ( -1.301 1.301 -1.164) 2.176 5.089 ( -3.350 3.350 -1.081) 4.860 5.131 ( 1.280 -1.280 0.053) 1.810 5.142 ( 0.101 -0.101 -0.562) 0.580 6.001 ( 3.832 -3.832 2.869) 6.132 6.168 ( 0.661 -0.661 0.693) 1.164 6.191 ( -1.120 1.120 0.522) 1.668 6.228 ( -0.008 0.008 0.467) 0.467 7.689 ( 1.550 -1.550 0.079) 2.193 7.710 ( -0.271 0.271 0.196) 0.430 8.039 ( 1.677 -1.677 3.804) 4.483 14.943 ( 0.375 -0.375 -0.020) 0.530 15.227 ( 5.645 -5.645 2.741) 8.440 15.365 ( 0.173 -0.173 -0.001) 0.245 15.489 ( -4.730 4.730 6.807) 9.544 15.733 ( -1.165 1.165 -11.729) 11.844 16.002 ( -0.264 0.264 -0.660) 0.759 ======================= 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 1.64e-04 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| 1.286 ( 0.500 -0.500 -0.000) 0.707 1.333 ( -1.738 1.738 0.000) 2.458 1.337 ( -1.875 1.875 0.000) 2.652 1.646 ( -0.850 0.850 0.000) 1.203 1.671 ( -3.262 3.262 0.000) 4.613 1.751 ( -3.373 3.373 0.000) 4.770 2.069 ( -12.346 12.346 0.000) 17.460 2.139 ( -1.304 1.304 0.000) 1.843 2.175 ( 2.783 -2.783 -0.000) 3.936 2.183 ( 2.404 -2.404 -0.000) 3.400 2.261 ( -10.948 10.948 0.000) 15.483 2.526 ( 7.163 -7.163 -0.000) 10.130 5.080 ( -0.591 0.591 0.000) 0.836 5.090 ( 2.381 -2.381 -0.000) 3.367 5.096 ( -2.372 2.372 0.000) 3.355 5.115 ( 1.564 -1.564 -0.000) 2.211 5.194 ( -5.945 5.945 0.000) 8.407 5.907 ( 5.708 -5.708 -0.000) 8.073 6.154 ( 1.017 -1.017 -0.000) 1.439 6.219 ( -1.100 1.100 0.000) 1.556 6.227 ( 0.282 -0.282 -0.000) 0.399 7.642 ( 2.574 -2.574 -0.000) 3.640 7.718 ( -0.252 0.252 0.000) 0.356 8.007 ( 2.992 -2.992 -0.000) 4.232 14.931 ( 0.637 -0.637 -0.000) 0.900 15.128 ( 4.389 -4.389 -0.000) 6.207 15.361 ( 0.250 -0.250 -0.000) 0.353 15.599 ( 2.316 -2.316 -0.000) 3.275 15.722 ( -7.499 7.499 0.000) 10.605 16.008 ( -0.600 0.600 0.000) 0.848 ======================= 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 1.64e-04 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| 1.293 ( -0.000 0.000 0.000) 0.000 1.293 ( -0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 0.000) 0.000 1.655 ( -0.000 0.000 0.000) 0.000 1.826 ( -0.000 0.000 0.000) 0.000 1.826 ( -0.000 0.000 0.000) 0.000 2.237 ( -0.000 0.000 0.000) 0.000 2.237 ( -0.000 0.000 0.000) 0.000 2.285 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 -0.000 -0.000) 0.000 5.039 ( -0.000 0.000 0.000) 0.000 5.039 ( -0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 5.146 ( -0.000 0.000 0.000) 0.000 5.146 ( -0.000 0.000 0.000) 0.000 6.065 ( -0.000 0.000 0.000) 0.000 6.178 ( -0.000 0.000 0.000) 0.000 6.178 ( -0.000 0.000 0.000) 0.000 6.232 ( -0.000 0.000 0.000) 0.000 7.707 ( -0.000 0.000 0.000) 0.000 7.707 ( -0.000 0.000 0.000) 0.000 8.079 ( -0.000 0.000 0.000) 0.000 14.947 ( -0.000 0.000 0.000) 0.000 15.367 ( -0.000 0.000 0.000) 0.000 15.367 ( -0.000 0.000 0.000) 0.000 15.410 ( 0.000 -0.000 -0.000) 0.000 15.656 ( -0.000 0.000 0.000) 0.000 15.995 ( -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 1.64e-04 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| 0.735 ( -0.000 7.001 12.164) 14.035 1.001 ( -0.000 20.232 6.932) 21.387 1.530 ( -0.000 2.213 19.628) 19.752 1.577 ( 0.000 0.243 -4.131) 4.139 1.599 ( -0.000 5.721 1.357) 5.880 1.657 ( 0.000 -1.894 -0.206) 1.905 1.710 ( -0.000 2.252 0.451) 2.296 1.764 ( -0.000 1.402 9.365) 9.469 1.787 ( -0.000 2.730 8.669) 9.089 1.953 ( 0.000 0.080 -0.417) 0.424 2.206 ( -0.000 20.197 -3.029) 20.423 3.134 ( -0.000 -8.393 16.153) 18.203 5.051 ( 0.000 -3.841 -0.976) 3.963 5.116 ( -0.000 0.073 0.369) 0.376 5.156 ( 0.000 -3.143 -4.606) 5.577 5.261 ( 0.000 2.895 -4.022) 4.955 5.547 ( -0.000 -2.558 9.057) 9.411 5.585 ( 0.000 7.880 -12.493) 14.770 6.078 ( -0.000 -1.260 1.374) 1.864 6.118 ( -0.000 0.960 1.524) 1.801 6.166 ( -0.000 2.283 1.966) 3.013 7.615 ( 0.000 -5.268 0.863) 5.338 7.709 ( -0.000 -0.863 1.095) 1.394 7.709 ( -0.000 0.810 0.423) 0.914 14.933 ( 0.000 -1.916 0.553) 1.995 14.970 ( -0.000 -1.286 1.698) 2.130 15.367 ( 0.000 -0.349 0.100) 0.363 15.378 ( -0.000 0.712 0.273) 0.762 16.068 ( 0.000 -0.049 -0.861) 0.863 16.402 ( 0.000 -0.832 -8.930) 8.969 ======================= 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 1.64e-04 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| 1.003 ( -10.621 5.735 8.676) 14.865 1.252 ( -0.930 12.948 4.411) 13.711 1.516 ( -0.075 -0.234 -5.663) 5.669 1.616 ( -1.120 -3.722 -0.674) 3.944 1.707 ( 0.435 0.773 6.722) 6.780 1.723 ( -1.622 7.367 2.379) 7.910 1.750 ( 1.773 3.048 6.069) 7.019 1.894 ( -0.475 2.066 7.911) 8.190 1.912 ( -1.570 1.741 8.215) 8.543 2.021 ( -10.764 1.797 0.546) 10.926 2.412 ( -1.032 20.904 -2.696) 21.102 3.159 ( 2.482 -7.330 6.320) 9.992 4.993 ( 0.656 -2.159 -1.735) 2.847 5.068 ( 1.628 -2.917 -1.747) 3.770 5.121 ( -0.058 -0.712 -1.054) 1.274 5.246 ( -0.545 2.751 -4.555) 5.349 5.492 ( 6.163 0.559 -0.636) 6.221 5.673 ( -8.664 1.670 -0.969) 8.877 6.071 ( 1.725 -0.910 1.700) 2.587 6.158 ( -1.610 0.869 1.542) 2.393 6.208 ( 0.105 1.793 1.407) 2.281 7.570 ( -0.181 -5.132 1.433) 5.332 7.693 ( 3.850 -0.005 2.361) 4.517 7.737 ( -0.122 0.340 1.749) 1.786 14.919 ( -0.041 -1.848 0.769) 2.002 14.968 ( 1.469 -0.867 1.705) 2.412 15.363 ( 0.349 -0.446 0.413) 0.701 15.390 ( 0.844 1.049 0.930) 1.636 16.058 ( -0.352 -0.049 -1.021) 1.081 16.292 ( -1.241 -1.464 -9.409) 9.603 ======================= 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 1.64e-04 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| 1.232 ( -8.690 2.832 4.334) 10.116 1.413 ( -0.668 8.491 2.094) 8.771 1.450 ( 0.209 -0.302 -5.882) 5.893 1.575 ( -1.279 -5.094 -0.369) 5.265 1.735 ( 2.302 1.568 1.740) 3.284 1.825 ( 2.103 0.154 5.859) 6.227 1.841 ( -0.962 6.313 1.811) 6.638 1.963 ( -0.351 -1.236 3.549) 3.774 2.020 ( 0.862 0.705 6.825) 6.916 2.258 ( -18.443 6.735 2.658) 19.813 2.591 ( -1.993 9.961 -1.785) 10.314 3.058 ( 0.971 -3.587 -8.800) 9.553 4.972 ( 0.359 -0.266 1.669) 1.728 5.008 ( 1.369 -2.598 -0.109) 2.939 5.084 ( 3.073 -0.942 -0.835) 3.321 5.237 ( -2.232 1.669 -4.186) 5.029 5.437 ( 5.075 -0.573 2.103) 5.523 5.755 ( -8.062 0.902 -3.763) 8.942 6.062 ( 2.185 -0.443 2.061) 3.036 6.197 ( -1.269 0.376 1.242) 1.815 6.231 ( 0.447 1.006 0.566) 1.237 7.540 ( -0.209 -3.226 1.250) 3.466 7.679 ( 5.323 0.248 4.119) 6.735 7.757 ( 1.244 0.276 2.355) 2.678 14.911 ( -0.008 -1.074 0.632) 1.246 14.960 ( 2.026 -0.394 1.847) 2.770 15.359 ( 0.690 -0.307 0.685) 1.020 15.401 ( 1.800 0.742 1.809) 2.658 16.054 ( -0.961 0.026 -0.981) 1.373 16.200 ( -3.326 -1.213 -8.634) 9.332 ======================= 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 1.64e-04 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| 1.355 ( -2.946 0.000 -2.946) 4.166 1.377 ( -2.117 0.000 -2.117) 2.994 1.498 ( 0.114 -0.000 0.114) 0.161 1.529 ( -0.408 0.000 -0.408) 0.576 1.741 ( 2.011 0.000 2.011) 2.845 1.843 ( 3.655 -0.000 3.655) 5.169 1.901 ( 1.307 0.000 1.307) 1.849 1.969 ( -0.108 0.000 -0.108) 0.153 2.057 ( 3.631 0.000 3.631) 5.135 2.542 ( -4.800 -0.000 -4.800) 6.789 2.555 ( -4.277 0.000 -4.277) 6.049 2.958 ( -9.009 0.000 -9.009) 12.741 4.975 ( 0.915 0.000 0.915) 1.294 5.017 ( 2.262 -0.000 2.262) 3.198 5.027 ( 1.838 0.000 1.838) 2.600 5.236 ( -3.482 -0.000 -3.482) 4.925 5.417 ( 3.747 0.000 3.747) 5.299 5.784 ( -6.389 0.000 -6.389) 9.036 6.059 ( 2.268 0.000 2.268) 3.207 6.215 ( 0.114 0.000 0.114) 0.161 6.236 ( 0.334 0.000 0.334) 0.472 7.531 ( 0.422 0.000 0.422) 0.597 7.674 ( 5.405 0.000 5.405) 7.644 7.765 ( 2.142 -0.000 2.142) 3.029 14.909 ( 0.257 0.000 0.257) 0.364 14.957 ( 2.058 0.000 2.058) 2.911 15.357 ( 0.813 0.000 0.813) 1.149 15.406 ( 2.223 -0.000 2.223) 3.143 16.055 ( -1.006 0.000 -1.006) 1.423 16.161 ( -6.342 0.000 -6.342) 8.969 ======================= 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 1.64e-04 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| 0.991 ( -0.000 4.409 10.711) 11.583 1.156 ( -0.000 13.481 6.780) 15.090 1.454 ( 0.000 -0.090 -5.820) 5.820 1.622 ( 0.000 -0.742 -1.100) 1.327 1.667 ( -0.000 4.485 1.846) 4.850 1.709 ( -0.000 3.572 -0.110) 3.574 1.870 ( -0.000 -1.517 11.257) 11.359 1.887 ( -0.000 3.376 0.569) 3.424 1.974 ( -0.000 2.178 7.621) 7.927 2.028 ( -0.000 -0.017 7.745) 7.745 2.142 ( -0.000 17.825 -1.932) 17.930 3.287 ( 0.000 -9.658 -5.853) 11.293 5.004 ( 0.000 -2.350 -1.800) 2.960 5.092 ( 0.000 -2.422 -0.610) 2.497 5.122 ( 0.000 0.080 -0.111) 0.137 5.165 ( 0.000 1.407 -4.023) 4.262 5.337 ( -0.000 10.895 -8.496) 13.816 5.752 ( -0.000 -5.256 8.791) 10.242 6.118 ( -0.000 -1.293 2.059) 2.431 6.153 ( -0.000 0.936 1.519) 1.784 6.204 ( -0.000 1.694 1.383) 2.186 7.640 ( 0.000 -4.933 0.711) 4.984 7.722 ( -0.000 1.773 0.660) 1.892 7.797 ( -0.000 -2.282 6.883) 7.251 14.939 ( 0.000 -0.873 0.093) 0.878 15.038 ( -0.000 -3.948 4.243) 5.796 15.379 ( -0.000 0.230 1.226) 1.247 15.385 ( -0.000 1.423 0.305) 1.456 16.041 ( 0.000 0.155 -1.482) 1.490 16.166 ( 0.000 0.898 -12.077) 12.110 ======================= 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 1.64e-04 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| 1.177 ( -5.994 2.905 6.749) 9.482 1.334 ( -0.373 8.765 2.770) 9.200 1.392 ( 0.002 -0.032 -5.112) 5.112 1.594 ( -2.345 -3.328 -1.257) 4.261 1.744 ( 2.424 4.236 0.730) 4.935 1.762 ( -1.352 6.847 1.319) 7.102 1.936 ( 1.044 -3.173 6.923) 7.686 2.014 ( -9.167 6.509 2.091) 11.435 2.047 ( -2.235 -1.994 4.770) 5.633 2.108 ( 0.798 0.037 6.553) 6.602 2.365 ( -2.899 20.790 -1.069) 21.019 3.018 ( 3.169 -9.947 -17.718) 20.565 5.002 ( 0.183 0.308 2.986) 3.007 5.054 ( 0.631 -3.347 0.307) 3.420 5.110 ( 1.277 -0.117 -0.635) 1.431 5.147 ( -2.125 0.813 -3.623) 4.278 5.381 ( -0.369 10.061 -5.670) 11.555 5.760 ( -0.317 -7.447 5.233) 9.107 6.118 ( 1.870 -0.767 2.278) 3.046 6.190 ( -1.497 0.718 1.261) 2.085 6.229 ( 0.158 1.007 0.444) 1.112 7.594 ( -0.266 -4.826 0.522) 4.862 7.743 ( 2.784 2.906 1.473) 4.285 7.839 ( 1.058 -3.325 7.029) 7.848 14.929 ( 0.243 -0.939 0.166) 0.984 15.030 ( 1.456 -3.418 3.439) 5.062 15.383 ( 2.177 1.019 1.097) 2.642 15.425 ( -0.957 0.577 2.737) 2.956 16.027 ( -1.161 0.200 -2.989) 3.213 16.057 ( -1.645 1.061 -10.128) 10.316 ======================= 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 1.64e-04 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| 1.302 ( -3.594 0.391 0.611) 3.667 1.336 ( -0.486 -0.000 -2.661) 2.705 1.435 ( -0.395 6.256 -0.022) 6.269 1.566 ( -2.110 -5.202 -0.344) 5.624 1.770 ( 3.086 3.915 1.528) 5.214 1.866 ( -1.184 6.427 0.861) 6.591 1.941 ( 1.987 -3.796 4.598) 6.285 2.024 ( 0.654 -6.032 1.867) 6.348 2.142 ( 3.644 -0.024 3.846) 5.299 2.312 ( -16.238 10.751 1.856) 19.563 2.521 ( 0.912 -2.831 -7.679) 8.235 2.725 ( -4.150 4.823 -13.286) 14.731 5.012 ( 1.169 -2.616 0.765) 2.966 5.053 ( -0.176 0.966 3.611) 3.742 5.077 ( 3.013 -1.061 0.073) 3.195 5.149 ( -4.266 0.178 -3.388) 5.450 5.438 ( 1.790 8.687 -1.241) 8.956 5.718 ( -1.740 -7.097 0.072) 7.307 6.113 ( 2.327 -0.337 2.236) 3.244 6.218 ( -0.475 -0.055 0.423) 0.639 6.235 ( -0.101 0.477 -0.052) 0.490 7.554 ( 0.064 -3.061 0.198) 3.068 7.757 ( 4.569 3.328 1.929) 5.973 7.851 ( 1.987 -3.853 5.355) 6.890 14.918 ( 0.506 -0.477 0.099) 0.702 15.013 ( 1.827 -1.946 2.327) 3.542 15.380 ( 2.663 1.362 0.909) 3.127 15.463 ( 0.673 -1.230 3.900) 4.145 15.993 ( -5.891 1.983 -9.248) 11.142 16.031 ( -1.050 0.263 -0.964) 1.449 ======================= 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 1.64e-04 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| 1.238 ( 3.733 -2.388 -3.900) 5.903 1.388 ( -5.071 0.249 0.271) 5.084 1.495 ( -0.414 3.723 -0.482) 3.777 1.510 ( -0.145 -5.449 -0.514) 5.475 1.791 ( 3.128 1.946 2.071) 4.226 1.908 ( 1.681 -3.923 2.344) 4.870 1.933 ( 2.489 -2.903 1.541) 4.123 1.955 ( 0.681 0.268 -1.110) 1.330 2.110 ( 6.330 -0.141 0.563) 6.357 2.222 ( 5.203 -9.955 -12.125) 16.528 2.566 ( -7.289 4.928 0.128) 8.800 2.870 ( -15.405 4.460 -0.564) 16.047 4.991 ( 1.549 0.343 0.429) 1.643 5.028 ( 3.124 -1.160 0.477) 3.366 5.099 ( -0.352 0.749 1.894) 2.067 5.171 ( -5.658 -0.960 -1.924) 6.053 5.506 ( 2.880 5.356 3.996) 7.277 5.651 ( -2.558 -4.088 -5.055) 6.986 6.107 ( 2.444 0.087 1.587) 2.916 6.205 ( 0.935 -0.702 -0.668) 1.346 6.244 ( -0.305 -0.240 0.233) 0.453 7.533 ( 0.735 -0.114 -0.040) 0.744 7.757 ( 5.206 2.995 1.509) 6.193 7.828 ( 2.376 -3.798 2.590) 5.175 14.911 ( 0.758 0.355 0.010) 0.837 14.999 ( 1.844 -0.508 1.219) 2.268 15.374 ( 2.414 1.350 0.504) 2.812 15.462 ( 1.607 -2.595 2.197) 3.761 16.013 ( -4.495 1.962 -3.169) 5.839 16.055 ( -5.615 1.125 -1.509) 5.922 ======================= 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 1.64e-04 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| 1.105 ( 7.464 -5.267 -0.000) 9.136 1.406 ( 2.381 -9.102 -0.000) 9.408 1.450 ( -5.589 0.262 0.000) 5.595 1.553 ( -0.992 4.459 0.000) 4.568 1.774 ( 3.747 -0.720 -0.000) 3.816 1.826 ( 1.220 -8.444 -0.000) 8.532 1.859 ( 5.279 -2.215 -0.000) 5.725 1.959 ( 4.002 1.896 0.000) 4.429 2.003 ( 3.114 -6.520 -0.000) 7.225 2.030 ( 8.444 -0.619 -0.000) 8.467 2.569 ( -3.015 -12.384 -0.000) 12.745 3.079 ( -8.261 6.955 0.000) 10.799 4.978 ( 1.332 0.494 0.000) 1.421 5.026 ( -0.467 2.539 0.000) 2.582 5.117 ( -0.023 0.425 0.000) 0.426 5.208 ( -5.858 -2.022 -0.000) 6.197 5.557 ( -5.286 -8.146 -0.000) 9.711 5.598 ( 5.108 8.055 0.000) 9.538 6.095 ( 2.230 0.654 0.000) 2.323 6.177 ( 1.343 -1.143 -0.000) 1.764 6.236 ( 0.571 -1.097 -0.000) 1.237 7.537 ( 1.248 3.016 0.000) 3.264 7.741 ( 4.676 2.397 0.000) 5.255 7.777 ( 1.978 -3.138 -0.000) 3.709 14.910 ( 0.880 1.252 0.000) 1.531 14.987 ( 1.790 0.544 0.000) 1.871 15.368 ( 1.523 0.979 0.000) 1.810 15.428 ( 1.270 -2.393 -0.000) 2.709 16.040 ( -1.426 0.473 0.000) 1.502 16.156 ( -9.584 2.215 0.000) 9.836 ======================= 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 1.64e-04 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| 1.196 ( -0.000 1.831 7.547) 7.766 1.283 ( -0.000 6.852 4.315) 8.098 1.341 ( 0.000 0.055 -3.968) 3.969 1.575 ( 0.000 -0.936 -2.698) 2.856 1.702 ( -0.000 6.650 -0.434) 6.665 1.704 ( -0.000 4.724 1.222) 4.880 1.886 ( -0.000 5.455 -0.028) 5.455 2.023 ( -0.000 7.686 2.692) 8.143 2.124 ( -0.000 5.923 6.406) 8.724 2.149 ( -0.000 0.068 2.480) 2.481 2.181 ( -0.000 0.079 5.105) 5.106 2.928 ( 0.000 -9.228 -21.485) 23.383 5.032 ( -0.000 0.517 3.053) 3.097 5.071 ( 0.000 0.499 -2.844) 2.888 5.096 ( 0.000 -2.152 0.697) 2.262 5.137 ( 0.000 -0.569 0.119) 0.582 5.205 ( -0.000 9.204 -4.015) 10.042 5.911 ( 0.000 -7.249 5.165) 8.901 6.161 ( -0.000 -0.516 1.611) 1.691 6.182 ( -0.000 0.931 1.008) 1.372 6.225 ( -0.000 0.623 0.533) 0.820 7.648 ( 0.000 -4.532 0.175) 4.535 7.736 ( -0.000 2.683 0.531) 2.735 7.962 ( -0.000 -3.084 6.627) 7.310 14.940 ( 0.000 -0.639 -0.015) 0.640 15.137 ( 0.000 -6.539 3.912) 7.620 15.391 ( -0.000 2.018 0.206) 2.028 15.440 ( -0.000 2.280 4.932) 5.434 15.881 ( 0.000 1.929 -12.870) 13.014 16.014 ( 0.000 0.323 -1.222) 1.264 ======================= 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 1.64e-04 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| 1.284 ( -1.767 0.218 1.999) 2.677 1.308 ( -0.303 0.185 -1.355) 1.401 1.372 ( -0.244 4.920 0.621) 4.965 1.567 ( -4.283 -2.405 -0.914) 4.997 1.757 ( 2.340 5.375 0.398) 5.876 1.782 ( -0.885 7.118 0.491) 7.190 2.042 ( -11.035 10.380 0.733) 15.167 2.072 ( 0.609 -5.485 5.527) 7.811 2.125 ( 0.778 -5.675 1.764) 5.993 2.211 ( 2.361 0.020 2.347) 3.329 2.360 ( -4.492 20.125 0.172) 20.621 2.583 ( 3.258 -10.041 -15.802) 19.004 5.064 ( -1.100 -1.045 -0.008) 1.517 5.067 ( -1.080 -2.205 -0.444) 2.495 5.074 ( -0.467 0.664 1.356) 1.581 5.122 ( 1.393 -0.922 -0.024) 1.670 5.293 ( -0.330 12.048 -2.065) 12.229 5.845 ( 1.452 -9.895 2.072) 10.214 6.160 ( 1.935 -0.106 1.263) 2.313 6.211 ( -1.367 0.636 0.625) 1.632 6.229 ( 0.145 0.041 -0.315) 0.349 7.599 ( -0.252 -4.717 0.082) 4.724 7.766 ( 2.367 3.857 0.544) 4.558 7.971 ( 1.424 -4.211 3.639) 5.745 14.930 ( 0.377 -0.643 0.000) 0.746 15.092 ( 1.350 -5.004 1.628) 5.432 15.399 ( 3.178 2.628 0.358) 4.139 15.533 ( -0.789 -1.074 6.647) 6.779 15.795 ( -4.119 3.715 -10.264) 11.667 16.010 ( -0.500 0.339 -0.629) 0.872 ======================= 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 1.64e-04 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| 1.269 ( 1.915 -1.027 -0.000) 2.173 1.340 ( -3.563 0.165 0.000) 3.567 1.430 ( -0.532 4.791 0.000) 4.820 1.562 ( -2.636 -5.241 -0.000) 5.866 1.791 ( 2.787 5.232 0.000) 5.928 1.877 ( -0.870 7.097 0.000) 7.150 2.024 ( 0.132 -8.322 -0.000) 8.323 2.040 ( 2.937 -6.376 -0.000) 7.020 2.178 ( 5.289 -0.209 -0.000) 5.293 2.322 ( 4.882 -10.629 -0.000) 11.697 2.333 ( -14.990 12.188 0.000) 19.319 2.634 ( -10.171 12.471 0.000) 16.093 5.022 ( 1.397 -2.437 -0.000) 2.809 5.083 ( 3.021 -1.417 -0.000) 3.337 5.096 ( -1.019 0.624 0.000) 1.195 5.105 ( -4.738 -0.261 -0.000) 4.746 5.420 ( 0.548 12.525 0.000) 12.537 5.724 ( 0.968 -10.497 -0.000) 10.542 6.143 ( 2.408 -0.012 -0.000) 2.408 6.217 ( 0.537 -0.579 -0.000) 0.790 6.236 ( -1.062 0.404 0.000) 1.136 7.556 ( 0.118 -3.118 -0.000) 3.121 7.777 ( 4.244 3.996 0.000) 5.830 7.920 ( 2.327 -4.622 -0.000) 5.175 14.919 ( 0.669 -0.293 -0.000) 0.730 15.042 ( 1.671 -2.532 -0.000) 3.033 15.391 ( 3.568 2.344 0.000) 4.269 15.532 ( 1.625 -3.576 -0.000) 3.928 15.862 ( -8.181 4.572 0.000) 9.372 16.019 ( -1.235 0.330 0.000) 1.279 ======================= 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 1.64e-04 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| 1.289 ( 0.000 -0.134 0.000) 0.134 1.298 ( -0.000 0.224 0.000) 0.224 1.332 ( -0.000 3.301 0.000) 3.301 1.533 ( -0.000 0.343 0.000) 0.343 1.696 ( -0.000 8.793 0.000) 8.793 1.718 ( -0.000 4.212 0.000) 4.212 1.887 ( -0.000 6.512 0.000) 6.512 2.048 ( -0.000 19.247 0.000) 19.247 2.179 ( 0.000 -5.136 0.000) 5.136 2.238 ( -0.000 0.072 0.000) 0.072 2.239 ( 0.000 -2.658 0.000) 2.658 2.610 ( 0.000 -8.178 -0.000) 8.178 5.038 ( 0.000 -0.057 0.000) 0.057 5.073 ( -0.000 0.705 0.000) 0.705 5.112 ( 0.000 -2.977 -0.000) 2.977 5.139 ( 0.000 -0.658 0.000) 0.658 5.155 ( -0.000 9.828 0.000) 9.828 5.969 ( 0.000 -7.990 0.000) 7.990 6.180 ( -0.000 0.211 0.000) 0.211 6.193 ( -0.000 0.910 0.000) 0.910 6.230 ( 0.000 -0.181 -0.000) 0.181 7.650 ( 0.000 -4.520 0.000) 4.520 7.742 ( -0.000 3.064 0.000) 3.064 8.042 ( 0.000 -3.236 0.000) 3.236 14.939 ( 0.000 -0.615 0.000) 0.615 15.182 ( 0.000 -7.828 -0.000) 7.828 15.393 ( -0.000 2.249 0.000) 2.249 15.603 ( -0.000 8.416 -0.000) 8.416 15.626 ( 0.000 -2.591 0.000) 2.591 16.000 ( -0.000 0.339 0.000) 0.339 ======================= 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 1.64e-04 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| 1.239 ( -0.000 1.739 4.481) 4.807 1.342 ( -0.000 -0.004 -3.790) 3.790 1.431 ( 0.000 6.469 -0.029) 6.469 1.527 ( 0.000 -3.572 -1.240) 3.781 1.838 ( 0.000 4.597 2.480) 5.223 1.839 ( -0.000 7.653 0.255) 7.657 1.963 ( -0.000 -3.422 4.054) 5.305 2.034 ( -0.000 -6.252 2.619) 6.778 2.071 ( -0.000 10.286 2.701) 10.634 2.184 ( 0.000 0.376 4.966) 4.981 2.510 ( 0.000 6.484 -2.737) 7.038 2.715 ( -0.000 -4.782 -19.426) 20.006 5.026 ( 0.000 -2.530 1.132) 2.772 5.054 ( -0.000 1.022 3.101) 3.265 5.086 ( 0.000 0.772 -4.088) 4.161 5.120 ( 0.000 -0.919 -0.211) 0.943 5.462 ( 0.000 12.647 -2.984) 12.994 5.696 ( -0.000 -11.697 3.310) 12.156 6.149 ( -0.000 -0.465 2.422) 2.466 6.201 ( -0.000 0.830 0.832) 1.176 6.237 ( -0.000 0.314 -0.504) 0.594 7.553 ( -0.000 -2.886 0.231) 2.895 7.817 ( -0.000 4.422 1.412) 4.642 7.874 ( -0.000 -4.521 5.902) 7.434 14.924 ( 0.000 -0.660 0.300) 0.725 15.035 ( 0.000 -2.196 2.112) 3.047 15.441 ( 0.000 -1.684 5.233) 5.498 15.452 ( -0.000 3.394 0.822) 3.492 15.912 ( -0.000 0.057 -10.693) 10.693 16.020 ( -0.000 0.192 -1.365) 1.378 ======================= 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 1.64e-04 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| 1.286 ( -0.162 0.000 -0.162) 0.229 1.311 ( -0.761 0.000 -0.761) 1.076 1.483 ( -1.000 -0.000 -1.000) 1.414 1.484 ( -0.853 0.000 -0.853) 1.206 1.867 ( 3.304 0.000 3.304) 4.673 1.924 ( 0.602 -0.000 0.602) 0.851 1.958 ( -0.616 0.000 -0.616) 0.872 1.990 ( 2.074 -0.000 2.074) 2.933 2.211 ( 2.320 0.000 2.320) 3.281 2.299 ( -4.739 -0.000 -4.739) 6.702 2.311 ( -5.336 0.000 -5.336) 7.547 2.649 ( -3.375 -0.000 -3.375) 4.772 5.016 ( 0.664 0.000 0.664) 0.939 5.066 ( -2.296 0.000 -2.296) 3.248 5.096 ( 0.991 -0.000 0.991) 1.402 5.100 ( 0.422 0.000 0.422) 0.596 5.562 ( 2.047 -0.000 2.047) 2.894 5.603 ( -1.713 0.000 -1.713) 2.422 6.160 ( 1.873 0.000 1.873) 2.649 6.218 ( 0.009 0.000 0.009) 0.013 6.229 ( -0.600 0.000 -0.600) 0.848 7.538 ( -0.014 0.000 -0.014) 0.020 7.863 ( 2.425 0.000 2.425) 3.430 7.869 ( 1.747 -0.000 1.747) 2.471 14.922 ( 0.225 0.000 0.225) 0.318 15.034 ( 0.968 0.000 0.968) 1.369 15.453 ( 3.401 0.000 3.401) 4.810 15.492 ( 1.212 -0.000 1.212) 1.714 15.844 ( -6.535 0.000 -6.535) 9.242 16.014 ( -0.635 0.000 -0.635) 0.898 ======================= 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 1.64e-04 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| 1.287 ( 0.000 -0.040 0.000) 0.040 1.302 ( -0.000 0.096 0.000) 0.096 1.423 ( -0.000 4.526 0.000) 4.526 1.510 ( 0.000 -2.804 0.000) 2.804 1.842 ( -0.000 7.456 0.000) 7.456 1.871 ( -0.000 7.478 0.000) 7.478 2.025 ( 0.000 -8.308 -0.000) 8.308 2.073 ( 0.000 -6.901 0.000) 6.901 2.104 ( -0.000 12.000 0.000) 12.000 2.240 ( -0.000 0.045 0.000) 0.045 2.378 ( 0.000 -12.132 -0.000) 12.132 2.535 ( -0.000 13.710 0.000) 13.710 5.037 ( 0.000 -0.035 0.000) 0.035 5.039 ( 0.000 -2.603 0.000) 2.603 5.094 ( -0.000 1.116 0.000) 1.116 5.119 ( 0.000 -1.087 0.000) 1.087 5.430 ( -0.000 14.017 0.000) 14.017 5.734 ( 0.000 -12.811 0.000) 12.811 6.185 ( -0.000 0.129 0.000) 0.129 6.211 ( -0.000 0.679 0.000) 0.679 6.223 ( 0.000 -0.423 -0.000) 0.423 7.554 ( 0.000 -2.950 0.000) 2.950 7.833 ( -0.000 4.921 0.000) 4.921 7.947 ( 0.000 -5.045 0.000) 5.045 14.927 ( 0.000 -0.391 0.000) 0.391 15.061 ( 0.000 -2.889 0.000) 2.889 15.462 ( -0.000 3.786 0.000) 3.786 15.550 ( 0.000 -3.995 0.000) 3.995 15.738 ( -0.000 3.353 0.000) 3.353 16.006 ( -0.000 0.126 0.000) 0.126 =================== 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 87.006 87.006 87.006 0.000 -0.000 -0.000 3/30000 20.0 20.483 20.483 20.483 0.000 -0.000 -0.000 3/30000 30.0 13.708 13.708 13.708 0.000 -0.000 -0.000 3/30000 40.0 10.778 10.778 10.778 0.000 -0.000 -0.000 3/30000 50.0 8.985 8.985 8.985 0.000 -0.000 -0.000 3/30000 60.0 7.741 7.741 7.741 0.000 -0.000 -0.000 3/30000 70.0 6.810 6.810 6.810 0.000 -0.000 -0.000 3/30000 80.0 6.082 6.082 6.082 0.000 -0.000 -0.000 3/30000 90.0 5.495 5.495 5.495 0.000 -0.000 -0.000 3/30000 100.0 5.011 5.011 5.011 0.000 -0.000 -0.000 3/30000 110.0 4.605 4.605 4.605 0.000 -0.000 -0.000 3/30000 120.0 4.261 4.261 4.261 0.000 -0.000 -0.000 3/30000 130.0 3.965 3.965 3.965 0.000 -0.000 -0.000 3/30000 140.0 3.709 3.709 3.709 0.000 -0.000 -0.000 3/30000 150.0 3.484 3.484 3.484 0.000 -0.000 -0.000 3/30000 160.0 3.286 3.286 3.286 0.000 -0.000 -0.000 3/30000 170.0 3.109 3.109 3.109 0.000 -0.000 -0.000 3/30000 180.0 2.951 2.951 2.951 0.000 -0.000 -0.000 3/30000 190.0 2.809 2.809 2.809 0.000 -0.000 -0.000 3/30000 200.0 2.680 2.680 2.680 0.000 -0.000 -0.000 3/30000 210.0 2.562 2.562 2.562 0.000 -0.000 -0.000 3/30000 220.0 2.454 2.454 2.454 0.000 -0.000 -0.000 3/30000 230.0 2.355 2.355 2.355 0.000 -0.000 -0.000 3/30000 240.0 2.264 2.264 2.264 0.000 -0.000 -0.000 3/30000 250.0 2.180 2.180 2.180 0.000 -0.000 -0.000 3/30000 260.0 2.102 2.102 2.102 0.000 -0.000 -0.000 3/30000 270.0 2.029 2.029 2.029 0.000 -0.000 -0.000 3/30000 280.0 1.961 1.961 1.961 0.000 -0.000 -0.000 3/30000 290.0 1.897 1.897 1.897 0.000 -0.000 -0.000 3/30000 300.0 1.838 1.838 1.838 0.000 -0.000 -0.000 3/30000 310.0 1.782 1.782 1.782 0.000 -0.000 -0.000 3/30000 320.0 1.729 1.729 1.729 0.000 -0.000 -0.000 3/30000 330.0 1.679 1.679 1.679 0.000 -0.000 -0.000 3/30000 340.0 1.632 1.632 1.632 0.000 -0.000 -0.000 3/30000 350.0 1.588 1.588 1.588 0.000 -0.000 -0.000 3/30000 360.0 1.546 1.546 1.546 0.000 -0.000 -0.000 3/30000 370.0 1.506 1.506 1.506 0.000 -0.000 -0.000 3/30000 380.0 1.468 1.468 1.468 0.000 -0.000 -0.000 3/30000 390.0 1.432 1.432 1.432 0.000 -0.000 -0.000 3/30000 400.0 1.397 1.397 1.397 0.000 -0.000 -0.000 3/30000 410.0 1.365 1.365 1.365 0.000 -0.000 -0.000 3/30000 420.0 1.333 1.333 1.333 0.000 -0.000 -0.000 3/30000 430.0 1.303 1.303 1.303 0.000 -0.000 -0.000 3/30000 440.0 1.275 1.275 1.275 0.000 -0.000 -0.000 3/30000 450.0 1.247 1.247 1.247 0.000 -0.000 -0.000 3/30000 460.0 1.221 1.221 1.221 0.000 -0.000 -0.000 3/30000 470.0 1.196 1.196 1.196 0.000 -0.000 -0.000 3/30000 480.0 1.172 1.172 1.172 0.000 -0.000 -0.000 3/30000 490.0 1.149 1.149 1.149 0.000 -0.000 -0.000 3/30000 500.0 1.126 1.126 1.126 0.000 -0.000 -0.000 3/30000 510.0 1.105 1.105 1.105 0.000 -0.000 -0.000 3/30000 520.0 1.084 1.084 1.084 0.000 -0.000 -0.000 3/30000 530.0 1.064 1.064 1.064 0.000 -0.000 -0.000 3/30000 540.0 1.045 1.045 1.045 0.000 -0.000 -0.000 3/30000 550.0 1.026 1.026 1.026 0.000 -0.000 -0.000 3/30000 560.0 1.009 1.009 1.009 0.000 -0.000 -0.000 3/30000 570.0 0.991 0.991 0.991 0.000 -0.000 -0.000 3/30000 580.0 0.975 0.975 0.975 0.000 -0.000 -0.000 3/30000 590.0 0.958 0.958 0.958 0.000 -0.000 -0.000 3/30000 600.0 0.943 0.943 0.943 0.000 -0.000 -0.000 3/30000 610.0 0.928 0.928 0.928 0.000 -0.000 -0.000 3/30000 620.0 0.913 0.913 0.913 0.000 -0.000 -0.000 3/30000 630.0 0.899 0.899 0.899 0.000 -0.000 -0.000 3/30000 640.0 0.885 0.885 0.885 0.000 -0.000 -0.000 3/30000 650.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/30000 660.0 0.859 0.859 0.859 0.000 -0.000 -0.000 3/30000 670.0 0.846 0.846 0.846 0.000 -0.000 -0.000 3/30000 680.0 0.834 0.834 0.834 0.000 -0.000 -0.000 3/30000 690.0 0.822 0.822 0.822 0.000 -0.000 -0.000 3/30000 700.0 0.810 0.810 0.810 0.000 -0.000 -0.000 3/30000 710.0 0.799 0.799 0.799 0.000 -0.000 -0.000 3/30000 720.0 0.788 0.788 0.788 0.000 -0.000 -0.000 3/30000 730.0 0.778 0.778 0.778 0.000 -0.000 -0.000 3/30000 740.0 0.767 0.767 0.767 0.000 -0.000 -0.000 3/30000 750.0 0.757 0.757 0.757 0.000 -0.000 -0.000 3/30000 760.0 0.747 0.747 0.747 0.000 -0.000 -0.000 3/30000 770.0 0.738 0.738 0.738 0.000 -0.000 -0.000 3/30000 780.0 0.728 0.728 0.728 0.000 -0.000 -0.000 3/30000 790.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/30000 800.0 0.710 0.710 0.710 0.000 -0.000 -0.000 3/30000 810.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/30000 820.0 0.693 0.693 0.693 0.000 -0.000 -0.000 3/30000 830.0 0.685 0.685 0.685 0.000 -0.000 -0.000 3/30000 840.0 0.677 0.677 0.677 0.000 -0.000 -0.000 3/30000 850.0 0.669 0.669 0.669 0.000 -0.000 -0.000 3/30000 860.0 0.661 0.661 0.661 0.000 -0.000 -0.000 3/30000 870.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/30000 880.0 0.646 0.646 0.646 0.000 -0.000 -0.000 3/30000 890.0 0.639 0.639 0.639 0.000 -0.000 -0.000 3/30000 900.0 0.632 0.632 0.632 0.000 -0.000 -0.000 3/30000 910.0 0.625 0.625 0.625 0.000 -0.000 -0.000 3/30000 920.0 0.619 0.619 0.619 0.000 -0.000 -0.000 3/30000 930.0 0.612 0.612 0.612 0.000 -0.000 -0.000 3/30000 940.0 0.606 0.606 0.606 0.000 -0.000 -0.000 3/30000 950.0 0.599 0.599 0.599 0.000 -0.000 -0.000 3/30000 960.0 0.593 0.593 0.593 0.000 -0.000 -0.000 3/30000 970.0 0.587 0.587 0.587 0.000 -0.000 -0.000 3/30000 980.0 0.581 0.581 0.581 0.000 -0.000 -0.000 3/30000 990.0 0.575 0.575 0.575 0.000 -0.000 -0.000 3/30000 1000.0 0.570 0.570 0.570 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 17:22:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|