----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.559298455000000 4.559298455000000 b 4.559298455000000 0.000000000000000 4.559298455000000 c 4.559298455000000 4.559298455000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 *4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 *5 F 0.28992183993988 0.71007816006012 0.71007816006012 18.998 6 F 0.28992183993988 0.28992183993988 0.71007816006012 18.998 7 F 0.71007816006012 0.71007816006012 0.28992183993988 18.998 8 F 0.28992183993988 0.71007816006012 0.28992183993988 18.998 9 F 0.71007816006012 0.28992183993988 0.71007816006012 18.998 10 F 0.71007816006011 0.28992183993989 0.28992183993989 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.118596910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118596910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.118596910000001 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 3 10 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 3 11 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 3 12 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 3 *13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.71007816006012 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.78992183993988 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.71007816006012 18.998 > 7 20 F 0.50000000000000 0.78992183993988 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.21007816006012 0.00000000000000 18.998 > 9 22 F 0.28992183993989 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.71007816006012 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.28992183993989 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.21007816006012 18.998 > 7 26 F 0.50000000000000 0.28992183993989 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.71007816006012 0.50000000000000 18.998 > 9 28 F 0.28992183993989 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.21007816006012 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.28992183993989 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.21007816006012 18.998 > 7 32 F 0.00000000000000 0.78992183993988 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.21007816006012 0.50000000000000 18.998 > 9 34 F 0.78992183993988 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.21007816006012 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.78992183993988 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.71007816006012 18.998 > 7 38 F 0.00000000000000 0.28992183993989 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.71007816006012 0.00000000000000 18.998 > 9 40 F 0.78992183993988 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.118596910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118596910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.118596910000001 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 3 10 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 3 11 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 3 12 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 3 *13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.71007816006012 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.78992183993988 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.71007816006012 18.998 > 7 20 F 0.50000000000000 0.78992183993988 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.21007816006012 0.00000000000000 18.998 > 9 22 F 0.28992183993989 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.71007816006012 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.28992183993989 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.21007816006012 18.998 > 7 26 F 0.50000000000000 0.28992183993989 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.71007816006012 0.50000000000000 18.998 > 9 28 F 0.28992183993989 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.21007816006012 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.28992183993989 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.21007816006012 18.998 > 7 32 F 0.00000000000000 0.78992183993988 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.21007816006012 0.50000000000000 18.998 > 9 34 F 0.78992183993988 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.21007816006012 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.78992183993988 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.71007816006012 18.998 > 7 38 F 0.00000000000000 0.28992183993989 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.71007816006012 0.00000000000000 18.998 > 9 40 F 0.78992183993988 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 2 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 3 Tl 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 4 Ga 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 5 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 6 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 7 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 8 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 9 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 10 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:51:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.559298455000000 4.559298455000000 b 4.559298455000000 0.000000000000000 4.559298455000000 c 4.559298455000000 4.559298455000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 5 F 0.28992183993988 0.71007816006012 0.71007816006012 18.998 6 F 0.28992183993988 0.28992183993988 0.71007816006012 18.998 7 F 0.71007816006012 0.71007816006012 0.28992183993988 18.998 8 F 0.28992183993988 0.71007816006012 0.28992183993988 18.998 9 F 0.71007816006012 0.28992183993988 0.71007816006012 18.998 10 F 0.71007816006011 0.28992183993989 0.28992183993989 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.118596910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118596910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.118596910000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 9 10 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 9 11 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 9 12 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 9 13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.71007816006012 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.78992183993988 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.71007816006012 18.998 > 19 20 F 0.50000000000000 0.78992183993988 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.21007816006012 0.00000000000000 18.998 > 21 22 F 0.28992183993989 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.71007816006012 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.28992183993989 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.21007816006012 18.998 > 19 26 F 0.50000000000000 0.28992183993989 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.71007816006012 0.50000000000000 18.998 > 21 28 F 0.28992183993989 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.21007816006012 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.28992183993989 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.21007816006012 18.998 > 19 32 F 0.00000000000000 0.78992183993988 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.21007816006012 0.50000000000000 18.998 > 21 34 F 0.78992183993988 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.21007816006012 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.78992183993988 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.71007816006012 18.998 > 19 38 F 0.00000000000000 0.28992183993989 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.71007816006012 0.00000000000000 18.998 > 21 40 F 0.78992183993988 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 2 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 3 Tl 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 4 Ga 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 5 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 6 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 7 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 8 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 9 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 10 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000208 (xzy) 0.00000208 (xzy) 0.00000208 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.559298455000000 4.559298455000000 b 4.559298455000000 0.000000000000000 4.559298455000000 c 4.559298455000000 4.559298455000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 5 F 0.28992183993988 0.71007816006012 0.71007816006012 18.998 6 F 0.28992183993988 0.28992183993988 0.71007816006012 18.998 7 F 0.71007816006012 0.71007816006012 0.28992183993988 18.998 8 F 0.28992183993988 0.71007816006012 0.28992183993988 18.998 9 F 0.71007816006012 0.28992183993988 0.71007816006012 18.998 10 F 0.71007816006011 0.28992183993989 0.28992183993989 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.118596910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118596910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.118596910000001 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 9 10 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 9 11 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 9 12 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 9 13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.71007816006012 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.78992183993988 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.71007816006012 18.998 > 19 20 F 0.50000000000000 0.78992183993988 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.21007816006012 0.00000000000000 18.998 > 21 22 F 0.28992183993989 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.71007816006012 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.28992183993989 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.21007816006012 18.998 > 19 26 F 0.50000000000000 0.28992183993989 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.71007816006012 0.50000000000000 18.998 > 21 28 F 0.28992183993989 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.21007816006012 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.28992183993989 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.21007816006012 18.998 > 19 32 F 0.00000000000000 0.78992183993988 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.21007816006012 0.50000000000000 18.998 > 21 34 F 0.78992183993988 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.21007816006012 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.78992183993988 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.71007816006012 18.998 > 19 38 F 0.00000000000000 0.28992183993989 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.71007816006012 0.00000000000000 18.998 > 21 40 F 0.78992183993988 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 0.0000000 0.0000000 0.0000000 2.7181935 -------------------------- Born effective charges -------------------------- 1 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 2 Cs 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 0.0000000 0.0000000 0.0000000 1.3617609 3 Tl 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 0.0000000 0.0000000 0.0000000 1.7489191 4 Ga 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 0.0000000 0.0000000 0.0000000 3.3892430 5 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 6 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 7 F -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 8 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 9 F -0.9591274 0.0000000 0.0000000 0.0000000 -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 10 F -2.0125872 0.0000000 0.0000000 0.0000000 -0.9591274 0.0000000 0.0000000 0.0000000 -0.9591274 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000208 (xzy) 0.00000208 (xzy) 0.00000208 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.719 ( 0.000 0.000 0.000) 0.000 7.719 ( 0.000 0.000 0.000) 0.000 7.719 ( 0.000 0.000 0.000) 0.000 10.454 ( 0.000 0.000 0.000) 0.000 10.454 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 15.194 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( -7.090 7.090 7.090) 12.280 0.249 ( -7.090 7.090 7.090) 12.280 0.601 ( -16.182 16.182 16.182) 28.029 0.891 ( -3.612 3.612 3.612) 6.256 0.891 ( -3.612 3.612 3.612) 6.256 0.923 ( -5.162 5.162 5.162) 8.940 1.585 ( 2.873 -2.873 -2.873) 4.977 1.622 ( 1.184 -1.184 -1.184) 2.051 1.622 ( 1.184 -1.184 -1.184) 2.051 1.786 ( -1.539 1.539 1.539) 2.666 1.786 ( -1.539 1.539 1.539) 2.666 1.853 ( -0.254 0.254 0.254) 0.441 2.412 ( 1.663 -1.663 -1.663) 2.881 2.412 ( 1.663 -1.663 -1.663) 2.881 4.017 ( 4.082 -4.082 -4.082) 7.070 4.417 ( 0.299 -0.299 -0.299) 0.518 4.436 ( -0.715 0.715 0.715) 1.238 4.436 ( -0.715 0.715 0.715) 1.238 7.029 ( -0.001 0.001 0.001) 0.002 7.029 ( -0.001 0.001 0.001) 0.002 7.082 ( -2.751 2.751 2.751) 4.765 7.718 ( 0.019 -0.019 -0.019) 0.034 7.718 ( 0.019 -0.019 -0.019) 0.034 8.345 ( -0.548 0.548 0.548) 0.949 10.475 ( -1.111 1.111 1.111) 1.924 10.475 ( -1.111 1.111 1.111) 1.924 12.735 ( 1.275 -1.275 -1.275) 2.209 12.735 ( 1.275 -1.275 -1.275) 2.209 14.562 ( 1.458 -1.458 -1.458) 2.525 15.184 ( 0.532 -0.532 -0.532) 0.921 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -7.517 7.517 7.517) 13.020 0.518 ( -7.517 7.517 7.517) 13.020 1.051 ( -4.719 4.719 4.719) 8.174 1.051 ( -4.719 4.719 4.719) 8.174 1.147 ( -6.479 6.479 6.479) 11.221 1.165 ( -14.056 14.056 14.056) 24.345 1.466 ( 3.169 -3.169 -3.169) 5.490 1.559 ( 2.308 -2.308 -2.308) 3.998 1.559 ( 2.308 -2.308 -2.308) 3.998 1.858 ( -2.245 2.245 2.245) 3.889 1.858 ( -2.245 2.245 2.245) 3.889 1.860 ( -0.432 0.432 0.432) 0.748 2.328 ( 2.843 -2.843 -2.843) 4.925 2.328 ( 2.843 -2.843 -2.843) 4.925 3.804 ( 7.357 -7.357 -7.357) 12.743 4.402 ( 0.490 -0.490 -0.490) 0.849 4.470 ( -1.042 1.042 1.042) 1.804 4.470 ( -1.042 1.042 1.042) 1.804 7.030 ( -0.047 0.047 0.047) 0.082 7.030 ( -0.047 0.047 0.047) 0.082 7.213 ( -4.132 4.132 4.132) 7.157 7.717 ( 0.053 -0.053 -0.053) 0.092 7.717 ( 0.053 -0.053 -0.053) 0.092 8.370 ( -0.770 0.770 0.770) 1.333 10.530 ( -1.802 1.802 1.802) 3.122 10.530 ( -1.802 1.802 1.802) 3.122 12.672 ( 2.050 -2.050 -2.050) 3.550 12.672 ( 2.050 -2.050 -2.050) 3.550 14.492 ( 2.189 -2.189 -2.189) 3.791 15.157 ( 0.903 -0.903 -0.903) 1.564 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -7.304 7.304 7.304) 12.651 0.791 ( -7.304 7.304 7.304) 12.651 1.212 ( -3.760 3.760 3.760) 6.512 1.212 ( -3.760 3.760 3.760) 6.512 1.345 ( 2.139 -2.139 -2.139) 3.705 1.362 ( -4.908 4.908 4.908) 8.501 1.451 ( 3.592 -3.592 -3.592) 6.222 1.451 ( 3.592 -3.592 -3.592) 6.222 1.563 ( -4.757 4.757 4.757) 8.240 1.941 ( -2.221 2.221 2.221) 3.847 1.941 ( -2.221 2.221 2.221) 3.847 1.974 ( -7.626 7.626 7.626) 13.209 2.216 ( 3.114 -3.114 -3.114) 5.394 2.216 ( 3.114 -3.114 -3.114) 5.394 3.495 ( 9.274 -9.274 -9.274) 16.063 4.383 ( 0.467 -0.467 -0.467) 0.808 4.506 ( -0.856 0.856 0.856) 1.483 4.506 ( -0.856 0.856 0.856) 1.483 7.033 ( -0.096 0.096 0.096) 0.166 7.033 ( -0.096 0.096 0.096) 0.166 7.361 ( -3.617 3.617 3.617) 6.265 7.715 ( 0.075 -0.075 -0.075) 0.130 7.715 ( 0.075 -0.075 -0.075) 0.130 8.396 ( -0.578 0.578 0.578) 1.001 10.597 ( -1.704 1.704 1.704) 2.952 10.597 ( -1.704 1.704 1.704) 2.952 12.596 ( 1.917 -1.917 -1.917) 3.320 12.596 ( 1.917 -1.917 -1.917) 3.320 14.414 ( 1.881 -1.881 -1.881) 3.258 15.123 ( 0.880 -0.880 -0.880) 1.525 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -6.100 6.100 6.100) 10.566 1.041 ( -6.100 6.100 6.100) 10.566 1.266 ( 3.197 -3.197 -3.197) 5.537 1.266 ( 3.197 -3.197 -3.197) 5.537 1.290 ( 0.733 -0.733 -0.733) 1.270 1.340 ( 0.084 -0.084 -0.084) 0.145 1.340 ( 0.084 -0.084 -0.084) 0.145 1.487 ( -1.803 1.803 1.803) 3.123 1.614 ( 0.076 -0.076 -0.076) 0.132 2.017 ( -1.862 1.862 1.862) 3.225 2.017 ( -1.862 1.862 1.862) 3.225 2.113 ( 2.335 -2.335 -2.335) 4.044 2.113 ( 2.335 -2.335 -2.335) 4.044 2.314 ( -7.686 7.686 7.686) 13.312 3.174 ( 6.804 -6.804 -6.804) 11.786 4.371 ( 0.194 -0.194 -0.194) 0.337 4.528 ( -0.321 0.321 0.321) 0.557 4.528 ( -0.321 0.321 0.321) 0.557 7.036 ( -0.054 0.054 0.054) 0.094 7.036 ( -0.054 0.054 0.054) 0.094 7.457 ( -1.440 1.440 1.440) 2.494 7.712 ( 0.038 -0.038 -0.038) 0.066 7.712 ( 0.038 -0.038 -0.038) 0.066 8.410 ( -0.193 0.193 0.193) 0.334 10.643 ( -0.709 0.709 0.709) 1.229 10.643 ( -0.709 0.709 0.709) 1.229 12.544 ( 0.792 -0.792 -0.792) 1.372 12.544 ( 0.792 -0.792 -0.792) 1.372 14.365 ( 0.731 -0.731 -0.731) 1.267 15.099 ( 0.370 -0.370 -0.370) 0.641 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 0.000 -0.000 11.970) 11.970 0.266 ( 0.000 -0.000 11.970) 11.970 0.698 ( 0.000 -0.000 26.684) 26.684 0.859 ( 0.000 -0.000 3.074) 3.074 0.955 ( 0.000 -0.000 9.589) 9.589 0.955 ( 0.000 -0.000 9.589) 9.589 1.595 ( -0.000 0.000 -3.560) 3.560 1.595 ( -0.000 0.000 -3.560) 3.560 1.608 ( -0.000 0.000 -2.950) 2.950 1.750 ( -0.000 0.000 -0.842) 0.842 1.750 ( -0.000 0.000 -0.842) 0.842 1.892 ( 0.000 -0.000 3.436) 3.436 2.461 ( 0.000 -0.000 1.346) 1.346 2.461 ( 0.000 -0.000 1.346) 1.346 3.928 ( -0.000 0.000 -13.144) 13.144 4.426 ( 0.000 -0.000 0.331) 0.331 4.426 ( 0.000 -0.000 0.331) 0.331 4.446 ( 0.000 -0.000 1.841) 1.841 7.013 ( -0.000 0.000 -1.262) 1.262 7.013 ( -0.000 0.000 -1.262) 1.262 7.092 ( 0.000 -0.000 4.969) 4.969 7.735 ( 0.000 -0.000 1.264) 1.264 7.735 ( 0.000 -0.000 1.264) 1.264 8.345 ( 0.000 -0.000 1.172) 1.172 10.451 ( -0.000 0.000 -0.218) 0.218 10.568 ( 0.000 -0.000 9.141) 9.141 12.758 ( -0.000 0.000 -0.056) 0.056 12.758 ( -0.000 0.000 -0.056) 0.056 14.464 ( -0.000 0.000 -10.189) 10.189 15.181 ( -0.000 0.000 -1.064) 1.064 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -4.212 4.212 11.102) 12.599 0.487 ( -4.976 4.976 10.987) 13.047 0.959 ( -4.198 4.198 3.633) 6.960 1.098 ( -2.360 2.360 11.438) 11.915 1.108 ( -6.993 6.993 19.534) 21.895 1.123 ( -3.397 3.397 9.666) 10.793 1.499 ( 2.782 -2.782 -3.778) 5.454 1.539 ( 0.747 -0.747 -4.088) 4.223 1.575 ( 0.378 -0.378 -3.349) 3.391 1.759 ( -2.106 2.106 -1.960) 3.565 1.768 ( -2.565 2.565 -2.569) 4.445 1.947 ( -0.743 0.743 4.400) 4.524 2.382 ( 6.373 -6.373 0.904) 9.059 2.447 ( 2.672 -2.672 1.797) 4.184 3.741 ( 0.487 -0.487 -17.434) 17.448 4.420 ( 0.793 -0.793 0.529) 1.239 4.444 ( -0.946 0.946 0.578) 1.457 4.481 ( -0.563 0.563 2.294) 2.428 7.001 ( -0.498 0.498 -1.634) 1.779 7.036 ( -2.219 2.219 -1.497) 3.477 7.160 ( -0.671 0.671 5.114) 5.201 7.746 ( 0.516 -0.516 1.579) 1.740 7.750 ( 0.366 -0.366 2.847) 2.894 8.369 ( -0.196 0.196 1.822) 1.843 10.470 ( -1.764 1.764 -0.259) 2.508 10.660 ( 2.816 -2.816 12.203) 12.837 12.704 ( 3.313 -3.313 -0.363) 4.699 12.733 ( 1.899 -1.899 -0.074) 2.686 14.371 ( -3.532 3.532 -13.479) 14.375 15.159 ( 0.459 -0.459 -1.445) 1.585 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -5.993 5.993 9.848) 12.992 0.744 ( -5.424 5.424 9.784) 12.433 1.119 ( -4.997 4.997 3.250) 7.778 1.247 ( -1.440 1.440 7.217) 7.498 1.320 ( -3.896 3.896 6.267) 8.345 1.384 ( 2.469 -2.469 -0.849) 3.593 1.457 ( 1.995 -1.995 -3.638) 4.604 1.482 ( 0.143 -0.143 -0.106) 0.229 1.534 ( -3.771 3.771 6.305) 8.258 1.799 ( -3.649 3.649 -3.345) 6.149 1.845 ( -6.582 6.582 1.846) 9.490 2.027 ( -1.682 1.682 3.174) 3.967 2.215 ( 6.732 -6.732 -0.525) 9.534 2.382 ( 4.582 -4.582 2.305) 6.877 3.477 ( 3.132 -3.132 -18.297) 18.826 4.404 ( 1.017 -1.017 0.720) 1.608 4.480 ( -1.220 1.220 0.769) 1.889 4.519 ( -0.293 0.293 1.951) 1.994 7.000 ( -0.969 0.969 -1.542) 2.063 7.059 ( -0.416 0.416 -0.004) 0.589 7.246 ( -3.226 3.226 0.477) 4.587 7.747 ( 0.945 -0.945 1.448) 1.971 7.793 ( 0.775 -0.775 6.361) 6.454 8.392 ( -0.027 0.027 1.299) 1.300 10.526 ( -2.860 2.860 -0.203) 4.049 10.730 ( 3.793 -3.793 12.184) 13.313 12.619 ( 2.880 -2.880 -0.396) 4.092 12.670 ( 3.041 -3.041 -0.078) 4.301 14.297 ( -3.903 3.903 -13.375) 14.469 15.127 ( 0.630 -0.630 -1.485) 1.732 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -5.138 5.138 7.754) 10.626 0.987 ( -6.055 6.055 8.799) 12.278 1.253 ( -2.146 2.146 1.149) 3.246 1.297 ( 0.559 -0.559 -0.887) 1.188 1.326 ( 1.760 -1.760 -3.851) 4.586 1.350 ( 3.977 -3.977 0.604) 5.657 1.367 ( 1.428 -1.428 -1.121) 2.310 1.477 ( -1.683 1.683 3.887) 4.558 1.644 ( 0.043 -0.043 2.710) 2.710 1.851 ( -4.538 4.538 -4.577) 7.883 2.011 ( 1.124 -1.124 -7.785) 7.946 2.112 ( -2.312 2.312 7.555) 8.232 2.200 ( -7.353 7.353 7.522) 12.835 2.288 ( 5.397 -5.397 2.697) 8.095 3.165 ( 4.149 -4.149 -16.249) 17.276 4.391 ( 0.933 -0.933 1.035) 1.677 4.517 ( -0.871 0.871 0.881) 1.514 4.538 ( 0.209 -0.209 0.836) 0.886 7.010 ( -1.136 1.136 -1.093) 1.943 7.060 ( 0.562 -0.562 0.627) 1.012 7.312 ( -3.944 3.944 -4.374) 7.088 7.737 ( 1.068 -1.068 0.994) 1.809 7.856 ( 2.466 -2.466 9.712) 10.319 8.399 ( -0.081 0.081 -0.261) 0.285 10.594 ( -2.688 2.688 -0.107) 3.803 10.762 ( 4.568 -4.568 9.482) 11.473 12.570 ( 1.557 -1.557 1.649) 2.752 12.595 ( 2.820 -2.820 -0.057) 3.989 14.243 ( -4.430 4.430 -11.681) 13.254 15.098 ( 0.322 -0.322 -1.064) 1.158 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 4.971 -4.971 -3.253) 7.746 1.129 ( 4.308 -4.308 -2.196) 6.476 1.205 ( -2.592 2.592 1.583) 3.992 1.242 ( -4.260 4.260 5.765) 8.338 1.290 ( 0.207 -0.207 0.244) 0.382 1.349 ( 1.937 -1.937 -0.276) 2.754 1.354 ( -0.802 0.802 1.474) 1.860 1.511 ( 1.054 -1.054 0.215) 1.506 1.655 ( 1.564 -1.564 3.006) 3.732 1.902 ( -0.709 0.709 -8.189) 8.250 1.913 ( -5.499 5.499 -4.805) 9.141 2.190 ( 5.296 -5.296 2.540) 7.908 2.217 ( -0.197 0.197 7.203) 7.208 2.377 ( 1.900 -1.900 -1.723) 3.192 3.012 ( -6.453 6.453 -5.386) 10.597 4.386 ( 0.613 -0.613 1.382) 1.631 4.529 ( 0.593 -0.593 -0.550) 1.003 4.540 ( -0.060 0.060 0.912) 0.916 7.025 ( -0.887 0.887 -0.523) 1.359 7.051 ( 0.788 -0.788 0.758) 1.348 7.327 ( -3.110 3.110 -7.306) 8.528 7.722 ( 0.837 -0.837 0.429) 1.259 7.892 ( 4.830 -4.830 10.291) 12.352 8.394 ( -0.501 0.501 -1.603) 1.753 10.642 ( -1.139 1.139 -0.032) 1.611 10.736 ( 4.969 -4.969 5.457) 8.897 12.543 ( 1.131 -1.131 -0.013) 1.600 12.586 ( 0.477 -0.477 4.818) 4.865 14.234 ( -5.366 5.366 -9.321) 12.019 15.090 ( -0.360 0.360 -0.349) 0.617 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 7.983 -7.983 -6.195) 12.878 0.910 ( 7.354 -7.354 -3.872) 11.097 1.233 ( 3.357 -3.357 -3.112) 5.676 1.313 ( 3.315 -3.315 1.006) 4.795 1.332 ( -1.102 1.102 2.278) 2.760 1.356 ( -4.480 4.480 1.785) 6.582 1.408 ( 0.883 -0.883 -0.777) 1.471 1.459 ( 0.018 -0.018 2.942) 2.942 1.634 ( 2.875 -2.875 0.614) 4.112 1.825 ( -0.511 0.511 -8.479) 8.510 2.012 ( -6.820 6.820 -3.456) 10.246 2.091 ( 4.983 -4.983 1.711) 7.252 2.104 ( 8.928 -8.928 -6.043) 13.998 2.346 ( 0.514 -0.514 9.285) 9.313 3.272 ( -13.310 13.310 0.735) 18.838 4.394 ( 0.256 -0.256 1.574) 1.616 4.499 ( 0.729 -0.729 -1.621) 1.921 4.540 ( 0.947 -0.947 0.745) 1.533 7.038 ( -0.401 0.401 -0.029) 0.567 7.044 ( 0.793 -0.793 1.343) 1.750 7.284 ( -1.231 1.231 -8.441) 8.618 7.708 ( 0.393 -0.393 -0.054) 0.559 7.872 ( 5.694 -5.694 7.969) 11.329 8.385 ( -0.442 0.442 -1.720) 1.830 10.644 ( 1.023 -1.023 0.013) 1.447 10.662 ( 4.618 -4.618 2.238) 6.903 12.545 ( -1.214 1.214 0.024) 1.717 12.652 ( 0.057 -0.057 6.512) 6.512 14.278 ( -6.137 6.137 -6.678) 10.951 15.106 ( -0.994 0.994 0.230) 1.425 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 8.432 -8.432 -5.386) 13.084 0.675 ( 8.606 -8.606 -2.423) 12.410 1.090 ( 4.702 -4.702 -3.111) 7.342 1.193 ( 6.493 -6.493 0.134) 9.184 1.254 ( 6.446 -6.446 -3.196) 9.660 1.388 ( 7.340 -7.340 -0.690) 10.403 1.436 ( 2.524 -2.524 -1.302) 3.800 1.475 ( -3.206 3.206 -0.263) 4.542 1.553 ( -2.025 2.025 2.529) 3.821 1.741 ( -1.164 1.164 -5.518) 5.759 1.926 ( 3.011 -3.011 0.177) 4.262 1.985 ( 4.943 -4.943 0.823) 7.039 2.155 ( -7.072 7.072 -1.508) 10.114 2.439 ( 0.490 -0.490 6.965) 6.999 3.597 ( -12.267 12.267 0.308) 17.351 4.410 ( 0.066 -0.066 1.509) 1.512 4.460 ( 0.624 -0.624 -1.910) 2.104 4.513 ( 1.702 -1.702 0.363) 2.434 7.043 ( 0.048 -0.048 0.203) 0.214 7.047 ( 0.872 -0.872 2.575) 2.855 7.188 ( 0.817 -0.817 -7.468) 7.557 7.702 ( -0.058 0.058 -0.251) 0.264 7.821 ( 4.388 -4.388 4.171) 7.477 8.371 ( 0.173 -0.173 -1.070) 1.097 10.577 ( 3.625 -3.625 0.727) 5.178 10.598 ( 2.542 -2.542 0.033) 3.595 12.597 ( -2.862 2.862 0.026) 4.047 12.725 ( 0.030 -0.030 4.971) 4.971 14.364 ( -6.019 6.019 -3.716) 9.288 15.138 ( -1.216 1.216 0.336) 1.751 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 8.275 -8.275 0.000) 11.703 0.439 ( 9.307 -9.307 0.000) 13.162 0.951 ( 4.605 -4.605 0.000) 6.513 0.966 ( 18.415 -18.415 0.000) 26.043 1.023 ( 6.895 -6.895 0.000) 9.752 1.058 ( 7.446 -7.446 0.000) 10.531 1.527 ( -3.783 3.783 -0.000) 5.349 1.553 ( -3.070 3.070 -0.000) 4.342 1.609 ( -1.410 1.410 -0.000) 1.993 1.737 ( -1.038 1.038 -0.000) 1.468 1.875 ( 4.331 -4.331 0.000) 6.125 1.884 ( 1.312 -1.312 0.000) 1.855 2.303 ( -5.501 5.501 -0.000) 7.779 2.471 ( 0.756 -0.756 0.000) 1.069 3.862 ( -9.118 9.118 -0.000) 12.895 4.423 ( 0.026 -0.026 0.000) 0.037 4.430 ( 0.364 -0.364 0.000) 0.515 4.471 ( 1.758 -1.758 0.000) 2.486 7.040 ( 0.307 -0.307 0.000) 0.434 7.053 ( 0.918 -0.918 0.000) 1.298 7.093 ( 1.825 -1.825 0.000) 2.580 7.706 ( -0.348 0.348 -0.000) 0.492 7.764 ( 2.333 -2.333 0.000) 3.299 8.354 ( 0.587 -0.587 0.000) 0.830 10.509 ( 2.331 -2.331 0.000) 3.296 10.531 ( 2.733 -2.733 0.000) 3.864 12.672 ( -3.048 3.048 -0.000) 4.311 12.758 ( -0.005 0.005 -0.000) 0.007 14.473 ( -4.599 4.599 -0.000) 6.505 15.168 ( -0.997 0.997 -0.000) 1.410 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 -0.000 12.421) 12.421 0.569 ( 0.000 -0.000 12.421) 12.421 0.953 ( 0.000 -0.000 4.246) 4.246 1.203 ( 0.000 -0.000 9.247) 9.247 1.203 ( 0.000 -0.000 9.247) 9.247 1.273 ( 0.000 -0.000 20.305) 20.305 1.502 ( -0.000 0.000 -3.310) 3.310 1.502 ( -0.000 0.000 -3.310) 3.310 1.509 ( -0.000 0.000 -4.906) 4.906 1.708 ( -0.000 0.000 -2.527) 2.527 1.708 ( -0.000 0.000 -2.527) 2.527 1.969 ( 0.000 -0.000 1.712) 1.712 2.500 ( 0.000 -0.000 1.666) 1.666 2.500 ( 0.000 -0.000 1.666) 1.666 3.487 ( -0.000 0.000 -21.867) 21.867 4.441 ( 0.000 -0.000 0.899) 0.899 4.441 ( 0.000 -0.000 0.899) 0.899 4.505 ( 0.000 -0.000 2.779) 2.779 6.971 ( -0.000 0.000 -2.091) 2.091 6.971 ( -0.000 0.000 -2.091) 2.091 7.251 ( 0.000 -0.000 7.523) 7.523 7.775 ( 0.000 -0.000 1.897) 1.897 7.775 ( 0.000 -0.000 1.897) 1.897 8.407 ( 0.000 -0.000 4.015) 4.015 10.444 ( -0.000 0.000 -0.334) 0.334 10.884 ( 0.000 -0.000 16.529) 16.529 12.756 ( -0.000 0.000 -0.079) 0.079 12.756 ( -0.000 0.000 -0.079) 0.079 14.103 ( -0.000 0.000 -19.109) 19.109 15.145 ( -0.000 0.000 -1.777) 1.777 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -2.632 2.632 11.242) 11.843 0.765 ( -3.458 3.458 11.306) 12.319 1.054 ( -3.721 3.721 3.941) 6.574 1.297 ( -0.278 0.278 3.895) 3.915 1.317 ( -1.786 1.786 3.922) 4.665 1.422 ( 1.343 -1.343 -2.224) 2.925 1.465 ( 0.827 -0.827 -0.267) 1.199 1.493 ( 0.041 -0.041 -1.000) 1.002 1.541 ( -2.810 2.810 12.364) 12.987 1.693 ( -1.598 1.598 -3.171) 3.894 1.711 ( -4.134 4.134 -0.448) 5.863 1.990 ( -1.389 1.389 -1.832) 2.686 2.421 ( 7.052 -7.052 1.849) 10.143 2.491 ( 2.353 -2.353 1.636) 3.708 3.238 ( -1.322 1.322 -22.034) 22.114 4.442 ( 0.851 -0.851 1.252) 1.737 4.465 ( -0.894 0.894 1.113) 1.684 4.540 ( -0.105 0.105 2.384) 2.389 6.955 ( -0.776 0.776 -2.027) 2.305 6.978 ( -2.505 2.505 -2.704) 4.457 7.307 ( 2.452 -2.452 6.176) 7.083 7.789 ( 0.739 -0.739 1.752) 2.040 7.833 ( -2.292 2.292 3.555) 4.811 8.446 ( 1.315 -1.315 4.424) 4.799 10.463 ( -1.835 1.835 -0.297) 2.612 11.038 ( 4.974 -4.974 18.335) 19.638 12.705 ( 3.417 -3.417 0.340) 4.845 12.732 ( 1.900 -1.900 -0.076) 2.687 13.940 ( -6.476 6.476 -21.217) 23.110 15.118 ( 0.327 -0.327 -1.784) 1.843 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -4.743 4.743 9.296) 11.463 0.981 ( -3.581 3.581 9.210) 10.510 1.201 ( -4.083 4.083 3.397) 6.699 1.298 ( 0.659 -0.659 -1.266) 1.572 1.324 ( 1.353 -1.353 -3.150) 3.685 1.366 ( 1.237 -1.237 -4.011) 4.376 1.474 ( 3.260 -3.260 4.071) 6.150 1.495 ( -1.082 1.082 3.663) 3.970 1.645 ( -2.315 2.315 1.740) 3.708 1.702 ( -2.661 2.661 -4.182) 5.626 1.941 ( -1.948 1.948 -5.933) 6.542 1.991 ( -8.075 8.075 5.602) 12.720 2.291 ( 4.799 -4.799 4.321) 8.046 2.432 ( 4.029 -4.029 1.675) 5.940 3.001 ( 0.499 -0.499 -18.723) 18.737 4.434 ( 1.131 -1.131 1.576) 2.246 4.505 ( -1.129 1.129 1.176) 1.983 4.559 ( 0.489 -0.489 1.175) 1.363 6.960 ( -1.440 1.440 -1.519) 2.541 7.011 ( -2.819 2.819 -2.988) 4.982 7.293 ( 2.777 -2.777 2.712) 4.772 7.782 ( 1.322 -1.322 1.279) 2.265 7.960 ( -2.667 2.667 6.358) 7.393 8.440 ( 2.711 -2.711 2.548) 4.604 10.521 ( -2.960 2.960 -0.182) 4.190 11.081 ( 8.529 -8.529 15.407) 19.567 12.647 ( 2.200 -2.200 2.825) 4.203 12.668 ( 3.034 -3.034 -0.060) 4.291 13.882 ( -8.924 8.924 -19.527) 23.250 15.090 ( 0.284 -0.284 -1.399) 1.455 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -3.206 3.206 6.556) 7.970 1.187 ( -3.227 3.227 6.103) 7.621 1.210 ( 2.273 -2.273 -1.881) 3.724 1.215 ( 4.085 -4.085 -4.700) 7.447 1.299 ( 0.679 -0.679 -0.884) 1.305 1.330 ( -2.822 2.822 2.330) 4.622 1.424 ( 3.510 -3.510 1.057) 5.075 1.548 ( 0.397 -0.397 2.076) 2.151 1.722 ( -0.823 0.823 3.088) 3.300 1.724 ( -4.418 4.418 -5.575) 8.374 1.799 ( 1.813 -1.813 -8.808) 9.174 2.292 ( -1.238 1.238 7.026) 7.241 2.324 ( -6.723 6.723 3.262) 10.051 2.341 ( 4.918 -4.918 1.504) 7.116 2.785 ( -1.215 1.215 -13.754) 13.861 4.428 ( 1.027 -1.027 1.757) 2.279 4.543 ( -0.748 0.748 1.061) 1.498 4.545 ( 1.073 -1.073 -0.258) 1.540 6.985 ( -1.632 1.632 -0.847) 2.458 7.039 ( -2.050 2.050 -1.945) 3.492 7.249 ( 1.769 -1.769 -0.705) 2.599 7.758 ( 1.491 -1.491 0.700) 2.222 8.090 ( 0.122 -0.122 8.458) 8.460 8.381 ( 2.396 -2.396 -1.387) 3.662 10.592 ( -2.764 2.764 -0.074) 3.909 11.004 ( 9.539 -9.539 8.858) 16.138 12.593 ( 2.797 -2.797 -0.031) 3.956 12.671 ( 0.721 -0.721 6.220) 6.303 13.897 ( -9.626 9.626 -14.922) 20.199 15.075 ( -0.205 0.205 -0.733) 0.788 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 7.273 -7.273 -3.653) 10.915 1.046 ( 6.420 -6.420 -1.601) 9.219 1.273 ( 1.301 -1.301 -0.743) 1.985 1.300 ( -2.704 2.704 3.732) 5.344 1.350 ( 1.577 -1.577 -0.137) 2.235 1.352 ( -2.243 2.243 1.945) 3.720 1.409 ( -1.227 1.227 2.179) 2.786 1.516 ( 2.761 -2.761 0.682) 3.964 1.685 ( 0.698 -0.698 -3.831) 3.956 1.744 ( 0.787 -0.787 -0.710) 1.320 1.802 ( -6.658 6.658 -3.509) 10.049 2.232 ( 5.143 -5.143 0.893) 7.329 2.257 ( 7.254 -7.254 -1.397) 10.353 2.438 ( -0.356 0.356 4.876) 4.902 2.901 ( -14.917 14.917 -3.582) 21.398 4.427 ( 0.682 -0.682 1.582) 1.853 4.505 ( 1.286 -1.286 -1.145) 2.149 4.562 ( 0.104 -0.104 0.642) 0.659 7.014 ( -1.291 1.291 -0.275) 1.847 7.069 ( -1.182 1.182 0.580) 1.770 7.190 ( 1.075 -1.075 -3.311) 3.644 7.730 ( 1.214 -1.214 0.210) 1.730 8.115 ( 6.194 -6.194 6.839) 11.113 8.332 ( -1.475 1.475 -3.123) 3.756 10.642 ( -1.179 1.179 -0.015) 1.667 10.855 ( 8.193 -8.193 3.160) 12.010 12.543 ( 1.102 -1.102 -0.003) 1.559 12.736 ( 0.401 -0.401 5.386) 5.416 13.991 ( -9.417 9.417 -7.745) 15.406 15.083 ( -0.852 0.852 -0.145) 1.213 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 8.739 -8.739 0.000) 12.360 0.862 ( 7.755 -7.755 0.000) 10.967 1.186 ( 4.370 -4.370 0.000) 6.180 1.351 ( 2.963 -2.963 0.000) 4.190 1.352 ( 5.453 -5.453 0.000) 7.712 1.361 ( -2.298 2.298 -0.000) 3.250 1.400 ( -2.868 2.868 -0.000) 4.056 1.522 ( -1.729 1.729 -0.000) 2.445 1.647 ( 6.981 -6.981 0.000) 9.872 1.673 ( -1.202 1.202 -0.000) 1.700 1.960 ( -7.720 7.720 -0.000) 10.918 2.044 ( 7.269 -7.269 0.000) 10.280 2.113 ( 5.049 -5.049 0.000) 7.140 2.485 ( -0.312 0.312 -0.000) 0.441 3.259 ( -14.984 14.984 -0.000) 21.190 4.428 ( 0.283 -0.283 0.000) 0.401 4.465 ( 1.116 -1.116 0.000) 1.579 4.551 ( 1.097 -1.097 0.000) 1.551 7.037 ( -0.641 0.641 -0.000) 0.906 7.117 ( 1.774 -1.774 0.000) 2.509 7.117 ( -1.166 1.166 -0.000) 1.649 7.708 ( 0.626 -0.626 0.000) 0.885 7.987 ( 6.652 -6.652 0.000) 9.407 8.353 ( -1.090 1.090 -0.000) 1.542 10.644 ( 1.001 -1.001 0.000) 1.416 10.700 ( 5.867 -5.867 0.000) 8.297 12.545 ( -1.229 1.229 -0.000) 1.738 12.763 ( 0.253 -0.253 0.000) 0.358 14.161 ( -8.115 8.115 -0.000) 11.476 15.109 ( -1.239 1.239 -0.000) 1.752 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 -0.000 10.722) 10.722 0.855 ( 0.000 -0.000 10.722) 10.722 1.049 ( 0.000 -0.000 3.390) 3.390 1.317 ( -0.000 0.000 -0.330) 0.330 1.317 ( -0.000 0.000 -0.330) 0.330 1.386 ( -0.000 0.000 -4.798) 4.798 1.486 ( 0.000 -0.000 1.270) 1.270 1.486 ( 0.000 -0.000 1.270) 1.270 1.647 ( -0.000 0.000 -1.336) 1.336 1.647 ( -0.000 0.000 -1.336) 1.336 1.685 ( 0.000 -0.000 12.350) 12.350 1.931 ( -0.000 0.000 -3.900) 3.900 2.536 ( 0.000 -0.000 1.166) 1.166 2.536 ( 0.000 -0.000 1.166) 1.166 2.942 ( -0.000 0.000 -20.940) 20.940 4.468 ( 0.000 -0.000 1.237) 1.237 4.468 ( 0.000 -0.000 1.237) 1.237 4.570 ( 0.000 -0.000 2.403) 2.403 6.919 ( -0.000 0.000 -1.959) 1.959 6.919 ( -0.000 0.000 -1.959) 1.959 7.430 ( 0.000 -0.000 6.536) 6.536 7.819 ( 0.000 -0.000 1.582) 1.582 7.819 ( 0.000 -0.000 1.582) 1.582 8.531 ( 0.000 -0.000 5.546) 5.546 10.436 ( -0.000 0.000 -0.294) 0.294 11.358 ( 0.000 -0.000 21.890) 21.890 12.755 ( -0.000 0.000 -0.063) 0.063 12.755 ( -0.000 0.000 -0.063) 0.063 13.557 ( -0.000 0.000 -24.924) 24.924 15.101 ( -0.000 0.000 -1.692) 1.692 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -1.689 1.689 7.836) 8.191 1.016 ( -2.742 2.742 8.770) 9.589 1.144 ( -3.984 3.984 3.537) 6.652 1.298 ( 0.508 -0.508 -1.251) 1.442 1.309 ( -0.162 0.162 -1.509) 1.526 1.333 ( 0.157 -0.157 -3.769) 3.776 1.485 ( -0.506 0.506 -2.022) 2.145 1.544 ( -4.451 4.451 0.150) 6.297 1.604 ( 2.772 -2.772 0.355) 3.936 1.650 ( -0.088 0.088 0.739) 0.750 1.784 ( -2.939 2.939 -6.268) 7.521 1.962 ( -1.601 1.601 7.760) 8.083 2.456 ( 5.400 -5.400 0.760) 7.675 2.522 ( 2.091 -2.091 0.894) 3.089 2.763 ( -2.453 2.453 -15.265) 15.654 4.474 ( 0.635 -0.635 1.206) 1.503 4.493 ( -0.851 0.851 1.045) 1.594 4.589 ( 0.568 -0.568 1.450) 1.657 6.911 ( -1.004 1.004 -1.398) 1.993 6.920 ( -1.727 1.727 -1.827) 3.049 7.433 ( 4.420 -4.420 3.776) 7.303 7.825 ( 0.892 -0.892 1.091) 1.667 7.908 ( -4.839 4.839 2.386) 7.247 8.560 ( 2.699 -2.699 4.181) 5.661 10.457 ( -1.896 1.896 -0.195) 2.689 11.514 ( 8.788 -8.788 19.172) 22.848 12.727 ( 1.577 -1.577 1.942) 2.957 12.730 ( 1.900 -1.900 -0.045) 2.687 13.382 ( -9.453 9.453 -23.145) 26.728 15.080 ( 0.193 -0.193 -1.241) 1.271 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -4.267 4.267 3.436) 6.944 1.169 ( -2.373 2.373 5.538) 6.475 1.245 ( 1.991 -1.991 -2.578) 3.818 1.268 ( 0.795 -0.795 -0.969) 1.485 1.298 ( 0.186 -0.186 -0.952) 0.987 1.299 ( -1.930 1.930 4.368) 5.150 1.494 ( -3.982 3.982 -3.574) 6.669 1.519 ( 3.799 -3.799 -1.132) 5.490 1.646 ( 1.019 -1.019 -0.068) 1.443 1.675 ( -2.429 2.429 0.269) 3.445 1.751 ( -2.630 2.630 -4.511) 5.847 2.131 ( -6.860 6.860 3.500) 10.313 2.399 ( 1.559 -1.559 4.906) 5.379 2.460 ( 3.705 -3.705 0.597) 5.274 2.633 ( 0.485 -0.485 -10.824) 10.846 4.469 ( 0.853 -0.853 0.959) 1.541 4.529 ( -1.144 1.144 0.619) 1.732 4.575 ( 1.354 -1.354 0.242) 1.930 6.933 ( -1.721 1.721 -0.633) 2.515 6.953 ( -2.501 2.501 -1.364) 3.791 7.345 ( 4.753 -4.753 1.204) 6.828 7.804 ( 1.518 -1.518 0.497) 2.204 8.072 ( -5.526 5.526 2.432) 8.185 8.496 ( 5.344 -5.344 1.480) 7.701 10.517 ( -3.024 3.024 -0.073) 4.278 11.395 ( 13.464 -13.464 8.095) 20.690 12.667 ( 3.028 -3.028 -0.022) 4.282 12.760 ( 0.444 -0.444 5.510) 5.546 13.432 ( -13.203 13.203 -14.136) 23.420 15.065 ( 0.040 -0.040 -0.576) 0.579 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 4.479 -4.479 0.000) 6.334 1.174 ( 4.602 -4.602 0.000) 6.508 1.274 ( -4.681 4.681 -0.000) 6.620 1.275 ( -2.505 2.505 -0.000) 3.543 1.285 ( 0.416 -0.416 0.000) 0.588 1.381 ( -2.036 2.036 -0.000) 2.879 1.410 ( 3.757 -3.757 0.000) 5.313 1.595 ( 2.704 -2.704 0.000) 3.824 1.612 ( -6.625 6.625 -0.000) 9.369 1.656 ( 0.579 -0.579 0.000) 0.819 1.779 ( 0.559 -0.559 0.000) 0.791 2.359 ( 4.759 -4.759 0.000) 6.730 2.364 ( -3.428 3.428 -0.000) 4.848 2.454 ( -0.627 0.627 -0.000) 0.887 2.539 ( -6.516 6.516 -0.000) 9.215 4.456 ( 0.785 -0.785 0.000) 1.110 4.536 ( 1.696 -1.696 0.000) 2.398 4.558 ( -0.762 0.762 -0.000) 1.078 6.974 ( -1.809 1.809 -0.000) 2.559 7.009 ( -2.761 2.761 -0.000) 3.905 7.246 ( 3.749 -3.749 0.000) 5.302 7.767 ( 1.635 -1.635 0.000) 2.312 8.216 ( -4.593 4.593 -0.000) 6.495 8.345 ( 7.216 -7.216 0.000) 10.205 10.591 ( -2.793 2.793 -0.000) 3.950 11.123 ( 11.780 -11.780 0.000) 16.659 12.593 ( 2.788 -2.788 0.000) 3.943 12.785 ( 0.632 -0.632 0.000) 0.894 13.667 ( -12.407 12.407 -0.000) 17.546 15.066 ( -0.420 0.420 -0.000) 0.595 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 -0.000 5.649) 5.649 1.066 ( 0.000 -0.000 5.649) 5.649 1.108 ( 0.000 -0.000 1.268) 1.268 1.292 ( -0.000 0.000 -0.551) 0.551 1.292 ( -0.000 0.000 -0.551) 0.551 1.297 ( -0.000 0.000 -2.052) 2.052 1.445 ( -0.000 0.000 -3.142) 3.142 1.445 ( -0.000 0.000 -3.142) 3.142 1.654 ( -0.000 0.000 -6.786) 6.786 1.671 ( 0.000 -0.000 1.573) 1.573 1.671 ( 0.000 -0.000 1.573) 1.573 2.067 ( 0.000 -0.000 9.676) 9.676 2.534 ( -0.000 0.000 -11.717) 11.717 2.555 ( 0.000 -0.000 0.398) 0.398 2.555 ( 0.000 -0.000 0.398) 0.398 4.493 ( 0.000 -0.000 0.618) 0.618 4.493 ( 0.000 -0.000 0.618) 0.618 4.613 ( 0.000 -0.000 0.939) 0.939 6.884 ( -0.000 0.000 -0.800) 0.800 6.884 ( -0.000 0.000 -0.800) 0.800 7.545 ( 0.000 -0.000 2.563) 2.563 7.847 ( 0.000 -0.000 0.595) 0.595 7.847 ( 0.000 -0.000 0.595) 0.595 8.639 ( 0.000 -0.000 2.656) 2.656 10.431 ( -0.000 0.000 -0.116) 0.116 11.895 ( 0.000 -0.000 18.879) 18.879 12.754 ( -0.000 0.000 -0.023) 0.023 12.754 ( -0.000 0.000 -0.023) 0.023 12.963 ( -0.000 0.000 -20.229) 20.229 15.070 ( -0.000 0.000 -0.701) 0.701 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -1.019 1.019 -0.000) 1.442 1.143 ( -2.678 2.678 -0.000) 3.788 1.208 ( -4.522 4.522 -0.000) 6.396 1.268 ( 1.339 -1.339 0.000) 1.894 1.291 ( -0.117 0.117 -0.000) 0.165 1.302 ( -0.958 0.958 -0.000) 1.354 1.415 ( 0.241 -0.241 0.000) 0.340 1.525 ( -7.938 7.938 -0.000) 11.227 1.581 ( 2.239 -2.239 0.000) 3.167 1.674 ( 0.669 -0.669 0.000) 0.946 1.682 ( 0.078 -0.078 0.000) 0.111 2.117 ( 1.079 -1.079 0.000) 1.525 2.448 ( 0.244 -0.244 0.000) 0.345 2.533 ( 1.987 -1.987 0.000) 2.809 2.564 ( -0.219 0.219 -0.000) 0.309 4.491 ( 0.472 -0.472 0.000) 0.668 4.507 ( -0.842 0.842 -0.000) 1.191 4.607 ( 0.914 -0.914 0.000) 1.292 6.893 ( -1.091 1.091 -0.000) 1.544 6.897 ( -1.402 1.402 -0.000) 1.982 7.480 ( 5.166 -5.166 0.000) 7.306 7.838 ( 0.942 -0.942 0.000) 1.332 7.939 ( -5.775 5.775 -0.000) 8.166 8.616 ( 3.207 -3.207 0.000) 4.535 10.454 ( -1.920 1.920 -0.000) 2.715 11.807 ( 14.273 -14.273 0.000) 20.186 12.729 ( 1.899 -1.899 0.000) 2.686 12.815 ( 0.423 -0.423 0.000) 0.598 12.975 ( -14.235 14.235 -0.000) 20.131 15.064 ( 0.136 -0.136 0.000) 0.192 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 4.823 11.135) 12.134 0.685 ( 0.000 7.006 10.840) 12.907 1.048 ( 0.000 6.302 3.878) 7.399 1.238 ( 0.000 2.982 8.400) 8.913 1.257 ( 0.000 3.824 7.488) 8.408 1.412 ( 0.000 10.017 16.049) 18.918 1.434 ( -0.000 -3.200 -3.326) 4.615 1.473 ( -0.000 -2.436 -2.576) 3.545 1.542 ( -0.000 0.383 -3.643) 3.663 1.698 ( -0.000 -0.775 -2.155) 2.290 1.808 ( 0.000 7.953 -3.357) 8.632 2.007 ( 0.000 2.829 2.142) 3.548 2.280 ( -0.000 -13.776 2.357) 13.976 2.495 ( 0.000 -0.412 1.075) 1.151 3.487 ( -0.000 -3.198 -20.034) 20.287 4.434 ( 0.000 -0.495 0.888) 1.017 4.446 ( 0.000 0.456 0.958) 1.061 4.520 ( 0.000 1.215 2.122) 2.445 6.997 ( -0.000 1.974 -2.705) 3.349 7.035 ( 0.000 4.190 -1.913) 4.607 7.201 ( 0.000 -3.644 5.588) 6.671 7.736 ( -0.000 -2.362 2.309) 3.303 7.841 ( 0.000 4.908 3.717) 6.156 8.388 ( 0.000 -1.395 2.540) 2.898 10.495 ( 0.000 4.469 -0.569) 4.505 10.789 ( 0.000 -5.960 14.658) 15.824 12.638 ( -0.000 -6.187 -0.247) 6.192 12.758 ( 0.000 0.136 0.008) 0.136 14.207 ( -0.000 3.950 -16.212) 16.686 15.135 ( -0.000 -0.790 -1.653) 1.833 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -4.254 6.162 9.568) 12.150 0.901 ( -1.596 5.829 9.829) 11.538 1.183 ( -2.155 5.551 3.318) 6.816 1.320 ( 1.245 1.214 0.261) 1.759 1.350 ( -0.028 -0.596 -1.885) 1.977 1.394 ( 0.257 0.340 2.493) 2.529 1.421 ( 0.914 -2.785 1.972) 3.533 1.488 ( 2.779 0.200 -1.008) 2.963 1.634 ( -0.370 3.843 3.176) 4.999 1.707 ( -5.690 0.584 -2.197) 6.127 1.941 ( -5.123 7.885 2.720) 9.789 2.024 ( 0.323 1.500 -2.805) 3.197 2.190 ( 1.052 -4.780 6.438) 8.087 2.457 ( 5.781 -1.103 0.872) 5.949 3.188 ( -1.136 -7.050 -19.409) 20.681 4.426 ( 1.698 -0.422 1.221) 2.133 4.482 ( -1.703 0.652 1.204) 2.186 4.551 ( 0.493 0.667 1.255) 1.504 6.987 ( -0.593 1.719 -2.879) 3.405 7.069 ( 0.182 3.591 -1.065) 3.750 7.216 ( -2.598 -4.027 2.279) 5.307 7.741 ( -0.138 -1.975 2.403) 3.114 7.953 ( 3.177 6.485 5.999) 9.388 8.391 ( -0.403 -2.837 1.582) 3.273 10.555 ( -0.682 5.584 -0.803) 5.683 10.869 ( 3.002 -6.749 14.097) 15.915 12.577 ( 0.025 -3.905 1.110) 4.060 12.727 ( 5.107 0.245 0.137) 5.115 14.082 ( -6.036 2.152 -16.225) 17.445 15.104 ( 0.128 -0.787 -1.485) 1.685 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -4.250 5.349 6.885) 9.699 1.106 ( -3.513 5.040 8.535) 10.516 1.247 ( 3.986 -3.480 -3.412) 6.296 1.276 ( 0.898 -0.118 -1.293) 1.579 1.322 ( 0.776 1.839 0.273) 2.015 1.331 ( 2.921 -1.132 -2.136) 3.792 1.390 ( 1.361 -2.624 0.878) 3.084 1.526 ( 0.265 1.132 3.102) 3.312 1.697 ( 0.493 1.881 2.652) 3.288 1.750 ( -6.590 1.264 -4.459) 8.057 1.877 ( -1.514 -5.475 -5.843) 8.149 2.202 ( -1.692 4.722 4.398) 6.671 2.280 ( -1.573 3.802 4.357) 5.993 2.384 ( 5.277 0.957 2.233) 5.809 2.900 ( -3.597 -7.024 -15.152) 17.084 4.417 ( 1.758 -0.178 1.550) 2.350 4.523 ( -1.132 0.593 1.172) 1.734 4.553 ( 0.983 -0.105 0.061) 0.991 6.984 ( -1.871 0.702 -2.591) 3.272 7.085 ( 1.686 1.171 1.033) 2.299 7.224 ( -4.132 -1.454 -2.241) 4.920 7.746 ( 0.747 -0.804 1.768) 2.081 8.046 ( 6.522 3.463 7.919) 10.828 8.373 ( -1.219 -1.958 -0.685) 2.406 10.611 ( -0.864 2.951 -0.937) 3.215 10.898 ( 6.513 -3.432 10.819) 13.086 12.573 ( 0.337 -1.293 3.246) 3.510 12.662 ( 6.032 0.228 0.971) 6.114 14.015 ( -10.922 0.590 -14.326) 18.024 15.082 ( -0.243 -0.336 -0.923) 1.012 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 3.014 9.491) 9.958 0.953 ( 0.000 5.610 10.682) 12.066 1.139 ( 0.000 5.727 3.475) 6.699 1.317 ( -0.000 -0.207 -1.288) 1.305 1.327 ( -0.000 0.551 -1.302) 1.414 1.384 ( -0.000 0.328 -3.089) 3.107 1.502 ( 0.000 1.055 1.354) 1.717 1.504 ( 0.000 -1.484 4.449) 4.690 1.615 ( -0.000 0.969 -1.326) 1.642 1.647 ( -0.000 0.007 -1.102) 1.102 1.839 ( 0.000 11.215 6.869) 13.152 1.956 ( -0.000 0.820 -5.174) 5.238 2.357 ( -0.000 -9.797 3.085) 10.271 2.519 ( -0.000 -1.295 0.850) 1.549 2.979 ( -0.000 -0.487 -19.503) 19.509 4.464 ( 0.000 -0.424 1.438) 1.500 4.475 ( 0.000 0.582 1.304) 1.428 4.567 ( 0.000 -0.094 1.606) 1.608 6.930 ( -0.000 0.855 -2.519) 2.660 6.983 ( 0.000 4.805 -2.030) 5.217 7.330 ( -0.000 -6.624 4.554) 8.039 7.793 ( 0.000 -1.814 2.033) 2.725 7.932 ( 0.000 7.699 3.521) 8.466 8.477 ( 0.000 -4.154 4.289) 5.971 10.485 ( 0.000 3.939 -0.311) 3.952 11.202 ( 0.000 -10.621 18.292) 21.152 12.654 ( -0.000 -5.083 1.774) 5.384 12.758 ( 0.000 0.315 0.024) 0.316 13.727 ( -0.000 9.185 -22.176) 24.003 15.094 ( -0.000 -0.522 -1.565) 1.650 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -3.851 4.407 6.743) 8.929 1.134 ( -0.161 4.454 8.450) 9.554 1.255 ( -2.031 3.821 2.534) 5.015 1.286 ( 2.599 -1.231 -2.242) 3.647 1.295 ( 0.845 0.241 -0.826) 1.206 1.340 ( 1.937 0.433 -3.521) 4.042 1.480 ( 1.085 -6.230 0.902) 6.388 1.530 ( -0.775 2.444 -0.203) 2.572 1.655 ( -1.153 0.626 0.033) 1.313 1.656 ( -3.658 2.680 0.113) 4.536 1.852 ( 1.477 -1.085 -8.205) 8.407 2.089 ( -5.605 9.949 4.829) 12.398 2.323 ( 0.790 -2.169 4.885) 5.403 2.477 ( 4.380 -1.818 0.637) 4.785 2.752 ( -1.935 -4.481 -14.763) 15.549 4.463 ( 1.641 -0.336 1.588) 2.308 4.513 ( -1.495 0.808 1.180) 2.069 4.570 ( 0.688 -0.785 0.275) 1.079 6.921 ( -1.914 0.397 -2.217) 2.956 7.029 ( 0.117 6.142 -1.488) 6.321 7.277 ( 0.539 -7.393 2.097) 7.704 7.791 ( 0.786 -1.402 1.464) 2.174 8.085 ( -0.134 8.482 4.232) 9.480 8.442 ( 1.688 -6.491 2.153) 7.044 10.542 ( -1.045 4.578 -0.303) 4.706 11.217 ( 5.678 -11.858 12.715) 18.290 12.653 ( 0.773 -1.955 5.014) 5.437 12.734 ( 4.218 0.365 0.676) 4.287 13.631 ( -8.977 7.583 -19.074) 22.403 15.072 ( -0.074 -0.372 -1.027) 1.094 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.491 -3.929 -2.701) 6.550 1.211 ( 4.480 -1.526 -1.156) 4.872 1.225 ( -2.327 2.743 4.452) 5.724 1.282 ( 0.646 1.358 2.629) 3.029 1.307 ( -0.169 3.398 1.488) 3.713 1.352 ( -2.812 1.843 0.503) 3.400 1.391 ( 1.160 -5.434 -0.409) 5.571 1.570 ( -0.562 -0.076 1.152) 1.283 1.657 ( -0.684 1.120 -2.099) 2.476 1.695 ( -1.492 0.385 -7.026) 7.193 1.774 ( -0.429 1.301 1.970) 2.400 2.277 ( -3.217 -2.249 1.521) 4.209 2.360 ( 1.742 -1.636 2.710) 3.613 2.439 ( 1.339 2.372 2.352) 3.599 2.604 ( -6.728 2.476 -8.552) 11.159 4.458 ( 1.703 -0.045 1.392) 2.200 4.538 ( 1.038 -1.234 -0.419) 1.666 4.553 ( -0.700 0.611 0.436) 1.026 6.931 ( -3.303 -0.416 -1.338) 3.588 7.089 ( 1.183 6.635 -0.281) 6.746 7.201 ( -0.099 -6.397 -0.100) 6.399 7.776 ( 1.861 -0.381 0.624) 1.999 8.220 ( 2.131 3.840 5.586) 7.106 8.340 ( 1.940 -4.676 -2.198) 5.519 10.597 ( -1.394 1.801 -0.246) 2.291 11.114 ( 10.171 -5.716 5.351) 12.835 12.632 ( 5.954 -0.144 0.680) 5.994 12.746 ( 0.492 -0.584 5.058) 5.116 13.671 ( -15.068 4.705 -10.724) 19.083 15.065 ( -0.567 0.128 -0.379) 0.694 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 7.676 -6.396 0.000) 9.992 1.069 ( 8.955 -4.138 0.000) 9.865 1.263 ( 1.996 -2.975 0.000) 3.583 1.320 ( -0.567 -1.834 0.000) 1.919 1.325 ( -2.532 1.179 -0.000) 2.793 1.402 ( -2.786 -0.475 -0.000) 2.826 1.402 ( 0.361 5.328 -0.000) 5.340 1.535 ( 3.162 -1.864 0.000) 3.671 1.648 ( -0.360 -0.150 -0.000) 0.390 1.678 ( -2.928 -2.403 0.000) 3.788 1.857 ( -1.654 7.691 -0.000) 7.867 2.165 ( 2.952 -12.312 0.000) 12.661 2.269 ( 5.662 -3.261 0.000) 6.534 2.482 ( 0.037 1.543 -0.000) 1.544 2.838 ( -17.165 11.079 -0.000) 20.430 4.451 ( 1.507 0.361 0.000) 1.550 4.498 ( 1.480 -1.325 0.000) 1.987 4.567 ( 0.123 0.068 0.000) 0.141 6.957 ( -3.808 -1.219 -0.000) 3.998 7.123 ( -0.709 -5.987 0.000) 6.029 7.156 ( 2.302 7.168 -0.000) 7.529 7.755 ( 2.474 0.794 0.000) 2.598 8.142 ( 5.625 -8.950 0.000) 10.571 8.349 ( 0.721 5.848 -0.000) 5.892 10.601 ( -1.387 -3.776 0.000) 4.022 10.988 ( 13.265 3.490 0.000) 13.717 12.576 ( 3.908 1.234 0.000) 4.098 12.770 ( 0.275 -0.583 0.000) 0.644 13.842 ( -16.946 1.121 -0.000) 16.983 15.079 ( -1.152 0.626 -0.000) 1.311 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.000 1.900 3.976) 4.407 1.172 ( -0.000 5.538 6.130) 8.261 1.214 ( 0.000 4.955 2.543) 5.570 1.289 ( 0.000 -0.342 -1.252) 1.298 1.295 ( 0.000 0.324 -1.174) 1.218 1.299 ( -0.000 0.244 -1.639) 1.657 1.476 ( -0.000 2.551 -2.461) 3.545 1.550 ( -0.000 -0.115 -1.270) 1.275 1.581 ( -0.000 1.981 0.610) 2.073 1.672 ( -0.000 0.044 1.543) 1.544 1.716 ( -0.000 2.616 -7.497) 7.940 2.066 ( -0.000 0.954 5.843) 5.920 2.422 ( -0.000 -3.864 2.596) 4.655 2.534 ( -0.000 -1.674 0.312) 1.703 2.611 ( -0.000 -0.404 -10.011) 10.019 4.494 ( -0.000 0.044 0.791) 0.792 4.501 ( -0.000 0.688 0.651) 0.947 4.594 ( -0.000 -1.369 0.530) 1.468 6.885 ( -0.000 0.089 -1.019) 1.023 6.946 ( -0.000 4.882 -0.820) 4.951 7.408 ( -0.000 -8.375 1.666) 8.539 7.827 ( 0.000 -1.326 0.713) 1.506 7.997 ( 0.000 9.402 1.479) 9.518 8.564 ( -0.000 -5.898 2.193) 6.293 10.479 ( 0.000 3.843 -0.109) 3.845 11.593 ( -0.000 -18.127 10.814) 21.107 12.749 ( 0.000 -0.552 6.446) 6.469 12.759 ( 0.000 0.446 0.014) 0.446 13.201 ( 0.000 13.503 -18.200) 22.662 15.065 ( -0.000 -0.328 -0.646) 0.725 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -3.905 4.377 -0.000) 5.866 1.230 ( 3.110 -1.964 0.000) 3.678 1.260 ( 1.425 4.152 -0.000) 4.390 1.287 ( 1.621 2.228 -0.000) 2.755 1.292 ( -0.427 -0.008 -0.000) 0.427 1.316 ( -2.484 0.016 -0.000) 2.484 1.476 ( 1.389 -5.843 0.000) 6.006 1.502 ( -0.932 6.009 -0.000) 6.081 1.642 ( 0.860 -2.271 0.000) 2.428 1.677 ( 0.837 -0.208 0.000) 0.862 1.729 ( -4.745 5.007 -0.000) 6.898 2.152 ( -5.002 6.121 -0.000) 7.905 2.448 ( 0.013 0.652 -0.000) 0.652 2.466 ( 3.243 -3.860 0.000) 5.042 2.522 ( -0.614 -3.382 0.000) 3.437 4.486 ( 1.549 0.102 0.000) 1.553 4.530 ( -1.443 0.987 -0.000) 1.748 4.570 ( 0.842 -1.857 0.000) 2.039 6.892 ( -2.138 -0.142 -0.000) 2.142 7.010 ( 0.354 6.554 -0.000) 6.564 7.304 ( 1.120 -8.235 0.000) 8.310 7.809 ( 1.182 -1.104 0.000) 1.618 8.139 ( -1.644 9.526 -0.000) 9.667 8.472 ( 2.814 -8.182 0.000) 8.653 10.539 ( -1.130 4.356 -0.000) 4.500 11.391 ( 7.271 -15.109 0.000) 16.767 12.717 ( 6.397 0.298 0.000) 6.404 12.797 ( 0.287 -0.919 0.000) 0.962 13.322 ( -12.541 10.877 -0.000) 16.600 15.059 ( -0.158 -0.199 0.000) 0.254 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -0.000 4.767 4.008) 6.228 1.240 ( -0.000 -1.555 0.248) 1.575 1.280 ( -0.000 0.408 2.941) 2.970 1.286 ( -0.000 0.856 -1.225) 1.495 1.305 ( -0.000 0.569 -0.464) 0.734 1.345 ( -0.000 3.993 -0.307) 4.005 1.406 ( -0.000 -6.447 0.367) 6.457 1.562 ( -0.000 3.980 -0.379) 3.998 1.618 ( -0.000 -2.359 -1.413) 2.750 1.673 ( 0.000 0.081 1.381) 1.383 1.771 ( -0.000 -0.261 -4.291) 4.299 2.202 ( -0.000 7.868 0.405) 7.879 2.381 ( 0.000 0.119 3.976) 3.977 2.484 ( -0.000 -2.074 0.094) 2.076 2.524 ( 0.000 -4.906 -7.984) 9.371 4.492 ( -0.000 -0.233 1.445) 1.464 4.527 ( 0.000 1.495 0.739) 1.667 4.558 ( 0.000 -1.373 -0.682) 1.533 6.888 ( 0.000 0.149 -1.557) 1.564 7.105 ( 0.000 7.719 -0.501) 7.736 7.197 ( -0.000 -8.485 0.920) 8.535 7.800 ( -0.000 -0.525 0.995) 1.126 8.242 ( -0.000 10.207 2.218) 10.445 8.373 ( -0.000 -9.252 0.825) 9.288 10.581 ( -0.000 2.552 -0.365) 2.578 11.253 ( 0.000 -6.037 6.619) 8.959 12.732 ( -0.000 -0.760 7.422) 7.461 12.775 ( -0.000 0.832 0.124) 0.841 13.424 ( -0.000 3.013 -14.006) 14.327 15.058 ( -0.000 -0.184 -0.474) 0.508 =================== 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 3/21870 10.0 5.354 5.354 5.354 -0.000 0.000 0.000 3/21870 20.0 2.460 2.460 2.460 -0.000 0.000 0.000 3/21870 30.0 1.624 1.624 1.624 -0.000 0.000 0.000 3/21870 40.0 1.255 1.255 1.255 -0.000 0.000 0.000 3/21870 50.0 1.061 1.061 1.061 -0.000 0.000 0.000 3/21870 60.0 0.953 0.953 0.953 -0.000 0.000 0.000 3/21870 70.0 0.887 0.887 0.887 -0.000 0.000 0.000 3/21870 80.0 0.843 0.843 0.843 -0.000 0.000 0.000 3/21870 90.0 0.809 0.809 0.809 -0.000 0.000 0.000 3/21870 100.0 0.780 0.780 0.780 -0.000 0.000 0.000 3/21870 110.0 0.754 0.754 0.754 -0.000 0.000 0.000 3/21870 120.0 0.729 0.729 0.729 -0.000 0.000 0.000 3/21870 130.0 0.705 0.705 0.705 -0.000 0.000 0.000 3/21870 140.0 0.681 0.681 0.681 -0.000 0.000 0.000 3/21870 150.0 0.659 0.659 0.659 -0.000 0.000 0.000 3/21870 160.0 0.637 0.637 0.637 -0.000 0.000 0.000 3/21870 170.0 0.616 0.616 0.616 -0.000 0.000 0.000 3/21870 180.0 0.596 0.596 0.596 -0.000 0.000 0.000 3/21870 190.0 0.576 0.576 0.576 -0.000 0.000 0.000 3/21870 200.0 0.558 0.558 0.558 -0.000 0.000 0.000 3/21870 210.0 0.540 0.540 0.540 -0.000 0.000 0.000 3/21870 220.0 0.524 0.524 0.524 -0.000 0.000 0.000 3/21870 230.0 0.508 0.508 0.508 -0.000 0.000 0.000 3/21870 240.0 0.493 0.493 0.493 -0.000 0.000 0.000 3/21870 250.0 0.478 0.478 0.478 -0.000 0.000 0.000 3/21870 260.0 0.464 0.464 0.464 -0.000 0.000 0.000 3/21870 270.0 0.451 0.451 0.451 -0.000 0.000 0.000 3/21870 280.0 0.439 0.439 0.439 -0.000 0.000 0.000 3/21870 290.0 0.427 0.427 0.427 -0.000 0.000 0.000 3/21870 300.0 0.416 0.416 0.416 -0.000 0.000 0.000 3/21870 310.0 0.405 0.405 0.405 -0.000 0.000 0.000 3/21870 320.0 0.395 0.395 0.395 -0.000 0.000 0.000 3/21870 330.0 0.385 0.385 0.385 -0.000 0.000 0.000 3/21870 340.0 0.375 0.375 0.375 -0.000 0.000 0.000 3/21870 350.0 0.366 0.366 0.366 -0.000 0.000 0.000 3/21870 360.0 0.358 0.358 0.358 -0.000 0.000 0.000 3/21870 370.0 0.350 0.350 0.350 -0.000 0.000 0.000 3/21870 380.0 0.342 0.342 0.342 -0.000 0.000 0.000 3/21870 390.0 0.334 0.334 0.334 -0.000 0.000 0.000 3/21870 400.0 0.327 0.327 0.327 -0.000 0.000 0.000 3/21870 410.0 0.320 0.320 0.320 -0.000 0.000 0.000 3/21870 420.0 0.313 0.313 0.313 -0.000 0.000 0.000 3/21870 430.0 0.307 0.307 0.307 -0.000 0.000 0.000 3/21870 440.0 0.301 0.301 0.301 -0.000 0.000 0.000 3/21870 450.0 0.295 0.295 0.295 -0.000 0.000 0.000 3/21870 460.0 0.289 0.289 0.289 -0.000 0.000 0.000 3/21870 470.0 0.284 0.284 0.284 -0.000 0.000 0.000 3/21870 480.0 0.278 0.278 0.278 -0.000 0.000 0.000 3/21870 490.0 0.273 0.273 0.273 -0.000 0.000 0.000 3/21870 500.0 0.268 0.268 0.268 -0.000 0.000 0.000 3/21870 510.0 0.263 0.263 0.263 -0.000 0.000 0.000 3/21870 520.0 0.259 0.259 0.259 -0.000 0.000 0.000 3/21870 530.0 0.254 0.254 0.254 -0.000 0.000 0.000 3/21870 540.0 0.250 0.250 0.250 -0.000 0.000 0.000 3/21870 550.0 0.246 0.246 0.246 -0.000 0.000 0.000 3/21870 560.0 0.242 0.242 0.242 -0.000 0.000 0.000 3/21870 570.0 0.238 0.238 0.238 -0.000 0.000 0.000 3/21870 580.0 0.234 0.234 0.234 -0.000 0.000 0.000 3/21870 590.0 0.230 0.230 0.230 -0.000 0.000 0.000 3/21870 600.0 0.227 0.227 0.227 -0.000 0.000 0.000 3/21870 610.0 0.223 0.223 0.223 -0.000 0.000 0.000 3/21870 620.0 0.220 0.220 0.220 -0.000 0.000 0.000 3/21870 630.0 0.217 0.217 0.217 -0.000 0.000 0.000 3/21870 640.0 0.214 0.214 0.214 -0.000 0.000 0.000 3/21870 650.0 0.211 0.211 0.211 -0.000 0.000 0.000 3/21870 660.0 0.208 0.208 0.208 -0.000 0.000 0.000 3/21870 670.0 0.205 0.205 0.205 -0.000 0.000 0.000 3/21870 680.0 0.202 0.202 0.202 -0.000 0.000 0.000 3/21870 690.0 0.199 0.199 0.199 -0.000 0.000 0.000 3/21870 700.0 0.196 0.196 0.196 -0.000 0.000 0.000 3/21870 710.0 0.194 0.194 0.194 -0.000 0.000 0.000 3/21870 720.0 0.191 0.191 0.191 -0.000 0.000 0.000 3/21870 730.0 0.189 0.189 0.189 -0.000 0.000 0.000 3/21870 740.0 0.186 0.186 0.186 -0.000 0.000 0.000 3/21870 750.0 0.184 0.184 0.184 -0.000 0.000 0.000 3/21870 760.0 0.182 0.182 0.182 -0.000 0.000 0.000 3/21870 770.0 0.179 0.179 0.179 -0.000 0.000 0.000 3/21870 780.0 0.177 0.177 0.177 -0.000 0.000 0.000 3/21870 790.0 0.175 0.175 0.175 -0.000 0.000 0.000 3/21870 800.0 0.173 0.173 0.173 -0.000 0.000 0.000 3/21870 810.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/21870 820.0 0.169 0.169 0.169 -0.000 0.000 0.000 3/21870 830.0 0.167 0.167 0.167 -0.000 0.000 0.000 3/21870 840.0 0.165 0.165 0.165 -0.000 0.000 0.000 3/21870 850.0 0.163 0.163 0.163 -0.000 0.000 0.000 3/21870 860.0 0.162 0.162 0.162 -0.000 0.000 0.000 3/21870 870.0 0.160 0.160 0.160 -0.000 0.000 0.000 3/21870 880.0 0.158 0.158 0.158 -0.000 0.000 0.000 3/21870 890.0 0.156 0.156 0.156 -0.000 0.000 0.000 3/21870 900.0 0.155 0.155 0.155 -0.000 0.000 0.000 3/21870 910.0 0.153 0.153 0.153 -0.000 0.000 0.000 3/21870 920.0 0.151 0.151 0.151 -0.000 0.000 0.000 3/21870 930.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/21870 940.0 0.148 0.148 0.148 -0.000 0.000 0.000 3/21870 950.0 0.147 0.147 0.147 -0.000 0.000 0.000 3/21870 960.0 0.145 0.145 0.145 -0.000 0.000 0.000 3/21870 970.0 0.144 0.144 0.144 -0.000 0.000 0.000 3/21870 980.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/21870 990.0 0.141 0.141 0.141 -0.000 0.000 0.000 3/21870 1000.0 0.140 0.140 0.140 -0.000 0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:52:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|