----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:19:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.490168525000000 4.490168525000000 b 4.490168525000000 0.000000000000000 4.490168525000000 c 4.490168525000000 4.490168525000000 0.000000000000000 Atomic positions (fractional): *1 F 0.24276417530732 0.24276417530732 0.75723582469268 18.998 2 F 0.24276417530732 0.75723582469268 0.75723582469268 18.998 3 F 0.75723582469268 0.24276417530732 0.24276417530732 18.998 4 F 0.24276417530732 0.75723582469268 0.24276417530732 18.998 5 F 0.75723582469268 0.75723582469268 0.24276417530732 18.998 6 F 0.75723582469268 0.24276417530732 0.75723582469268 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *10 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.980337049999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.980337049999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.980337049999999 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.74276417530732 18.998 > 1 2 F 0.75723582469268 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.24276417530732 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.74276417530732 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.75723582469268 18.998 > 5 6 F 0.50000000000000 0.25723582469268 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.50000000000000 0.24276417530732 18.998 > 1 8 F 0.75723582469268 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.24276417530732 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.24276417530732 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.25723582469268 18.998 > 5 12 F 0.50000000000000 0.75723582469268 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.00000000000000 0.24276417530732 18.998 > 1 14 F 0.25723582469268 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.74276417530732 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.74276417530732 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.25723582469268 18.998 > 5 18 F 0.00000000000000 0.25723582469268 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.50000000000000 0.74276417530732 18.998 > 1 20 F 0.25723582469268 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.74276417530732 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.24276417530732 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.75723582469268 18.998 > 5 24 F 0.00000000000000 0.75723582469268 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 *37 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 10 38 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 10 39 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 10 40 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.980337049999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.980337049999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.980337049999999 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.74276417530732 18.998 > 1 2 F 0.75723582469268 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.24276417530732 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.74276417530732 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.75723582469268 18.998 > 5 6 F 0.50000000000000 0.25723582469268 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.50000000000000 0.24276417530732 18.998 > 1 8 F 0.75723582469268 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.24276417530732 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.24276417530732 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.25723582469268 18.998 > 5 12 F 0.50000000000000 0.75723582469268 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.00000000000000 0.24276417530732 18.998 > 1 14 F 0.25723582469268 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.74276417530732 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.74276417530732 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.25723582469268 18.998 > 5 18 F 0.00000000000000 0.25723582469268 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.50000000000000 0.74276417530732 18.998 > 1 20 F 0.25723582469268 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.74276417530732 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.24276417530732 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.75723582469268 18.998 > 5 24 F 0.00000000000000 0.75723582469268 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 *37 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 10 38 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 10 39 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 10 40 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 -------------------------- Born effective charges -------------------------- 1 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 2 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 3 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 4 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 5 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 6 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 7 Na 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 8 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 9 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 10 Tl 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 ---------------------------------------------------------------------------- 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: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:19:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.490168525000000 4.490168525000000 b 4.490168525000000 0.000000000000000 4.490168525000000 c 4.490168525000000 4.490168525000000 0.000000000000000 Atomic positions (fractional): 1 F 0.24276417530732 0.24276417530732 0.75723582469268 18.998 2 F 0.24276417530732 0.75723582469268 0.75723582469268 18.998 3 F 0.75723582469268 0.24276417530732 0.24276417530732 18.998 4 F 0.24276417530732 0.75723582469268 0.24276417530732 18.998 5 F 0.75723582469268 0.75723582469268 0.24276417530732 18.998 6 F 0.75723582469268 0.24276417530732 0.75723582469268 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.980337049999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.980337049999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.980337049999999 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.74276417530732 18.998 > 1 2 F 0.75723582469268 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.24276417530732 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.74276417530732 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.75723582469268 18.998 > 5 6 F 0.50000000000000 0.25723582469268 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.50000000000000 0.24276417530732 18.998 > 1 8 F 0.75723582469268 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.24276417530732 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.24276417530732 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.25723582469268 18.998 > 5 12 F 0.50000000000000 0.75723582469268 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.00000000000000 0.24276417530732 18.998 > 1 14 F 0.25723582469268 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.74276417530732 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.74276417530732 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.25723582469268 18.998 > 5 18 F 0.00000000000000 0.25723582469268 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.50000000000000 0.74276417530732 18.998 > 1 20 F 0.25723582469268 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.74276417530732 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.24276417530732 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.75723582469268 18.998 > 5 24 F 0.00000000000000 0.75723582469268 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30 37 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 37 38 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 37 39 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 37 40 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 -------------------------- Born effective charges -------------------------- 1 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 2 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 3 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 4 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 5 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 6 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 7 Na 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 8 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 9 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 10 Tl 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000105 (yyy) -0.00000105 (yyy) -0.00000105 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:19:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:22]------------------------- 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 4.490168525000000 4.490168525000000 b 4.490168525000000 0.000000000000000 4.490168525000000 c 4.490168525000000 4.490168525000000 0.000000000000000 Atomic positions (fractional): 1 F 0.24276417530732 0.24276417530732 0.75723582469268 18.998 2 F 0.24276417530732 0.75723582469268 0.75723582469268 18.998 3 F 0.75723582469268 0.24276417530732 0.24276417530732 18.998 4 F 0.24276417530732 0.75723582469268 0.24276417530732 18.998 5 F 0.75723582469268 0.75723582469268 0.24276417530732 18.998 6 F 0.75723582469268 0.24276417530732 0.75723582469268 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.980337049999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.980337049999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.980337049999999 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.74276417530732 18.998 > 1 2 F 0.75723582469268 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.24276417530732 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.74276417530732 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.75723582469268 18.998 > 5 6 F 0.50000000000000 0.25723582469268 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.50000000000000 0.24276417530732 18.998 > 1 8 F 0.75723582469268 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.24276417530732 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.24276417530732 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.25723582469268 18.998 > 5 12 F 0.50000000000000 0.75723582469268 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.00000000000000 0.24276417530732 18.998 > 1 14 F 0.25723582469268 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.74276417530732 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.74276417530732 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.25723582469268 18.998 > 5 18 F 0.00000000000000 0.25723582469268 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.50000000000000 0.74276417530732 18.998 > 1 20 F 0.25723582469268 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.74276417530732 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.24276417530732 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.75723582469268 18.998 > 5 24 F 0.00000000000000 0.75723582469268 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30 37 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 37 38 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 37 39 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 37 40 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 0.0000000 0.0000000 0.0000000 2.4890557 -------------------------- Born effective charges -------------------------- 1 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 2 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 3 F -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 4 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 5 F -0.9967957 0.0000000 0.0000000 0.0000000 -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 6 F -0.9967957 0.0000000 0.0000000 0.0000000 -1.4232139 0.0000000 0.0000000 0.0000000 -0.9967957 7 Na 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 0.0000000 0.0000000 0.0000000 1.2675177 8 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 9 Cs 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 0.0000000 0.0000000 0.0000000 1.3328485 10 Tl 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 0.0000000 0.0000000 0.0000000 2.9003958 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000105 (yyy) -0.00000105 (yyy) -0.00000105 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 9.264 ( 0.000 0.000 0.000) 0.000 9.264 ( 0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -10.984 10.984 10.984) 19.025 0.374 ( -10.984 10.984 10.984) 19.025 0.628 ( -18.217 18.217 18.217) 31.552 1.920 ( 0.940 -0.940 -0.940) 1.628 1.927 ( 0.609 -0.609 -0.609) 1.055 1.927 ( 0.609 -0.609 -0.609) 1.055 2.112 ( -3.296 3.296 3.296) 5.709 2.126 ( -4.063 4.063 4.063) 7.037 2.126 ( -4.063 4.063 4.063) 7.037 2.213 ( -1.040 1.040 1.040) 1.801 2.213 ( -1.040 1.040 1.040) 1.801 2.466 ( 0.296 -0.296 -0.296) 0.512 3.425 ( 0.904 -0.904 -0.904) 1.566 3.476 ( -2.028 2.028 2.028) 3.512 3.476 ( -2.028 2.028 2.028) 3.512 4.392 ( -0.089 0.089 0.089) 0.154 4.392 ( -0.089 0.089 0.089) 0.154 5.111 ( 0.867 -0.867 -0.867) 1.502 5.111 ( 0.867 -0.867 -0.867) 1.502 5.140 ( -0.600 0.600 0.600) 1.039 5.570 ( -1.618 1.618 1.618) 2.802 5.823 ( 0.905 -0.905 -0.905) 1.567 5.823 ( 0.905 -0.905 -0.905) 1.567 6.948 ( 0.134 -0.134 -0.134) 0.232 9.311 ( -2.741 2.741 2.741) 4.748 9.311 ( -2.741 2.741 2.741) 4.748 11.706 ( 1.280 -1.280 -1.280) 2.217 11.706 ( 1.280 -1.280 -1.280) 2.217 12.882 ( -0.913 0.913 0.913) 1.582 13.501 ( 0.298 -0.298 -0.298) 0.516 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -10.010 10.010 10.010) 17.338 0.726 ( -10.010 10.010 10.010) 17.338 1.196 ( -15.457 15.457 15.457) 26.773 1.882 ( 1.248 -1.248 -1.248) 2.161 1.896 ( 1.248 -1.248 -1.248) 2.161 1.896 ( 1.248 -1.248 -1.248) 2.161 2.261 ( -1.751 1.751 1.751) 3.032 2.261 ( -1.751 1.751 1.751) 3.032 2.263 ( -5.509 5.509 5.509) 9.542 2.305 ( -6.274 6.274 6.274) 10.867 2.305 ( -6.274 6.274 6.274) 10.867 2.453 ( 0.369 -0.369 -0.369) 0.638 3.379 ( 1.839 -1.839 -1.839) 3.185 3.558 ( -2.491 2.491 2.491) 4.314 3.558 ( -2.491 2.491 2.491) 4.314 4.406 ( -0.927 0.927 0.927) 1.606 4.406 ( -0.927 0.927 0.927) 1.606 5.067 ( 1.800 -1.800 -1.800) 3.117 5.067 ( 1.800 -1.800 -1.800) 3.117 5.142 ( 0.722 -0.722 -0.722) 1.250 5.668 ( -4.251 4.251 4.251) 7.363 5.784 ( 1.344 -1.344 -1.344) 2.329 5.784 ( 1.344 -1.344 -1.344) 2.329 6.939 ( 0.447 -0.447 -0.447) 0.774 9.436 ( -4.557 4.557 4.557) 7.893 9.436 ( -4.557 4.557 4.557) 7.893 11.645 ( 2.278 -2.278 -2.278) 3.945 11.645 ( 2.278 -2.278 -2.278) 3.945 12.926 ( -1.727 1.727 1.727) 2.992 13.484 ( 0.734 -0.734 -0.734) 1.271 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -8.297 8.297 8.297) 14.371 1.034 ( -8.297 8.297 8.297) 14.371 1.631 ( -10.110 10.110 10.110) 17.511 1.843 ( 1.910 -1.910 -1.910) 3.308 1.843 ( 1.910 -1.910 -1.910) 3.308 1.847 ( 0.723 -0.723 -0.723) 1.252 2.323 ( -1.874 1.874 1.874) 3.246 2.323 ( -1.874 1.874 1.874) 3.246 2.453 ( -0.634 0.634 0.634) 1.099 2.463 ( -6.166 6.166 6.166) 10.681 2.520 ( -6.192 6.192 6.192) 10.725 2.520 ( -6.192 6.192 6.192) 10.725 3.303 ( 2.705 -2.705 -2.705) 4.685 3.619 ( -0.988 0.988 0.988) 1.710 3.619 ( -0.988 0.988 0.988) 1.710 4.464 ( -2.615 2.615 2.615) 4.530 4.464 ( -2.615 2.615 2.615) 4.530 4.993 ( 2.580 -2.580 -2.580) 4.468 4.993 ( 2.580 -2.580 -2.580) 4.468 5.093 ( 2.022 -2.022 -2.022) 3.502 5.739 ( 1.285 -1.285 -1.285) 2.225 5.739 ( 1.285 -1.285 -1.285) 2.225 5.839 ( -5.577 5.577 5.577) 9.660 6.916 ( 0.927 -0.927 -0.927) 1.606 9.598 ( -4.804 4.804 4.804) 8.321 9.598 ( -4.804 4.804 4.804) 8.321 11.561 ( 2.616 -2.616 -2.616) 4.531 11.561 ( 2.616 -2.616 -2.616) 4.531 12.994 ( -2.220 2.220 2.220) 3.845 13.451 ( 1.228 -1.228 -1.228) 2.127 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -5.528 5.528 5.528) 9.574 1.270 ( -5.528 5.528 5.528) 9.574 1.773 ( 2.159 -2.159 -2.159) 3.740 1.773 ( 2.159 -2.159 -2.159) 3.740 1.830 ( -0.546 0.546 0.546) 0.946 1.859 ( -2.854 2.854 2.854) 4.943 2.377 ( -1.241 1.241 1.241) 2.150 2.377 ( -1.241 1.241 1.241) 2.150 2.503 ( -2.037 2.037 2.037) 3.528 2.654 ( -4.914 4.914 4.914) 8.511 2.696 ( -4.005 4.005 4.005) 6.936 2.696 ( -4.005 4.005 4.005) 6.936 3.206 ( 2.864 -2.864 -2.864) 4.960 3.625 ( 0.415 -0.415 -0.415) 0.718 3.625 ( 0.415 -0.415 -0.415) 0.718 4.571 ( -3.433 3.433 3.433) 5.946 4.571 ( -3.433 3.433 3.433) 5.946 4.900 ( 2.819 -2.819 -2.819) 4.883 4.900 ( 2.819 -2.819 -2.819) 4.883 5.025 ( 1.731 -1.731 -1.731) 2.998 5.703 ( 0.817 -0.817 -0.817) 1.415 5.703 ( 0.817 -0.817 -0.817) 1.415 6.009 ( -4.085 4.085 4.085) 7.075 6.881 ( 1.031 -1.031 -1.031) 1.787 9.736 ( -3.166 3.166 3.166) 5.483 9.736 ( -3.166 3.166 3.166) 5.483 11.483 ( 1.854 -1.854 -1.854) 3.211 11.483 ( 1.854 -1.854 -1.854) 3.211 13.066 ( -1.891 1.891 1.891) 3.276 13.406 ( 1.278 -1.278 -1.278) 2.214 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 0.000 0.000) 0.000 1.372 ( -0.000 0.000 0.000) 0.000 1.727 ( -0.000 0.000 0.000) 0.000 1.727 ( -0.000 0.000 0.000) 0.000 1.835 ( -0.000 0.000 0.000) 0.000 1.903 ( -0.000 0.000 0.000) 0.000 2.399 ( -0.000 0.000 0.000) 0.000 2.399 ( -0.000 0.000 0.000) 0.000 2.546 ( -0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.766 ( -0.000 0.000 0.000) 0.000 2.766 ( -0.000 0.000 0.000) 0.000 3.146 ( -0.000 0.000 0.000) 0.000 3.614 ( -0.000 0.000 0.000) 0.000 3.614 ( -0.000 0.000 0.000) 0.000 4.647 ( 0.000 -0.000 -0.000) 0.000 4.647 ( 0.000 -0.000 -0.000) 0.000 4.836 ( -0.000 0.000 0.000) 0.000 4.836 ( -0.000 0.000 0.000) 0.000 4.993 ( -0.000 0.000 0.000) 0.000 5.688 ( -0.000 0.000 0.000) 0.000 5.688 ( -0.000 0.000 0.000) 0.000 6.082 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 9.792 ( -0.000 0.000 0.000) 0.000 9.792 ( -0.000 0.000 0.000) 0.000 11.450 ( -0.000 0.000 0.000) 0.000 11.450 ( -0.000 0.000 0.000) 0.000 13.102 ( 0.000 -0.000 -0.000) 0.000 13.381 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 -0.000 17.410) 17.410 0.394 ( 0.000 -0.000 17.410) 17.410 0.755 ( 0.000 -0.000 31.902) 31.902 1.908 ( -0.000 0.000 -2.542) 2.542 1.923 ( -0.000 0.000 -1.250) 1.250 1.923 ( -0.000 0.000 -1.250) 1.250 2.074 ( 0.000 -0.000 1.666) 1.666 2.177 ( 0.000 -0.000 10.095) 10.095 2.177 ( 0.000 -0.000 10.095) 10.095 2.192 ( 0.000 -0.000 0.037) 0.037 2.192 ( 0.000 -0.000 0.037) 0.037 2.532 ( 0.000 -0.000 4.918) 4.918 3.462 ( 0.000 -0.000 1.879) 1.879 3.462 ( 0.000 -0.000 1.879) 1.879 3.477 ( 0.000 -0.000 3.180) 3.180 4.388 ( -0.000 0.000 -0.314) 0.314 4.388 ( -0.000 0.000 -0.314) 0.314 5.073 ( -0.000 0.000 -4.402) 4.402 5.073 ( -0.000 0.000 -4.402) 4.402 5.228 ( 0.000 -0.000 8.807) 8.807 5.450 ( -0.000 0.000 -8.235) 8.235 5.869 ( 0.000 -0.000 2.455) 2.455 5.869 ( 0.000 -0.000 2.455) 2.455 6.947 ( 0.000 -0.000 0.138) 0.138 9.261 ( -0.000 0.000 -0.220) 0.220 9.416 ( 0.000 -0.000 13.186) 13.186 11.727 ( -0.000 0.000 -0.056) 0.056 11.727 ( -0.000 0.000 -0.056) 0.056 12.819 ( -0.000 0.000 -4.259) 4.259 13.498 ( -0.000 0.000 -0.744) 0.744 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -6.257 6.257 14.568) 17.044 0.678 ( -7.139 7.139 14.272) 17.483 1.172 ( -7.060 7.060 25.366) 27.261 1.865 ( 0.595 -0.595 -3.540) 3.639 1.899 ( 0.606 -0.606 -1.837) 2.027 1.909 ( 0.128 -0.128 -1.423) 1.435 2.151 ( -4.697 4.697 1.892) 6.907 2.205 ( -1.730 1.730 -0.488) 2.494 2.216 ( -2.493 2.493 -1.182) 3.719 2.339 ( -2.016 2.016 13.572) 13.869 2.341 ( -2.169 2.169 13.200) 13.552 2.551 ( 3.041 -3.041 5.987) 7.371 3.428 ( 3.082 -3.082 1.086) 4.492 3.509 ( -1.874 1.874 2.138) 3.405 3.573 ( -2.593 2.593 5.176) 6.343 4.390 ( -0.638 0.638 -0.290) 0.948 4.390 ( -0.644 0.644 -0.060) 0.913 5.014 ( 0.159 -0.159 -5.888) 5.892 5.020 ( -0.416 0.416 -5.981) 6.010 5.297 ( 3.924 -3.924 9.529) 11.028 5.422 ( -6.356 6.356 -10.619) 13.913 5.876 ( 2.073 -2.073 2.876) 4.107 5.884 ( 1.341 -1.341 5.721) 6.027 6.947 ( 0.536 -0.536 0.609) 0.973 9.306 ( -4.168 4.168 -0.305) 5.902 9.577 ( 0.945 -0.945 17.384) 17.435 11.674 ( 3.568 -3.568 -0.630) 5.086 11.705 ( 1.897 -1.897 -0.067) 2.683 12.827 ( -4.784 4.784 -5.321) 8.607 13.483 ( 0.302 -0.302 -1.426) 1.488 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -7.117 7.117 11.503) 15.284 0.983 ( -6.967 6.967 11.450) 15.105 1.578 ( -7.387 7.387 16.416) 19.459 1.809 ( 0.464 -0.464 -4.171) 4.222 1.855 ( 1.289 -1.289 -2.378) 2.996 1.886 ( 0.744 -0.744 -0.577) 1.200 2.244 ( -3.115 3.115 -1.047) 4.528 2.267 ( -3.482 3.482 -1.557) 5.165 2.318 ( -7.355 7.355 1.891) 10.573 2.505 ( 0.915 -0.915 6.139) 6.274 2.548 ( -2.498 2.498 13.820) 14.264 2.584 ( -0.449 0.449 11.847) 11.864 3.356 ( 3.751 -3.751 -0.116) 5.306 3.572 ( -1.667 1.667 1.195) 2.642 3.674 ( -0.598 0.598 5.287) 5.354 4.419 ( -2.183 2.183 0.123) 3.090 4.428 ( -2.482 2.482 1.189) 3.706 4.937 ( 0.407 -0.407 -6.715) 6.739 4.960 ( -0.504 0.504 -6.477) 6.517 5.262 ( 6.183 -6.183 5.539) 10.350 5.460 ( -6.736 6.736 -10.277) 14.013 5.844 ( 3.410 -3.410 2.646) 5.500 5.968 ( -0.327 0.327 11.256) 11.265 6.932 ( 1.318 -1.318 0.333) 1.893 9.430 ( -6.965 6.965 -0.344) 9.856 9.747 ( 1.767 -1.767 17.649) 17.825 11.579 ( 3.566 -3.566 -1.371) 5.226 11.644 ( 3.375 -3.375 -0.051) 4.773 12.892 ( -5.756 5.756 -4.666) 9.382 13.452 ( 0.656 -0.656 -2.225) 2.411 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -5.656 5.656 8.448) 11.634 1.231 ( -5.161 5.161 8.440) 11.159 1.750 ( 0.498 -0.498 -4.560) 4.614 1.790 ( 1.855 -1.855 -2.663) 3.738 1.822 ( -2.726 2.726 5.123) 6.411 1.877 ( 0.242 -0.242 2.436) 2.460 2.307 ( -3.428 3.428 -0.994) 4.949 2.345 ( -3.948 3.948 0.616) 5.617 2.498 ( 1.045 -1.045 -0.011) 1.478 2.510 ( -8.009 8.009 1.055) 11.375 2.731 ( -1.100 1.100 10.486) 10.601 2.751 ( -0.791 0.791 11.318) 11.373 3.267 ( 3.918 -3.918 0.234) 5.546 3.604 ( -0.482 0.482 0.675) 0.959 3.702 ( 2.384 -2.384 3.420) 4.803 4.490 ( -3.869 3.869 0.155) 5.473 4.527 ( -4.143 4.143 2.214) 6.263 4.853 ( 0.408 -0.408 -6.096) 6.123 4.903 ( -0.252 0.252 -4.972) 4.985 5.163 ( 6.987 -6.987 3.661) 10.537 5.491 ( -6.408 6.408 -10.017) 13.508 5.788 ( 3.719 -3.719 1.784) 5.554 6.121 ( -0.076 0.076 13.640) 13.640 6.896 ( 1.695 -1.695 -0.576) 2.465 9.591 ( -7.415 7.415 -0.294) 10.490 9.869 ( 3.342 -3.342 13.534) 14.336 11.502 ( 2.450 -2.450 0.235) 3.472 11.560 ( 3.887 -3.887 -0.013) 5.497 12.970 ( -5.532 5.532 -4.306) 8.930 13.407 ( 0.789 -0.789 -2.629) 2.856 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -1.579 1.579 3.870) 4.468 1.380 ( -1.196 1.196 3.796) 4.155 1.694 ( -0.239 0.239 -3.713) 3.728 1.729 ( 0.859 -0.859 -1.338) 1.808 1.859 ( 0.282 -0.282 1.457) 1.511 1.911 ( 0.166 -0.166 1.413) 1.433 2.367 ( -2.511 2.511 -0.637) 3.608 2.400 ( 0.538 -0.538 -1.034) 1.284 2.494 ( -2.734 2.734 -2.489) 4.599 2.680 ( -6.094 6.094 0.205) 8.621 2.795 ( 2.236 -2.236 2.169) 3.835 2.835 ( 2.334 -2.334 5.928) 6.785 3.210 ( 2.979 -2.979 4.195) 5.946 3.627 ( -0.229 0.229 2.893) 2.911 3.663 ( 3.098 -3.098 1.811) 4.741 4.570 ( -3.661 3.661 -2.364) 5.691 4.609 ( -1.815 1.815 -2.724) 3.743 4.819 ( -1.657 1.657 0.104) 2.345 4.862 ( 0.700 -0.700 -1.712) 1.978 5.058 ( 4.600 -4.600 2.650) 7.025 5.527 ( -6.019 6.019 -8.525) 12.047 5.725 ( 2.890 -2.890 0.529) 4.122 6.238 ( 3.446 -3.446 12.658) 13.564 6.856 ( 0.570 -0.570 -1.140) 1.396 9.732 ( -4.988 4.988 -0.147) 7.056 9.885 ( 5.172 -5.172 6.206) 9.592 11.483 ( 2.772 -2.772 0.016) 3.920 11.487 ( 1.089 -1.089 4.186) 4.460 13.027 ( -3.987 3.987 -5.306) 7.742 13.370 ( -0.038 0.038 -1.762) 1.763 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 5.026 -5.026 -2.927) 7.687 1.347 ( 4.646 -4.646 -1.851) 6.826 1.707 ( -2.928 2.928 -1.086) 4.281 1.748 ( -1.955 1.955 1.560) 3.175 1.857 ( 1.089 -1.089 0.692) 1.689 1.904 ( 1.614 -1.614 0.778) 2.411 2.329 ( 0.687 -0.687 -7.166) 7.232 2.396 ( -0.448 0.448 -0.221) 0.672 2.516 ( 0.081 -0.081 -0.135) 0.177 2.693 ( 4.971 -4.971 -4.092) 8.134 2.760 ( -0.279 0.279 -0.103) 0.408 2.777 ( 5.641 -5.641 0.369) 7.987 3.222 ( 0.895 -0.895 5.263) 5.413 3.625 ( 1.653 -1.653 1.004) 2.545 3.679 ( 0.209 -0.209 5.623) 5.631 4.555 ( 0.937 -0.937 -5.941) 6.087 4.567 ( -0.150 0.150 -6.481) 6.485 4.835 ( 0.075 -0.075 -0.436) 0.449 4.911 ( -2.880 2.880 4.494) 6.065 5.053 ( -0.177 0.177 4.862) 4.868 5.564 ( -5.417 5.417 -8.075) 11.131 5.679 ( 1.065 -1.065 -0.774) 1.694 6.232 ( 8.256 -8.256 9.969) 15.353 6.858 ( -1.407 1.407 -0.388) 2.028 9.785 ( 6.219 -6.219 -0.463) 8.807 9.792 ( -0.171 0.171 0.029) 0.244 11.450 ( 0.011 -0.011 0.020) 0.025 11.540 ( 0.269 -0.269 7.464) 7.474 13.020 ( -1.511 1.511 -6.771) 7.100 13.379 ( -1.622 1.622 -0.198) 2.302 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 8.391 -8.391 -6.030) 13.311 1.166 ( 8.305 -8.305 -3.655) 12.301 1.758 ( 4.035 -4.035 -2.983) 6.440 1.772 ( 0.408 -0.408 -1.799) 1.889 1.817 ( -2.237 2.237 1.535) 3.517 1.884 ( 0.798 -0.798 2.383) 2.637 2.241 ( -0.509 0.509 -7.219) 7.255 2.380 ( 1.692 -1.692 0.025) 2.393 2.500 ( 1.634 -1.634 1.633) 2.830 2.511 ( 6.069 -6.069 -5.403) 10.141 2.612 ( 7.526 -7.526 -2.589) 10.953 2.683 ( 6.665 -6.665 -0.053) 9.426 3.284 ( -1.893 1.893 3.225) 4.192 3.599 ( 1.238 -1.238 -0.688) 1.881 3.716 ( 2.524 -2.524 5.236) 6.337 4.467 ( 1.555 -1.555 -6.214) 6.592 4.470 ( 1.345 -1.345 -3.869) 4.311 4.861 ( -3.359 3.359 -2.032) 5.167 5.017 ( -2.046 2.046 4.218) 5.115 5.138 ( -0.849 0.849 6.690) 6.797 5.577 ( -4.195 4.195 -9.262) 10.999 5.665 ( -1.096 1.096 -1.624) 2.245 6.123 ( 9.874 -9.874 8.445) 16.319 6.895 ( -1.666 1.666 0.081) 2.357 9.620 ( 6.116 -6.116 -3.588) 9.365 9.740 ( 4.722 -4.722 0.128) 6.679 11.483 ( -2.779 2.779 0.015) 3.930 11.625 ( 0.086 -0.086 7.852) 7.853 12.961 ( -0.246 0.246 -6.509) 6.519 13.423 ( -1.974 1.974 0.327) 2.810 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 10.553 -10.553 -5.959) 16.070 0.911 ( 10.984 -10.984 -3.115) 15.843 1.447 ( 15.436 -15.436 -4.889) 22.371 1.825 ( -2.882 2.882 -0.593) 4.118 1.874 ( -1.747 1.747 0.728) 2.575 1.904 ( -0.298 0.298 1.500) 1.558 2.194 ( -0.840 0.840 -4.207) 4.372 2.320 ( 5.885 -5.885 -3.604) 9.069 2.329 ( 3.047 -3.047 -0.136) 4.312 2.398 ( 7.920 -7.920 -2.626) 11.505 2.493 ( 9.528 -9.528 -0.262) 13.477 2.498 ( 1.208 -1.208 2.002) 2.632 3.363 ( -2.266 2.266 2.081) 3.820 3.546 ( 1.910 -1.910 -2.317) 3.558 3.670 ( 5.076 -5.076 1.974) 7.444 4.395 ( 0.223 -0.223 -2.789) 2.807 4.417 ( 0.915 -0.915 -1.184) 1.755 4.929 ( -4.673 4.673 -2.118) 6.939 5.091 ( -1.097 1.097 2.522) 2.961 5.212 ( 0.778 -0.778 5.352) 5.464 5.546 ( -2.253 2.253 -8.279) 8.871 5.692 ( -2.768 2.768 -1.351) 4.141 6.009 ( 7.554 -7.554 6.404) 12.455 6.925 ( -1.022 1.022 -0.046) 1.446 9.454 ( 5.090 -5.090 -3.027) 7.809 9.602 ( 7.291 -7.291 0.103) 10.311 11.561 ( -3.924 3.924 0.013) 5.550 11.698 ( 0.120 -0.120 5.249) 5.252 12.900 ( 0.050 -0.050 -4.324) 4.325 13.465 ( -1.417 1.417 0.238) 2.018 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 12.031 -12.031 0.000) 17.014 0.621 ( 13.018 -13.018 0.000) 18.410 1.008 ( 20.465 -20.465 0.000) 28.942 1.881 ( -2.327 2.327 0.000) 3.290 1.911 ( -1.183 1.183 0.000) 1.673 1.923 ( -0.517 0.517 0.000) 0.731 2.173 ( 4.912 -4.912 0.000) 6.947 2.183 ( -0.042 0.042 0.000) 0.059 2.216 ( 6.144 -6.144 0.000) 8.689 2.262 ( 3.238 -3.238 0.000) 4.579 2.282 ( 8.380 -8.380 0.000) 11.852 2.491 ( 0.782 -0.782 0.000) 1.105 3.419 ( -1.330 1.330 0.000) 1.881 3.483 ( 1.856 -1.856 0.000) 2.624 3.561 ( 4.936 -4.936 0.000) 6.980 4.384 ( -0.286 0.286 0.000) 0.405 4.397 ( 0.414 -0.414 0.000) 0.586 5.017 ( -4.271 4.271 0.000) 6.040 5.121 ( -0.374 0.374 0.000) 0.528 5.204 ( 2.502 -2.502 0.000) 3.539 5.529 ( -1.048 1.048 0.000) 1.483 5.753 ( -3.204 3.204 0.000) 4.531 5.920 ( 4.130 -4.130 0.000) 5.840 6.941 ( -0.473 0.473 0.000) 0.669 9.339 ( 3.449 -3.449 0.000) 4.878 9.439 ( 6.941 -6.941 0.000) 9.815 11.646 ( -3.406 3.406 0.000) 4.817 11.727 ( 0.043 -0.043 0.000) 0.061 12.872 ( 0.160 -0.160 0.000) 0.226 13.491 ( -0.757 0.757 0.000) 1.070 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.000 -0.000 16.015) 16.015 0.768 ( 0.000 -0.000 16.015) 16.015 1.389 ( 0.000 -0.000 24.631) 24.631 1.829 ( -0.000 0.000 -4.375) 4.375 1.882 ( -0.000 0.000 -2.403) 2.403 1.882 ( -0.000 0.000 -2.403) 2.403 2.124 ( 0.000 -0.000 2.632) 2.632 2.177 ( -0.000 0.000 -0.911) 0.911 2.177 ( -0.000 0.000 -0.911) 0.911 2.487 ( 0.000 -0.000 16.316) 16.316 2.487 ( 0.000 -0.000 16.316) 16.316 2.641 ( 0.000 -0.000 3.441) 3.441 3.518 ( 0.000 -0.000 3.089) 3.089 3.518 ( 0.000 -0.000 3.089) 3.089 3.571 ( 0.000 -0.000 4.996) 4.996 4.380 ( -0.000 0.000 -0.333) 0.333 4.380 ( -0.000 0.000 -0.333) 0.333 4.945 ( -0.000 0.000 -6.848) 6.848 4.945 ( -0.000 0.000 -6.848) 6.848 5.219 ( -0.000 0.000 -11.199) 11.199 5.488 ( 0.000 -0.000 13.692) 13.692 5.932 ( 0.000 -0.000 2.796) 2.796 5.932 ( 0.000 -0.000 2.796) 2.796 6.975 ( 0.000 -0.000 2.573) 2.573 9.254 ( -0.000 0.000 -0.356) 0.356 9.818 ( 0.000 -0.000 22.109) 22.109 11.725 ( -0.000 0.000 -0.086) 0.086 11.725 ( -0.000 0.000 -0.086) 0.086 12.678 ( -0.000 0.000 -8.335) 8.335 13.466 ( -0.000 0.000 -2.274) 2.274 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -3.568 3.568 13.936) 14.821 0.993 ( -4.297 4.297 13.700) 14.987 1.668 ( -2.448 2.448 18.360) 18.683 1.771 ( 0.468 -0.468 -4.645) 4.691 1.846 ( 0.575 -0.575 -2.914) 3.025 1.865 ( -0.863 0.863 -2.349) 2.648 2.175 ( -1.798 1.798 -0.663) 2.628 2.187 ( -1.983 1.983 -1.190) 3.046 2.212 ( -4.119 4.119 1.909) 6.131 2.612 ( 2.863 -2.863 2.800) 4.922 2.683 ( -0.754 0.754 16.301) 16.336 2.703 ( -1.299 1.299 13.570) 13.694 3.469 ( 4.970 -4.970 2.593) 7.492 3.567 ( -0.944 0.944 2.949) 3.237 3.694 ( -3.066 3.066 5.284) 6.835 4.384 ( -0.806 0.806 -0.099) 1.144 4.391 ( -1.357 1.357 0.159) 1.926 4.864 ( 0.093 -0.093 -7.374) 7.376 4.871 ( -0.591 0.591 -7.090) 7.139 5.154 ( -4.346 4.346 -10.400) 12.080 5.558 ( 6.385 -6.385 10.942) 14.187 5.936 ( 2.124 -2.124 2.345) 3.811 6.017 ( -3.816 3.816 6.165) 8.193 6.990 ( 1.755 -1.755 3.264) 4.100 9.298 ( -4.169 4.169 -0.373) 5.908 10.042 ( 3.191 -3.191 23.408) 23.839 11.668 ( 4.206 -4.206 0.046) 5.948 11.703 ( 1.878 -1.878 -0.077) 2.657 12.660 ( -6.704 6.704 -9.580) 13.479 13.432 ( 0.292 -0.292 -3.118) 3.145 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -4.262 4.262 10.850) 12.411 1.231 ( -4.355 4.355 10.639) 12.294 1.710 ( 0.431 -0.431 -4.465) 4.506 1.792 ( 1.171 -1.171 -3.209) 3.611 1.830 ( -0.970 0.970 1.519) 2.046 1.901 ( -1.079 1.079 5.901) 6.095 2.216 ( -3.162 3.162 -1.426) 4.694 2.253 ( -4.466 4.466 0.907) 6.381 2.360 ( -6.675 6.675 1.747) 9.600 2.530 ( 3.128 -3.128 -3.935) 5.921 2.855 ( 0.496 -0.496 12.460) 12.480 2.881 ( -0.154 0.154 13.161) 13.163 3.386 ( 4.893 -4.893 3.281) 7.659 3.615 ( -0.471 0.471 2.849) 2.926 3.779 ( 0.413 -0.413 3.750) 3.795 4.421 ( -2.361 2.361 0.296) 3.352 4.453 ( -3.573 3.573 0.789) 5.114 4.784 ( -0.256 0.256 -6.645) 6.655 4.821 ( -1.526 1.526 -6.007) 6.382 5.156 ( -4.792 4.792 -8.651) 10.989 5.483 ( 7.725 -7.725 6.034) 12.481 5.893 ( 3.662 -3.662 1.601) 5.421 6.209 ( -4.376 4.376 10.000) 11.760 6.964 ( 3.468 -3.468 2.442) 5.479 9.422 ( -7.000 7.000 -0.331) 9.905 10.173 ( 6.940 -6.940 19.300) 21.652 11.586 ( 3.458 -3.458 2.212) 5.367 11.643 ( 3.341 -3.341 -0.039) 4.725 12.730 ( -8.627 8.627 -9.650) 15.555 13.386 ( 0.446 -0.446 -3.491) 3.547 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -2.270 2.270 6.872) 7.585 1.404 ( -1.902 1.902 6.821) 7.332 1.653 ( 0.401 -0.401 -3.847) 3.889 1.730 ( 1.050 -1.050 -2.606) 2.999 1.853 ( -1.406 1.406 -0.619) 2.082 1.947 ( 1.059 -1.059 2.638) 3.033 2.282 ( -3.880 3.880 -1.155) 5.607 2.389 ( -5.097 5.097 1.127) 7.296 2.400 ( 2.508 -2.508 -6.517) 7.419 2.531 ( -7.172 7.172 0.802) 10.175 2.901 ( 3.985 -3.985 3.978) 6.898 2.973 ( 2.798 -2.798 7.821) 8.765 3.350 ( 3.546 -3.546 7.276) 8.837 3.665 ( -0.507 0.507 4.963) 5.014 3.762 ( 3.304 -3.304 1.769) 4.996 4.476 ( -2.481 2.481 -1.618) 3.863 4.524 ( -2.451 2.451 -2.999) 4.584 4.762 ( -2.873 2.873 -1.364) 4.286 4.812 ( -2.459 2.459 -3.318) 4.806 5.148 ( -0.466 0.466 -4.158) 4.209 5.394 ( 2.731 -2.731 0.666) 3.919 5.816 ( 4.237 -4.237 0.710) 6.034 6.404 ( -1.931 1.931 11.203) 11.531 6.893 ( 3.963 -3.963 0.112) 5.606 9.585 ( -7.504 7.504 -0.218) 10.614 10.150 ( 9.884 -9.884 10.627) 17.559 11.560 ( 3.856 -3.856 0.003) 5.454 11.581 ( 1.584 -1.584 6.846) 7.203 12.810 ( -7.853 7.853 -9.646) 14.710 13.343 ( -0.016 0.016 -2.765) 2.765 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 4.028 -4.028 0.026) 5.696 1.430 ( 3.100 -3.100 1.108) 4.521 1.640 ( -1.985 1.985 -0.760) 2.908 1.720 ( -1.560 1.560 0.314) 2.229 1.873 ( -0.382 0.382 -0.223) 0.585 1.945 ( 0.986 -0.986 2.166) 2.576 2.261 ( 1.285 -1.285 -8.868) 9.052 2.352 ( -3.002 3.002 -0.543) 4.280 2.498 ( -2.439 2.439 1.587) 3.797 2.683 ( -5.616 5.616 0.107) 7.943 2.791 ( 6.320 -6.320 -1.289) 9.031 2.928 ( 6.060 -6.060 2.436) 8.909 3.353 ( 4.078 -4.078 6.658) 8.809 3.701 ( 3.262 -3.262 1.447) 4.835 3.750 ( -0.652 0.652 7.223) 7.282 4.473 ( -0.980 0.980 -5.815) 5.978 4.494 ( -0.241 0.241 -5.558) 5.568 4.835 ( -0.753 0.753 -1.083) 1.518 4.866 ( -4.638 4.638 2.475) 7.010 5.114 ( 1.002 -1.002 2.497) 2.872 5.381 ( -2.858 2.858 -4.491) 6.042 5.729 ( 3.630 -3.630 -0.109) 5.135 6.508 ( 4.766 -4.766 10.922) 12.834 6.819 ( 0.241 -0.241 -2.642) 2.664 9.730 ( -5.114 5.114 -0.075) 7.232 9.991 ( 10.607 -10.607 3.136) 15.325 11.483 ( 2.764 -2.764 0.022) 3.909 11.648 ( 0.900 -0.900 8.972) 9.062 12.854 ( -5.344 5.344 -8.978) 11.736 13.336 ( -1.396 1.396 -1.184) 2.303 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 7.849 -7.849 -2.311) 11.338 1.311 ( 6.841 -6.841 -1.013) 9.727 1.692 ( -2.761 2.761 -0.254) 3.912 1.778 ( -2.436 2.436 0.834) 3.544 1.853 ( 2.393 -2.393 -0.355) 3.402 1.937 ( 1.958 -1.958 1.295) 3.057 2.165 ( -0.134 0.134 -5.146) 5.150 2.392 ( -0.722 0.722 -0.099) 1.026 2.535 ( 0.061 -0.061 0.895) 0.899 2.619 ( 7.073 -7.073 -1.960) 10.192 2.759 ( -0.390 0.390 -0.030) 0.553 2.776 ( 8.210 -8.210 -0.222) 11.613 3.318 ( 2.667 -2.667 2.495) 4.522 3.652 ( 2.738 -2.738 1.011) 4.002 3.826 ( 1.112 -1.112 5.648) 5.863 4.409 ( 0.162 -0.162 -5.860) 5.864 4.444 ( 0.085 -0.085 -3.078) 3.080 4.818 ( 0.341 -0.341 -0.723) 0.869 4.988 ( -3.727 3.727 1.948) 5.619 5.179 ( -1.768 1.768 5.394) 5.945 5.398 ( -3.732 3.732 -6.028) 8.013 5.662 ( 1.847 -1.847 -0.521) 2.663 6.423 ( 9.952 -9.952 5.571) 15.137 6.839 ( -2.911 2.911 -1.017) 4.240 9.776 ( 9.563 -9.563 -0.253) 13.526 9.793 ( -0.277 0.277 0.018) 0.392 11.450 ( 0.017 -0.017 0.012) 0.027 11.718 ( 0.792 -0.792 6.151) 6.252 12.857 ( -2.657 2.657 -5.653) 6.788 13.374 ( -2.401 2.401 -0.188) 3.401 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.992 -9.992 0.000) 14.131 1.123 ( 9.268 -9.268 0.000) 13.107 1.714 ( 9.918 -9.918 0.000) 14.026 1.755 ( -3.017 3.017 0.000) 4.267 1.835 ( -2.168 2.168 0.000) 3.066 1.913 ( 0.520 -0.520 0.000) 0.735 2.151 ( -0.867 0.867 0.000) 1.226 2.381 ( 1.609 -1.609 0.000) 2.275 2.448 ( 6.985 -6.985 0.000) 9.878 2.529 ( 0.814 -0.814 0.000) 1.152 2.578 ( 8.978 -8.978 0.000) 12.697 2.683 ( 6.781 -6.781 0.000) 9.590 3.323 ( -1.697 1.697 0.000) 2.400 3.593 ( 2.882 -2.882 0.000) 4.076 3.796 ( 4.310 -4.310 0.000) 6.096 4.372 ( -0.141 0.141 0.000) 0.199 4.423 ( 0.407 -0.407 0.000) 0.575 4.836 ( -2.512 2.512 0.000) 3.552 5.067 ( -2.327 2.327 0.000) 3.291 5.251 ( -0.762 0.762 0.000) 1.078 5.432 ( -3.260 3.260 0.000) 4.611 5.644 ( -0.670 0.670 0.000) 0.948 6.233 ( 9.447 -9.447 0.000) 13.361 6.891 ( -2.008 2.008 0.000) 2.840 9.580 ( 7.537 -7.537 0.000) 10.659 9.741 ( 4.678 -4.678 0.000) 6.616 11.483 ( -2.779 2.779 0.000) 3.930 11.738 ( 0.536 -0.536 0.000) 0.758 12.863 ( -0.928 0.928 0.000) 1.312 13.426 ( -2.181 2.181 0.000) 3.084 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -0.000 13.713) 13.713 1.101 ( 0.000 -0.000 13.713) 13.713 1.724 ( -0.000 0.000 -4.747) 4.747 1.816 ( -0.000 0.000 -3.559) 3.559 1.816 ( -0.000 0.000 -3.559) 3.559 1.845 ( 0.000 -0.000 16.367) 16.367 2.151 ( -0.000 0.000 -1.395) 1.395 2.151 ( -0.000 0.000 -1.395) 1.395 2.184 ( 0.000 -0.000 2.560) 2.560 2.630 ( -0.000 0.000 -4.947) 4.947 2.861 ( 0.000 -0.000 16.250) 16.250 2.861 ( 0.000 -0.000 16.250) 16.250 3.593 ( 0.000 -0.000 3.486) 3.486 3.593 ( 0.000 -0.000 3.486) 3.486 3.684 ( 0.000 -0.000 4.827) 4.827 4.377 ( 0.000 -0.000 0.164) 0.164 4.377 ( 0.000 -0.000 0.164) 0.164 4.779 ( -0.000 0.000 -7.842) 7.842 4.779 ( -0.000 0.000 -7.842) 7.842 5.009 ( -0.000 0.000 -6.836) 6.836 5.796 ( 0.000 -0.000 13.102) 13.102 5.984 ( 0.000 -0.000 1.802) 1.802 5.984 ( 0.000 -0.000 1.802) 1.802 7.059 ( 0.000 -0.000 4.705) 4.705 9.246 ( -0.000 0.000 -0.356) 0.356 10.364 ( 0.000 -0.000 26.129) 26.129 11.723 ( -0.000 0.000 -0.081) 0.081 11.723 ( -0.000 0.000 -0.081) 0.081 12.447 ( -0.000 0.000 -12.414) 12.414 13.397 ( -0.000 0.000 -3.724) 3.724 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -2.019 2.019 11.645) 11.990 1.277 ( -2.576 2.576 11.623) 12.181 1.670 ( 0.271 -0.271 -4.077) 4.095 1.769 ( 0.381 -0.381 -4.090) 4.126 1.786 ( -1.086 1.086 -3.867) 4.161 1.992 ( 0.945 -0.945 9.250) 9.346 2.148 ( -1.393 1.393 -1.377) 2.403 2.175 ( -3.320 3.320 0.625) 4.736 2.259 ( -4.044 4.044 1.886) 6.022 2.527 ( 2.283 -2.283 -7.803) 8.444 3.018 ( 1.184 -1.184 12.610) 12.720 3.029 ( 0.176 -0.176 13.078) 13.080 3.547 ( 5.170 -5.170 4.561) 8.618 3.639 ( -0.583 0.583 3.569) 3.663 3.791 ( -2.599 2.599 3.078) 4.794 4.392 ( -1.003 1.003 0.947) 1.706 4.400 ( -1.743 1.743 0.750) 2.577 4.696 ( -0.476 0.476 -7.405) 7.436 4.707 ( -1.462 1.462 -7.615) 7.891 4.985 ( -3.043 3.043 -4.578) 6.283 5.753 ( 9.500 -9.500 6.088) 14.750 5.976 ( 2.208 -2.208 1.172) 3.336 6.159 ( -7.738 7.738 6.303) 12.628 7.080 ( 2.827 -2.827 4.348) 5.907 9.290 ( -4.178 4.178 -0.299) 5.916 10.574 ( 6.977 -6.977 23.149) 25.164 11.683 ( 2.756 -2.756 1.714) 4.258 11.702 ( 1.856 -1.856 -0.057) 2.625 12.402 ( -8.223 8.223 -13.485) 17.807 13.352 ( 0.197 -0.197 -3.701) 3.712 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -1.888 1.888 8.500) 8.910 1.447 ( -1.952 1.952 8.505) 8.941 1.624 ( 0.395 -0.395 -2.972) 3.024 1.712 ( 0.490 -0.490 -4.076) 4.135 1.782 ( -2.543 2.543 -3.642) 5.118 2.018 ( 2.018 -2.018 3.610) 4.602 2.186 ( -3.229 3.229 -1.176) 4.715 2.279 ( -3.555 3.555 -2.053) 5.430 2.390 ( 1.556 -1.556 -4.314) 4.843 2.391 ( -6.140 6.140 1.039) 8.745 3.051 ( 4.827 -4.827 4.864) 8.382 3.119 ( 2.424 -2.424 7.411) 8.165 3.518 ( 3.573 -3.573 8.035) 9.492 3.703 ( -1.157 1.157 4.712) 4.988 3.825 ( 1.072 -1.072 0.094) 1.519 4.431 ( -0.966 0.966 0.370) 1.415 4.451 ( -1.767 1.767 -1.065) 2.716 4.665 ( -3.240 3.240 -3.452) 5.737 4.687 ( -3.866 3.866 -5.665) 7.873 5.023 ( -3.954 3.954 -3.173) 6.430 5.587 ( 9.475 -9.475 3.035) 13.738 5.916 ( 3.874 -3.874 0.569) 5.509 6.394 ( -6.799 6.799 6.134) 11.406 7.026 ( 5.555 -5.555 2.617) 8.280 9.416 ( -7.036 7.036 -0.197) 9.953 10.542 ( 13.235 -13.235 12.364) 22.433 11.642 ( 3.309 -3.309 -0.019) 4.680 11.695 ( 1.014 -1.014 7.625) 7.759 12.475 ( -10.766 10.766 -12.571) 19.744 13.312 ( 0.033 -0.033 -2.730) 2.731 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 1.713 -1.713 3.117) 3.947 1.509 ( 2.571 -2.571 1.853) 4.081 1.604 ( -0.932 0.932 -0.086) 1.321 1.681 ( -1.411 1.411 -1.519) 2.508 1.822 ( -3.278 3.278 -1.489) 4.869 2.009 ( 1.992 -1.992 3.224) 4.281 2.196 ( 1.398 -1.398 -7.696) 7.946 2.262 ( -4.223 4.223 -0.547) 5.998 2.447 ( -3.546 3.546 1.526) 5.242 2.544 ( -6.670 6.670 0.304) 9.438 2.938 ( 7.074 -7.074 0.367) 10.011 3.084 ( 5.261 -5.261 2.310) 7.790 3.523 ( 4.336 -4.336 5.938) 8.536 3.774 ( 2.433 -2.433 -0.492) 3.475 3.793 ( -1.797 1.797 4.691) 5.335 4.419 ( 0.551 -0.551 -2.625) 2.738 4.439 ( -0.089 0.089 -2.969) 2.972 4.756 ( -4.912 4.912 -1.437) 7.093 4.764 ( -5.870 5.870 0.526) 8.318 5.081 ( -3.484 3.484 -1.324) 5.102 5.420 ( 6.896 -6.896 0.773) 9.783 5.824 ( 4.557 -4.557 0.115) 6.445 6.591 ( -5.329 5.329 4.854) 8.964 6.892 ( 7.614 -7.614 -0.198) 10.770 9.582 ( -7.563 7.563 -0.078) 10.696 10.311 ( 14.278 -14.278 3.584) 20.508 11.560 ( 3.835 -3.835 0.005) 5.423 11.764 ( 1.131 -1.131 7.122) 7.299 12.591 ( -9.650 9.650 -7.747) 15.692 13.297 ( -0.777 0.777 -1.143) 1.585 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 5.956 -5.956 0.000) 8.423 1.439 ( 4.947 -4.947 0.000) 6.996 1.639 ( -1.938 1.938 0.000) 2.741 1.727 ( -2.531 2.531 0.000) 3.579 1.866 ( -0.931 0.931 0.000) 1.316 1.989 ( 1.799 -1.799 0.000) 2.544 2.130 ( 0.193 -0.193 0.000) 0.273 2.346 ( -3.234 3.234 0.000) 4.574 2.519 ( -1.998 1.998 0.000) 2.826 2.684 ( -5.425 5.425 0.000) 7.672 2.773 ( 7.491 -7.491 0.000) 10.594 2.953 ( 7.314 -7.314 0.000) 10.343 3.437 ( 5.666 -5.666 0.000) 8.013 3.720 ( 2.582 -2.582 0.000) 3.651 3.860 ( -1.146 1.146 0.000) 1.620 4.382 ( 0.662 -0.662 0.000) 0.937 4.422 ( -0.193 0.193 0.000) 0.274 4.819 ( -0.891 0.891 0.000) 1.260 4.897 ( -5.300 5.300 0.000) 7.495 5.153 ( -3.281 3.281 0.000) 4.640 5.326 ( 1.140 -1.140 0.000) 1.612 5.727 ( 3.936 -3.936 0.000) 5.567 6.683 ( 9.929 -9.929 0.000) 14.042 6.742 ( -4.809 4.809 0.000) 6.800 9.729 ( -5.162 5.162 0.000) 7.301 10.025 ( 12.507 -12.507 0.000) 17.688 11.484 ( 2.761 -2.761 0.000) 3.904 11.779 ( 1.233 -1.233 0.000) 1.744 12.726 ( -6.174 6.174 0.000) 8.731 13.322 ( -1.908 1.908 0.000) 2.698 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -0.000 10.768) 10.768 1.374 ( 0.000 -0.000 10.768) 10.768 1.633 ( -0.000 0.000 -3.153) 3.153 1.721 ( -0.000 0.000 -5.156) 5.156 1.721 ( -0.000 0.000 -5.156) 5.156 2.120 ( 0.000 -0.000 8.350) 8.350 2.120 ( -0.000 0.000 -1.194) 1.194 2.120 ( -0.000 0.000 -1.194) 1.194 2.231 ( 0.000 -0.000 1.549) 1.549 2.460 ( -0.000 0.000 -8.394) 8.394 3.165 ( 0.000 -0.000 10.093) 10.093 3.165 ( 0.000 -0.000 10.093) 10.093 3.670 ( 0.000 -0.000 3.218) 3.218 3.670 ( 0.000 -0.000 3.218) 3.218 3.773 ( 0.000 -0.000 2.905) 2.905 4.394 ( 0.000 -0.000 1.568) 1.568 4.394 ( 0.000 -0.000 1.568) 1.568 4.605 ( -0.000 0.000 -7.442) 7.442 4.605 ( -0.000 0.000 -7.442) 7.442 4.918 ( -0.000 0.000 -1.851) 1.851 6.011 ( 0.000 -0.000 0.701) 0.701 6.011 ( 0.000 -0.000 0.701) 0.701 6.036 ( 0.000 -0.000 7.843) 7.843 7.161 ( 0.000 -0.000 3.846) 3.846 9.240 ( -0.000 0.000 -0.220) 0.220 10.941 ( 0.000 -0.000 24.399) 24.399 11.722 ( -0.000 0.000 -0.048) 0.048 11.722 ( -0.000 0.000 -0.048) 0.048 12.129 ( -0.000 0.000 -15.714) 15.714 13.316 ( -0.000 0.000 -3.104) 3.104 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.877 0.877 8.667) 8.755 1.505 ( -1.445 1.445 8.726) 8.962 1.604 ( 0.136 -0.136 -1.643) 1.654 1.659 ( -0.156 0.156 -5.911) 5.916 1.676 ( -1.801 1.801 -5.968) 6.489 2.095 ( 1.288 -1.288 1.681) 2.479 2.123 ( -1.375 1.375 -0.685) 2.061 2.207 ( -1.207 1.207 0.223) 1.722 2.289 ( -3.772 3.772 0.718) 5.383 2.369 ( 0.635 -0.635 -3.825) 3.929 3.205 ( 3.949 -3.949 4.014) 6.878 3.234 ( 1.552 -1.552 4.735) 5.219 3.666 ( 2.429 -2.429 4.965) 6.037 3.715 ( -1.234 1.234 2.492) 3.042 3.817 ( -0.840 0.840 -0.727) 1.393 4.428 ( -0.665 0.665 1.714) 1.955 4.433 ( -0.772 0.772 2.941) 3.138 4.545 ( -2.095 2.095 -6.360) 7.016 4.552 ( -2.394 2.394 -4.785) 5.862 4.932 ( -2.310 2.310 -0.821) 3.368 5.834 ( 9.974 -9.974 1.570) 14.193 5.991 ( 2.266 -2.266 0.295) 3.219 6.269 ( -8.485 8.485 2.871) 12.338 7.157 ( 3.359 -3.359 2.040) 5.170 9.286 ( -4.187 4.187 -0.113) 5.922 10.988 ( 14.182 -14.182 11.361) 23.050 11.701 ( 1.840 -1.840 -0.020) 2.603 11.778 ( -1.816 1.816 7.776) 8.190 12.076 ( -10.291 10.291 -14.711) 20.694 13.287 ( 0.038 -0.038 -1.701) 1.701 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.994 -0.994 0.000) 1.405 1.568 ( 1.201 -1.201 0.000) 1.698 1.592 ( -0.153 0.153 0.000) 0.216 1.626 ( -1.804 1.804 0.000) 2.551 1.713 ( -4.817 4.817 0.000) 6.812 2.082 ( 1.772 -1.772 0.000) 2.506 2.171 ( -3.276 3.276 0.000) 4.632 2.175 ( 1.485 -1.485 0.000) 2.100 2.384 ( -2.609 2.609 0.000) 3.690 2.403 ( -5.937 5.937 0.000) 8.396 3.099 ( 6.708 -6.708 0.000) 9.486 3.200 ( 3.659 -3.659 0.000) 5.175 3.648 ( 3.109 -3.109 0.000) 4.397 3.771 ( -2.178 2.178 0.000) 3.080 3.801 ( 0.859 -0.859 0.000) 1.215 4.430 ( 0.524 -0.524 0.000) 0.741 4.433 ( 1.502 -1.502 0.000) 2.125 4.613 ( -6.226 6.226 0.000) 8.805 4.631 ( -5.822 5.822 0.000) 8.233 4.993 ( -3.453 3.453 0.000) 4.883 5.620 ( 9.780 -9.780 0.000) 13.831 5.922 ( 3.956 -3.956 0.000) 5.595 6.465 ( -7.541 7.541 0.000) 10.665 7.059 ( 6.376 -6.376 0.000) 9.018 9.414 ( -7.053 7.053 0.000) 9.974 10.682 ( 16.529 -16.529 0.000) 23.375 11.642 ( 3.296 -3.296 0.000) 4.661 11.837 ( 1.210 -1.210 0.000) 1.712 12.277 ( -13.551 13.551 0.000) 19.163 13.280 ( -0.221 0.221 0.000) 0.312 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 -0.000 0.000) 0.000 1.576 ( 0.000 -0.000 0.000) 0.000 1.583 ( -0.000 0.000 -0.000) 0.000 1.583 ( -0.000 0.000 -0.000) 0.000 1.596 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 -0.000 0.000) 0.000 2.216 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.348 ( -0.000 0.000 -0.000) 0.000 3.280 ( 0.000 -0.000 0.000) 0.000 3.280 ( 0.000 -0.000 0.000) 0.000 3.713 ( 0.000 -0.000 0.000) 0.000 3.713 ( 0.000 -0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 4.447 ( -0.000 0.000 -0.000) 0.000 4.447 ( -0.000 0.000 -0.000) 0.000 4.479 ( 0.000 -0.000 0.000) 0.000 4.479 ( 0.000 -0.000 0.000) 0.000 4.901 ( 0.000 -0.000 0.000) 0.000 6.019 ( 0.000 -0.000 0.000) 0.000 6.019 ( 0.000 -0.000 0.000) 0.000 6.126 ( 0.000 -0.000 0.000) 0.000 7.208 ( 0.000 -0.000 0.000) 0.000 9.237 ( 0.000 -0.000 0.000) 0.000 11.303 ( 0.000 -0.000 0.000) 0.000 11.721 ( 0.000 -0.000 0.000) 0.000 11.721 ( 0.000 -0.000 0.000) 0.000 11.868 ( 0.000 -0.000 0.000) 0.000 13.278 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 7.056 13.915) 15.601 0.907 ( 0.000 9.764 12.794) 16.094 1.489 ( 0.000 8.560 20.169) 21.910 1.809 ( -0.000 -1.747 -4.000) 4.365 1.871 ( -0.000 -1.056 -2.341) 2.568 1.897 ( -0.000 0.940 -1.689) 1.933 2.166 ( -0.000 -0.247 -1.001) 1.031 2.231 ( 0.000 8.391 2.238) 8.684 2.263 ( 0.000 6.757 -1.388) 6.898 2.499 ( 0.000 1.199 15.869) 15.915 2.525 ( 0.000 2.304 10.385) 10.638 2.598 ( 0.000 -1.705 7.651) 7.839 3.410 ( -0.000 -5.431 0.586) 5.463 3.539 ( 0.000 1.785 3.053) 3.536 3.680 ( 0.000 5.771 5.454) 7.941 4.377 ( -0.000 -0.210 -0.283) 0.352 4.403 ( 0.000 1.409 0.132) 1.416 4.902 ( -0.000 -3.032 -5.725) 6.478 4.999 ( -0.000 4.391 -7.593) 8.772 5.327 ( -0.000 7.702 -12.038) 14.291 5.386 ( 0.000 -7.456 10.299) 12.715 5.815 ( -0.000 -9.226 4.533) 10.280 6.035 ( 0.000 7.796 5.983) 9.827 6.946 ( -0.000 -2.333 1.343) 2.692 9.351 ( 0.000 8.513 -0.372) 8.521 9.771 ( 0.000 -3.269 19.845) 20.112 11.602 ( -0.000 -7.453 -0.861) 7.503 11.729 ( 0.000 0.311 0.081) 0.321 12.796 ( 0.000 6.517 -6.396) 9.131 13.458 ( -0.000 -0.772 -2.278) 2.405 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -3.732 6.876 11.345) 13.781 1.149 ( -1.997 7.731 10.407) 13.117 1.745 ( -0.355 -1.752 -3.598) 4.018 1.761 ( -1.840 5.005 10.345) 11.638 1.823 ( 0.838 -1.533 -2.716) 3.229 1.895 ( 0.668 1.712 -0.067) 1.839 2.172 ( -4.233 -0.444 -1.070) 4.389 2.328 ( 0.009 7.047 -0.715) 7.083 2.382 ( -3.092 10.684 1.862) 11.277 2.540 ( 1.629 -2.516 0.310) 3.013 2.701 ( -1.170 1.181 15.356) 15.445 2.742 ( -0.106 1.699 11.063) 11.194 3.344 ( 2.133 -4.566 1.104) 5.160 3.598 ( -0.084 1.972 2.758) 3.391 3.775 ( 3.137 3.376 4.088) 6.161 4.398 ( -4.000 0.663 0.095) 4.055 4.433 ( -2.340 1.324 0.714) 2.782 4.827 ( -1.109 -1.416 -4.220) 4.587 4.945 ( 1.906 4.295 -8.479) 9.694 5.278 ( 1.907 2.013 -5.738) 6.373 5.390 ( -1.303 -4.061 1.953) 4.690 5.777 ( -2.089 -9.312 4.544) 10.570 6.198 ( 3.649 9.911 9.057) 13.913 6.921 ( 0.505 -3.942 0.936) 4.083 9.476 ( -2.669 11.464 -0.488) 11.780 9.926 ( 1.480 -6.326 18.130) 19.259 11.518 ( 0.095 -5.862 0.101) 5.863 11.702 ( 5.612 0.541 0.244) 5.644 12.824 ( -5.444 5.469 -6.562) 10.130 13.416 ( 0.120 -1.283 -2.987) 3.253 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -3.175 5.073 7.946) 9.947 1.342 ( -1.654 4.741 7.412) 8.953 1.685 ( -0.348 -1.783 -3.836) 4.245 1.759 ( 1.411 -1.741 -2.737) 3.537 1.857 ( -0.478 1.299 0.774) 1.586 1.927 ( 1.285 1.024 2.692) 3.154 2.235 ( -7.804 0.760 -0.135) 7.842 2.390 ( -0.513 1.716 0.493) 1.858 2.485 ( 1.348 1.366 -4.347) 4.752 2.563 ( -3.963 11.097 1.072) 11.832 2.808 ( 0.147 -4.520 3.655) 5.815 2.879 ( 0.747 0.353 12.518) 12.545 3.308 ( 4.461 -0.772 4.567) 6.431 3.642 ( 1.274 1.993 2.965) 3.794 3.768 ( 5.907 -0.753 1.873) 6.242 4.464 ( -5.335 1.272 -0.965) 5.569 4.504 ( -5.969 0.536 0.917) 6.063 4.802 ( -0.470 1.848 -2.746) 3.343 4.878 ( 0.982 2.736 -6.391) 7.021 5.187 ( 5.600 -4.776 0.725) 7.396 5.394 ( -4.680 1.726 -5.060) 7.105 5.748 ( -0.736 -6.366 3.352) 7.232 6.360 ( 6.060 7.782 10.842) 14.657 6.871 ( 0.452 -4.143 -0.390) 4.186 9.634 ( -3.310 11.001 -1.112) 11.542 9.989 ( 3.542 -8.142 12.818) 15.593 11.486 ( 0.034 -2.919 3.244) 4.364 11.632 ( 8.218 0.502 0.590) 8.255 12.877 ( -8.192 3.308 -7.085) 11.325 13.367 ( -0.214 -1.241 -2.851) 3.116 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.133 0.000 2.133) 3.016 1.426 ( 2.380 -0.000 2.380) 3.366 1.646 ( -1.994 0.000 -1.994) 2.820 1.717 ( -0.534 -0.000 -0.534) 0.756 1.872 ( -0.144 0.000 -0.144) 0.204 1.933 ( 1.469 0.000 1.469) 2.077 2.323 ( -3.792 -0.000 -3.792) 5.362 2.358 ( -2.298 0.000 -2.298) 3.249 2.474 ( -1.033 0.000 -1.033) 1.461 2.726 ( -0.850 0.000 -0.850) 1.202 2.727 ( -1.066 -0.000 -1.066) 1.507 2.952 ( 6.607 0.000 6.607) 9.343 3.310 ( 6.174 0.000 6.174) 8.732 3.692 ( 3.125 0.000 3.125) 4.419 3.704 ( 3.195 -0.000 3.195) 4.518 4.500 ( -4.088 0.000 -4.088) 5.782 4.554 ( -2.684 0.000 -2.684) 3.796 4.794 ( -2.787 0.000 -2.787) 3.941 4.866 ( -0.814 -0.000 -0.814) 1.151 5.116 ( 4.260 0.000 4.260) 6.024 5.405 ( -5.851 0.000 -5.851) 8.275 5.734 ( 1.554 0.000 1.554) 2.197 6.440 ( 9.652 0.000 9.652) 13.650 6.836 ( -0.860 0.000 -0.860) 1.217 9.722 ( -2.533 0.000 -2.533) 3.582 9.982 ( 7.321 -0.000 7.321) 10.353 11.504 ( 2.730 -0.000 2.730) 3.861 11.575 ( 4.666 0.000 4.666) 6.598 12.905 ( -8.238 -0.000 -8.238) 11.650 13.343 ( -1.470 0.000 -1.470) 2.079 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 4.231 12.512) 13.208 1.184 ( 0.000 6.139 11.822) 13.321 1.713 ( -0.000 -1.020 -4.389) 4.506 1.808 ( -0.000 -0.825 -3.368) 3.468 1.817 ( 0.000 0.757 1.955) 2.096 1.889 ( 0.000 2.887 7.791) 8.309 2.139 ( -0.000 -0.535 -1.370) 1.471 2.239 ( 0.000 7.258 -0.350) 7.266 2.281 ( 0.000 7.959 2.107) 8.233 2.572 ( -0.000 -4.230 -4.186) 5.951 2.866 ( 0.000 0.466 16.067) 16.074 2.867 ( 0.000 -0.341 12.643) 12.648 3.451 ( -0.000 -7.187 3.443) 7.969 3.613 ( 0.000 1.710 3.487) 3.884 3.789 ( 0.000 4.852 3.930) 6.244 4.375 ( 0.000 -0.088 0.240) 0.256 4.410 ( 0.000 1.986 0.736) 2.118 4.774 ( -0.000 -0.048 -5.804) 5.804 4.815 ( -0.000 3.035 -8.669) 9.185 5.093 ( -0.000 6.930 -7.986) 10.574 5.598 ( -0.000 -11.733 7.945) 14.170 5.897 ( -0.000 -7.105 2.682) 7.595 6.179 ( 0.000 11.542 6.770) 13.381 7.005 ( -0.000 -4.621 3.713) 5.928 9.342 ( 0.000 8.381 -0.406) 8.391 10.256 ( 0.000 -8.880 22.443) 24.136 11.604 ( -0.000 -7.253 1.264) 7.363 11.731 ( 0.000 0.658 0.095) 0.665 12.601 ( -0.000 9.771 -10.989) 14.705 13.390 ( -0.000 -0.677 -3.636) 3.698 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -1.929 3.949 9.704) 10.653 1.370 ( -0.869 4.525 9.274) 10.355 1.657 ( 0.012 -0.958 -3.622) 3.746 1.753 ( 0.742 -1.081 -3.538) 3.773 1.822 ( -1.002 1.921 -2.477) 3.290 1.978 ( 1.556 -0.168 4.789) 5.038 2.150 ( -5.140 0.119 -0.825) 5.207 2.339 ( -0.447 8.305 1.457) 8.444 2.419 ( -2.647 9.857 1.287) 10.287 2.447 ( 1.239 -3.939 -7.739) 8.772 2.929 ( 0.232 -7.093 5.431) 8.937 3.032 ( 1.248 0.257 12.843) 12.906 3.435 ( 2.667 -2.836 7.023) 8.030 3.670 ( 0.597 1.986 3.756) 4.290 3.838 ( 2.849 0.924 1.260) 3.249 4.402 ( -3.287 0.298 0.364) 3.320 4.456 ( -2.340 1.674 1.439) 3.216 4.728 ( 0.120 2.347 -5.833) 6.289 4.762 ( -1.958 3.214 -6.935) 7.891 5.112 ( -1.223 7.621 -5.323) 9.376 5.503 ( 4.344 -11.677 4.543) 13.261 5.849 ( -0.675 -7.285 2.017) 7.589 6.390 ( 0.371 11.366 7.650) 13.705 6.965 ( 1.920 -7.012 2.668) 7.744 9.464 ( -2.917 10.765 -0.502) 11.164 10.319 ( 4.237 -13.816 15.564) 21.238 11.577 ( 0.093 -3.898 5.463) 6.711 11.709 ( 5.479 0.947 0.463) 5.580 12.619 ( -6.822 8.415 -11.530) 15.821 13.342 ( -0.086 -0.799 -3.327) 3.423 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.306 1.415 5.401) 5.591 1.486 ( 1.600 0.871 5.029) 5.348 1.613 ( -0.243 -0.419 -2.163) 2.216 1.701 ( -0.073 -0.342 -2.352) 2.378 1.837 ( -2.352 1.723 -2.055) 3.567 1.982 ( 2.223 -1.048 2.561) 3.549 2.223 ( -6.653 0.990 -1.581) 6.910 2.302 ( 0.511 -1.704 -7.969) 8.165 2.440 ( -1.313 4.029 1.560) 4.516 2.581 ( -3.359 10.642 0.554) 11.173 2.841 ( 0.515 -11.872 0.126) 11.883 3.104 ( 6.485 -0.036 6.817) 9.409 3.461 ( 5.029 -1.301 7.800) 9.371 3.740 ( -0.250 2.063 5.409) 5.794 3.789 ( 4.406 -2.065 -0.115) 4.867 4.430 ( -2.137 -0.206 -1.771) 2.783 4.498 ( -0.404 1.438 -2.069) 2.552 4.710 ( -5.375 0.711 -3.039) 6.215 4.789 ( -4.218 3.723 -3.274) 6.509 5.157 ( 1.347 6.846 -1.104) 7.064 5.378 ( 2.649 -8.062 1.114) 8.559 5.794 ( 1.198 -4.793 0.943) 5.029 6.577 ( 2.043 7.959 7.904) 11.401 6.869 ( 2.983 -7.253 -0.103) 7.844 9.612 ( -4.122 8.433 -0.744) 9.416 10.223 ( 8.107 -11.883 7.370) 16.163 11.593 ( 5.332 -0.994 3.312) 6.355 11.681 ( 2.998 -0.324 5.938) 6.660 12.667 ( -10.051 5.016 -10.658) 15.485 13.310 ( -0.881 -0.118 -2.014) 2.201 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 6.477 -4.197 -0.592) 7.741 1.455 ( 6.068 -3.061 0.447) 6.811 1.630 ( -2.555 1.310 0.187) 2.877 1.720 ( -2.652 1.818 0.406) 3.241 1.855 ( -2.042 -0.467 -0.811) 2.246 1.980 ( 2.038 -0.477 2.482) 3.247 2.164 ( -0.051 -1.116 -6.416) 6.512 2.344 ( -4.814 3.676 -0.166) 6.060 2.483 ( -2.610 -2.061 0.661) 3.391 2.683 ( 1.036 -13.034 -1.156) 13.126 2.730 ( -1.813 9.567 0.085) 9.738 3.040 ( 12.064 -0.564 1.654) 12.190 3.438 ( 7.015 -2.642 3.814) 8.411 3.720 ( 3.495 -2.404 0.696) 4.298 3.830 ( -0.676 1.360 4.961) 5.188 4.407 ( -0.011 -0.286 -3.432) 3.444 4.460 ( 1.610 0.995 -3.634) 4.097 4.782 ( -6.680 -1.653 1.043) 6.960 4.825 ( -6.020 -1.185 -2.207) 6.520 5.218 ( 2.773 5.025 4.337) 7.194 5.310 ( -1.667 -0.813 -3.381) 3.857 5.745 ( 3.223 0.069 -0.061) 3.224 6.625 ( 7.855 -7.888 5.962) 12.629 6.805 ( -0.224 5.265 -1.874) 5.593 9.682 ( -3.740 -3.911 -0.935) 5.491 10.094 ( 12.006 1.103 2.519) 12.317 11.527 ( 6.898 0.540 0.254) 6.924 11.736 ( 0.764 -1.328 6.371) 6.552 12.712 ( -9.857 0.648 -6.702) 11.937 13.319 ( -2.273 1.111 -0.595) 2.599 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 9.584 -6.332 -0.000) 11.487 1.322 ( 8.604 -5.760 -0.000) 10.354 1.681 ( -3.389 1.723 0.000) 3.802 1.777 ( -2.922 1.885 0.000) 3.477 1.849 ( 0.707 -1.740 0.000) 1.878 1.949 ( 3.688 -2.226 -0.000) 4.308 2.130 ( -1.022 0.235 0.000) 1.049 2.385 ( 0.269 -2.061 0.000) 2.079 2.505 ( -4.593 -0.519 0.000) 4.622 2.517 ( 1.554 -12.541 0.000) 12.637 2.810 ( 3.546 4.860 -0.000) 6.016 2.883 ( 15.048 -1.148 -0.000) 15.092 3.363 ( 5.426 -0.023 -0.000) 5.426 3.662 ( 3.277 -2.527 -0.000) 4.138 3.861 ( 1.360 -1.427 0.000) 1.971 4.375 ( 0.437 -0.071 -0.000) 0.443 4.432 ( 0.864 0.091 -0.000) 0.869 4.793 ( -1.860 -1.812 0.000) 2.597 4.894 ( -10.050 -3.347 0.000) 10.593 5.262 ( -7.325 -6.367 0.000) 9.705 5.337 ( 5.010 11.235 -0.000) 12.301 5.731 ( 4.459 5.557 -0.000) 7.125 6.440 ( 8.744 -11.563 0.000) 14.497 6.874 ( 0.586 6.508 -0.000) 6.534 9.596 ( -1.606 -13.264 0.000) 13.361 10.030 ( 15.423 9.706 -0.000) 18.223 11.487 ( 3.356 2.847 -0.000) 4.401 11.751 ( 0.580 -1.136 0.000) 1.275 12.759 ( -8.157 -3.244 0.000) 8.778 13.364 ( -3.164 1.661 0.000) 3.573 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 2.280 9.894) 10.153 1.425 ( 0.000 3.723 9.719) 10.408 1.628 ( -0.000 -0.425 -2.923) 2.954 1.719 ( -0.000 -0.247 -4.738) 4.745 1.749 ( -0.000 2.288 -4.691) 5.219 2.060 ( 0.000 -1.851 4.768) 5.115 2.109 ( -0.000 -0.514 -1.139) 1.250 2.250 ( 0.000 7.567 0.142) 7.568 2.319 ( 0.000 7.399 1.265) 7.507 2.416 ( -0.000 -3.453 -7.057) 7.857 3.080 ( -0.000 -7.782 5.918) 9.776 3.169 ( 0.000 0.274 10.088) 10.092 3.574 ( 0.000 -4.311 7.172) 8.368 3.691 ( 0.000 1.747 3.325) 3.756 3.837 ( 0.000 2.474 0.137) 2.478 4.395 ( 0.000 0.115 1.743) 1.747 4.442 ( 0.000 3.030 2.266) 3.783 4.623 ( -0.000 1.586 -8.212) 8.364 4.638 ( -0.000 2.894 -6.174) 6.818 4.983 ( 0.000 6.017 -2.304) 6.443 5.724 ( -0.000 -13.531 3.445) 13.963 5.936 ( -0.000 -6.097 0.957) 6.172 6.317 ( 0.000 13.015 4.983) 13.937 7.091 ( -0.000 -6.104 3.385) 6.980 9.335 ( 0.000 8.208 -0.245) 8.212 10.705 ( -0.000 -17.658 15.999) 23.828 11.682 ( 0.000 -2.185 6.503) 6.860 11.733 ( 0.000 0.954 0.066) 0.956 12.313 ( -0.000 11.880 -14.507) 18.751 13.312 ( -0.000 -0.360 -2.934) 2.956 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.143 1.383 6.869) 7.008 1.550 ( 1.115 1.786 6.163) 6.513 1.598 ( 0.219 -0.341 -1.402) 1.459 1.664 ( -0.240 0.189 -4.505) 4.516 1.742 ( -2.820 3.361 -4.054) 5.974 2.059 ( 2.552 -1.695 3.101) 4.359 2.139 ( -4.814 0.283 0.276) 4.830 2.232 ( 0.726 -0.935 -8.031) 8.118 2.397 ( -0.840 4.260 1.346) 4.546 2.440 ( -2.495 9.489 0.499) 9.824 2.994 ( 0.442 -12.717 1.075) 12.770 3.232 ( 4.556 0.240 4.601) 6.479 3.610 ( 2.877 -2.101 6.770) 7.650 3.754 ( -1.415 2.091 2.900) 3.845 3.824 ( 1.605 -0.457 -2.207) 2.767 4.423 ( 0.310 -0.131 1.903) 1.932 4.478 ( 3.034 1.839 -0.877) 3.655 4.597 ( -6.405 1.649 -2.694) 7.141 4.644 ( -4.290 4.905 -4.265) 7.788 5.052 ( -0.186 8.613 -0.823) 8.654 5.569 ( 4.934 -12.643 1.425) 13.646 5.874 ( 0.021 -6.575 0.437) 6.589 6.514 ( -1.446 12.051 3.013) 12.506 7.018 ( 3.072 -8.796 1.489) 9.435 9.456 ( -3.075 10.216 -0.190) 10.670 10.562 ( 6.427 -20.000 5.586) 21.737 11.695 ( 6.888 0.717 1.222) 7.032 11.778 ( -0.282 -1.036 7.513) 7.590 12.348 ( -9.238 10.654 -10.505) 17.585 13.285 ( -0.312 -0.188 -1.446) 1.491 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 4.255 -2.395 -0.000) 4.883 1.546 ( 4.626 -1.206 -0.000) 4.780 1.601 ( -1.360 0.582 0.000) 1.479 1.670 ( -2.528 1.964 0.000) 3.202 1.801 ( -4.366 2.339 0.000) 4.953 2.038 ( 2.492 -1.575 -0.000) 2.948 2.136 ( 0.294 -1.735 0.000) 1.759 2.236 ( -6.487 2.726 0.000) 7.036 2.462 ( -1.576 2.563 -0.000) 3.009 2.587 ( -3.170 10.391 -0.000) 10.863 2.840 ( 0.819 -13.792 0.000) 13.817 3.177 ( 9.402 -0.094 -0.000) 9.403 3.573 ( 5.763 -3.216 -0.000) 6.600 3.776 ( 2.379 -1.436 -0.000) 2.779 3.820 ( -2.262 2.067 0.000) 3.064 4.410 ( 2.107 -0.702 -0.000) 2.221 4.446 ( 2.502 1.623 -0.000) 2.982 4.700 ( -9.905 0.158 0.000) 9.907 4.731 ( -6.008 3.105 0.000) 6.763 5.152 ( 1.071 10.575 -0.000) 10.629 5.392 ( 4.277 -10.095 0.000) 10.964 5.802 ( 1.725 -4.632 0.000) 4.943 6.675 ( -1.298 10.529 -0.000) 10.609 6.864 ( 5.935 -10.653 0.000) 12.195 9.603 ( -4.426 7.462 -0.000) 8.676 10.305 ( 9.847 -13.169 0.000) 16.443 11.616 ( 8.737 0.351 -0.000) 8.744 11.802 ( 0.817 -1.812 0.000) 1.988 12.510 ( -11.949 6.038 0.000) 13.389 13.286 ( -1.193 0.427 0.000) 1.268 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.000 0.062 0.000) 0.062 1.593 ( 0.000 1.341 -0.000) 1.341 1.596 ( -0.000 -0.002 -0.000) 0.002 1.597 ( 0.000 1.118 0.000) 1.118 1.635 ( 0.000 4.375 -0.000) 4.375 2.095 ( -0.000 -0.471 0.000) 0.471 2.133 ( 0.000 1.051 0.000) 1.051 2.193 ( -0.000 -1.953 -0.000) 1.953 2.334 ( 0.000 7.170 0.000) 7.170 2.360 ( 0.000 2.272 0.000) 2.272 3.141 ( -0.000 -11.176 0.000) 11.176 3.284 ( 0.000 0.289 0.000) 0.289 3.693 ( -0.000 -1.665 0.000) 1.665 3.736 ( 0.000 1.858 0.000) 1.858 3.812 ( 0.000 0.254 0.000) 0.254 4.462 ( 0.000 1.321 -0.000) 1.321 4.476 ( -0.000 -0.236 0.000) 0.236 4.511 ( 0.000 5.231 -0.000) 5.231 4.521 ( 0.000 2.398 0.000) 2.398 4.962 ( 0.000 5.917 0.000) 5.917 5.761 ( -0.000 -13.709 0.000) 13.709 5.946 ( -0.000 -5.890 0.000) 5.890 6.377 ( 0.000 13.080 0.000) 13.080 7.132 ( -0.000 -6.561 0.000) 6.561 9.332 ( 0.000 8.146 0.000) 8.146 10.892 ( -0.000 -24.231 0.000) 24.231 11.733 ( 0.000 1.071 0.000) 1.071 11.852 ( -0.000 -1.372 -0.000) 1.372 12.048 ( 0.000 16.961 0.000) 16.961 13.277 ( -0.000 -0.138 0.000) 0.138 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -0.000 3.126 7.478) 8.105 1.503 ( 0.000 2.806 7.502) 8.010 1.615 ( -0.000 -0.647 -2.284) 2.374 1.705 ( 0.000 -1.081 -3.641) 3.799 1.802 ( 0.000 1.857 -3.834) 4.260 2.030 ( -0.000 -0.760 3.366) 3.451 2.109 ( -0.000 0.579 -0.798) 0.986 2.311 ( 0.000 -3.782 -9.037) 9.796 2.430 ( 0.000 5.319 1.067) 5.425 2.542 ( -0.000 12.211 0.760) 12.235 2.846 ( -0.000 -12.071 0.337) 12.076 3.175 ( -0.000 0.188 9.997) 9.999 3.530 ( -0.000 0.234 8.257) 8.260 3.736 ( 0.000 2.070 3.223) 3.831 3.855 ( 0.000 -0.728 -1.852) 1.990 4.399 ( 0.000 0.310 2.046) 2.069 4.476 ( 0.000 -0.338 3.045) 3.064 4.669 ( 0.000 2.213 -9.674) 9.924 4.720 ( 0.000 3.460 -4.815) 5.929 5.170 ( 0.000 9.858 -1.208) 9.932 5.424 ( 0.000 -13.229 2.651) 13.492 5.798 ( -0.000 -4.461 1.563) 4.727 6.603 ( -0.000 12.490 5.432) 13.620 6.907 ( -0.000 -9.851 1.860) 10.025 9.564 ( -0.000 10.213 -1.044) 10.266 10.316 ( -0.000 -13.646 9.130) 16.419 11.640 ( -0.000 -1.591 9.937) 10.063 11.762 ( 0.000 1.655 0.383) 1.699 12.519 ( 0.000 5.143 -12.456) 13.476 13.300 ( 0.000 -0.692 -2.301) 2.402 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 2.961 0.000 2.961) 4.187 1.567 ( 3.105 -0.000 3.105) 4.391 1.595 ( 0.033 0.000 0.033) 0.046 1.666 ( -1.877 0.000 -1.877) 2.654 1.787 ( -3.054 0.000 -3.054) 4.319 2.035 ( 3.073 0.000 3.073) 4.346 2.147 ( -2.785 0.000 -2.785) 3.939 2.202 ( -4.134 -0.000 -4.134) 5.846 2.468 ( 0.213 0.000 0.213) 0.301 2.696 ( -0.307 0.001 -0.307) 0.434 2.697 ( -0.340 -0.001 -0.340) 0.481 3.235 ( 4.656 0.000 4.656) 6.584 3.584 ( 4.833 0.000 4.833) 6.834 3.797 ( 0.404 0.000 0.404) 0.572 3.800 ( 0.529 -0.000 0.529) 0.748 4.422 ( 1.494 0.000 1.494) 2.113 4.503 ( 0.900 0.000 0.900) 1.272 4.610 ( -4.896 -0.000 -4.896) 6.923 4.714 ( -4.309 0.000 -4.309) 6.093 5.278 ( 2.284 -0.000 2.284) 3.230 5.304 ( -0.100 0.000 -0.100) 0.141 5.782 ( 0.461 0.000 0.461) 0.652 6.759 ( 3.952 0.000 3.952) 5.590 6.807 ( -0.311 -0.000 -0.311) 0.439 9.625 ( -1.323 0.000 -1.323) 1.872 10.278 ( 4.193 -0.000 4.193) 5.930 11.710 ( 5.653 0.000 5.653) 7.995 11.759 ( 2.599 0.000 2.599) 3.676 12.475 ( -8.855 -0.000 -8.855) 12.523 13.282 ( -0.905 0.000 -0.905) 1.281 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 0.039 0.000) 0.039 1.596 ( -0.000 -0.003 0.000) 0.003 1.622 ( 0.000 0.810 0.000) 0.810 1.622 ( 0.000 0.864 -0.000) 0.864 1.723 ( 0.000 2.637 -0.000) 2.637 2.099 ( 0.000 0.982 0.000) 0.982 2.118 ( -0.000 -1.379 0.000) 1.379 2.140 ( -0.000 -2.456 -0.000) 2.456 2.449 ( 0.000 3.612 0.000) 3.612 2.551 ( 0.000 11.959 0.000) 11.959 2.847 ( -0.000 -14.065 0.000) 14.065 3.290 ( 0.000 0.180 0.000) 0.180 3.653 ( -0.000 -1.367 0.000) 1.367 3.781 ( 0.000 1.819 0.000) 1.819 3.809 ( -0.000 -0.651 0.000) 0.651 4.471 ( -0.000 -0.147 -0.000) 0.147 4.502 ( 0.000 2.084 0.000) 2.084 4.539 ( -0.000 -0.811 0.000) 0.811 4.630 ( 0.000 3.891 0.000) 3.891 5.165 ( 0.000 11.703 0.000) 11.703 5.454 ( -0.000 -13.679 0.000) 13.679 5.813 ( -0.000 -4.327 0.000) 4.327 6.665 ( 0.000 12.710 0.000) 12.710 6.932 ( -0.000 -10.907 0.000) 10.907 9.552 ( 0.000 9.097 0.000) 9.097 10.417 ( -0.000 -15.115 0.000) 15.115 11.767 ( 0.000 1.863 0.000) 1.863 11.812 ( -0.000 -2.047 0.000) 2.047 12.322 ( 0.000 6.637 0.000) 6.637 13.272 ( -0.000 -0.176 0.000) 0.176 =================== 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 10.0 401.434 401.434 401.434 -0.000 -0.000 0.000 3/30000 20.0 40.866 40.866 40.866 -0.000 -0.000 0.000 3/30000 30.0 15.237 15.237 15.237 -0.000 -0.000 0.000 3/30000 40.0 8.507 8.507 8.507 -0.000 -0.000 0.000 3/30000 50.0 5.716 5.716 5.716 -0.000 -0.000 0.000 3/30000 60.0 4.269 4.269 4.269 -0.000 -0.000 0.000 3/30000 70.0 3.407 3.407 3.407 -0.000 -0.000 0.000 3/30000 80.0 2.842 2.842 2.842 -0.000 -0.000 0.000 3/30000 90.0 2.444 2.444 2.444 -0.000 -0.000 0.000 3/30000 100.0 2.149 2.149 2.149 -0.000 -0.000 0.000 3/30000 110.0 1.921 1.921 1.921 -0.000 -0.000 0.000 3/30000 120.0 1.739 1.739 1.739 -0.000 -0.000 0.000 3/30000 130.0 1.590 1.590 1.590 -0.000 -0.000 0.000 3/30000 140.0 1.466 1.466 1.466 -0.000 -0.000 0.000 3/30000 150.0 1.360 1.360 1.360 -0.000 -0.000 0.000 3/30000 160.0 1.270 1.270 1.270 -0.000 -0.000 0.000 3/30000 170.0 1.191 1.191 1.191 -0.000 -0.000 0.000 3/30000 180.0 1.122 1.122 1.122 -0.000 -0.000 0.000 3/30000 190.0 1.060 1.060 1.060 -0.000 -0.000 0.000 3/30000 200.0 1.005 1.005 1.005 -0.000 -0.000 0.000 3/30000 210.0 0.956 0.956 0.956 -0.000 -0.000 0.000 3/30000 220.0 0.911 0.911 0.911 -0.000 -0.000 0.000 3/30000 230.0 0.871 0.871 0.871 -0.000 -0.000 0.000 3/30000 240.0 0.834 0.834 0.834 -0.000 -0.000 0.000 3/30000 250.0 0.800 0.800 0.800 -0.000 -0.000 0.000 3/30000 260.0 0.769 0.769 0.769 -0.000 -0.000 0.000 3/30000 270.0 0.740 0.740 0.740 -0.000 -0.000 0.000 3/30000 280.0 0.713 0.713 0.713 -0.000 -0.000 0.000 3/30000 290.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/30000 300.0 0.665 0.665 0.665 -0.000 -0.000 0.000 3/30000 310.0 0.643 0.643 0.643 -0.000 -0.000 0.000 3/30000 320.0 0.623 0.623 0.623 -0.000 -0.000 0.000 3/30000 330.0 0.604 0.604 0.604 -0.000 -0.000 0.000 3/30000 340.0 0.586 0.586 0.586 -0.000 -0.000 0.000 3/30000 350.0 0.569 0.569 0.569 -0.000 -0.000 0.000 3/30000 360.0 0.553 0.553 0.553 -0.000 -0.000 0.000 3/30000 370.0 0.538 0.538 0.538 -0.000 -0.000 0.000 3/30000 380.0 0.524 0.524 0.524 -0.000 -0.000 0.000 3/30000 390.0 0.510 0.510 0.510 -0.000 -0.000 0.000 3/30000 400.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/30000 410.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/30000 420.0 0.474 0.474 0.474 -0.000 -0.000 0.000 3/30000 430.0 0.463 0.463 0.463 -0.000 -0.000 0.000 3/30000 440.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/30000 450.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/30000 460.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/30000 470.0 0.423 0.423 0.423 -0.000 -0.000 0.000 3/30000 480.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/30000 490.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/30000 500.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/30000 510.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/30000 520.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/30000 530.0 0.375 0.375 0.375 -0.000 -0.000 0.000 3/30000 540.0 0.368 0.368 0.368 -0.000 -0.000 0.000 3/30000 550.0 0.362 0.362 0.362 -0.000 -0.000 0.000 3/30000 560.0 0.355 0.355 0.355 -0.000 -0.000 0.000 3/30000 570.0 0.349 0.349 0.349 -0.000 -0.000 0.000 3/30000 580.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/30000 590.0 0.337 0.337 0.337 -0.000 -0.000 0.000 3/30000 600.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/30000 610.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/30000 620.0 0.321 0.321 0.321 -0.000 -0.000 0.000 3/30000 630.0 0.316 0.316 0.316 -0.000 -0.000 0.000 3/30000 640.0 0.311 0.311 0.311 -0.000 -0.000 0.000 3/30000 650.0 0.306 0.306 0.306 -0.000 -0.000 0.000 3/30000 660.0 0.301 0.301 0.301 -0.000 -0.000 0.000 3/30000 670.0 0.297 0.297 0.297 -0.000 -0.000 0.000 3/30000 680.0 0.292 0.292 0.292 -0.000 -0.000 0.000 3/30000 690.0 0.288 0.288 0.288 -0.000 -0.000 0.000 3/30000 700.0 0.284 0.284 0.284 -0.000 -0.000 0.000 3/30000 710.0 0.280 0.280 0.280 -0.000 -0.000 0.000 3/30000 720.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/30000 730.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/30000 740.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/30000 750.0 0.265 0.265 0.265 -0.000 -0.000 0.000 3/30000 760.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/30000 770.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/30000 780.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/30000 790.0 0.252 0.252 0.252 -0.000 -0.000 0.000 3/30000 800.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/30000 810.0 0.245 0.245 0.245 -0.000 -0.000 0.000 3/30000 820.0 0.242 0.242 0.242 -0.000 -0.000 0.000 3/30000 830.0 0.239 0.239 0.239 -0.000 -0.000 0.000 3/30000 840.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/30000 850.0 0.234 0.234 0.234 -0.000 -0.000 0.000 3/30000 860.0 0.231 0.231 0.231 -0.000 -0.000 0.000 3/30000 870.0 0.228 0.228 0.228 -0.000 -0.000 0.000 3/30000 880.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/30000 890.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/30000 900.0 0.221 0.221 0.221 -0.000 -0.000 0.000 3/30000 910.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/30000 920.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/30000 930.0 0.214 0.214 0.214 -0.000 -0.000 0.000 3/30000 940.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/30000 950.0 0.209 0.209 0.209 -0.000 -0.000 0.000 3/30000 960.0 0.207 0.207 0.207 -0.000 -0.000 0.000 3/30000 970.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/30000 980.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/30000 990.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/30000 1000.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:19:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|