----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:52:03]------------------------- 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 4.199470690000000 4.199470690000000 b 4.199470690000000 0.000000000000000 4.199470690000000 c 4.199470690000000 4.199470690000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 *4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 *5 F 0.22787508901017 0.77212491098983 0.77212491098983 18.998 6 F 0.22787508901017 0.22787508901017 0.77212491098983 18.998 7 F 0.77212491098983 0.77212491098983 0.22787508901017 18.998 8 F 0.22787508901017 0.77212491098983 0.22787508901017 18.998 9 F 0.77212491098982 0.22787508901018 0.77212491098982 18.998 10 F 0.77212491098982 0.22787508901018 0.22787508901018 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.398941380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398941380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398941380000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.77212491098983 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.72787508901017 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.77212491098983 18.998 > 7 20 F 0.50000000000000 0.72787508901017 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.27212491098982 0.00000000000000 18.998 > 9 22 F 0.22787508901018 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.77212491098983 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.22787508901018 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.27212491098982 18.998 > 7 26 F 0.50000000000000 0.22787508901018 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.77212491098983 0.50000000000000 18.998 > 9 28 F 0.22787508901018 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.27212491098982 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.22787508901018 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.27212491098982 18.998 > 7 32 F 0.00000000000000 0.72787508901017 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.27212491098982 0.50000000000000 18.998 > 9 34 F 0.72787508901017 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.27212491098982 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.72787508901017 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.77212491098983 18.998 > 7 38 F 0.00000000000000 0.22787508901018 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.77212491098983 0.00000000000000 18.998 > 9 40 F 0.72787508901017 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.398941380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398941380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398941380000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.77212491098983 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.72787508901017 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.77212491098983 18.998 > 7 20 F 0.50000000000000 0.72787508901017 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.27212491098982 0.00000000000000 18.998 > 9 22 F 0.22787508901018 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.77212491098983 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.22787508901018 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.27212491098982 18.998 > 7 26 F 0.50000000000000 0.22787508901018 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.77212491098983 0.50000000000000 18.998 > 9 28 F 0.22787508901018 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.27212491098982 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.22787508901018 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.27212491098982 18.998 > 7 32 F 0.00000000000000 0.72787508901017 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.27212491098982 0.50000000000000 18.998 > 9 34 F 0.72787508901017 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.27212491098982 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.72787508901017 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.77212491098983 18.998 > 7 38 F 0.00000000000000 0.22787508901018 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.77212491098983 0.00000000000000 18.998 > 9 40 F 0.72787508901017 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 -------------------------- Born effective charges -------------------------- 1 Na 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 2 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 3 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 4 Ga 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 5 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 6 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 7 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 8 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 9 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 10 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:52:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:05]------------------------- 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 4.199470690000000 4.199470690000000 b 4.199470690000000 0.000000000000000 4.199470690000000 c 4.199470690000000 4.199470690000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.22787508901017 0.77212491098983 0.77212491098983 18.998 6 F 0.22787508901017 0.22787508901017 0.77212491098983 18.998 7 F 0.77212491098983 0.77212491098983 0.22787508901017 18.998 8 F 0.22787508901017 0.77212491098983 0.22787508901017 18.998 9 F 0.77212491098982 0.22787508901018 0.77212491098982 18.998 10 F 0.77212491098982 0.22787508901018 0.22787508901018 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.398941380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398941380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398941380000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.77212491098983 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.72787508901017 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.77212491098983 18.998 > 19 20 F 0.50000000000000 0.72787508901017 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.27212491098982 0.00000000000000 18.998 > 21 22 F 0.22787508901018 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.77212491098983 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.22787508901018 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.27212491098982 18.998 > 19 26 F 0.50000000000000 0.22787508901018 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.77212491098983 0.50000000000000 18.998 > 21 28 F 0.22787508901018 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.27212491098982 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.22787508901018 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.27212491098982 18.998 > 19 32 F 0.00000000000000 0.72787508901017 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.27212491098982 0.50000000000000 18.998 > 21 34 F 0.72787508901017 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.27212491098982 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.72787508901017 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.77212491098983 18.998 > 19 38 F 0.00000000000000 0.22787508901018 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.77212491098983 0.00000000000000 18.998 > 21 40 F 0.72787508901017 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 -------------------------- Born effective charges -------------------------- 1 Na 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 2 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 3 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 4 Ga 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 5 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 6 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 7 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 8 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 9 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 10 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000058 (yyy) 0.00000058 (yyy) 0.00000058 (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 2026-01-09 04:52:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:07]------------------------- 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 4.199470690000000 4.199470690000000 b 4.199470690000000 0.000000000000000 4.199470690000000 c 4.199470690000000 4.199470690000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.22787508901017 0.77212491098983 0.77212491098983 18.998 6 F 0.22787508901017 0.22787508901017 0.77212491098983 18.998 7 F 0.77212491098983 0.77212491098983 0.22787508901017 18.998 8 F 0.22787508901017 0.77212491098983 0.22787508901017 18.998 9 F 0.77212491098982 0.22787508901018 0.77212491098982 18.998 10 F 0.77212491098982 0.22787508901018 0.22787508901018 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.398941380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398941380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398941380000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.77212491098983 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.72787508901017 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.77212491098983 18.998 > 19 20 F 0.50000000000000 0.72787508901017 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.27212491098982 0.00000000000000 18.998 > 21 22 F 0.22787508901018 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.77212491098983 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.22787508901018 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.27212491098982 18.998 > 19 26 F 0.50000000000000 0.22787508901018 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.77212491098983 0.50000000000000 18.998 > 21 28 F 0.22787508901018 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.27212491098982 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.22787508901018 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.27212491098982 18.998 > 19 32 F 0.00000000000000 0.72787508901017 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.27212491098982 0.50000000000000 18.998 > 21 34 F 0.72787508901017 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.27212491098982 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.72787508901017 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.77212491098983 18.998 > 19 38 F 0.00000000000000 0.22787508901018 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.77212491098983 0.00000000000000 18.998 > 21 40 F 0.72787508901017 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 0.0000000 0.0000000 0.0000000 3.0589194 -------------------------- Born effective charges -------------------------- 1 Na 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 0.0000000 0.0000000 0.0000000 1.2224073 2 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 3 Tl 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 0.0000000 0.0000000 0.0000000 1.8145425 4 Ga 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 0.0000000 0.0000000 0.0000000 2.9140491 5 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 6 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 7 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 8 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 9 F -1.3114966 0.0000000 0.0000000 0.0000000 -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 10 F -1.2597776 0.0000000 0.0000000 0.0000000 -1.3114966 0.0000000 0.0000000 0.0000000 -1.3114966 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000058 (yyy) 0.00000058 (yyy) 0.00000058 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.14 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 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 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 10.603 ( 0.000 0.000 0.000) 0.000 10.603 ( 0.000 0.000 0.000) 0.000 13.775 ( 0.000 0.000 0.000) 0.000 13.775 ( 0.000 0.000 0.000) 0.000 13.775 ( 0.000 0.000 0.000) 0.000 15.370 ( 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -10.242 10.242 10.242) 17.740 0.392 ( -10.242 10.242 10.242) 17.740 0.630 ( -16.647 16.647 16.647) 28.833 1.373 ( 0.607 -0.607 -0.607) 1.051 1.381 ( 0.290 -0.290 -0.290) 0.502 1.381 ( 0.290 -0.290 -0.290) 0.502 1.776 ( -2.194 2.194 2.194) 3.800 1.776 ( -2.194 2.194 2.194) 3.800 1.928 ( -4.428 4.428 4.428) 7.669 1.967 ( -5.728 5.728 5.728) 9.922 1.967 ( -5.728 5.728 5.728) 9.922 3.038 ( -1.353 1.353 1.353) 2.343 4.853 ( 0.688 -0.688 -0.688) 1.191 4.872 ( -0.349 0.349 0.349) 0.605 4.872 ( -0.349 0.349 0.349) 0.605 5.778 ( -1.437 1.437 1.437) 2.489 5.778 ( -1.437 1.437 1.437) 2.489 6.640 ( 2.679 -2.679 -2.679) 4.641 6.723 ( -1.968 1.968 1.968) 3.408 6.723 ( -1.968 1.968 1.968) 3.408 7.067 ( -5.838 5.838 5.838) 10.112 7.640 ( 2.584 -2.584 -2.584) 4.475 7.640 ( 2.584 -2.584 -2.584) 4.475 9.081 ( 0.079 -0.079 -0.079) 0.137 10.646 ( -2.290 2.290 2.290) 3.967 10.646 ( -2.290 2.290 2.290) 3.967 13.754 ( 1.133 -1.133 -1.133) 1.963 13.754 ( 1.133 -1.133 -1.133) 1.963 14.765 ( -0.031 0.031 0.031) 0.054 15.365 ( 0.271 -0.271 -0.271) 0.470 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -7.539 7.539 7.539) 13.059 0.712 ( -7.539 7.539 7.539) 13.059 1.149 ( -11.797 11.797 11.797) 20.433 1.350 ( 0.508 -0.508 -0.508) 0.880 1.361 ( 0.824 -0.824 -0.824) 1.428 1.361 ( 0.824 -0.824 -0.824) 1.428 1.926 ( -6.007 6.007 6.007) 10.404 1.926 ( -6.007 6.007 6.007) 10.404 2.136 ( -6.790 6.790 6.790) 11.761 2.211 ( -7.484 7.484 7.484) 12.963 2.211 ( -7.484 7.484 7.484) 12.963 3.133 ( -4.244 4.244 4.244) 7.351 4.818 ( 1.264 -1.264 -1.264) 2.189 4.887 ( -0.429 0.429 0.429) 0.743 4.887 ( -0.429 0.429 0.429) 0.743 5.838 ( -1.601 1.601 1.601) 2.772 5.838 ( -1.601 1.601 1.601) 2.772 6.498 ( 5.137 -5.137 -5.137) 8.897 6.816 ( -3.064 3.064 3.064) 5.307 6.816 ( -3.064 3.064 3.064) 5.307 7.359 ( -10.073 10.073 10.073) 17.446 7.524 ( 3.565 -3.565 -3.565) 6.174 7.524 ( 3.565 -3.565 -3.565) 6.174 9.068 ( 0.799 -0.799 -0.799) 1.385 10.755 ( -3.609 3.609 3.609) 6.250 10.755 ( -3.609 3.609 3.609) 6.250 13.698 ( 1.929 -1.929 -1.929) 3.341 13.698 ( 1.929 -1.929 -1.929) 3.341 14.768 ( -0.136 0.136 0.136) 0.235 15.350 ( 0.559 -0.559 -0.559) 0.967 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -5.023 5.023 5.023) 8.700 0.934 ( -5.023 5.023 5.023) 8.700 1.322 ( 1.320 -1.320 -1.320) 2.286 1.322 ( 1.320 -1.320 -1.320) 2.286 1.338 ( -0.375 0.375 0.375) 0.650 1.455 ( -4.909 4.909 4.909) 8.503 2.174 ( -7.329 7.329 7.329) 12.694 2.174 ( -7.329 7.329 7.329) 12.694 2.382 ( -6.540 6.540 6.540) 11.327 2.471 ( -6.675 6.675 6.675) 11.562 2.471 ( -6.675 6.675 6.675) 11.562 3.348 ( -7.539 7.539 7.539) 13.058 4.767 ( 1.502 -1.502 -1.502) 2.602 4.900 ( -0.249 0.249 0.249) 0.432 4.900 ( -0.249 0.249 0.249) 0.432 5.873 ( -0.230 0.230 0.230) 0.398 5.873 ( -0.230 0.230 0.230) 0.398 6.288 ( 6.327 -6.327 -6.327) 10.959 6.929 ( -3.100 3.100 3.100) 5.369 6.929 ( -3.100 3.100 3.100) 5.369 7.408 ( 2.664 -2.664 -2.664) 4.614 7.408 ( 2.664 -2.664 -2.664) 4.614 7.753 ( -11.529 11.529 11.529) 19.968 9.012 ( 2.453 -2.453 -2.453) 4.248 10.887 ( -3.557 3.557 3.557) 6.161 10.887 ( -3.557 3.557 3.557) 6.161 13.624 ( 2.067 -2.067 -2.067) 3.581 13.624 ( 2.067 -2.067 -2.067) 3.581 14.775 ( -0.258 0.258 0.258) 0.447 15.326 ( 0.723 -0.723 -0.723) 1.253 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -3.448 3.448 3.448) 5.972 1.083 ( -3.448 3.448 3.448) 5.972 1.266 ( 1.825 -1.825 -1.825) 3.161 1.266 ( 1.825 -1.825 -1.825) 3.161 1.368 ( -1.237 1.237 1.237) 2.142 1.537 ( -0.256 0.256 0.256) 0.443 2.407 ( -5.103 5.103 5.103) 8.838 2.407 ( -5.103 5.103 5.103) 8.838 2.576 ( -4.008 4.008 4.008) 6.942 2.663 ( -3.788 3.788 3.788) 6.561 2.663 ( -3.788 3.788 3.788) 6.561 3.618 ( -6.558 6.558 6.558) 11.359 4.718 ( 1.086 -1.086 -1.086) 1.881 4.905 ( -0.050 0.050 0.050) 0.087 4.905 ( -0.050 0.050 0.050) 0.087 5.858 ( 0.792 -0.792 -0.792) 1.372 5.858 ( 0.792 -0.792 -0.792) 1.372 6.077 ( 4.912 -4.912 -4.912) 8.509 7.027 ( -2.180 2.180 2.180) 3.775 7.027 ( -2.180 2.180 2.180) 3.775 7.339 ( 1.284 -1.284 -1.284) 2.224 7.339 ( 1.284 -1.284 -1.284) 2.224 8.146 ( -9.810 9.810 9.810) 16.992 8.889 ( 4.296 -4.296 -4.296) 7.442 10.993 ( -2.203 2.203 2.203) 3.816 10.993 ( -2.203 2.203 2.203) 3.816 13.560 ( 1.361 -1.361 -1.361) 2.357 13.560 ( 1.361 -1.361 -1.361) 2.357 14.784 ( -0.234 0.234 0.234) 0.406 15.303 ( 0.543 -0.543 -0.543) 0.941 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 -0.000 -0.000) 0.000 1.178 ( 0.000 -0.000 -0.000) 0.000 1.199 ( -0.000 0.000 0.000) 0.000 1.199 ( -0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.527 ( -0.000 0.000 0.000) 0.000 2.504 ( -0.000 0.000 0.000) 0.000 2.504 ( -0.000 0.000 0.000) 0.000 2.650 ( -0.000 0.000 0.000) 0.000 2.731 ( -0.000 0.000 0.000) 0.000 2.731 ( -0.000 0.000 0.000) 0.000 3.747 ( -0.000 0.000 0.000) 0.000 4.698 ( -0.000 0.000 0.000) 0.000 4.905 ( -0.000 0.000 0.000) 0.000 4.905 ( -0.000 0.000 0.000) 0.000 5.840 ( -0.000 0.000 0.000) 0.000 5.840 ( -0.000 0.000 0.000) 0.000 5.981 ( -0.000 0.000 0.000) 0.000 7.069 ( -0.000 0.000 0.000) 0.000 7.069 ( -0.000 0.000 0.000) 0.000 7.315 ( -0.000 0.000 0.000) 0.000 7.315 ( -0.000 0.000 0.000) 0.000 8.363 ( -0.000 0.000 0.000) 0.000 8.773 ( 0.000 -0.000 -0.000) 0.000 11.034 ( -0.000 0.000 0.000) 0.000 11.034 ( -0.000 0.000 0.000) 0.000 13.535 ( -0.000 0.000 0.000) 0.000 13.535 ( -0.000 0.000 0.000) 0.000 14.789 ( -0.000 0.000 0.000) 0.000 15.292 ( -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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( -0.000 0.000 14.883) 14.883 0.371 ( -0.000 0.000 14.883) 14.883 0.798 ( -0.000 0.000 30.018) 30.018 1.356 ( 0.000 -0.000 -2.345) 2.345 1.384 ( 0.000 -0.000 -0.160) 0.160 1.384 ( 0.000 -0.000 -0.160) 0.160 1.745 ( -0.000 0.000 1.436) 1.436 1.745 ( -0.000 0.000 1.436) 1.436 1.869 ( -0.000 0.000 1.915) 1.915 2.018 ( -0.000 0.000 11.819) 11.819 2.018 ( -0.000 0.000 11.819) 11.819 3.203 ( -0.000 0.000 14.779) 14.779 4.855 ( 0.000 -0.000 -0.857) 0.857 4.855 ( 0.000 -0.000 -0.857) 0.857 4.889 ( -0.000 0.000 1.887) 1.887 5.754 ( -0.000 0.000 0.414) 0.414 5.754 ( -0.000 0.000 0.414) 0.414 6.716 ( -0.000 0.000 2.261) 2.261 6.716 ( -0.000 0.000 2.261) 2.261 6.762 ( 0.000 -0.000 -15.813) 15.813 6.847 ( -0.000 0.000 12.923) 12.923 7.693 ( -0.000 0.000 0.435) 0.435 7.693 ( -0.000 0.000 0.435) 0.435 9.102 ( -0.000 0.000 1.865) 1.865 10.601 ( 0.000 -0.000 -0.165) 0.165 10.741 ( -0.000 0.000 10.947) 10.947 13.769 ( 0.000 -0.000 -0.488) 0.488 13.769 ( 0.000 -0.000 -0.488) 0.488 14.709 ( 0.000 -0.000 -4.637) 4.637 15.363 ( 0.000 -0.000 -0.662) 0.662 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -6.094 6.094 10.642) 13.694 0.651 ( -7.232 7.232 9.885) 14.224 1.169 ( -3.902 3.902 22.117) 22.795 1.317 ( 0.249 -0.249 -3.401) 3.419 1.372 ( 0.711 -0.711 -0.527) 1.135 1.384 ( 0.029 -0.029 0.111) 0.118 1.814 ( -3.736 3.736 3.604) 6.396 1.879 ( -7.103 7.103 4.541) 11.024 1.992 ( -7.096 7.096 2.761) 10.408 2.209 ( -2.839 2.839 13.312) 13.904 2.216 ( -3.601 3.601 12.644) 13.631 3.316 ( 5.506 -5.506 18.740) 20.293 4.832 ( 0.889 -0.889 -1.090) 1.664 4.852 ( -0.713 0.713 -1.165) 1.540 4.915 ( 0.055 -0.055 2.398) 2.399 5.780 ( -1.514 1.514 0.384) 2.175 5.820 ( -3.505 3.505 1.078) 5.073 6.461 ( 3.384 -3.384 -13.357) 14.188 6.772 ( -2.101 2.101 2.461) 3.858 6.887 ( -4.722 4.722 -0.101) 6.679 7.065 ( -5.876 5.876 8.927) 12.196 7.655 ( 3.644 -3.644 1.020) 5.254 7.658 ( 2.955 -2.955 4.685) 6.278 9.109 ( 1.667 -1.667 2.546) 3.470 10.641 ( -3.455 3.455 -0.249) 4.892 10.878 ( 0.969 -0.969 13.768) 13.836 13.722 ( 2.610 -2.610 -0.856) 3.789 13.743 ( 1.536 -1.536 -0.641) 2.265 14.688 ( -3.029 3.029 -6.099) 7.453 15.349 ( 0.227 -0.227 -1.159) 1.202 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -5.239 5.239 6.468) 9.835 0.889 ( -5.008 5.008 5.699) 9.091 1.270 ( -0.148 0.148 -4.117) 4.122 1.340 ( 1.228 -1.228 -0.868) 1.941 1.386 ( 0.394 -0.394 1.296) 1.410 1.460 ( -2.496 2.496 12.177) 12.678 2.009 ( -7.968 7.968 4.672) 12.198 2.150 ( -8.080 8.080 8.754) 14.395 2.231 ( -9.234 9.234 3.294) 13.467 2.441 ( -3.617 3.617 11.652) 12.726 2.464 ( -5.119 5.119 10.736) 12.949 3.428 ( 2.543 -2.543 16.283) 16.676 4.791 ( 1.488 -1.488 -0.904) 2.290 4.860 ( -1.101 1.101 -1.126) 1.921 4.937 ( 0.551 -0.551 2.270) 2.400 5.819 ( -1.486 1.486 -0.624) 2.192 5.895 ( -1.072 1.072 0.791) 1.710 6.244 ( 0.899 -0.899 -14.396) 14.452 6.865 ( -3.269 3.269 1.971) 5.026 6.985 ( -1.955 1.955 3.394) 4.377 7.219 ( -2.566 2.566 -1.253) 3.840 7.562 ( 5.288 -5.288 1.977) 7.735 7.780 ( -4.037 4.037 14.779) 15.843 9.076 ( 3.465 -3.465 1.808) 5.224 10.748 ( -5.505 5.505 -0.316) 7.792 11.011 ( 1.632 -1.632 13.188) 13.388 13.645 ( 2.691 -2.691 -0.963) 3.926 13.685 ( 2.578 -2.578 -0.643) 3.702 14.694 ( -3.498 3.498 -6.156) 7.897 15.325 ( 0.353 -0.353 -1.595) 1.671 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -3.813 3.813 3.867) 6.636 1.039 ( -3.659 3.659 2.660) 5.818 1.225 ( -0.306 0.306 -4.633) 4.653 1.294 ( 1.710 -1.710 -1.084) 2.650 1.404 ( 0.096 -0.096 3.042) 3.045 1.571 ( 1.170 -1.170 4.736) 5.017 2.268 ( -8.494 8.494 4.048) 12.676 2.418 ( -4.231 4.231 9.291) 11.051 2.476 ( -7.491 7.491 3.002) 11.011 2.633 ( -2.536 2.536 7.408) 8.230 2.693 ( -3.612 3.612 8.944) 10.300 3.567 ( -2.281 2.281 6.524) 7.278 4.746 ( 1.617 -1.617 -0.095) 2.288 4.877 ( -1.092 1.092 -0.496) 1.622 4.941 ( 1.104 -1.104 1.572) 2.216 5.829 ( -0.568 0.568 -1.576) 1.769 5.878 ( 0.978 -0.978 -2.397) 2.767 6.084 ( 1.574 -1.574 -7.677) 7.993 6.964 ( -3.318 3.318 1.176) 4.838 7.055 ( -0.787 0.787 2.599) 2.827 7.234 ( -1.814 1.814 -2.210) 3.386 7.463 ( 5.041 -5.041 2.334) 7.501 8.117 ( -7.026 7.026 15.944) 18.787 8.978 ( 5.737 -5.737 -0.026) 8.113 10.880 ( -5.533 5.533 -0.278) 7.830 11.099 ( 2.668 -2.668 9.740) 10.445 13.583 ( 1.999 -1.999 0.470) 2.866 13.613 ( 2.703 -2.703 -0.482) 3.852 14.705 ( -3.477 3.477 -6.015) 7.769 15.298 ( 0.204 -0.204 -1.670) 1.695 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -3.132 3.132 0.108) 4.431 1.147 ( -2.884 2.884 2.445) 4.755 1.168 ( 0.472 -0.472 -4.662) 4.709 1.231 ( 2.354 -2.354 -1.297) 3.573 1.449 ( 0.323 -0.323 4.231) 4.255 1.555 ( 2.214 -2.214 1.546) 3.492 2.467 ( -4.394 4.394 2.064) 6.548 2.535 ( 0.971 -0.971 3.080) 3.372 2.626 ( -2.377 2.377 1.123) 3.544 2.733 ( -0.980 0.980 2.769) 3.097 2.811 ( 2.100 -2.100 6.523) 7.167 3.663 ( -4.051 4.051 -4.146) 7.071 4.719 ( 1.067 -1.067 1.137) 1.889 4.900 ( -0.758 0.758 0.605) 1.231 4.925 ( 1.224 -1.224 0.573) 1.824 5.823 ( -0.659 0.659 -1.000) 1.367 5.838 ( 0.050 -0.050 -1.542) 1.544 5.985 ( 1.445 -1.445 -1.781) 2.711 7.039 ( -2.090 2.090 0.069) 2.956 7.079 ( 0.243 -0.243 0.164) 0.380 7.269 ( -2.305 2.305 -0.594) 3.314 7.379 ( 3.955 -3.955 1.508) 5.792 8.423 ( -2.463 2.463 11.924) 12.422 8.822 ( 5.217 -5.217 -0.918) 7.435 10.989 ( -3.540 3.540 -0.128) 5.008 11.108 ( 3.802 -3.802 4.671) 7.122 13.554 ( 1.668 -1.668 -0.215) 2.369 13.567 ( 1.084 -1.084 3.102) 3.460 14.714 ( -3.224 3.224 -5.999) 7.535 15.281 ( -0.302 0.302 -1.223) 1.296 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.728 -1.728 -4.787) 5.375 1.143 ( 3.389 -3.389 -1.541) 5.035 1.198 ( -2.836 2.836 -1.613) 4.323 1.235 ( -2.296 2.296 1.604) 3.622 1.447 ( 3.184 -3.184 3.055) 5.442 1.553 ( 0.101 -0.101 1.916) 1.921 2.441 ( 5.503 -5.503 -5.327) 9.431 2.499 ( 2.734 -2.734 -0.268) 3.876 2.609 ( 2.530 -2.530 -2.800) 4.543 2.745 ( 2.111 -2.111 0.762) 3.081 2.747 ( 6.402 -6.402 0.733) 9.083 3.640 ( 0.814 -0.814 -6.462) 6.564 4.725 ( 0.043 -0.043 2.010) 2.011 4.900 ( 0.815 -0.815 -0.447) 1.236 4.924 ( -0.141 0.141 1.517) 1.530 5.828 ( -0.365 0.365 -1.119) 1.232 5.850 ( -1.710 1.710 0.733) 2.527 6.005 ( -3.319 3.319 1.281) 4.866 7.052 ( 1.742 -1.742 -0.249) 2.475 7.054 ( 0.505 -0.505 -1.089) 1.303 7.317 ( 1.832 -1.832 0.098) 2.593 7.318 ( -2.442 2.442 -1.135) 3.635 8.365 ( 11.937 -11.937 1.217) 16.926 8.852 ( -3.891 3.891 5.165) 7.547 11.034 ( 4.544 -4.544 0.020) 6.426 11.035 ( -0.161 0.161 0.047) 0.232 13.535 ( -0.239 0.239 0.045) 0.341 13.603 ( 0.345 -0.345 5.372) 5.394 14.715 ( -2.828 2.828 -5.826) 7.067 15.285 ( -0.902 0.902 -0.517) 1.376 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 3.744 -3.744 -4.854) 7.184 1.026 ( 4.879 -4.879 -1.858) 7.146 1.239 ( -2.740 2.740 -2.214) 4.463 1.300 ( -1.766 1.766 1.091) 2.725 1.412 ( 2.348 -2.348 2.749) 4.311 1.534 ( 3.483 -3.483 -0.007) 4.926 2.181 ( 7.252 -7.252 -10.584) 14.738 2.355 ( 7.698 -7.698 -1.252) 10.958 2.455 ( 6.192 -6.192 -5.078) 10.123 2.549 ( 8.218 -8.218 -3.789) 12.223 2.640 ( 6.797 -6.797 -0.381) 9.620 3.488 ( 6.746 -6.746 -2.438) 9.847 4.760 ( -0.850 0.850 2.084) 2.406 4.877 ( 0.257 -0.257 -1.280) 1.330 4.937 ( 0.672 -0.672 1.597) 1.858 5.821 ( -0.577 0.577 -2.595) 2.720 5.904 ( -0.974 0.974 1.689) 2.180 6.146 ( -7.081 7.081 0.487) 10.026 6.994 ( 2.959 -2.959 -1.418) 4.419 7.002 ( 3.291 -3.291 2.503) 5.284 7.306 ( -1.543 1.543 -0.979) 2.392 7.343 ( -2.391 2.391 -5.578) 6.523 8.046 ( 14.425 -14.425 1.672) 20.468 8.994 ( -2.738 2.738 3.798) 5.425 10.906 ( 4.631 -4.631 -2.485) 7.005 10.997 ( 3.285 -3.285 0.141) 4.648 13.566 ( -2.095 2.095 0.188) 2.968 13.669 ( -0.046 0.046 5.851) 5.852 14.712 ( -2.441 2.441 -5.001) 6.077 15.308 ( -1.169 1.169 -0.009) 1.654 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 7.020 -7.020 -5.190) 11.202 0.862 ( 7.192 -7.192 -1.744) 10.320 1.282 ( -2.577 2.577 -1.156) 3.823 1.345 ( -1.206 1.206 0.530) 1.786 1.356 ( 10.290 -10.290 -2.457) 14.758 1.400 ( 1.144 -1.144 1.658) 2.317 1.901 ( 5.469 -5.469 -8.677) 11.624 2.137 ( 9.662 -9.662 0.449) 13.672 2.219 ( 7.559 -7.559 -5.455) 12.002 2.293 ( 8.643 -8.643 -4.197) 12.924 2.428 ( 10.022 -10.022 -0.683) 14.189 3.301 ( 7.921 -7.921 1.638) 11.321 4.808 ( -1.119 1.119 1.692) 2.317 4.859 ( -0.197 0.197 -1.617) 1.640 4.929 ( 1.294 -1.294 0.881) 2.031 5.788 ( 0.101 -0.101 -3.414) 3.417 5.911 ( 1.869 -1.869 0.967) 2.814 6.329 ( -8.184 8.184 -1.113) 11.628 6.894 ( 4.022 -4.022 -0.951) 5.767 6.966 ( 4.839 -4.839 7.912) 10.461 7.248 ( 1.396 -1.396 -14.013) 14.151 7.374 ( -5.035 5.035 -0.754) 7.160 7.799 ( 9.160 -9.160 6.413) 14.455 9.068 ( -0.938 0.938 1.592) 2.072 10.771 ( 4.053 -4.053 -2.296) 6.174 10.892 ( 5.431 -5.431 0.108) 7.682 13.631 ( -3.001 3.001 0.166) 4.247 13.733 ( -0.207 0.207 4.006) 4.016 14.716 ( -1.986 1.986 -3.137) 4.210 15.335 ( -1.002 1.002 0.129) 1.423 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 10.300 -10.300 -0.000) 14.566 0.639 ( 10.537 -10.537 -0.000) 14.901 1.000 ( 17.231 -17.231 -0.000) 24.368 1.335 ( -2.161 2.161 0.000) 3.057 1.370 ( -0.685 0.685 0.000) 0.968 1.392 ( 0.449 -0.449 -0.000) 0.635 1.753 ( 2.219 -2.219 -0.000) 3.138 1.923 ( 8.183 -8.183 -0.000) 11.572 2.012 ( 6.268 -6.268 -0.000) 8.864 2.068 ( 7.470 -7.470 -0.000) 10.564 2.173 ( 10.456 -10.456 -0.000) 14.787 3.153 ( 5.719 -5.719 -0.000) 8.088 4.848 ( -0.881 0.881 0.000) 1.246 4.851 ( -0.399 0.399 0.000) 0.564 4.901 ( 1.313 -1.313 -0.000) 1.857 5.757 ( 0.307 -0.307 -0.000) 0.435 5.849 ( 3.322 -3.322 -0.000) 4.698 6.501 ( -6.840 6.840 0.000) 9.674 6.791 ( 3.845 -3.845 -0.000) 5.438 6.920 ( 7.718 -7.718 -0.000) 10.915 7.038 ( 2.465 -2.465 -0.000) 3.485 7.510 ( -6.191 6.191 0.000) 8.755 7.722 ( 2.523 -2.523 -0.000) 3.568 9.086 ( -0.021 0.021 0.000) 0.030 10.672 ( 2.877 -2.877 -0.000) 4.068 10.757 ( 5.526 -5.526 -0.000) 7.815 13.703 ( -2.730 2.730 0.000) 3.860 13.765 ( -0.305 0.305 0.000) 0.432 14.735 ( -1.290 1.290 0.000) 1.825 15.356 ( -0.625 0.625 0.000) 0.884 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 0.000 11.476) 11.476 0.690 ( -0.000 0.000 11.476) 11.476 1.277 ( 0.000 -0.000 -4.144) 4.144 1.377 ( 0.000 -0.000 -0.337) 0.337 1.377 ( 0.000 -0.000 -0.337) 0.337 1.395 ( -0.000 0.000 20.277) 20.277 1.831 ( -0.000 0.000 5.552) 5.552 1.831 ( -0.000 0.000 5.552) 5.552 1.930 ( -0.000 0.000 3.001) 3.001 2.347 ( -0.000 0.000 14.650) 14.650 2.347 ( -0.000 0.000 14.650) 14.650 3.629 ( -0.000 0.000 18.017) 18.017 4.828 ( 0.000 -0.000 -1.307) 1.307 4.828 ( 0.000 -0.000 -1.307) 1.307 4.949 ( -0.000 0.000 3.001) 3.001 5.775 ( -0.000 0.000 1.395) 1.395 5.775 ( -0.000 0.000 1.395) 1.395 6.286 ( 0.000 -0.000 -21.864) 21.864 6.777 ( -0.000 0.000 2.458) 2.458 6.777 ( -0.000 0.000 2.458) 2.458 7.253 ( -0.000 0.000 19.876) 19.876 7.711 ( -0.000 0.000 1.056) 1.056 7.711 ( -0.000 0.000 1.056) 1.056 9.179 ( -0.000 0.000 4.766) 4.766 10.596 ( 0.000 -0.000 -0.267) 0.267 11.081 ( -0.000 0.000 16.685) 16.685 13.753 ( 0.000 -0.000 -0.788) 0.788 13.753 ( 0.000 -0.000 -0.788) 0.788 14.549 ( 0.000 -0.000 -8.581) 8.581 15.334 ( 0.000 -0.000 -1.828) 1.828 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -2.944 2.944 7.909) 8.938 0.859 ( -3.380 3.380 7.188) 8.632 1.221 ( 0.245 -0.245 -4.530) 4.544 1.361 ( 1.003 -1.003 -0.376) 1.467 1.384 ( -0.740 0.740 -0.019) 1.047 1.607 ( 0.361 -0.361 14.731) 14.739 1.930 ( -3.281 3.281 5.590) 7.265 2.019 ( -8.673 8.673 7.429) 14.340 2.074 ( -7.309 7.309 4.279) 11.188 2.532 ( -1.367 1.367 12.767) 12.913 2.533 ( -1.330 1.330 12.866) 13.003 3.735 ( 5.684 -5.684 12.627) 14.969 4.806 ( 0.612 -0.612 -0.960) 1.292 4.823 ( -0.822 0.822 -1.083) 1.589 4.980 ( 0.472 -0.472 2.856) 2.933 5.799 ( -0.414 0.414 1.166) 1.305 5.845 ( -3.221 3.221 1.017) 4.667 6.042 ( -0.579 0.579 -17.430) 17.450 6.826 ( -1.849 1.849 1.974) 3.276 6.861 ( -4.439 4.439 0.085) 6.278 7.399 ( 6.072 -6.072 13.230) 15.772 7.686 ( 3.128 -3.128 1.465) 4.660 7.811 ( -5.545 5.545 8.863) 11.834 9.207 ( 3.085 -3.085 5.695) 7.174 10.635 ( -3.420 3.420 -0.299) 4.846 11.251 ( 2.702 -2.702 16.619) 17.053 13.708 ( 2.576 -2.576 -0.307) 3.656 13.725 ( 1.463 -1.463 -0.786) 2.213 14.494 ( -4.150 4.150 -9.815) 11.435 15.307 ( 0.121 -0.121 -2.376) 2.382 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -2.747 2.747 3.108) 4.975 0.997 ( -3.088 3.088 4.498) 6.269 1.165 ( -0.098 0.098 -4.459) 4.461 1.324 ( 1.600 -1.600 -0.443) 2.305 1.413 ( -1.250 1.250 1.039) 2.050 1.705 ( 2.996 -2.996 8.332) 9.347 2.121 ( -7.329 7.329 4.158) 11.168 2.328 ( -8.534 8.534 4.962) 13.049 2.369 ( -10.250 10.250 9.845) 17.523 2.692 ( -0.843 0.843 8.536) 8.618 2.703 ( -2.541 2.541 8.351) 9.091 3.683 ( 5.857 -5.857 2.220) 8.576 4.780 ( 1.015 -1.015 0.116) 1.439 4.842 ( -1.419 1.419 -0.220) 2.018 4.990 ( 1.205 -1.205 2.016) 2.640 5.811 ( 0.075 -0.075 0.020) 0.108 5.839 ( 0.135 -0.135 -6.106) 6.109 5.984 ( -3.371 3.371 -3.618) 5.984 6.905 ( -2.873 2.873 1.369) 4.288 6.962 ( -4.560 4.560 -1.485) 6.618 7.346 ( 6.410 -6.410 6.479) 11.142 7.609 ( 4.745 -4.745 1.777) 6.942 8.126 ( -7.718 7.718 13.891) 17.666 9.159 ( 6.427 -6.427 5.002) 10.375 10.741 ( -5.508 5.508 -0.288) 7.795 11.337 ( 5.202 -5.202 13.233) 15.141 13.653 ( 2.317 -2.317 1.866) 3.771 13.669 ( 2.425 -2.425 -0.625) 3.486 14.493 ( -5.519 5.519 -10.333) 12.950 15.275 ( 0.015 -0.015 -2.495) 2.495 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -2.150 2.150 0.254) 3.051 1.108 ( -2.800 2.800 2.495) 4.680 1.118 ( -0.173 0.173 -3.969) 3.977 1.274 ( 2.143 -2.143 -0.556) 3.081 1.470 ( -1.746 1.746 2.445) 3.475 1.681 ( 4.799 -4.799 4.377) 8.076 2.345 ( -7.532 7.532 2.214) 10.880 2.563 ( -5.798 5.798 4.320) 9.268 2.610 ( 0.147 -0.147 6.112) 6.115 2.764 ( 0.625 -0.625 3.170) 3.291 2.884 ( -4.686 4.686 7.056) 9.680 3.539 ( 1.807 -1.807 -8.239) 8.626 4.764 ( 1.114 -1.114 1.435) 2.131 4.883 ( -1.514 1.514 1.050) 2.385 4.971 ( 1.804 -1.804 0.898) 2.704 5.800 ( -0.938 0.938 -2.217) 2.584 5.802 ( 0.069 -0.069 -0.673) 0.680 5.994 ( 0.201 -0.201 -1.166) 1.200 6.985 ( -2.673 2.673 0.632) 3.832 7.035 ( -3.053 3.053 -1.680) 4.633 7.287 ( 3.196 -3.196 3.160) 5.514 7.510 ( 5.109 -5.109 1.459) 7.371 8.461 ( -6.732 6.732 12.262) 15.524 9.017 ( 9.445 -9.445 2.967) 13.683 10.875 ( -5.613 5.613 -0.188) 7.941 11.315 ( 6.991 -6.991 7.700) 12.531 13.602 ( 2.497 -2.497 -0.361) 3.550 13.651 ( 1.491 -1.491 5.197) 5.609 14.505 ( -5.772 5.772 -10.306) 13.148 15.252 ( -0.426 0.426 -1.990) 2.079 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.609 -0.609 -3.496) 3.601 1.121 ( -2.016 2.016 -1.113) 3.061 1.193 ( -2.071 2.071 1.317) 3.211 1.208 ( 2.446 -2.446 -0.600) 3.511 1.538 ( -0.397 0.397 2.919) 2.973 1.609 ( 3.817 -3.817 2.567) 5.977 2.499 ( -3.358 3.358 0.653) 4.794 2.538 ( 6.487 -6.487 -2.683) 9.558 2.653 ( 2.085 -2.085 1.092) 3.145 2.771 ( -0.466 0.466 0.554) 0.860 2.945 ( 6.646 -6.646 4.186) 10.289 3.493 ( -5.885 5.885 -7.092) 10.934 4.762 ( 0.811 -0.811 2.056) 2.354 4.930 ( 1.873 -1.873 -0.073) 2.649 4.932 ( -0.983 0.983 1.823) 2.293 5.804 ( -0.578 0.578 -1.321) 1.554 5.810 ( -1.446 1.446 -0.207) 2.056 5.977 ( 0.034 -0.034 0.454) 0.456 7.036 ( -1.156 1.156 -0.258) 1.655 7.069 ( -0.945 0.945 -0.212) 1.353 7.265 ( 0.310 -0.310 -0.535) 0.692 7.405 ( 4.605 -4.605 0.693) 6.549 8.670 ( 5.368 -5.368 8.241) 11.205 8.837 ( 1.899 -1.899 1.409) 3.033 10.987 ( -3.661 3.661 -0.051) 5.178 11.199 ( 7.614 -7.614 2.666) 11.093 13.550 ( 1.465 -1.465 -0.108) 2.074 13.696 ( 1.117 -1.117 6.943) 7.120 14.524 ( -5.542 5.542 -8.936) 11.886 15.251 ( -1.047 1.047 -1.091) 1.840 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.184 -2.184 -2.310) 3.857 1.117 ( 3.980 -3.980 -0.581) 5.659 1.157 ( -2.283 2.283 -1.138) 3.423 1.263 ( -2.199 2.199 0.628) 3.173 1.508 ( 3.481 -3.481 1.608) 5.179 1.600 ( 1.052 -1.052 1.500) 2.113 2.286 ( 9.415 -9.415 -5.480) 14.398 2.501 ( 3.966 -3.966 0.657) 5.647 2.543 ( 5.083 -5.083 -2.343) 7.561 2.750 ( 10.058 -10.058 -0.247) 14.227 2.758 ( 2.855 -2.855 0.279) 4.047 3.544 ( -0.828 0.828 -1.423) 1.843 4.773 ( 0.039 -0.039 1.523) 1.524 4.886 ( 1.425 -1.425 -0.584) 2.098 4.965 ( -0.024 0.024 1.348) 1.348 5.792 ( 0.030 -0.030 -1.398) 1.398 5.866 ( -2.832 2.832 0.467) 4.033 6.019 ( -3.341 3.341 0.084) 4.725 7.030 ( 1.121 -1.121 -0.657) 1.716 7.092 ( 0.272 -0.272 3.321) 3.343 7.239 ( -0.231 0.231 -4.599) 4.611 7.318 ( 2.740 -2.740 0.030) 3.876 8.420 ( 14.688 -14.688 2.133) 20.881 8.954 ( -4.049 4.049 2.534) 6.262 11.035 ( 7.101 -7.101 0.002) 10.042 11.036 ( -0.260 0.260 0.029) 0.369 13.536 ( -0.387 0.387 0.028) 0.548 13.746 ( 0.874 -0.874 4.904) 5.058 14.561 ( -4.754 4.754 -5.191) 8.494 15.273 ( -1.452 1.452 -0.320) 2.079 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 4.777 -4.777 -0.000) 6.756 1.002 ( 5.393 -5.393 -0.000) 7.626 1.209 ( -2.695 2.695 0.000) 3.811 1.313 ( -1.722 1.722 0.000) 2.436 1.450 ( 2.236 -2.236 -0.000) 3.163 1.536 ( 5.373 -5.373 -0.000) 7.598 2.022 ( 8.829 -8.829 -0.000) 12.486 2.356 ( 7.408 -7.408 -0.000) 10.477 2.373 ( 8.115 -8.115 -0.000) 11.476 2.500 ( 10.196 -10.196 -0.000) 14.419 2.636 ( 7.308 -7.308 -0.000) 10.335 3.477 ( 5.471 -5.471 -0.000) 7.738 4.794 ( -0.912 0.912 0.000) 1.289 4.854 ( 0.755 -0.755 -0.000) 1.068 4.962 ( 0.892 -0.892 -0.000) 1.262 5.776 ( 0.376 -0.376 -0.000) 0.532 5.926 ( -1.265 1.265 0.000) 1.789 6.141 ( -6.726 6.726 0.000) 9.511 6.974 ( 3.027 -3.027 -0.000) 4.280 7.139 ( 0.509 -0.509 -0.000) 0.719 7.154 ( 2.157 -2.157 -0.000) 3.050 7.294 ( -1.043 1.043 0.000) 1.475 8.096 ( 13.051 -13.051 -0.000) 18.457 9.043 ( -2.211 2.211 0.000) 3.127 10.877 ( 5.802 -5.802 -0.000) 8.205 10.999 ( 3.244 -3.244 -0.000) 4.587 13.568 ( -2.164 2.164 0.000) 3.060 13.762 ( 0.361 -0.361 -0.000) 0.511 14.628 ( -3.435 3.435 0.000) 4.858 15.307 ( -1.396 1.396 0.000) 1.974 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -0.000 0.000 6.694) 6.694 0.906 ( -0.000 0.000 6.694) 6.694 1.169 ( 0.000 -0.000 -4.684) 4.684 1.370 ( 0.000 -0.000 -0.295) 0.295 1.370 ( 0.000 -0.000 -0.295) 0.295 1.786 ( -0.000 0.000 12.987) 12.987 1.998 ( -0.000 0.000 8.009) 8.009 1.998 ( -0.000 0.000 8.009) 8.009 2.002 ( -0.000 0.000 2.893) 2.893 2.666 ( -0.000 0.000 11.296) 11.296 2.666 ( -0.000 0.000 11.296) 11.296 3.899 ( -0.000 0.000 1.999) 1.999 4.800 ( 0.000 -0.000 -0.876) 0.876 4.800 ( 0.000 -0.000 -0.876) 0.876 5.022 ( -0.000 0.000 2.940) 2.940 5.816 ( -0.000 0.000 1.896) 1.896 5.816 ( -0.000 0.000 1.896) 1.896 5.855 ( 0.000 -0.000 -11.662) 11.662 6.826 ( -0.000 0.000 1.677) 1.677 6.826 ( -0.000 0.000 1.677) 1.677 7.729 ( -0.000 0.000 18.815) 18.815 7.739 ( -0.000 0.000 1.132) 1.132 7.739 ( -0.000 0.000 1.132) 1.132 9.327 ( -0.000 0.000 7.368) 7.368 10.589 ( 0.000 -0.000 -0.268) 0.268 11.492 ( -0.000 0.000 16.941) 16.941 13.733 ( 0.000 -0.000 -0.787) 0.787 13.733 ( 0.000 -0.000 -0.787) 0.787 14.315 ( 0.000 -0.000 -10.628) 10.628 15.276 ( 0.000 -0.000 -2.852) 2.852 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -1.165 1.165 3.754) 4.100 0.993 ( -1.595 1.595 4.150) 4.723 1.114 ( 0.074 -0.074 -4.113) 4.114 1.354 ( 1.036 -1.036 -0.236) 1.484 1.384 ( -1.364 1.364 -0.031) 1.929 1.883 ( 2.926 -2.926 8.750) 9.679 2.044 ( -2.580 2.580 3.482) 5.044 2.204 ( -7.133 7.133 6.325) 11.906 2.220 ( -9.658 9.658 8.681) 16.184 2.779 ( 0.226 -0.226 7.403) 7.410 2.782 ( 0.079 -0.079 7.552) 7.553 3.801 ( 4.939 -4.939 -6.643) 9.640 4.792 ( 0.079 -0.079 -0.169) 0.203 4.807 ( -1.183 1.183 -0.201) 1.684 5.043 ( 0.971 -0.971 2.243) 2.631 5.768 ( -0.317 0.317 -3.802) 3.828 5.830 ( 0.616 -0.616 1.297) 1.562 5.883 ( -3.267 3.267 0.860) 4.699 6.865 ( -1.704 1.704 1.285) 2.731 6.873 ( -2.397 2.397 0.694) 3.461 7.602 ( 8.408 -8.408 4.420) 12.685 7.717 ( 2.748 -2.748 1.014) 4.016 8.083 ( -8.342 8.342 12.183) 16.959 9.366 ( 4.184 -4.184 7.042) 9.198 10.628 ( -3.401 3.401 -0.236) 4.815 11.626 ( 4.603 -4.603 13.962) 15.405 13.708 ( 1.381 -1.381 -0.632) 2.053 13.715 ( 0.838 -0.838 1.107) 1.621 14.239 ( -3.977 3.977 -11.067) 12.414 15.242 ( -0.047 0.047 -2.774) 2.775 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.953 0.953 1.110) 1.746 1.072 ( -0.168 0.168 -2.879) 2.888 1.075 ( -2.173 2.173 2.099) 3.721 1.318 ( 1.774 -1.774 -0.149) 2.513 1.435 ( -2.552 2.552 0.784) 3.694 1.862 ( 5.330 -5.330 4.867) 8.972 2.192 ( -6.655 6.655 1.833) 9.588 2.456 ( -7.695 7.695 5.044) 11.995 2.599 ( -11.115 11.115 8.766) 17.998 2.824 ( -0.366 0.366 1.502) 1.589 2.829 ( 1.436 -1.436 3.037) 3.654 3.556 ( 6.731 -6.731 -9.343) 13.338 4.793 ( 0.158 -0.158 0.749) 0.781 4.851 ( -2.078 2.078 0.726) 3.027 5.028 ( 1.914 -1.914 1.121) 2.930 5.763 ( -0.737 0.737 -0.021) 1.042 5.816 ( 1.212 -1.212 0.300) 1.740 5.958 ( -2.320 2.320 -0.254) 3.290 6.931 ( -2.573 2.573 0.806) 3.727 6.943 ( -3.099 3.099 -0.359) 4.398 7.456 ( 7.186 -7.186 2.733) 10.524 7.641 ( 4.457 -4.457 0.815) 6.356 8.406 ( -8.091 8.091 8.805) 14.438 9.288 ( 8.411 -8.411 4.979) 12.894 10.735 ( -5.526 5.526 -0.164) 7.817 11.600 ( 8.387 -8.387 8.173) 14.404 13.657 ( 2.290 -2.290 -0.377) 3.260 13.745 ( 0.302 -0.302 5.982) 5.997 14.222 ( -5.990 5.990 -11.894) 14.603 15.217 ( -0.364 0.364 -2.027) 2.091 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.187 -0.187 -1.638) 1.659 1.078 ( -1.079 1.079 -0.154) 1.534 1.147 ( -2.432 2.432 0.828) 3.537 1.266 ( 2.415 -2.415 -0.145) 3.418 1.516 ( -2.895 2.895 1.141) 4.251 1.764 ( 6.014 -6.014 2.128) 8.767 2.376 ( -6.921 6.921 0.548) 9.804 2.663 ( -5.035 5.035 3.309) 7.852 2.674 ( 6.060 -6.060 -0.108) 8.570 2.787 ( 3.027 -3.027 -0.631) 4.327 3.050 ( -9.313 9.313 6.973) 14.903 3.298 ( 3.901 -3.901 -9.350) 10.856 4.798 ( 0.439 -0.439 1.004) 1.180 4.914 ( -2.074 2.074 1.007) 3.101 4.983 ( 2.392 -2.392 0.184) 3.387 5.781 ( -0.477 0.477 -0.065) 0.678 5.794 ( 0.410 -0.410 -0.114) 0.591 5.985 ( -0.285 0.285 0.014) 0.403 6.996 ( -2.164 2.164 0.228) 3.068 7.008 ( -2.873 2.873 -0.582) 4.105 7.335 ( 4.705 -4.705 0.891) 6.713 7.532 ( 5.149 -5.149 0.411) 7.293 8.669 ( -7.109 7.109 4.633) 11.070 9.086 ( 11.899 -11.899 2.034) 16.950 10.872 ( -5.669 5.669 -0.063) 8.018 11.443 ( 9.726 -9.726 2.785) 14.034 13.596 ( 2.363 -2.363 -0.131) 3.344 13.811 ( 1.456 -1.456 6.734) 7.042 14.256 ( -7.668 7.668 -8.770) 13.947 15.215 ( -0.889 0.889 -0.912) 1.553 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.922 -0.922 -0.000) 1.304 1.106 ( -1.537 1.537 0.000) 2.174 1.199 ( 3.137 -3.137 -0.000) 4.437 1.211 ( -2.452 2.452 0.000) 3.468 1.575 ( -0.613 0.613 0.000) 0.866 1.648 ( 4.065 -4.065 -0.000) 5.749 2.480 ( 9.031 -9.031 -0.000) 12.771 2.505 ( -3.152 3.152 0.000) 4.458 2.669 ( 5.423 -5.423 -0.000) 7.669 2.774 ( -1.689 1.689 0.000) 2.389 2.996 ( 10.167 -10.167 -0.000) 14.378 3.407 ( -9.476 9.476 0.000) 13.401 4.792 ( 0.603 -0.603 -0.000) 0.853 4.927 ( 2.201 -2.201 -0.000) 3.113 4.960 ( -1.131 1.131 0.000) 1.600 5.784 ( -0.052 0.052 0.000) 0.074 5.808 ( -1.762 1.762 0.000) 2.492 5.985 ( -0.148 0.148 0.000) 0.210 7.032 ( -0.696 0.696 0.000) 0.985 7.070 ( -2.541 2.541 0.000) 3.593 7.252 ( 2.650 -2.650 -0.000) 3.748 7.413 ( 4.787 -4.787 -0.000) 6.769 8.782 ( 14.217 -14.217 -0.000) 20.106 8.852 ( -5.792 5.792 0.000) 8.191 10.987 ( -3.708 3.708 0.000) 5.244 11.231 ( 9.001 -9.001 -0.000) 12.729 13.549 ( 1.385 -1.385 -0.000) 1.959 13.811 ( 1.731 -1.731 -0.000) 2.448 14.384 ( -7.014 7.014 0.000) 9.920 15.237 ( -1.346 1.346 0.000) 1.903 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 0.000 2.842) 2.842 1.017 ( -0.000 0.000 2.842) 2.842 1.070 ( 0.000 -0.000 -3.246) 3.246 1.363 ( 0.000 -0.000 -0.301) 0.301 1.363 ( 0.000 -0.000 -0.301) 0.301 2.025 ( -0.000 0.000 7.115) 7.115 2.059 ( -0.000 0.000 1.738) 1.738 2.180 ( -0.000 0.000 6.458) 6.458 2.180 ( -0.000 0.000 6.458) 6.458 2.861 ( -0.000 0.000 4.991) 4.991 2.861 ( -0.000 0.000 4.991) 4.991 3.748 ( 0.000 -0.000 -10.742) 10.742 4.789 ( 0.000 -0.000 -0.100) 0.100 4.789 ( 0.000 -0.000 -0.100) 0.100 5.081 ( -0.000 0.000 1.788) 1.788 5.748 ( -0.000 0.000 0.418) 0.418 5.857 ( -0.000 0.000 1.319) 1.319 5.857 ( -0.000 0.000 1.319) 1.319 6.858 ( -0.000 0.000 0.973) 0.973 6.858 ( -0.000 0.000 0.973) 0.973 7.759 ( -0.000 0.000 0.527) 0.527 7.759 ( -0.000 0.000 0.527) 0.527 8.097 ( -0.000 0.000 11.181) 11.181 9.499 ( -0.000 0.000 6.172) 6.172 10.584 ( 0.000 -0.000 -0.166) 0.166 11.843 ( -0.000 0.000 11.527) 11.527 13.718 ( 0.000 -0.000 -0.486) 0.486 13.718 ( 0.000 -0.000 -0.486) 0.486 14.077 ( 0.000 -0.000 -8.373) 8.373 15.210 ( 0.000 -0.000 -2.356) 2.356 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.015 0.015 -1.170) 1.170 1.046 ( -0.328 0.328 0.595) 0.754 1.056 ( -1.141 1.141 1.253) 2.043 1.349 ( 0.913 -0.913 -0.127) 1.297 1.383 ( -1.883 1.883 -0.022) 2.663 2.029 ( 4.178 -4.178 3.304) 6.770 2.097 ( -2.564 2.564 1.044) 3.773 2.331 ( -6.442 6.442 3.344) 9.705 2.385 ( -10.636 10.636 4.176) 15.611 2.881 ( 1.876 -1.876 1.597) 3.096 2.891 ( 1.050 -1.050 1.951) 2.452 3.587 ( 3.906 -3.906 -6.971) 8.895 4.794 ( -0.343 0.343 0.156) 0.510 4.809 ( -1.601 1.601 0.173) 2.270 5.081 ( 1.311 -1.311 0.841) 2.036 5.762 ( -0.197 0.197 1.084) 1.119 5.854 ( 1.180 -1.180 0.562) 1.762 5.898 ( -2.217 2.217 0.331) 3.152 6.887 ( -1.643 1.643 0.423) 2.361 6.887 ( -1.642 1.642 0.432) 2.362 7.659 ( 7.190 -7.190 0.925) 10.210 7.732 ( 2.573 -2.573 0.277) 3.649 8.302 ( -7.113 7.113 5.104) 11.281 9.501 ( 4.755 -4.755 3.380) 7.526 10.624 ( -3.396 3.396 -0.088) 4.804 11.871 ( 6.390 -6.390 5.692) 10.681 13.697 ( 1.327 -1.327 -0.241) 1.892 13.768 ( -3.760 3.760 3.085) 6.148 14.003 ( -0.984 0.984 -7.532) 7.659 15.190 ( -0.204 0.204 -1.288) 1.320 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.016 0.016 0.000) 0.023 1.060 ( -0.489 0.489 0.000) 0.692 1.100 ( -1.936 1.936 0.000) 2.738 1.316 ( 1.788 -1.788 -0.000) 2.529 1.446 ( -3.146 3.146 0.000) 4.449 1.924 ( 5.959 -5.959 -0.000) 8.427 2.213 ( -6.381 6.381 0.000) 9.024 2.525 ( -7.511 7.511 0.000) 10.622 2.736 ( -15.547 15.547 0.000) 21.986 2.809 ( 4.567 -4.567 -0.000) 6.459 2.858 ( 2.526 -2.526 -0.000) 3.572 3.416 ( 6.835 -6.835 -0.000) 9.666 4.804 ( -0.277 0.277 0.000) 0.392 4.862 ( -2.497 2.497 0.000) 3.531 5.042 ( 2.247 -2.247 -0.000) 3.177 5.774 ( -0.261 0.261 0.000) 0.370 5.821 ( 1.606 -1.606 -0.000) 2.271 5.955 ( -2.082 2.082 0.000) 2.945 6.939 ( -2.554 2.554 0.000) 3.612 6.941 ( -2.446 2.446 0.000) 3.460 7.486 ( 7.216 -7.216 -0.000) 10.204 7.650 ( 4.372 -4.372 -0.000) 6.183 8.515 ( -7.900 7.900 0.000) 11.173 9.355 ( 9.043 -9.043 -0.000) 12.789 10.733 ( -5.537 5.537 0.000) 7.830 11.701 ( 9.826 -9.826 -0.000) 13.896 13.652 ( 2.235 -2.235 -0.000) 3.161 13.910 ( 2.071 -2.071 -0.000) 2.929 13.982 ( -8.955 8.955 0.000) 12.664 15.191 ( -0.546 0.546 0.000) 0.772 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.000 0.000 0.000) 0.000 1.050 ( -0.000 0.000 0.000) 0.000 1.050 ( -0.000 0.000 0.000) 0.000 1.358 ( -0.000 0.000 0.000) 0.000 1.358 ( -0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 2.113 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.916 ( -0.000 0.000 0.000) 0.000 2.916 ( -0.000 0.000 0.000) 0.000 3.588 ( -0.000 0.000 0.000) 0.000 4.789 ( -0.000 0.000 0.000) 0.000 4.789 ( -0.000 0.000 0.000) 0.000 5.102 ( -0.000 0.000 0.000) 0.000 5.767 ( -0.000 0.000 0.000) 0.000 5.873 ( -0.000 0.000 0.000) 0.000 5.873 ( -0.000 0.000 0.000) 0.000 6.870 ( -0.000 0.000 0.000) 0.000 6.870 ( -0.000 0.000 0.000) 0.000 7.765 ( -0.000 0.000 0.000) 0.000 7.765 ( -0.000 0.000 0.000) 0.000 8.233 ( -0.000 0.000 0.000) 0.000 9.580 ( -0.000 0.000 0.000) 0.000 10.582 ( -0.000 0.000 0.000) 0.000 11.990 ( -0.000 0.000 0.000) 0.000 13.712 ( -0.000 0.000 0.000) 0.000 13.712 ( -0.000 0.000 0.000) 0.000 13.967 ( -0.000 0.000 0.000) 0.000 15.180 ( -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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 5.475 9.043) 10.571 0.834 ( -0.000 8.500 6.965) 10.989 1.261 ( 0.000 -1.487 -3.841) 4.119 1.353 ( 0.000 -1.581 -0.723) 1.738 1.400 ( -0.000 1.806 0.574) 1.895 1.429 ( -0.000 3.054 15.936) 16.226 1.859 ( -0.000 4.034 6.262) 7.449 2.079 ( -0.000 16.075 5.628) 17.032 2.099 ( -0.000 11.337 3.644) 11.908 2.373 ( -0.000 2.336 14.414) 14.602 2.428 ( -0.000 7.023 11.067) 13.108 3.494 ( -0.000 -6.822 17.628) 18.902 4.818 ( 0.000 -0.833 -1.309) 1.551 4.837 ( 0.000 0.655 -0.702) 0.960 4.948 ( -0.000 0.178 2.438) 2.445 5.773 ( -0.000 -0.095 1.129) 1.133 5.884 ( -0.000 5.198 0.293) 5.206 6.243 ( 0.000 -2.708 -15.887) 16.117 6.845 ( -0.000 5.317 1.184) 5.448 6.934 ( -0.000 10.919 -3.752) 11.545 7.200 ( -0.000 -3.577 13.425) 13.894 7.537 ( 0.000 -12.600 3.970) 13.211 7.827 ( -0.000 8.876 6.772) 11.165 9.124 ( 0.000 -3.814 3.277) 5.029 10.681 ( -0.000 6.950 -0.348) 6.958 11.035 ( -0.000 -2.981 14.960) 15.254 13.661 ( 0.000 -5.292 -0.957) 5.378 13.755 ( 0.000 0.186 -0.482) 0.516 14.625 ( 0.000 3.427 -7.465) 8.214 15.329 ( 0.000 -0.487 -1.731) 1.798 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -2.948 3.357 4.939) 6.660 0.994 ( -1.006 6.105 4.308) 7.539 1.202 ( -0.893 -1.397 -3.880) 4.220 1.317 ( 0.481 -2.221 -0.998) 2.482 1.430 ( 1.116 2.858 1.330) 3.344 1.595 ( 0.701 -0.418 8.997) 9.034 2.061 ( -6.802 8.159 6.991) 12.717 2.313 ( -3.137 11.469 5.882) 13.266 2.351 ( -2.505 12.654 6.098) 14.268 2.583 ( -1.467 3.593 12.217) 12.819 2.625 ( -1.329 6.405 7.070) 9.632 3.579 ( 1.771 -4.649 9.862) 11.046 4.786 ( 1.362 -0.914 -0.477) 1.708 4.851 ( -0.904 1.431 -0.214) 1.706 4.969 ( 0.941 -0.343 1.845) 2.099 5.796 ( -1.625 -0.332 0.546) 1.746 5.900 ( 0.612 0.049 -3.236) 3.294 6.074 ( -1.122 0.481 -10.155) 10.228 6.917 ( -0.783 5.247 -0.248) 5.310 7.027 ( -0.956 8.070 -1.580) 8.278 7.245 ( 1.853 -5.329 6.365) 8.506 7.472 ( -2.874 -10.990 4.683) 12.287 8.073 ( 1.371 13.750 13.070) 19.020 9.086 ( 2.640 -6.216 2.596) 7.236 10.787 ( -2.070 8.962 -0.500) 9.212 11.150 ( 1.276 -5.018 13.136) 14.119 13.595 ( 0.074 -4.307 -0.041) 4.308 13.729 ( 4.294 0.570 -0.124) 4.334 14.592 ( -4.220 2.158 -8.039) 9.332 15.299 ( -0.049 -0.646 -2.081) 2.179 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -3.755 1.550 1.902) 4.485 1.110 ( -1.022 4.803 2.456) 5.491 1.156 ( -1.161 -0.888 -3.841) 4.110 1.266 ( 0.865 -3.025 -1.055) 3.318 1.478 ( 1.731 3.848 2.877) 5.107 1.623 ( 2.792 -3.333 3.918) 5.853 2.329 ( -6.739 9.613 4.423) 12.546 2.529 ( -1.046 2.037 6.603) 6.989 2.551 ( -2.995 7.666 3.849) 9.086 2.731 ( 0.276 3.313 4.440) 5.547 2.807 ( -2.141 4.472 8.249) 9.625 3.575 ( -1.467 -2.499 -2.462) 3.803 4.759 ( 1.925 -0.548 0.807) 2.158 4.884 ( -0.640 1.944 0.603) 2.134 4.960 ( 1.622 -1.251 0.947) 2.257 5.807 ( -0.811 -0.157 -0.708) 1.087 5.837 ( 0.048 -0.232 -3.593) 3.600 6.008 ( -0.007 -1.535 -2.826) 3.216 6.977 ( -2.353 3.164 -1.620) 4.263 7.095 ( 1.283 3.769 1.058) 4.120 7.242 ( -0.215 -0.680 2.031) 2.153 7.429 ( -0.348 -7.436 3.281) 8.135 8.395 ( 0.765 13.295 13.975) 19.304 8.969 ( 5.494 -8.520 0.862) 10.175 10.913 ( -2.459 8.111 -0.984) 8.532 11.194 ( 2.865 -5.753 9.423) 11.406 13.564 ( 0.097 -2.526 1.866) 3.141 13.674 ( 6.079 0.709 0.641) 6.154 14.580 ( -6.952 0.942 -8.294) 10.863 15.270 ( -0.492 -0.485 -1.918) 2.039 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -2.169 -0.000 -2.169) 3.067 1.115 ( -1.930 0.000 -1.930) 2.729 1.192 ( 0.350 -0.000 0.350) 0.494 1.205 ( 0.076 0.000 0.076) 0.108 1.528 ( 3.188 0.000 3.188) 4.509 1.586 ( 2.485 -0.000 2.485) 3.515 2.503 ( -0.118 0.000 -0.118) 0.167 2.534 ( -0.186 -0.000 -0.186) 0.263 2.652 ( 1.645 0.000 1.645) 2.326 2.777 ( 1.712 0.000 1.712) 2.422 2.911 ( 4.950 0.000 4.950) 7.001 3.540 ( -7.555 -0.000 -7.555) 10.685 4.749 ( 1.782 0.000 1.782) 2.520 4.917 ( 0.609 0.000 0.609) 0.861 4.933 ( 0.879 -0.000 0.879) 1.243 5.798 ( -1.288 0.000 -1.288) 1.822 5.826 ( -0.589 -0.000 -0.589) 0.833 5.975 ( 0.240 0.000 0.240) 0.340 7.002 ( -2.750 0.000 -2.750) 3.889 7.114 ( 2.257 -0.000 2.257) 3.192 7.263 ( -0.749 0.000 -0.749) 1.059 7.399 ( 2.109 -0.000 2.109) 2.983 8.616 ( 8.089 0.000 8.089) 11.440 8.831 ( 2.388 -0.000 2.388) 3.378 10.980 ( -1.910 0.000 -1.910) 2.702 11.191 ( 5.675 -0.000 5.675) 8.026 13.565 ( 1.538 0.000 1.538) 2.175 13.638 ( 3.674 -0.000 3.674) 5.196 14.579 ( -8.114 0.000 -8.114) 11.475 15.258 ( -1.251 0.000 -1.251) 1.769 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 2.112 5.179) 5.593 0.974 ( -0.000 4.812 4.685) 6.716 1.161 ( 0.000 -0.681 -4.331) 4.384 1.339 ( 0.000 -2.267 -0.451) 2.312 1.408 ( -0.000 3.039 0.333) 3.057 1.745 ( -0.000 -3.010 10.444) 10.869 2.014 ( -0.000 5.443 5.723) 7.898 2.211 ( -0.000 12.154 6.154) 13.623 2.227 ( -0.000 15.940 7.076) 17.440 2.672 ( -0.000 0.680 8.539) 8.566 2.687 ( -0.000 1.849 11.064) 11.218 3.770 ( 0.000 -8.910 2.661) 9.299 4.796 ( 0.000 -0.347 -0.432) 0.554 4.822 ( -0.000 1.736 -0.367) 1.774 5.008 ( -0.000 -0.960 2.381) 2.567 5.808 ( -0.000 -0.644 1.634) 1.756 5.842 ( 0.000 0.003 -6.864) 6.864 5.926 ( -0.000 5.766 -3.784) 6.896 6.860 ( -0.000 2.782 0.274) 2.796 6.914 ( -0.000 7.002 0.796) 7.047 7.467 ( 0.000 -10.244 8.051) 13.029 7.615 ( 0.000 -9.128 2.395) 9.437 8.053 ( -0.000 14.482 11.600) 18.555 9.241 ( 0.000 -6.817 6.249) 9.248 10.672 ( -0.000 6.716 -0.350) 6.726 11.405 ( -0.000 -6.564 15.096) 16.461 13.657 ( 0.000 -4.729 0.746) 4.787 13.743 ( -0.000 0.825 -0.465) 0.947 14.402 ( 0.000 5.072 -10.829) 11.958 15.274 ( 0.000 -0.215 -2.687) 2.696 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -1.727 0.981 2.352) 3.078 1.075 ( -0.519 4.365 2.481) 5.048 1.109 ( -0.371 -0.347 -3.614) 3.650 1.300 ( 0.310 -3.014 -0.479) 3.067 1.461 ( 0.392 4.802 1.270) 4.982 1.774 ( 2.522 -5.710 6.049) 8.692 2.189 ( -4.488 9.175 3.485) 10.792 2.459 ( -1.842 12.328 6.299) 13.966 2.524 ( -5.268 10.475 8.228) 14.324 2.745 ( -1.637 -0.526 2.983) 3.443 2.822 ( 0.461 3.225 6.775) 7.518 3.613 ( 2.627 -9.281 -6.682) 11.734 4.790 ( 0.825 -0.059 0.758) 1.122 4.855 ( -0.751 2.613 0.552) 2.774 5.008 ( 1.061 -1.744 1.335) 2.439 5.784 ( -0.225 0.936 -2.942) 3.095 5.812 ( 0.426 -0.765 0.732) 1.141 5.968 ( -1.506 2.443 -1.065) 3.061 6.899 ( -2.383 1.877 -0.963) 3.183 7.017 ( -0.036 8.253 0.576) 8.273 7.389 ( 4.310 -8.538 4.621) 10.622 7.549 ( -1.481 -8.902 2.019) 9.248 8.377 ( -0.874 14.729 11.415) 18.655 9.184 ( 3.879 -10.423 5.119) 12.243 10.775 ( -2.320 8.250 -0.456) 8.582 11.446 ( 3.182 -9.148 10.790) 14.499 13.633 ( 0.365 -3.074 3.256) 4.493 13.731 ( 3.586 1.212 0.567) 3.828 14.353 ( -5.088 3.928 -11.516) 13.188 15.242 ( -0.268 -0.124 -2.408) 2.425 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -1.579 0.265 -0.383) 1.646 1.074 ( -0.804 0.011 -2.052) 2.204 1.155 ( -0.887 3.948 1.216) 4.226 1.248 ( 0.775 -3.662 -0.430) 3.767 1.540 ( 0.754 5.652 2.141) 6.091 1.712 ( 3.911 -6.668 3.231) 8.379 2.393 ( -4.892 9.422 1.352) 10.702 2.602 ( 0.124 -6.112 0.798) 6.165 2.671 ( 0.425 5.487 3.912) 6.752 2.819 ( 2.297 1.230 2.936) 3.926 2.969 ( -4.737 5.940 5.704) 9.501 3.382 ( -0.808 -5.592 -11.006) 12.371 4.791 ( 1.371 -0.041 1.534) 2.057 4.910 ( -0.842 2.654 1.377) 3.106 4.975 ( 1.695 -2.427 0.271) 2.973 5.780 ( -0.166 0.149 -0.227) 0.319 5.807 ( 0.207 0.619 -0.345) 0.739 5.984 ( -0.139 -0.032 -0.036) 0.147 6.934 ( -3.896 -0.056 -1.570) 4.201 7.112 ( 1.769 7.800 0.647) 8.024 7.303 ( 2.521 -5.412 1.892) 6.263 7.479 ( 0.723 -6.440 1.086) 6.571 8.673 ( -0.082 13.135 8.688) 15.748 9.021 ( 7.575 -13.045 2.754) 15.334 10.893 ( -3.209 6.039 -0.643) 6.869 11.382 ( 6.223 -7.671 5.755) 11.432 13.623 ( 3.837 -0.598 1.735) 4.254 13.730 ( 2.058 -0.521 5.158) 5.578 14.342 ( -8.650 3.054 -10.860) 14.216 15.225 ( -0.935 0.217 -1.566) 1.837 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.964 -0.574 -1.753) 2.081 1.097 ( -2.610 0.621 -0.458) 2.722 1.182 ( 1.615 -4.288 -0.307) 4.592 1.221 ( -1.190 3.411 0.478) 3.644 1.585 ( 2.755 -2.733 1.353) 4.110 1.648 ( 2.793 1.912 1.971) 3.917 2.443 ( 3.437 -11.222 -3.026) 12.120 2.532 ( -0.855 5.285 0.006) 5.353 2.689 ( 6.645 -4.424 1.455) 8.114 2.787 ( 1.995 -0.113 -1.126) 2.294 2.969 ( 6.640 -8.832 0.781) 11.077 3.410 ( -10.565 7.920 -2.314) 13.405 4.791 ( 1.308 -0.144 1.260) 1.822 4.921 ( 1.537 -2.727 -0.143) 3.134 4.963 ( -0.187 1.972 1.087) 2.259 5.788 ( -0.692 0.417 0.281) 0.856 5.807 ( -0.543 0.339 -0.901) 1.105 5.984 ( -0.069 0.151 0.250) 0.300 6.951 ( -4.073 -2.288 -1.194) 4.822 7.172 ( 3.455 3.736 2.498) 5.668 7.237 ( 1.157 -2.110 -1.696) 2.944 7.420 ( 2.830 -0.548 0.120) 2.885 8.740 ( 11.460 -14.402 2.606) 18.589 8.914 ( 0.639 10.585 2.735) 10.951 10.947 ( -2.966 -2.880 -0.737) 4.199 11.287 ( 9.227 0.694 2.133) 9.496 13.582 ( 4.299 0.977 0.227) 4.414 13.768 ( 0.934 -1.835 5.179) 5.574 14.379 ( -9.988 2.145 -6.637) 12.182 15.234 ( -1.717 0.619 -0.600) 1.921 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 2.649 -1.717 -0.000) 3.157 1.098 ( 2.845 -5.075 -0.000) 5.818 1.138 ( -3.188 1.191 0.000) 3.404 1.276 ( -1.247 2.836 0.000) 3.098 1.504 ( 2.276 -4.719 -0.000) 5.239 1.663 ( 5.014 3.388 0.000) 6.052 2.222 ( 6.630 -10.990 -0.000) 12.835 2.505 ( 7.272 -10.401 -0.000) 12.691 2.517 ( 4.664 -4.289 -0.000) 6.337 2.734 ( 1.881 -4.794 -0.000) 5.150 2.773 ( 10.218 -6.410 -0.000) 12.063 3.572 ( -1.511 6.661 0.000) 6.831 4.788 ( 0.470 0.211 0.000) 0.516 4.873 ( 0.888 -2.312 -0.000) 2.476 4.985 ( 0.862 0.969 0.000) 1.297 5.792 ( 0.900 0.581 0.000) 1.072 5.839 ( -4.885 0.403 0.000) 4.902 6.002 ( -2.858 0.002 0.000) 2.858 6.947 ( -2.954 -4.193 -0.000) 5.128 7.120 ( -0.274 -8.886 -0.000) 8.890 7.243 ( 5.568 8.608 0.000) 10.252 7.407 ( 4.511 5.910 0.000) 7.435 8.417 ( 13.119 -15.774 -0.000) 20.516 9.040 ( 1.974 9.111 0.000) 9.323 10.882 ( -1.463 -9.930 -0.000) 10.037 11.230 ( 11.403 6.863 0.000) 13.309 13.565 ( 2.033 2.509 0.000) 3.229 13.772 ( 0.446 -1.496 -0.000) 1.561 14.471 ( -9.369 0.136 0.000) 9.370 15.263 ( -2.172 0.793 0.000) 2.312 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.000 0.344 2.176) 2.203 1.056 ( -0.000 2.992 2.179) 3.701 1.070 ( 0.000 -0.040 -2.977) 2.977 1.331 ( 0.000 -2.499 -0.260) 2.513 1.416 ( -0.000 4.299 0.297) 4.309 1.935 ( 0.000 -6.007 5.608) 8.218 2.107 ( -0.000 5.697 2.282) 6.137 2.375 ( -0.000 13.310 6.447) 14.789 2.397 ( -0.000 14.315 6.327) 15.651 2.807 ( 0.000 -4.273 2.743) 5.077 2.875 ( -0.000 1.191 4.634) 4.784 3.642 ( 0.000 -8.345 -9.707) 12.801 4.798 ( -0.000 0.606 0.405) 0.729 4.822 ( -0.000 2.546 0.219) 2.555 5.054 ( 0.000 -1.943 1.405) 2.397 5.755 ( -0.000 0.775 0.213) 0.804 5.843 ( -0.000 -1.061 1.171) 1.580 5.911 ( -0.000 3.496 0.046) 3.497 6.864 ( -0.000 0.582 0.121) 0.594 6.938 ( -0.000 6.423 0.950) 6.492 7.590 ( 0.000 -10.084 2.818) 10.470 7.652 ( 0.000 -7.930 0.819) 7.972 8.313 ( -0.000 13.919 8.769) 16.451 9.392 ( 0.000 -8.649 5.601) 10.304 10.666 ( -0.000 6.509 -0.205) 6.512 11.710 ( 0.000 -9.937 9.688) 13.878 13.709 ( -0.000 -0.954 3.878) 3.993 13.734 ( -0.000 1.370 -0.279) 1.398 14.132 ( 0.000 3.867 -11.198) 11.847 15.212 ( 0.000 0.133 -2.195) 2.199 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.172 0.024 -0.771) 0.791 1.050 ( -0.726 0.085 -0.083) 0.735 1.114 ( -0.530 3.387 0.810) 3.522 1.293 ( 0.166 -3.321 -0.141) 3.328 1.486 ( -0.049 6.259 0.647) 6.293 1.879 ( 3.064 -7.770 2.484) 8.714 2.238 ( -3.712 8.915 0.898) 9.698 2.586 ( 0.282 12.302 3.535) 12.803 2.698 ( -5.144 4.189 4.982) 8.297 2.764 ( -5.552 2.286 -0.605) 6.034 2.905 ( 3.092 1.280 0.783) 3.436 3.409 ( 2.805 -10.623 -6.602) 12.818 4.811 ( 0.514 0.801 0.619) 1.135 4.871 ( -1.250 3.340 0.526) 3.604 5.029 ( 1.212 -2.763 0.435) 3.048 5.774 ( -0.085 0.830 0.645) 1.054 5.826 ( 1.667 -1.138 0.340) 2.047 5.958 ( -1.526 2.273 -0.101) 2.739 6.882 ( -2.784 -0.208 -0.389) 2.819 7.032 ( 0.659 8.176 0.405) 8.212 7.458 ( 4.874 -8.681 1.309) 10.041 7.577 ( -1.288 -8.498 0.481) 8.609 8.574 ( -1.327 14.367 4.487) 15.109 9.289 ( 4.550 -12.456 2.776) 13.548 10.767 ( -2.475 7.729 -0.171) 8.117 11.629 ( 4.586 -11.803 4.089) 13.307 13.697 ( 5.706 0.981 0.819) 5.848 13.814 ( -1.996 -0.309 7.565) 7.830 14.070 ( -5.910 4.022 -11.548) 13.582 15.197 ( -0.439 0.314 -1.101) 1.226 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.384 -0.030 -0.000) 0.385 1.066 ( -1.580 0.124 0.000) 1.585 1.169 ( -1.004 3.533 0.000) 3.673 1.244 ( 0.774 -3.872 -0.000) 3.948 1.568 ( 0.389 6.368 0.000) 6.379 1.756 ( 4.086 -7.421 -0.000) 8.472 2.407 ( -4.483 9.124 0.000) 10.165 2.594 ( 1.599 -11.262 -0.000) 11.375 2.732 ( -0.328 7.361 0.000) 7.368 2.837 ( 7.381 -1.251 -0.000) 7.486 3.100 ( -14.442 13.556 0.000) 19.808 3.181 ( 4.832 -12.260 -0.000) 13.177 4.813 ( 1.013 0.258 0.000) 1.045 4.930 ( -1.272 3.013 0.000) 3.270 4.977 ( 1.819 -3.088 -0.000) 3.584 5.787 ( 0.183 0.808 0.000) 0.829 5.799 ( 1.043 -0.434 -0.000) 1.129 5.986 ( -0.278 0.468 0.000) 0.545 6.914 ( -4.282 -1.257 -0.000) 4.463 7.121 ( 2.031 8.871 0.000) 9.100 7.324 ( 3.448 -6.469 -0.000) 7.330 7.490 ( 0.820 -6.524 -0.000) 6.576 8.781 ( -0.590 13.537 0.000) 13.550 9.061 ( 8.590 -14.905 -0.000) 17.203 10.885 ( -3.497 5.233 0.000) 6.294 11.452 ( 7.595 -8.286 -0.000) 11.240 13.639 ( 6.157 0.776 -0.000) 6.206 13.848 ( 1.210 -2.929 -0.000) 3.169 14.160 ( -10.994 5.122 0.000) 12.128 15.205 ( -1.122 0.525 0.000) 1.239 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.000 0.148 0.000) 0.148 1.049 ( 0.000 -0.108 0.000) 0.108 1.081 ( -0.000 2.484 0.000) 2.484 1.327 ( 0.000 -2.500 0.000) 2.500 1.420 ( -0.000 4.949 0.000) 4.949 2.005 ( 0.000 -6.946 0.000) 6.946 2.133 ( -0.000 5.640 0.000) 5.640 2.462 ( -0.000 14.081 0.000) 14.081 2.482 ( -0.000 14.180 0.000) 14.180 2.830 ( 0.000 -6.964 0.000) 6.964 2.924 ( -0.000 0.597 0.000) 0.597 3.497 ( 0.000 -7.638 0.000) 7.638 4.804 ( -0.000 1.087 0.000) 1.087 4.826 ( -0.000 2.871 0.000) 2.871 5.071 ( 0.000 -2.362 0.000) 2.362 5.772 ( -0.000 0.421 0.000) 0.421 5.858 ( 0.000 -1.210 0.000) 1.210 5.911 ( -0.000 2.801 0.000) 2.801 6.866 ( 0.000 -0.263 0.000) 0.263 6.951 ( -0.000 6.361 0.000) 6.361 7.621 ( 0.000 -9.400 0.000) 9.400 7.661 ( 0.000 -7.749 0.000) 7.749 8.423 ( -0.000 13.120 0.000) 13.120 9.466 ( 0.000 -9.239 0.000) 9.239 10.663 ( -0.000 6.434 0.000) 6.434 11.831 ( 0.000 -11.664 0.000) 11.664 13.731 ( -0.000 1.586 0.000) 1.586 13.811 ( -0.000 6.787 -0.000) 6.787 13.936 ( 0.000 -2.441 0.000) 2.441 15.184 ( -0.000 0.311 0.000) 0.311 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 0.191 1.106) 1.122 1.068 ( -0.000 -0.080 -2.329) 2.330 1.145 ( -0.000 4.202 1.184) 4.366 1.256 ( -0.000 -3.560 -0.514) 3.597 1.554 ( -0.000 6.817 1.764) 7.042 1.766 ( -0.000 -7.519 3.482) 8.286 2.318 ( 0.000 11.105 2.007) 11.285 2.601 ( -0.000 -4.599 1.846) 4.956 2.709 ( 0.000 11.887 8.745) 14.758 2.758 ( -0.000 4.465 0.905) 4.556 2.934 ( 0.000 5.307 2.917) 6.056 3.392 ( -0.000 -11.728 -10.666) 15.853 4.811 ( -0.000 0.400 1.202) 1.267 4.897 ( 0.000 3.484 1.015) 3.629 4.999 ( 0.000 -2.648 0.292) 2.664 5.782 ( -0.000 1.157 -0.077) 1.159 5.813 ( 0.000 -1.321 0.746) 1.517 5.976 ( 0.000 1.506 -0.140) 1.513 6.885 ( -0.000 1.101 -1.987) 2.272 7.134 ( -0.000 9.170 0.852) 9.209 7.347 ( 0.000 -9.992 2.962) 10.421 7.470 ( -0.000 -5.119 1.159) 5.249 8.681 ( -0.000 16.315 8.265) 18.290 9.116 ( 0.000 -13.733 3.593) 14.196 10.853 ( -0.000 7.435 -0.929) 7.493 11.460 ( -0.000 -8.581 7.140) 11.163 13.673 ( -0.000 -1.791 7.137) 7.358 13.781 ( 0.000 2.502 0.324) 2.523 14.206 ( 0.000 1.203 -12.318) 12.376 15.213 ( 0.000 -0.125 -1.748) 1.752 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.374 0.000 -0.374) 0.528 1.051 ( -0.593 0.000 -0.593) 0.839 1.203 ( 0.095 -0.000 0.095) 0.134 1.205 ( -0.047 0.000 -0.047) 0.067 1.632 ( 1.088 0.000 1.088) 1.539 1.714 ( 2.036 -0.000 2.036) 2.879 2.482 ( -0.592 0.000 -0.592) 0.837 2.486 ( -0.960 -0.000 -0.960) 1.358 2.786 ( 3.164 0.000 3.164) 4.474 2.892 ( 2.585 0.000 2.585) 3.656 3.043 ( 0.750 0.000 0.750) 1.061 3.160 ( -7.069 -0.000 -7.069) 9.997 4.822 ( 0.904 0.000 0.904) 1.278 4.952 ( 0.521 0.000 0.521) 0.737 4.958 ( 0.086 -0.000 0.086) 0.121 5.792 ( 0.791 -0.000 0.791) 1.119 5.805 ( -0.134 0.000 -0.134) 0.189 5.988 ( 0.097 0.000 0.097) 0.138 6.879 ( -1.645 0.000 -1.645) 2.326 7.237 ( 1.962 -0.000 1.962) 2.775 7.259 ( 0.179 0.000 0.179) 0.253 7.448 ( 0.124 0.000 0.124) 0.176 8.931 ( 3.884 0.000 3.884) 5.492 8.954 ( 1.917 -0.000 1.917) 2.711 10.898 ( -1.101 0.000 -1.101) 1.557 11.444 ( 3.545 -0.000 3.545) 5.013 13.718 ( 5.115 0.000 5.115) 7.234 13.797 ( 2.126 -0.000 2.126) 3.007 14.128 ( -9.303 0.000 -9.303) 13.157 15.202 ( -0.787 0.000 -0.787) 1.112 ======================= 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 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 0.155 0.000) 0.155 1.045 ( 0.000 -0.130 0.000) 0.130 1.158 ( -0.000 3.765 0.000) 3.765 1.250 ( 0.000 -3.747 0.000) 3.747 1.577 ( -0.000 7.641 0.000) 7.641 1.812 ( 0.000 -8.470 0.000) 8.470 2.340 ( -0.000 10.833 0.000) 10.833 2.609 ( 0.000 -10.983 0.000) 10.983 2.783 ( -0.000 8.124 0.000) 8.124 2.849 ( -0.000 17.191 0.000) 17.191 2.938 ( -0.000 0.369 0.000) 0.369 3.233 ( 0.000 -14.211 0.000) 14.211 4.828 ( -0.000 0.657 0.000) 0.657 4.911 ( -0.000 3.963 0.000) 3.963 5.001 ( 0.000 -3.427 0.000) 3.427 5.789 ( -0.000 1.088 0.000) 1.088 5.822 ( 0.000 -1.594 0.000) 1.594 5.976 ( -0.000 1.915 0.000) 1.915 6.860 ( 0.000 -0.163 0.000) 0.163 7.145 ( -0.000 9.453 0.000) 9.453 7.382 ( 0.000 -10.214 0.000) 10.214 7.481 ( 0.000 -5.232 0.000) 5.232 8.783 ( -0.000 16.308 0.000) 16.308 9.167 ( 0.000 -15.144 0.000) 15.144 10.841 ( -0.000 6.498 0.000) 6.498 11.548 ( 0.000 -9.169 0.000) 9.169 13.785 ( -0.000 2.910 0.000) 2.910 13.863 ( 0.000 -3.430 0.000) 3.430 13.951 ( -0.000 3.585 0.000) 3.585 15.191 ( -0.000 0.180 0.000) 0.180 =================== 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 92.712 92.712 92.712 0.000 -0.000 -0.000 3/30000 20.0 15.847 15.847 15.847 0.000 -0.000 -0.000 3/30000 30.0 7.675 7.675 7.675 0.000 -0.000 -0.000 3/30000 40.0 5.165 5.165 5.165 0.000 -0.000 -0.000 3/30000 50.0 3.974 3.974 3.974 0.000 -0.000 -0.000 3/30000 60.0 3.277 3.277 3.277 0.000 -0.000 -0.000 3/30000 70.0 2.821 2.821 2.821 0.000 -0.000 -0.000 3/30000 80.0 2.497 2.497 2.497 0.000 -0.000 -0.000 3/30000 90.0 2.253 2.253 2.253 0.000 -0.000 -0.000 3/30000 100.0 2.061 2.061 2.061 0.000 -0.000 -0.000 3/30000 110.0 1.904 1.904 1.904 0.000 -0.000 -0.000 3/30000 120.0 1.772 1.772 1.772 0.000 -0.000 -0.000 3/30000 130.0 1.659 1.659 1.659 0.000 -0.000 -0.000 3/30000 140.0 1.560 1.560 1.560 0.000 -0.000 -0.000 3/30000 150.0 1.472 1.472 1.472 0.000 -0.000 -0.000 3/30000 160.0 1.394 1.394 1.394 0.000 -0.000 -0.000 3/30000 170.0 1.324 1.324 1.324 0.000 -0.000 -0.000 3/30000 180.0 1.260 1.260 1.260 0.000 -0.000 -0.000 3/30000 190.0 1.202 1.202 1.202 0.000 -0.000 -0.000 3/30000 200.0 1.149 1.149 1.149 0.000 -0.000 -0.000 3/30000 210.0 1.101 1.101 1.101 0.000 -0.000 -0.000 3/30000 220.0 1.056 1.056 1.056 0.000 -0.000 -0.000 3/30000 230.0 1.015 1.015 1.015 0.000 -0.000 -0.000 3/30000 240.0 0.976 0.976 0.976 0.000 -0.000 -0.000 3/30000 250.0 0.941 0.941 0.941 0.000 -0.000 -0.000 3/30000 260.0 0.907 0.907 0.907 0.000 -0.000 -0.000 3/30000 270.0 0.876 0.876 0.876 0.000 -0.000 -0.000 3/30000 280.0 0.847 0.847 0.847 0.000 -0.000 -0.000 3/30000 290.0 0.820 0.820 0.820 0.000 -0.000 -0.000 3/30000 300.0 0.795 0.795 0.795 0.000 -0.000 -0.000 3/30000 310.0 0.771 0.771 0.771 0.000 -0.000 -0.000 3/30000 320.0 0.748 0.748 0.748 0.000 -0.000 -0.000 3/30000 330.0 0.726 0.726 0.726 0.000 -0.000 -0.000 3/30000 340.0 0.706 0.706 0.706 0.000 -0.000 -0.000 3/30000 350.0 0.687 0.687 0.687 0.000 -0.000 -0.000 3/30000 360.0 0.669 0.669 0.669 0.000 -0.000 -0.000 3/30000 370.0 0.652 0.652 0.652 0.000 -0.000 -0.000 3/30000 380.0 0.635 0.635 0.635 0.000 -0.000 -0.000 3/30000 390.0 0.620 0.620 0.620 0.000 -0.000 -0.000 3/30000 400.0 0.605 0.605 0.605 0.000 -0.000 -0.000 3/30000 410.0 0.591 0.591 0.591 0.000 -0.000 -0.000 3/30000 420.0 0.577 0.577 0.577 0.000 -0.000 -0.000 3/30000 430.0 0.564 0.564 0.564 0.000 -0.000 -0.000 3/30000 440.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/30000 450.0 0.540 0.540 0.540 0.000 -0.000 -0.000 3/30000 460.0 0.528 0.528 0.528 0.000 -0.000 -0.000 3/30000 470.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/30000 480.0 0.507 0.507 0.507 0.000 -0.000 -0.000 3/30000 490.0 0.497 0.497 0.497 0.000 -0.000 -0.000 3/30000 500.0 0.487 0.487 0.487 0.000 -0.000 -0.000 3/30000 510.0 0.478 0.478 0.478 0.000 -0.000 -0.000 3/30000 520.0 0.469 0.469 0.469 0.000 -0.000 -0.000 3/30000 530.0 0.460 0.460 0.460 0.000 -0.000 -0.000 3/30000 540.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/30000 550.0 0.444 0.444 0.444 0.000 -0.000 -0.000 3/30000 560.0 0.436 0.436 0.436 0.000 -0.000 -0.000 3/30000 570.0 0.429 0.429 0.429 0.000 -0.000 -0.000 3/30000 580.0 0.422 0.422 0.422 0.000 -0.000 -0.000 3/30000 590.0 0.415 0.415 0.415 0.000 -0.000 -0.000 3/30000 600.0 0.408 0.408 0.408 0.000 -0.000 -0.000 3/30000 610.0 0.401 0.401 0.401 0.000 -0.000 -0.000 3/30000 620.0 0.395 0.395 0.395 0.000 -0.000 -0.000 3/30000 630.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/30000 640.0 0.383 0.383 0.383 0.000 -0.000 -0.000 3/30000 650.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/30000 660.0 0.371 0.371 0.371 0.000 -0.000 -0.000 3/30000 670.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/30000 680.0 0.361 0.361 0.361 0.000 -0.000 -0.000 3/30000 690.0 0.355 0.355 0.355 0.000 -0.000 -0.000 3/30000 700.0 0.350 0.350 0.350 0.000 -0.000 -0.000 3/30000 710.0 0.346 0.346 0.346 0.000 -0.000 -0.000 3/30000 720.0 0.341 0.341 0.341 0.000 -0.000 -0.000 3/30000 730.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/30000 740.0 0.332 0.332 0.332 0.000 -0.000 -0.000 3/30000 750.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/30000 760.0 0.323 0.323 0.323 0.000 -0.000 -0.000 3/30000 770.0 0.319 0.319 0.319 0.000 -0.000 -0.000 3/30000 780.0 0.315 0.315 0.315 0.000 -0.000 -0.000 3/30000 790.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/30000 800.0 0.307 0.307 0.307 0.000 -0.000 -0.000 3/30000 810.0 0.303 0.303 0.303 0.000 -0.000 -0.000 3/30000 820.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/30000 830.0 0.296 0.296 0.296 0.000 -0.000 -0.000 3/30000 840.0 0.293 0.293 0.293 0.000 -0.000 -0.000 3/30000 850.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/30000 860.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/30000 870.0 0.283 0.283 0.283 0.000 -0.000 -0.000 3/30000 880.0 0.279 0.279 0.279 0.000 -0.000 -0.000 3/30000 890.0 0.276 0.276 0.276 0.000 -0.000 -0.000 3/30000 900.0 0.273 0.273 0.273 0.000 -0.000 -0.000 3/30000 910.0 0.270 0.270 0.270 0.000 -0.000 -0.000 3/30000 920.0 0.267 0.267 0.267 0.000 -0.000 -0.000 3/30000 930.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/30000 940.0 0.262 0.262 0.262 0.000 -0.000 -0.000 3/30000 950.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/30000 960.0 0.256 0.256 0.256 0.000 -0.000 -0.000 3/30000 970.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/30000 980.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/30000 990.0 0.249 0.249 0.249 0.000 -0.000 -0.000 3/30000 1000.0 0.246 0.246 0.246 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 2026-01-09 04:52:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|