----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:51:04]------------------------- 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 4.072126949999999 4.072126949999999 b 4.072126949999999 0.000000000000000 4.072126949999999 c 4.072126949999999 4.072126949999999 0.000000000000000 Atomic positions (fractional): *1 F 0.77626038147565 0.22373961852436 0.22373961852436 18.998 2 F 0.22373961852435 0.22373961852435 0.77626038147565 18.998 3 F 0.77626038147565 0.77626038147565 0.22373961852435 18.998 4 F 0.22373961852435 0.77626038147565 0.22373961852435 18.998 5 F 0.22373961852435 0.77626038147565 0.77626038147565 18.998 6 F 0.77626038147565 0.22373961852435 0.77626038147565 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.144253899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144253899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.144253899999999 Atomic positions (fractional): *1 F 0.22373961852436 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.72373961852435 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.77626038147565 18.998 > 3 4 F 0.50000000000000 0.72373961852435 0.00000000000000 18.998 > 4 5 F 0.77626038147565 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.27626038147565 0.00000000000000 18.998 > 6 7 F 0.22373961852436 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.22373961852436 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.27626038147565 18.998 > 3 10 F 0.50000000000000 0.22373961852436 0.50000000000000 18.998 > 4 11 F 0.77626038147565 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.77626038147565 0.50000000000000 18.998 > 6 13 F 0.72373961852435 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.22373961852436 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.27626038147565 18.998 > 3 16 F 0.00000000000000 0.72373961852435 0.50000000000000 18.998 > 4 17 F 0.27626038147565 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.27626038147565 0.50000000000000 18.998 > 6 19 F 0.72373961852435 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.72373961852435 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.77626038147565 18.998 > 3 22 F 0.00000000000000 0.22373961852436 0.00000000000000 18.998 > 4 23 F 0.27626038147565 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.77626038147565 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 8 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 8 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.144253899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144253899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.144253899999999 Atomic positions (fractional): *1 F 0.22373961852436 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.72373961852435 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.77626038147565 18.998 > 3 4 F 0.50000000000000 0.72373961852435 0.00000000000000 18.998 > 4 5 F 0.77626038147565 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.27626038147565 0.00000000000000 18.998 > 6 7 F 0.22373961852436 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.22373961852436 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.27626038147565 18.998 > 3 10 F 0.50000000000000 0.22373961852436 0.50000000000000 18.998 > 4 11 F 0.77626038147565 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.77626038147565 0.50000000000000 18.998 > 6 13 F 0.72373961852435 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.22373961852436 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.27626038147565 18.998 > 3 16 F 0.00000000000000 0.72373961852435 0.50000000000000 18.998 > 4 17 F 0.27626038147565 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.27626038147565 0.50000000000000 18.998 > 6 19 F 0.72373961852435 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.72373961852435 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.77626038147565 18.998 > 3 22 F 0.00000000000000 0.22373961852436 0.00000000000000 18.998 > 4 23 F 0.27626038147565 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.77626038147565 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 8 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 8 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 -------------------------- Born effective charges -------------------------- 1 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 2 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 3 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 4 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 5 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 6 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 7 Na 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 8 Al 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 9 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 10 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 ---------------------------------------------------------------------------- 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: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) 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 2026-01-07 21:51:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:51:06]------------------------- 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 4.072126949999999 4.072126949999999 b 4.072126949999999 0.000000000000000 4.072126949999999 c 4.072126949999999 4.072126949999999 0.000000000000000 Atomic positions (fractional): 1 F 0.77626038147565 0.22373961852436 0.22373961852436 18.998 2 F 0.22373961852435 0.22373961852435 0.77626038147565 18.998 3 F 0.77626038147565 0.77626038147565 0.22373961852435 18.998 4 F 0.22373961852435 0.77626038147565 0.22373961852435 18.998 5 F 0.22373961852435 0.77626038147565 0.77626038147565 18.998 6 F 0.77626038147565 0.22373961852435 0.77626038147565 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.144253899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144253899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.144253899999999 Atomic positions (fractional): 1 F 0.22373961852436 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.72373961852435 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.77626038147565 18.998 > 3 4 F 0.50000000000000 0.72373961852435 0.00000000000000 18.998 > 4 5 F 0.77626038147565 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.27626038147565 0.00000000000000 18.998 > 6 7 F 0.22373961852436 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.22373961852436 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.27626038147565 18.998 > 3 10 F 0.50000000000000 0.22373961852436 0.50000000000000 18.998 > 4 11 F 0.77626038147565 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.77626038147565 0.50000000000000 18.998 > 6 13 F 0.72373961852435 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.22373961852436 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.27626038147565 18.998 > 3 16 F 0.00000000000000 0.72373961852435 0.50000000000000 18.998 > 4 17 F 0.27626038147565 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.27626038147565 0.50000000000000 18.998 > 6 19 F 0.72373961852435 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.72373961852435 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.77626038147565 18.998 > 3 22 F 0.00000000000000 0.22373961852436 0.00000000000000 18.998 > 4 23 F 0.27626038147565 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.77626038147565 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 29 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 29 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 -------------------------- Born effective charges -------------------------- 1 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 2 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 3 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 4 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 5 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 6 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 7 Na 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 8 Al 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 9 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 10 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000013 (xyz) 0.00000013 (xyz) 0.00000013 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:51:08]------------------------- 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 4.072126949999999 4.072126949999999 b 4.072126949999999 0.000000000000000 4.072126949999999 c 4.072126949999999 4.072126949999999 0.000000000000000 Atomic positions (fractional): 1 F 0.77626038147565 0.22373961852436 0.22373961852436 18.998 2 F 0.22373961852435 0.22373961852435 0.77626038147565 18.998 3 F 0.77626038147565 0.77626038147565 0.22373961852435 18.998 4 F 0.22373961852435 0.77626038147565 0.22373961852435 18.998 5 F 0.22373961852435 0.77626038147565 0.77626038147565 18.998 6 F 0.77626038147565 0.22373961852435 0.77626038147565 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.144253899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.144253899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.144253899999999 Atomic positions (fractional): 1 F 0.22373961852436 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.72373961852435 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.77626038147565 18.998 > 3 4 F 0.50000000000000 0.72373961852435 0.00000000000000 18.998 > 4 5 F 0.77626038147565 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.27626038147565 0.00000000000000 18.998 > 6 7 F 0.22373961852436 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.22373961852436 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.27626038147565 18.998 > 3 10 F 0.50000000000000 0.22373961852436 0.50000000000000 18.998 > 4 11 F 0.77626038147565 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.77626038147565 0.50000000000000 18.998 > 6 13 F 0.72373961852435 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.22373961852436 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.27626038147565 18.998 > 3 16 F 0.00000000000000 0.72373961852435 0.50000000000000 18.998 > 4 17 F 0.27626038147565 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.27626038147565 0.50000000000000 18.998 > 6 19 F 0.72373961852435 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.72373961852435 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.77626038147565 18.998 > 3 22 F 0.00000000000000 0.22373961852436 0.00000000000000 18.998 > 4 23 F 0.27626038147565 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.77626038147565 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 29 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 29 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 0.0000000 0.0000000 0.0000000 2.0106746 -------------------------- Born effective charges -------------------------- 1 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 2 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 3 F -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 4 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 5 F -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 0.0000000 0.0000000 0.0000000 -0.9070969 6 F -0.9070969 0.0000000 0.0000000 0.0000000 -1.2369582 0.0000000 0.0000000 0.0000000 -0.9070969 7 Na 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 0.0000000 0.0000000 0.0000000 1.0788552 8 Al 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 0.0000000 0.0000000 0.0000000 2.6514168 9 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 10 K 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 0.0000000 0.0000000 0.0000000 1.1860160 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (xyz) 0.00000013 (xyz) 0.00000013 (xzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 11 11 11 ] 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: 0.81, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 56 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 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 11.411 ( 0.000 0.000 0.000) 0.000 11.411 ( 0.000 0.000 0.000) 0.000 11.411 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 17.303 ( 0.000 0.000 0.000) 0.000 17.303 ( 0.000 0.000 0.000) 0.000 17.303 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -19.322 19.322 19.322) 33.467 0.657 ( -19.322 19.322 19.322) 33.467 1.009 ( -29.633 29.633 29.633) 51.325 1.862 ( -5.015 5.015 5.015) 8.687 1.873 ( -5.614 5.614 5.614) 9.724 1.873 ( -5.614 5.614 5.614) 9.724 3.726 ( 1.422 -1.422 -1.422) 2.463 3.738 ( 0.800 -0.800 -0.800) 1.385 3.738 ( 0.800 -0.800 -0.800) 1.385 3.849 ( -1.024 1.024 1.024) 1.773 3.849 ( -1.024 1.024 1.024) 1.773 4.969 ( 1.738 -1.738 -1.738) 3.010 5.916 ( 0.645 -0.645 -0.645) 1.117 5.951 ( -1.389 1.389 1.389) 2.406 5.951 ( -1.389 1.389 1.389) 2.406 6.827 ( 0.542 -0.542 -0.542) 0.939 6.827 ( 0.542 -0.542 -0.542) 0.939 8.106 ( 6.093 -6.093 -6.093) 10.554 9.178 ( 1.152 -1.152 -1.152) 1.995 9.178 ( 1.152 -1.152 -1.152) 1.995 9.285 ( -4.683 4.683 4.683) 8.111 11.338 ( 3.481 -3.481 -3.481) 6.029 11.338 ( 3.481 -3.481 -3.481) 6.029 11.714 ( -0.738 0.738 0.738) 1.279 11.817 ( -3.942 3.942 3.942) 6.827 11.817 ( -3.942 3.942 3.942) 6.827 16.289 ( 0.118 -0.118 -0.118) 0.205 17.291 ( 0.743 -0.743 -0.743) 1.286 17.291 ( 0.743 -0.743 -0.743) 1.286 19.433 ( 1.197 -1.197 -1.197) 2.072 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -18.008 18.008 18.008) 31.191 1.284 ( -18.008 18.008 18.008) 31.191 1.966 ( -27.212 27.212 27.212) 47.133 2.084 ( -7.753 7.753 7.753) 13.428 2.118 ( -8.463 8.463 8.463) 14.659 2.118 ( -8.463 8.463 8.463) 14.659 3.667 ( 1.893 -1.893 -1.893) 3.278 3.697 ( 1.691 -1.691 -1.691) 2.929 3.697 ( 1.691 -1.691 -1.691) 2.929 3.896 ( -1.694 1.694 1.694) 2.934 3.896 ( -1.694 1.694 1.694) 2.934 4.888 ( 2.924 -2.924 -2.924) 5.065 5.885 ( 1.165 -1.165 -1.165) 2.019 6.015 ( -2.347 2.347 2.347) 4.065 6.015 ( -2.347 2.347 2.347) 4.065 6.799 ( 1.098 -1.098 -1.098) 1.902 6.799 ( 1.098 -1.098 -1.098) 1.902 7.843 ( 9.223 -9.223 -9.223) 15.975 9.123 ( 2.040 -2.040 -2.040) 3.533 9.123 ( 2.040 -2.040 -2.040) 3.533 9.472 ( -6.028 6.028 6.028) 10.440 11.221 ( 3.196 -3.196 -3.196) 5.536 11.221 ( 3.196 -3.196 -3.196) 5.536 11.749 ( -1.266 1.266 1.266) 2.193 11.957 ( -4.131 4.131 4.131) 7.155 11.957 ( -4.131 4.131 4.131) 7.155 16.284 ( 0.218 -0.218 -0.218) 0.378 17.256 ( 1.281 -1.281 -1.281) 2.218 17.256 ( 1.281 -1.281 -1.281) 2.218 19.378 ( 2.023 -2.023 -2.023) 3.504 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -15.709 15.709 15.709) 27.209 1.852 ( -15.709 15.709 15.709) 27.209 2.351 ( -7.787 7.787 7.787) 13.488 2.406 ( -8.265 8.265 8.265) 14.315 2.406 ( -8.265 8.265 8.265) 14.315 2.801 ( -21.992 21.992 21.992) 38.092 3.616 ( 0.865 -0.865 -0.865) 1.498 3.624 ( 2.700 -2.700 -2.700) 4.676 3.624 ( 2.700 -2.700 -2.700) 4.676 3.956 ( -1.797 1.797 1.797) 3.113 3.956 ( -1.797 1.797 1.797) 3.113 4.791 ( 2.477 -2.477 -2.477) 4.290 5.841 ( 1.402 -1.402 -1.402) 2.429 6.101 ( -2.636 2.636 2.636) 4.566 6.101 ( -2.636 2.636 2.636) 4.566 6.754 ( 1.583 -1.583 -1.583) 2.743 6.754 ( 1.583 -1.583 -1.583) 2.743 7.506 ( 10.642 -10.642 -10.642) 18.433 9.048 ( 2.301 -2.301 -2.301) 3.986 9.048 ( 2.301 -2.301 -2.301) 3.986 9.667 ( -5.377 5.377 5.377) 9.314 11.132 ( 2.080 -2.080 -2.080) 3.602 11.132 ( 2.080 -2.080 -2.080) 3.602 11.795 ( -1.413 1.413 1.413) 2.448 12.082 ( -3.290 3.290 3.290) 5.698 12.082 ( -3.290 3.290 3.290) 5.698 16.275 ( 0.267 -0.267 -0.267) 0.462 17.209 ( 1.440 -1.440 -1.440) 2.495 17.209 ( 1.440 -1.440 -1.440) 2.495 19.305 ( 2.216 -2.216 -2.216) 3.838 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -12.130 12.130 12.130) 21.010 2.322 ( -12.130 12.130 12.130) 21.010 2.581 ( -5.651 5.651 5.651) 9.789 2.646 ( -5.733 5.733 5.733) 9.930 2.646 ( -5.733 5.733 5.733) 9.930 3.372 ( -10.823 10.823 10.823) 18.746 3.518 ( 3.492 -3.492 -3.492) 6.048 3.518 ( 3.492 -3.492 -3.492) 6.048 3.632 ( -2.212 2.212 2.212) 3.832 4.010 ( -1.330 1.330 1.330) 2.304 4.010 ( -1.330 1.330 1.330) 2.304 4.761 ( -1.248 1.248 1.248) 2.161 5.796 ( 1.184 -1.184 -1.184) 2.051 6.184 ( -2.206 2.206 2.206) 3.821 6.184 ( -2.206 2.206 2.206) 3.821 6.697 ( 1.673 -1.673 -1.673) 2.897 6.697 ( 1.673 -1.673 -1.673) 2.897 7.152 ( 10.049 -10.049 -10.049) 17.405 8.978 ( 1.761 -1.761 -1.761) 3.050 8.978 ( 1.761 -1.761 -1.761) 3.050 9.820 ( -3.645 3.645 3.645) 6.313 11.080 ( 1.053 -1.053 -1.053) 1.824 11.080 ( 1.053 -1.053 -1.053) 1.824 11.838 ( -1.106 1.106 1.106) 1.916 12.173 ( -2.087 2.087 2.087) 3.615 12.173 ( -2.087 2.087 2.087) 3.615 16.267 ( 0.226 -0.226 -0.226) 0.391 17.165 ( 1.134 -1.134 -1.134) 1.965 17.165 ( 1.134 -1.134 -1.134) 1.965 19.238 ( 1.702 -1.702 -1.702) 2.948 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( -5.880 5.880 5.880) 10.184 2.636 ( -5.880 5.880 5.880) 10.184 2.713 ( -2.062 2.062 2.062) 3.571 2.769 ( -1.455 1.455 1.455) 2.521 2.769 ( -1.455 1.455 1.455) 2.521 3.411 ( 2.243 -2.243 -2.243) 3.886 3.411 ( 2.243 -2.243 -2.243) 3.886 3.544 ( -1.668 1.668 1.668) 2.890 3.724 ( -1.638 1.638 1.638) 2.836 4.041 ( -0.483 0.483 0.483) 0.837 4.041 ( -0.483 0.483 0.483) 0.837 4.854 ( -2.791 2.791 2.791) 4.833 5.767 ( 0.471 -0.471 -0.471) 0.815 6.239 ( -0.934 0.934 0.934) 1.618 6.239 ( -0.934 0.934 0.934) 1.618 6.653 ( 0.807 -0.807 -0.807) 1.397 6.653 ( 0.807 -0.807 -0.807) 1.397 6.886 ( 4.778 -4.778 -4.778) 8.276 8.937 ( 0.648 -0.648 -0.648) 1.122 8.937 ( 0.648 -0.648 -0.648) 1.122 9.904 ( -1.286 1.286 1.286) 2.228 11.058 ( 0.308 -0.308 -0.308) 0.534 11.058 ( 0.308 -0.308 -0.308) 0.534 11.865 ( -0.419 0.419 0.419) 0.725 12.220 ( -0.715 0.715 0.715) 1.238 12.220 ( -0.715 0.715 0.715) 1.238 16.261 ( 0.089 -0.089 -0.089) 0.155 17.138 ( 0.431 -0.431 -0.431) 0.746 17.138 ( 0.431 -0.431 -0.431) 0.746 19.197 ( 0.637 -0.637 -0.637) 1.103 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 -0.000 29.624) 29.624 0.670 ( 0.000 -0.000 29.624) 29.624 1.256 ( 0.000 -0.000 54.194) 54.194 1.783 ( 0.000 -0.000 0.797) 0.797 1.956 ( 0.000 -0.000 15.138) 15.138 1.956 ( 0.000 -0.000 15.138) 15.138 3.703 ( -0.000 0.000 -4.240) 4.240 3.741 ( -0.000 0.000 -0.970) 0.970 3.741 ( -0.000 0.000 -0.970) 0.970 3.814 ( -0.000 0.000 -1.567) 1.567 3.814 ( -0.000 0.000 -1.567) 1.567 5.100 ( 0.000 -0.000 8.693) 8.693 5.943 ( 0.000 -0.000 1.391) 1.391 5.943 ( 0.000 -0.000 1.391) 1.391 5.945 ( 0.000 -0.000 1.570) 1.570 6.828 ( -0.000 0.000 -0.679) 0.679 6.828 ( -0.000 0.000 -0.679) 0.679 8.009 ( -0.000 0.000 -17.883) 17.883 9.162 ( -0.000 0.000 -3.117) 3.117 9.162 ( -0.000 0.000 -3.117) 3.117 9.229 ( 0.000 -0.000 2.734) 2.734 11.423 ( 0.000 -0.000 1.016) 1.016 11.423 ( 0.000 -0.000 1.016) 1.016 11.649 ( -0.000 0.000 -1.124) 1.124 11.734 ( -0.000 0.000 -0.048) 0.048 11.919 ( 0.000 -0.000 12.554) 12.554 16.288 ( -0.000 0.000 -0.398) 0.398 17.312 ( 0.000 -0.000 0.787) 0.787 17.312 ( 0.000 -0.000 0.787) 0.787 19.366 ( -0.000 0.000 -7.824) 7.824 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -11.563 11.563 24.654) 29.584 1.184 ( -14.309 14.309 24.529) 31.798 1.887 ( -7.887 7.887 1.209) 11.220 1.961 ( -10.787 10.787 46.112) 48.570 2.179 ( -2.465 2.465 18.444) 18.770 2.181 ( -2.706 2.706 18.265) 18.661 3.638 ( 0.590 -0.590 -5.942) 6.001 3.715 ( 1.062 -1.062 -1.514) 2.132 3.719 ( 0.888 -0.888 -1.014) 1.615 3.814 ( -1.975 1.975 -2.378) 3.668 3.843 ( -3.917 3.917 -2.704) 6.165 5.092 ( 9.001 -9.001 10.855) 16.730 5.918 ( 1.979 -1.979 0.809) 2.913 5.979 ( -1.548 1.548 1.842) 2.861 6.012 ( -2.139 2.139 3.198) 4.402 6.806 ( 0.929 -0.929 -1.138) 1.738 6.811 ( 0.709 -0.709 -0.899) 1.346 7.773 ( 0.842 -0.842 -22.293) 22.325 9.110 ( 0.788 -0.788 -4.392) 4.531 9.177 ( -0.346 0.346 -1.912) 1.973 9.296 ( -6.304 6.304 -0.042) 8.915 11.316 ( 7.642 -7.642 3.165) 11.262 11.366 ( 5.151 -5.151 1.800) 7.504 11.702 ( -3.086 3.086 -0.129) 4.366 11.810 ( -5.632 5.632 -0.401) 7.975 12.072 ( 0.358 -0.358 14.362) 14.371 16.281 ( 0.032 -0.032 -0.777) 0.778 17.285 ( 2.663 -2.663 1.015) 3.901 17.307 ( 1.375 -1.375 1.071) 2.220 19.294 ( -2.339 2.339 -10.744) 11.241 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -13.673 13.673 18.964) 27.083 1.767 ( -14.223 14.223 21.344) 29.328 2.134 ( -11.829 11.829 2.170) 16.869 2.448 ( -2.950 2.950 17.701) 18.186 2.450 ( -3.127 3.127 17.001) 17.567 2.703 ( -14.089 14.089 34.600) 39.927 3.554 ( 0.263 -0.263 -6.988) 6.998 3.658 ( 2.267 -2.267 -2.291) 3.941 3.683 ( 1.645 -1.645 -0.128) 2.330 3.846 ( -3.516 3.516 -3.004) 5.809 3.909 ( -4.754 4.754 -3.119) 7.412 4.980 ( 10.482 -10.482 9.128) 17.409 5.876 ( 2.277 -2.277 0.399) 3.245 6.047 ( -2.538 2.538 1.841) 4.034 6.103 ( -2.234 2.234 3.868) 4.994 6.762 ( 1.321 -1.321 -2.168) 2.861 6.776 ( 1.452 -1.452 -1.057) 2.310 7.485 ( 3.017 -3.017 -20.818) 21.250 9.035 ( 1.079 -1.079 -4.944) 5.174 9.128 ( 3.339 -3.339 0.218) 4.727 9.468 ( -10.154 10.154 -4.225) 14.968 11.207 ( 6.100 -6.100 5.218) 10.082 11.271 ( 5.324 -5.324 2.659) 7.985 11.765 ( -2.226 2.226 0.939) 3.285 11.938 ( -6.192 6.192 -0.966) 8.809 12.207 ( 1.718 -1.718 13.525) 13.742 16.270 ( -0.032 0.032 -1.160) 1.161 17.235 ( 2.754 -2.754 1.209) 4.078 17.276 ( 2.427 -2.427 1.147) 3.620 19.222 ( -2.454 2.454 -11.682) 12.187 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -12.632 12.632 12.580) 21.850 2.276 ( -11.123 11.123 18.471) 24.262 2.431 ( -10.877 10.877 4.251) 15.958 2.674 ( -1.665 1.665 12.488) 12.708 2.682 ( -1.790 1.790 13.973) 14.200 3.286 ( -8.834 8.834 16.834) 20.963 3.489 ( -1.804 1.804 -3.986) 4.733 3.563 ( 3.431 -3.431 -3.208) 5.817 3.652 ( 1.532 -1.532 1.507) 2.639 3.900 ( -4.289 4.289 -3.121) 6.821 3.994 ( -5.019 5.019 -0.193) 7.101 4.849 ( 7.428 -7.428 4.337) 11.365 5.829 ( 2.195 -2.195 0.438) 3.135 6.126 ( -2.792 2.792 1.270) 4.148 6.188 ( -1.711 1.711 3.087) 3.923 6.702 ( 1.152 -1.152 -3.325) 3.703 6.725 ( 1.964 -1.964 -0.887) 2.916 7.190 ( 5.217 -5.217 -14.617) 16.374 8.962 ( 0.636 -0.636 -4.410) 4.501 9.049 ( 3.778 -3.778 0.463) 5.363 9.630 ( -9.649 9.649 -6.821) 15.255 11.160 ( 4.632 -4.632 7.627) 10.054 11.191 ( 4.581 -4.581 2.749) 7.038 11.820 ( -1.535 1.535 1.233) 2.496 12.058 ( -5.458 5.458 -1.139) 7.803 12.292 ( 3.052 -3.052 11.101) 11.911 16.258 ( -0.198 0.198 -1.414) 1.441 17.196 ( 2.400 -2.400 2.437) 4.178 17.229 ( 2.818 -2.818 0.991) 4.106 19.149 ( -2.814 2.814 -11.529) 12.196 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -9.537 9.537 5.549) 14.584 2.656 ( -5.732 5.732 13.850) 16.048 2.679 ( -5.314 5.314 5.683) 9.422 2.785 ( 0.814 -0.814 5.840) 5.952 2.825 ( 0.486 -0.486 8.430) 8.458 3.345 ( -0.087 0.087 -6.527) 6.528 3.444 ( 3.349 -3.349 -3.284) 5.763 3.624 ( -2.729 2.729 3.664) 5.322 3.653 ( 0.562 -0.562 2.772) 2.883 3.964 ( -4.069 4.069 -2.355) 6.218 4.121 ( -0.936 0.936 7.241) 7.361 4.777 ( -1.203 1.203 -3.813) 4.175 5.793 ( 1.630 -1.630 0.970) 2.501 6.189 ( -2.284 2.284 -0.558) 3.278 6.238 ( -0.679 0.679 0.664) 1.167 6.651 ( 0.085 -0.085 -2.388) 2.391 6.677 ( 1.684 -1.684 0.148) 2.386 6.954 ( 5.473 -5.473 -4.958) 9.192 8.916 ( -0.349 0.349 -2.913) 2.954 8.981 ( 2.679 -2.679 0.751) 3.862 9.737 ( -7.785 7.785 -9.175) 14.332 11.125 ( 3.602 -3.602 1.821) 5.410 11.164 ( 3.998 -3.998 10.012) 11.498 11.857 ( -0.713 0.713 0.721) 1.239 12.154 ( -3.999 3.999 -0.741) 5.704 12.317 ( 4.030 -4.030 7.587) 9.489 16.249 ( -0.439 0.439 -1.419) 1.549 17.178 ( 2.368 -2.368 0.651) 3.411 17.185 ( 2.091 -2.091 4.597) 5.466 19.097 ( -3.762 3.762 -10.613) 11.872 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -3.320 3.320 1.070) 4.815 2.689 ( 6.070 -6.070 -3.119) 9.133 2.755 ( 2.261 -2.261 1.801) 3.670 2.822 ( 5.330 -5.330 1.215) 7.635 2.863 ( 1.983 -1.983 7.150) 7.681 3.308 ( -3.005 3.005 -3.928) 5.788 3.389 ( -0.899 0.899 0.356) 1.320 3.648 ( -2.082 2.082 -5.392) 6.143 3.674 ( 3.607 -3.607 6.588) 8.331 4.023 ( -2.615 2.615 -0.858) 3.797 4.128 ( 5.287 -5.287 3.050) 8.075 4.786 ( -3.901 3.901 -7.615) 9.404 5.782 ( 0.692 -0.692 1.741) 1.998 6.218 ( -1.763 1.763 -1.867) 3.115 6.229 ( 0.551 -0.551 -2.382) 2.506 6.651 ( -0.516 0.516 0.591) 0.939 6.663 ( 0.440 -0.440 1.611) 1.727 6.872 ( 0.097 -0.097 3.136) 3.139 8.914 ( -1.423 1.423 -1.021) 2.257 8.954 ( 0.971 -0.971 1.888) 2.335 9.769 ( -5.255 5.255 -11.252) 13.485 11.071 ( 2.239 -2.239 0.327) 3.183 11.199 ( 3.991 -3.991 11.904) 13.174 11.866 ( 0.142 -0.142 -0.418) 0.463 12.216 ( -1.849 1.849 -0.038) 2.615 12.284 ( 4.488 -4.488 3.626) 7.309 16.246 ( -0.670 0.670 -1.154) 1.493 17.143 ( 1.175 -1.175 0.237) 1.679 17.204 ( 1.938 -1.938 6.806) 7.338 19.085 ( -4.995 4.995 -9.094) 11.515 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 11.071 -11.071 -10.108) 18.636 2.552 ( 12.633 -12.633 -3.853) 18.277 2.648 ( 6.321 -6.321 -3.357) 9.549 2.729 ( 2.740 -2.740 -0.813) 3.959 2.773 ( 8.550 -8.550 0.068) 12.092 3.368 ( -3.085 3.085 -2.311) 4.937 3.469 ( -3.576 3.576 2.591) 5.683 3.582 ( 4.915 -4.915 -5.213) 8.689 3.647 ( 1.754 -1.754 3.412) 4.218 3.987 ( 4.312 -4.312 -6.471) 8.891 4.053 ( -0.177 0.177 0.435) 0.502 4.781 ( -0.595 0.595 0.091) 0.847 5.801 ( -0.238 0.238 2.335) 2.359 6.169 ( 1.313 -1.313 -4.055) 4.460 6.222 ( 0.456 -0.456 -0.939) 1.139 6.680 ( -1.245 1.245 1.546) 2.343 6.689 ( -0.801 0.801 1.960) 2.264 7.016 ( -8.034 8.034 4.750) 12.314 8.954 ( -2.268 2.268 0.610) 3.265 8.982 ( -0.416 0.416 4.071) 4.113 9.721 ( -2.522 2.522 -12.907) 13.391 11.037 ( 0.363 -0.363 -0.952) 1.082 11.249 ( 4.071 -4.071 13.146) 14.352 11.842 ( 0.756 -0.756 -1.876) 2.160 12.202 ( 4.496 -4.496 0.006) 6.358 12.231 ( 0.757 -0.757 0.527) 1.193 16.252 ( -0.783 0.783 -0.734) 1.329 17.134 ( -0.357 0.357 -0.118) 0.519 17.246 ( 1.892 -1.892 7.986) 8.422 19.117 ( -5.990 5.990 -7.174) 11.101 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 15.163 -15.163 -13.157) 25.159 2.152 ( 17.666 -17.666 -5.814) 25.651 2.426 ( 8.407 -8.407 -5.951) 13.295 2.527 ( 10.822 -10.822 -3.943) 15.805 2.600 ( 7.986 -7.986 -0.760) 11.320 3.112 ( 19.959 -19.959 -9.979) 29.938 3.519 ( -3.819 3.819 -2.261) 5.855 3.575 ( -3.401 3.401 1.827) 5.145 3.670 ( 0.052 -0.052 3.667) 3.668 3.856 ( -0.154 0.154 -8.074) 8.077 4.038 ( 2.139 -2.139 0.876) 3.149 4.838 ( -0.569 0.569 6.945) 6.991 5.840 ( -0.767 0.767 2.478) 2.705 6.089 ( 1.609 -1.609 -4.198) 4.775 6.172 ( 3.107 -3.107 -0.385) 4.410 6.734 ( -1.409 1.409 1.367) 2.417 6.736 ( -1.795 1.795 1.706) 3.058 7.295 ( -12.873 12.873 2.133) 18.329 9.023 ( -2.688 2.688 1.429) 4.062 9.057 ( -0.821 0.821 6.592) 6.693 9.599 ( -0.085 0.085 -13.878) 13.879 11.040 ( -1.898 1.898 -1.401) 3.028 11.311 ( 3.692 -3.692 13.705) 14.666 11.793 ( 0.903 -0.903 -3.422) 3.653 12.088 ( 4.342 -4.342 -2.572) 6.658 12.192 ( 3.351 -3.351 0.666) 4.786 16.264 ( -0.727 0.727 -0.332) 1.080 17.155 ( -1.677 1.677 -0.301) 2.391 17.292 ( 1.805 -1.805 7.377) 7.806 19.187 ( -6.260 6.260 -5.065) 10.200 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 18.440 -18.440 -11.883) 28.658 1.653 ( 21.273 -21.273 -4.915) 30.483 2.165 ( 8.848 -8.848 -5.009) 13.478 2.232 ( 10.856 -10.856 -4.250) 15.931 2.369 ( 11.573 -11.573 -0.449) 16.373 2.434 ( 29.495 -29.495 -8.941) 42.659 3.596 ( -4.084 4.084 -0.565) 5.804 3.657 ( -2.642 2.642 0.768) 3.814 3.711 ( -0.409 0.409 2.417) 2.485 3.800 ( -1.513 1.513 -5.691) 6.080 3.983 ( 3.346 -3.346 0.613) 4.771 4.934 ( -0.718 0.718 6.482) 6.561 5.884 ( -0.807 0.807 2.015) 2.316 6.010 ( 1.599 -1.599 -3.129) 3.860 6.087 ( 3.862 -3.862 -0.294) 5.470 6.778 ( -1.434 1.434 0.602) 2.116 6.788 ( -1.329 1.329 1.067) 2.161 7.614 ( -14.043 14.043 0.275) 19.861 9.098 ( -2.531 2.531 1.158) 3.762 9.154 ( -0.090 0.090 8.451) 8.452 9.426 ( 1.558 -1.558 -13.409) 13.589 11.094 ( -4.155 4.155 -0.918) 5.947 11.389 ( 2.606 -2.606 12.525) 13.056 11.729 ( 0.578 -0.578 -4.957) 5.024 11.958 ( 4.224 -4.224 -3.130) 6.744 12.099 ( 5.453 -5.453 0.396) 7.721 16.276 ( -0.541 0.541 -0.071) 0.768 17.198 ( -2.340 2.340 -0.256) 3.320 17.324 ( 1.513 -1.513 4.687) 5.152 19.277 ( -5.535 5.535 -2.782) 8.307 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 20.734 -20.734 0.000) 29.322 1.114 ( 23.854 -23.854 0.000) 33.734 1.652 ( 34.833 -34.833 0.000) 49.262 1.949 ( 7.289 -7.289 0.000) 10.308 1.981 ( 8.696 -8.696 0.000) 12.298 2.097 ( 11.925 -11.925 0.000) 16.864 3.677 ( -3.200 3.200 0.000) 4.525 3.711 ( -1.805 1.805 0.000) 2.552 3.735 ( -0.538 0.538 0.000) 0.761 3.799 ( -1.364 1.364 0.000) 1.929 3.912 ( 3.189 -3.189 0.000) 4.510 4.989 ( -0.483 0.483 0.000) 0.683 5.914 ( -0.592 0.592 0.000) 0.837 5.957 ( 1.281 -1.281 0.000) 1.812 6.004 ( 3.221 -3.221 0.000) 4.556 6.810 ( -1.111 1.111 0.000) 1.571 6.818 ( -0.827 0.827 0.000) 1.169 7.912 ( -12.080 12.080 0.000) 17.083 9.155 ( -1.866 1.866 0.000) 2.639 9.227 ( 1.018 -1.018 0.000) 1.439 9.267 ( 2.071 -2.071 0.000) 2.928 11.202 ( -5.756 5.756 0.000) 8.140 11.438 ( 1.266 -1.266 0.000) 1.791 11.678 ( 0.109 -0.109 0.000) 0.155 11.847 ( 3.713 -3.713 0.000) 5.251 11.964 ( 6.627 -6.627 0.000) 9.373 16.285 ( -0.312 0.312 0.000) 0.441 17.248 ( -2.182 2.182 0.000) 3.085 17.323 ( 0.960 -0.960 0.000) 1.357 19.367 ( -3.886 3.886 0.000) 5.495 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 -0.000 27.863) 27.863 1.314 ( 0.000 -0.000 27.863) 27.863 1.808 ( 0.000 -0.000 1.322) 1.322 2.379 ( 0.000 -0.000 21.180) 21.180 2.379 ( 0.000 -0.000 21.180) 21.180 2.381 ( 0.000 -0.000 45.960) 45.960 3.569 ( -0.000 0.000 -7.519) 7.519 3.709 ( -0.000 0.000 -1.873) 1.873 3.709 ( -0.000 0.000 -1.873) 1.873 3.759 ( -0.000 0.000 -3.333) 3.333 3.759 ( -0.000 0.000 -3.333) 3.333 5.348 ( 0.000 -0.000 12.112) 12.112 5.987 ( 0.000 -0.000 2.438) 2.438 5.987 ( 0.000 -0.000 2.438) 2.438 5.993 ( 0.000 -0.000 2.614) 2.614 6.810 ( -0.000 0.000 -0.781) 0.781 6.810 ( -0.000 0.000 -0.781) 0.781 7.471 ( -0.000 0.000 -28.642) 28.642 9.062 ( -0.000 0.000 -5.715) 5.715 9.062 ( -0.000 0.000 -5.715) 5.715 9.313 ( 0.000 -0.000 4.613) 4.613 11.455 ( 0.000 -0.000 1.742) 1.742 11.455 ( 0.000 -0.000 1.742) 1.742 11.661 ( 0.000 -0.000 2.472) 2.472 11.733 ( -0.000 0.000 -0.080) 0.080 12.269 ( 0.000 -0.000 18.193) 18.193 16.269 ( -0.000 0.000 -1.443) 1.443 17.337 ( 0.000 -0.000 1.377) 1.377 17.337 ( 0.000 -0.000 1.377) 1.377 19.112 ( -0.000 0.000 -14.616) 14.616 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -5.952 5.952 22.830) 24.332 1.738 ( -9.887 9.887 24.534) 28.238 1.928 ( -8.656 8.656 3.308) 12.681 2.623 ( -0.586 0.586 20.112) 20.129 2.624 ( -0.714 0.714 20.241) 20.267 2.917 ( -4.717 4.717 38.486) 39.060 3.475 ( 0.313 -0.313 -8.316) 8.328 3.671 ( 1.242 -1.242 -2.519) 3.071 3.691 ( -0.051 0.051 -1.399) 1.401 3.742 ( -2.099 2.099 -4.064) 5.033 3.754 ( -3.547 3.547 -5.044) 7.114 5.347 ( 10.206 -10.206 9.516) 17.288 5.950 ( 3.050 -3.050 2.060) 4.780 6.030 ( -1.252 1.252 2.551) 3.105 6.086 ( -2.799 2.799 3.191) 5.084 6.770 ( 2.046 -2.046 -2.715) 3.968 6.793 ( 0.845 -0.845 -0.554) 1.317 7.203 ( -3.764 3.764 -25.589) 26.137 8.988 ( 0.411 -0.411 -6.355) 6.381 9.058 ( -4.856 4.856 -7.350) 10.059 9.355 ( 0.395 -0.395 4.208) 4.245 11.410 ( 5.057 -5.057 4.620) 8.514 11.413 ( 4.548 -4.548 2.327) 6.840 11.732 ( -2.173 2.173 3.160) 4.407 11.800 ( -5.063 5.063 -0.493) 7.178 12.446 ( 2.854 -2.854 18.514) 18.948 16.250 ( -0.104 0.104 -2.057) 2.063 17.323 ( 2.475 -2.475 2.240) 4.155 17.336 ( 1.491 -1.491 1.471) 2.571 18.979 ( -3.575 3.575 -17.031) 17.766 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -9.241 9.241 9.528) 16.173 2.238 ( -11.306 11.306 20.581) 26.062 2.256 ( -11.394 11.394 12.026) 20.106 2.829 ( 0.715 -0.715 15.953) 15.985 2.840 ( 0.191 -0.191 16.538) 16.540 3.352 ( -0.166 0.166 3.686) 3.693 3.424 ( -4.266 4.266 13.659) 14.932 3.596 ( 2.625 -2.625 -3.246) 4.932 3.683 ( -0.026 0.026 0.582) 0.583 3.762 ( -3.966 3.966 -4.520) 7.203 3.815 ( -7.373 7.373 -3.987) 11.163 5.139 ( 13.349 -13.349 1.642) 18.949 5.903 ( 3.104 -3.104 2.036) 4.839 6.092 ( -1.860 1.860 1.899) 3.245 6.175 ( -2.166 2.166 2.273) 3.814 6.671 ( 1.135 -1.135 -7.018) 7.199 6.761 ( 1.620 -1.620 -0.065) 2.291 7.063 ( -2.183 2.183 -12.724) 13.094 8.911 ( 0.109 -0.109 -5.913) 5.915 9.068 ( -2.266 2.266 -6.025) 6.824 9.404 ( -2.862 2.862 -0.217) 4.054 11.332 ( 5.072 -5.072 2.714) 7.668 11.371 ( 4.632 -4.632 8.156) 10.462 11.808 ( -1.352 1.352 3.120) 3.660 11.916 ( -5.851 5.851 -0.944) 8.328 12.547 ( 5.569 -5.569 16.274) 18.080 16.229 ( -0.348 0.348 -2.432) 2.481 17.300 ( 2.635 -2.635 4.484) 5.830 17.305 ( 2.669 -2.669 1.318) 3.998 18.882 ( -5.289 5.289 -18.126) 19.609 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -10.433 10.433 3.702) 15.212 2.624 ( -8.000 8.000 12.533) 16.885 2.667 ( -8.134 8.134 16.136) 19.817 2.924 ( 3.582 -3.582 8.973) 10.304 2.970 ( 2.257 -2.257 11.199) 11.645 3.287 ( 0.218 -0.218 -5.368) 5.377 3.485 ( 3.623 -3.623 -3.690) 6.314 3.585 ( 0.133 -0.133 1.108) 1.124 3.743 ( -0.646 0.646 7.052) 7.111 3.818 ( -5.417 5.417 -4.173) 8.724 4.051 ( -11.215 11.215 6.223) 17.038 4.817 ( 11.021 -11.021 -9.080) 18.038 5.862 ( 2.753 -2.753 2.443) 4.597 6.141 ( -1.481 1.481 -0.386) 2.129 6.223 ( -0.924 0.924 -0.173) 1.318 6.601 ( -1.011 1.011 -4.172) 4.410 6.725 ( 1.880 -1.880 0.916) 2.812 6.990 ( 1.265 -1.265 -2.725) 3.260 8.861 ( -0.867 0.867 -4.407) 4.574 9.031 ( 0.761 -0.761 -2.639) 2.850 9.468 ( -5.622 5.622 -5.960) 9.937 11.248 ( 5.029 -5.029 2.215) 7.449 11.384 ( 3.837 -3.837 10.800) 12.086 11.858 ( -0.357 0.357 2.127) 2.186 12.035 ( -5.575 5.575 -0.843) 7.930 12.560 ( 7.453 -7.453 12.199) 16.121 16.213 ( -0.704 0.704 -2.390) 2.589 17.251 ( 3.152 -3.152 0.969) 4.562 17.312 ( 2.428 -2.428 7.817) 8.538 18.813 ( -6.705 6.705 -17.935) 20.287 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -7.972 7.972 1.474) 11.369 2.823 ( 6.557 -6.557 0.322) 9.278 2.836 ( 0.044 -0.044 7.112) 7.112 2.974 ( -1.707 1.707 10.663) 10.933 2.981 ( 5.361 -5.361 5.104) 9.139 3.241 ( 0.130 -0.130 -1.816) 1.825 3.385 ( 1.250 -1.250 -1.727) 2.471 3.567 ( -0.034 0.034 -2.010) 2.010 3.816 ( 1.412 -1.412 6.632) 6.926 3.907 ( -5.811 5.811 -2.589) 8.616 4.282 ( 3.458 -3.458 4.051) 6.350 4.539 ( -5.059 5.059 -14.264) 15.958 5.838 ( 2.004 -2.004 2.903) 4.057 6.154 ( -1.419 1.419 -1.965) 2.808 6.211 ( 0.397 -0.397 -2.759) 2.816 6.618 ( -2.228 2.228 -0.504) 3.191 6.704 ( 1.338 -1.338 1.828) 2.631 6.947 ( 2.443 -2.443 2.822) 4.461 8.855 ( -2.036 2.036 -2.416) 3.758 8.999 ( 0.726 -0.726 0.735) 1.263 9.508 ( -5.604 5.604 -9.855) 12.647 11.158 ( 4.565 -4.565 1.079) 6.546 11.432 ( 3.597 -3.597 12.293) 13.304 11.868 ( 0.545 -0.545 0.040) 0.771 12.142 ( -4.420 4.420 -0.340) 6.260 12.491 ( 8.294 -8.294 7.372) 13.853 16.209 ( -1.061 1.061 -1.896) 2.418 17.192 ( 2.733 -2.733 0.537) 3.902 17.359 ( 2.773 -2.773 10.555) 11.260 18.789 ( -8.344 8.344 -16.150) 20.001 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 11.268 -11.268 -4.887) 16.668 2.695 ( -1.845 1.845 0.235) 2.620 2.787 ( 7.049 -7.049 0.933) 10.013 2.825 ( 9.920 -9.920 -0.478) 14.037 2.990 ( 7.790 -7.790 3.583) 11.585 3.278 ( -3.648 3.648 0.837) 5.227 3.417 ( -3.129 3.129 1.582) 4.700 3.556 ( 0.089 -0.089 -0.688) 0.699 3.806 ( 5.055 -5.055 3.772) 8.083 4.005 ( -4.114 4.114 -0.706) 5.861 4.027 ( 7.712 -7.712 -11.450) 15.813 4.692 ( -8.148 8.148 0.802) 11.551 5.838 ( 0.965 -0.965 2.895) 3.201 6.154 ( 1.201 -1.201 -3.705) 4.076 6.179 ( -2.378 2.378 -1.309) 3.609 6.664 ( -1.772 1.772 0.248) 2.518 6.705 ( 0.351 -0.351 1.724) 1.794 6.958 ( -0.708 0.708 3.317) 3.465 8.894 ( -2.929 2.929 -0.691) 4.199 9.028 ( -0.622 0.622 4.811) 4.891 9.492 ( -3.988 3.988 -12.145) 13.391 11.074 ( 3.282 -3.282 -0.000) 4.642 11.490 ( 3.753 -3.753 12.640) 13.709 11.834 ( 1.051 -1.051 -2.805) 3.175 12.217 ( -2.297 2.297 0.124) 3.250 12.364 ( 8.112 -8.112 3.045) 11.869 16.218 ( -1.254 1.254 -1.144) 2.111 17.147 ( 1.502 -1.502 0.163) 2.131 17.411 ( 3.334 -3.334 10.311) 11.338 18.831 ( -9.553 9.553 -12.071) 18.117 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 15.148 -15.148 -5.191) 22.043 2.486 ( 15.447 -15.447 -1.703) 21.912 2.591 ( 9.574 -9.574 -1.444) 13.616 2.719 ( 3.077 -3.077 -0.163) 4.355 2.773 ( 12.293 -12.293 -0.037) 17.385 3.365 ( -0.019 0.019 1.888) 1.888 3.453 ( 7.657 -7.657 -4.605) 11.768 3.513 ( -3.638 3.638 1.081) 5.257 3.714 ( 1.898 -1.898 0.145) 2.688 3.811 ( 3.093 -3.093 -4.814) 6.505 4.060 ( -0.923 0.923 0.141) 1.313 4.853 ( -4.007 4.007 3.470) 6.645 5.857 ( -0.082 0.082 2.068) 2.071 6.085 ( 1.589 -1.589 -2.765) 3.563 6.206 ( -0.152 0.152 -0.387) 0.443 6.711 ( -1.956 1.956 0.895) 2.907 6.724 ( -0.625 0.625 0.888) 1.253 7.064 ( -7.352 7.352 0.275) 10.401 8.963 ( -3.331 3.331 0.206) 4.716 9.129 ( -1.326 1.326 8.748) 8.946 9.416 ( -1.806 1.806 -12.782) 13.034 11.021 ( 1.090 -1.090 -0.424) 1.599 11.541 ( 3.853 -3.853 11.174) 12.431 11.764 ( 0.932 -0.932 -5.324) 5.484 12.208 ( 7.232 -7.232 0.260) 10.231 12.241 ( 0.474 -0.474 0.244) 0.713 16.237 ( -1.190 1.190 -0.436) 1.738 17.132 ( -0.126 0.126 -0.036) 0.181 17.430 ( 3.311 -3.311 6.202) 7.771 18.943 ( -9.413 9.413 -6.000) 14.602 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 18.100 -18.100 0.000) 25.598 2.084 ( 19.160 -19.160 0.000) 27.097 2.356 ( 10.140 -10.140 0.000) 14.341 2.482 ( 12.924 -12.924 0.000) 18.278 2.592 ( 8.139 -8.139 0.000) 11.511 2.992 ( 23.608 -23.608 0.000) 33.386 3.490 ( -4.768 4.768 0.000) 6.743 3.596 ( -3.238 3.238 0.000) 4.580 3.727 ( -1.452 1.452 0.000) 2.053 3.738 ( 1.202 -1.202 0.000) 1.700 4.048 ( 1.917 -1.917 0.000) 2.711 4.942 ( -1.986 1.986 0.000) 2.808 5.880 ( -0.729 0.729 0.000) 1.031 6.029 ( 1.775 -1.775 0.000) 2.510 6.168 ( 3.084 -3.084 0.000) 4.362 6.750 ( -1.265 1.265 0.000) 1.789 6.760 ( -1.760 1.760 0.000) 2.489 7.299 ( -13.120 13.120 0.000) 18.555 9.039 ( -3.169 3.169 0.000) 4.481 9.244 ( -0.815 0.815 0.000) 1.153 9.321 ( 0.185 -0.185 0.000) 0.261 11.023 ( -1.640 1.640 0.000) 2.319 11.537 ( 3.307 -3.307 0.000) 4.677 11.703 ( 0.693 -0.693 0.000) 0.980 12.059 ( 5.967 -5.967 0.000) 8.439 12.200 ( 3.269 -3.269 0.000) 4.623 16.259 ( -0.909 0.909 0.000) 1.285 17.152 ( -1.567 1.567 0.000) 2.216 17.399 ( 2.556 -2.556 0.000) 3.615 19.106 ( -7.856 7.856 0.000) 11.110 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 0.000 -0.000 1.414) 1.414 1.906 ( 0.000 -0.000 25.006) 25.006 1.906 ( 0.000 -0.000 25.006) 25.006 2.844 ( 0.000 -0.000 19.390) 19.390 2.844 ( 0.000 -0.000 19.390) 19.390 3.290 ( 0.000 -0.000 35.293) 35.293 3.383 ( -0.000 0.000 -8.813) 8.813 3.643 ( -0.000 0.000 -5.006) 5.006 3.643 ( -0.000 0.000 -5.006) 5.006 3.679 ( -0.000 0.000 -2.844) 2.844 3.679 ( -0.000 0.000 -2.844) 2.844 5.547 ( 0.000 -0.000 2.609) 2.609 6.045 ( 0.000 -0.000 2.662) 2.662 6.045 ( 0.000 -0.000 2.662) 2.662 6.055 ( 0.000 -0.000 2.806) 2.806 6.799 ( -0.000 0.000 -0.005) 0.005 6.799 ( -0.000 0.000 -0.005) 0.005 6.833 ( -0.000 0.000 -25.131) 25.131 8.916 ( -0.000 0.000 -7.057) 7.057 8.916 ( -0.000 0.000 -7.057) 7.057 9.424 ( 0.000 -0.000 5.040) 5.040 11.497 ( 0.000 -0.000 1.928) 1.928 11.497 ( 0.000 -0.000 1.928) 1.928 11.731 ( -0.000 0.000 -0.088) 0.088 11.766 ( 0.000 -0.000 6.781) 6.781 12.702 ( 0.000 -0.000 19.973) 19.973 16.221 ( -0.000 0.000 -2.740) 2.740 17.371 ( 0.000 -0.000 1.576) 1.576 17.371 ( 0.000 -0.000 1.576) 1.576 18.733 ( -0.000 0.000 -18.699) 18.699 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -5.777 5.777 2.141) 8.447 2.248 ( -6.165 6.165 21.323) 23.036 2.262 ( -7.248 7.248 22.158) 24.415 3.032 ( 1.100 -1.100 15.577) 15.655 3.036 ( 0.690 -0.690 15.776) 15.806 3.286 ( -0.026 0.026 -8.020) 8.020 3.585 ( -0.136 0.136 -5.852) 5.855 3.605 ( -1.158 1.158 -0.963) 1.900 3.644 ( -1.789 1.789 5.108) 5.701 3.653 ( -0.707 0.707 -3.054) 3.214 3.691 ( -2.364 2.364 15.545) 15.900 5.387 ( 10.277 -10.277 -8.499) 16.836 6.006 ( 3.395 -3.395 2.774) 5.545 6.084 ( -0.859 0.859 2.029) 2.364 6.144 ( -2.549 2.549 1.809) 4.033 6.591 ( 0.674 -0.674 -10.820) 10.862 6.793 ( 0.881 -0.881 0.603) 1.384 6.874 ( -4.997 4.997 -2.985) 7.671 8.839 ( -0.163 0.163 -6.643) 6.647 8.885 ( -4.032 4.032 -7.635) 9.529 9.453 ( 2.033 -2.033 4.193) 5.084 11.464 ( 4.002 -4.002 2.101) 6.038 11.503 ( 1.304 -1.304 3.465) 3.925 11.789 ( -4.498 4.498 -0.419) 6.375 11.849 ( 0.022 -0.022 7.076) 7.076 12.867 ( 4.742 -4.742 18.338) 19.526 16.191 ( -0.252 0.252 -3.021) 3.042 17.370 ( 1.621 -1.621 1.422) 2.697 17.382 ( 0.589 -0.589 3.070) 3.182 18.562 ( -3.480 3.480 -19.497) 20.108 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -9.879 9.879 1.679) 14.071 2.621 ( -7.077 7.077 17.335) 20.017 2.670 ( -8.082 8.082 17.697) 21.067 3.104 ( 3.765 -3.765 5.091) 7.366 3.151 ( 2.416 -2.416 10.580) 11.118 3.235 ( -0.668 0.668 -0.710) 1.182 3.506 ( 1.828 -1.828 -5.007) 5.635 3.592 ( -1.142 1.142 -3.906) 4.226 3.657 ( -3.557 3.557 -4.303) 6.620 3.714 ( -5.361 5.361 -0.764) 7.620 3.972 ( -2.774 2.774 16.505) 16.965 4.976 ( 13.283 -13.283 -15.013) 24.047 5.964 ( 3.295 -3.295 3.263) 5.688 6.116 ( -0.662 0.662 0.281) 0.977 6.194 ( -1.192 1.192 -0.543) 1.771 6.530 ( -1.428 1.428 -3.059) 3.665 6.776 ( 1.488 -1.488 1.257) 2.451 6.948 ( -3.127 3.127 -0.357) 4.437 8.785 ( -1.017 1.017 -5.041) 5.242 8.906 ( -4.942 4.942 -7.275) 10.088 9.433 ( 2.586 -2.586 1.908) 4.125 11.386 ( 4.981 -4.981 1.936) 7.306 11.530 ( 0.740 -0.740 5.518) 5.616 11.899 ( -5.623 5.623 -0.628) 7.977 11.908 ( 1.211 -1.211 5.520) 5.780 12.896 ( 8.735 -8.735 14.016) 18.683 16.168 ( -0.659 0.659 -2.756) 2.910 17.332 ( 2.896 -2.896 1.057) 4.230 17.435 ( 0.005 -0.005 7.741) 7.741 18.444 ( -5.892 5.892 -20.269) 21.915 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( -10.334 10.334 0.997) 14.649 2.908 ( -2.915 2.915 11.637) 12.346 2.934 ( 0.485 -0.485 4.427) 4.480 3.048 ( 0.902 -0.902 4.564) 4.739 3.159 ( 4.844 -4.844 5.136) 8.562 3.258 ( 0.924 -0.924 3.128) 3.390 3.402 ( 2.532 -2.532 -3.495) 5.003 3.585 ( -0.110 0.110 0.770) 0.785 3.724 ( -6.622 6.622 -3.748) 10.087 3.855 ( -4.643 4.643 3.265) 7.333 4.187 ( -7.622 7.622 2.405) 11.044 4.509 ( 12.879 -12.879 -13.805) 22.854 5.932 ( 2.991 -2.991 3.517) 5.501 6.121 ( -0.247 0.247 -0.811) 0.883 6.186 ( 0.142 -0.142 -2.685) 2.693 6.559 ( -2.373 2.373 -0.401) 3.380 6.757 ( 1.595 -1.595 1.517) 2.718 7.001 ( -0.565 0.565 2.049) 2.199 8.777 ( -2.176 2.176 -2.844) 4.190 8.941 ( -4.255 4.255 -4.320) 7.408 9.390 ( 1.301 -1.301 -1.471) 2.356 11.286 ( 5.459 -5.459 1.166) 7.807 11.588 ( 0.321 -0.321 6.639) 6.654 11.912 ( 2.506 -2.506 2.540) 4.360 12.021 ( -5.731 5.731 -0.392) 8.115 12.799 ( 10.813 -10.813 8.285) 17.392 16.162 ( -1.135 1.135 -1.950) 2.525 17.269 ( 3.412 -3.412 0.603) 4.863 17.540 ( 1.375 -1.375 12.427) 12.578 18.384 ( -9.132 9.132 -19.473) 23.366 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( -7.602 7.602 0.365) 10.758 2.786 ( 9.329 -9.329 -1.790) 13.314 2.958 ( 5.656 -5.656 3.232) 8.627 3.045 ( 8.493 -8.493 0.882) 12.044 3.130 ( 0.478 -0.478 2.750) 2.831 3.252 ( 0.963 -0.963 1.239) 1.842 3.370 ( -1.767 1.767 0.067) 2.500 3.621 ( 1.145 -1.145 7.013) 7.198 3.860 ( -7.454 7.454 -1.336) 10.626 3.911 ( 3.291 -3.291 0.362) 4.668 4.071 ( 7.241 -7.241 -13.135) 16.656 4.467 ( -11.130 11.130 2.089) 15.879 5.906 ( 2.360 -2.360 2.458) 4.145 6.124 ( -1.137 1.137 -0.639) 1.731 6.142 ( 0.879 -0.879 -2.546) 2.833 6.611 ( -2.497 2.497 -0.273) 3.542 6.739 ( 1.209 -1.209 0.984) 1.973 7.013 ( 1.492 -1.492 2.059) 2.948 8.816 ( -3.099 3.099 -0.955) 4.485 9.012 ( -4.264 4.264 0.403) 6.044 9.343 ( 0.095 -0.095 -4.127) 4.129 11.173 ( 5.157 -5.157 0.332) 7.300 11.657 ( 0.355 -0.355 6.654) 6.673 11.851 ( 3.526 -3.526 -1.418) 5.184 12.137 ( -4.688 4.688 -0.073) 6.630 12.615 ( 10.889 -10.889 3.116) 15.712 16.175 ( -1.463 1.463 -0.890) 2.253 17.201 ( 2.953 -2.953 0.210) 4.181 17.608 ( 4.181 -4.181 9.229) 10.960 18.447 ( -12.367 12.367 -11.585) 20.979 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 12.974 -12.974 0.000) 18.348 2.697 ( -1.194 1.194 0.000) 1.688 2.797 ( 9.036 -9.036 0.000) 12.778 2.817 ( 10.966 -10.966 0.000) 15.508 3.026 ( 9.196 -9.196 0.000) 13.005 3.293 ( -3.419 3.419 0.000) 4.835 3.438 ( -3.502 3.502 0.000) 4.953 3.628 ( 5.160 -5.160 0.000) 7.298 3.744 ( 3.826 -3.826 0.000) 5.410 3.897 ( 5.543 -5.543 0.000) 7.839 3.996 ( -4.808 4.808 0.000) 6.799 4.722 ( -9.307 9.307 0.000) 13.162 5.881 ( 1.147 -1.147 0.000) 1.622 6.101 ( 1.318 -1.318 0.000) 1.864 6.164 ( -2.545 2.545 0.000) 3.599 6.664 ( -2.429 2.429 0.000) 3.435 6.726 ( 0.391 -0.391 0.000) 0.553 6.996 ( 0.151 -0.151 0.000) 0.214 8.886 ( -3.503 3.503 0.000) 4.954 9.127 ( -4.373 4.373 0.000) 6.184 9.307 ( -0.142 0.142 0.000) 0.201 11.074 ( 3.670 -3.670 0.000) 5.190 11.715 ( -0.390 0.390 0.000) 0.551 11.728 ( 4.975 -4.975 0.000) 7.035 12.219 ( -2.461 2.461 0.000) 3.481 12.401 ( 9.501 -9.501 0.000) 13.437 16.204 ( -1.480 1.480 0.000) 2.093 17.149 ( 1.625 -1.625 0.000) 2.298 17.557 ( 4.487 -4.487 0.000) 6.346 18.663 ( -11.964 11.964 0.000) 16.919 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 0.000 -0.000 1.063) 1.063 2.424 ( 0.000 -0.000 21.310) 21.310 2.424 ( 0.000 -0.000 21.310) 21.310 3.197 ( -0.000 0.000 -7.250) 7.250 3.199 ( 0.000 -0.000 10.895) 10.895 3.199 ( 0.000 -0.000 10.895) 10.895 3.499 ( -0.000 0.000 -6.630) 6.630 3.499 ( -0.000 0.000 -6.630) 6.630 3.630 ( -0.000 0.000 -1.753) 1.753 3.630 ( -0.000 0.000 -1.753) 1.753 3.958 ( 0.000 -0.000 24.827) 24.827 5.346 ( -0.000 0.000 -19.227) 19.227 6.097 ( 0.000 -0.000 1.837) 1.837 6.097 ( 0.000 -0.000 1.837) 1.837 6.112 ( 0.000 -0.000 2.116) 2.116 6.499 ( -0.000 0.000 -5.026) 5.026 6.812 ( 0.000 -0.000 1.041) 1.041 6.812 ( 0.000 -0.000 1.041) 1.041 8.763 ( -0.000 0.000 -6.198) 6.198 8.763 ( -0.000 0.000 -6.198) 6.198 9.526 ( 0.000 -0.000 3.862) 3.862 11.536 ( 0.000 -0.000 1.485) 1.485 11.536 ( 0.000 -0.000 1.485) 1.485 11.729 ( -0.000 0.000 -0.067) 0.067 11.943 ( 0.000 -0.000 8.260) 8.260 13.125 ( 0.000 -0.000 16.919) 16.919 16.154 ( -0.000 0.000 -3.011) 3.011 17.404 ( 0.000 -0.000 1.260) 1.260 17.404 ( 0.000 -0.000 1.260) 1.260 18.318 ( -0.000 0.000 -17.241) 17.241 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -6.273 6.273 0.825) 8.910 2.697 ( -3.952 3.952 18.465) 19.292 2.718 ( -5.424 5.424 18.454) 19.985 3.123 ( 0.415 -0.415 -4.968) 5.002 3.263 ( -0.071 0.071 0.653) 0.661 3.278 ( -1.187 1.187 1.922) 2.552 3.452 ( 0.059 -0.059 -2.287) 2.289 3.461 ( -1.246 1.246 -3.758) 4.151 3.605 ( 0.541 -0.541 -1.473) 1.659 3.634 ( -1.876 1.876 -0.773) 2.763 4.186 ( 1.946 -1.946 18.707) 18.908 5.021 ( 7.775 -7.775 -19.911) 22.745 6.068 ( 2.724 -2.724 2.655) 4.678 6.116 ( -0.099 0.099 0.900) 0.910 6.162 ( -1.254 1.254 -0.196) 1.785 6.481 ( -0.925 0.925 -0.704) 1.486 6.816 ( 0.786 -0.786 1.185) 1.625 6.869 ( -3.534 3.534 0.858) 5.071 8.710 ( -0.751 0.751 -4.457) 4.582 8.738 ( -3.135 3.135 -5.084) 6.746 9.530 ( 2.801 -2.801 2.523) 4.696 11.502 ( 3.662 -3.662 1.228) 5.323 11.560 ( -0.812 0.812 1.653) 2.013 11.782 ( -4.113 4.113 -0.232) 5.821 12.012 ( 1.397 -1.397 6.401) 6.699 13.221 ( 6.225 -6.225 12.263) 15.096 16.127 ( -0.369 0.369 -2.379) 2.435 17.396 ( 1.723 -1.723 0.878) 2.590 17.460 ( -3.419 3.419 3.738) 6.112 18.156 ( -1.263 1.263 -15.439) 15.542 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -10.014 10.014 0.452) 14.169 2.974 ( -3.531 3.531 13.580) 14.470 2.983 ( -1.381 1.381 7.436) 7.688 3.078 ( -0.165 0.165 0.105) 0.256 3.241 ( -0.581 0.581 -4.926) 4.994 3.344 ( -0.676 0.676 4.960) 5.051 3.415 ( 2.262 -2.262 -0.586) 3.252 3.463 ( -6.031 6.031 -6.393) 10.659 3.591 ( -1.524 1.524 -1.469) 2.609 3.709 ( -5.575 5.575 0.087) 7.885 4.268 ( 5.473 -5.473 9.466) 12.227 4.622 ( 9.929 -9.929 -12.907) 19.072 6.037 ( 2.950 -2.950 2.750) 4.997 6.119 ( 0.254 -0.254 0.091) 0.371 6.161 ( -0.015 0.015 -1.892) 1.892 6.510 ( -1.763 1.763 0.075) 2.494 6.803 ( 1.320 -1.320 0.840) 2.047 6.965 ( -3.712 3.712 0.878) 5.322 8.703 ( -1.828 1.828 -2.035) 3.290 8.783 ( -4.898 4.898 -3.107) 7.592 9.466 ( 4.275 -4.275 0.855) 6.106 11.415 ( 4.995 -4.995 0.689) 7.098 11.609 ( -1.733 1.733 1.638) 2.948 11.889 ( -5.535 5.535 -0.209) 7.830 12.016 ( 3.066 -3.066 3.088) 5.323 13.127 ( 10.745 -10.745 5.739) 16.244 16.120 ( -0.871 0.871 -1.253) 1.756 17.349 ( 3.034 -3.034 0.406) 4.310 17.652 ( -5.577 5.577 11.576) 14.007 18.017 ( -2.663 2.663 -16.881) 17.296 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -10.304 10.304 0.000) 14.571 2.941 ( 5.175 -5.175 0.000) 7.318 3.077 ( 1.991 -1.991 0.000) 2.816 3.122 ( -1.506 1.506 0.000) 2.129 3.190 ( 3.409 -3.409 0.000) 4.821 3.319 ( 3.387 -3.387 0.000) 4.790 3.357 ( 1.345 -1.345 0.000) 1.903 3.619 ( -5.840 5.840 0.000) 8.260 3.677 ( -7.013 7.013 0.000) 9.918 3.901 ( -10.294 10.294 0.000) 14.557 4.115 ( 10.471 -10.471 0.000) 14.808 4.393 ( 3.609 -3.609 0.000) 5.104 5.986 ( 3.158 -3.158 0.000) 4.466 6.113 ( 0.152 -0.152 0.000) 0.215 6.141 ( 0.464 -0.464 0.000) 0.657 6.556 ( -2.247 2.247 0.000) 3.177 6.776 ( 1.509 -1.509 0.000) 2.134 7.031 ( -1.258 1.258 0.000) 1.779 8.743 ( -2.711 2.711 0.000) 3.834 8.886 ( -5.786 5.786 0.000) 8.183 9.377 ( 3.601 -3.601 0.000) 5.092 11.299 ( 5.637 -5.637 0.000) 7.972 11.662 ( -1.855 1.855 0.000) 2.624 11.947 ( 4.424 -4.424 0.000) 6.257 12.017 ( -5.804 5.804 0.000) 8.208 12.896 ( 12.118 -12.118 0.000) 17.137 16.138 ( -1.315 1.315 0.000) 1.860 17.276 ( 3.510 -3.510 0.000) 4.964 17.780 ( 5.052 -5.052 0.000) 7.144 18.061 ( -14.270 14.270 0.000) 20.181 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 0.000 -0.000 0.393) 0.393 2.853 ( 0.000 -0.000 16.989) 16.989 2.853 ( 0.000 -0.000 16.989) 16.989 3.080 ( -0.000 0.000 -2.836) 2.836 3.176 ( -0.000 0.000 -11.111) 11.111 3.176 ( -0.000 0.000 -11.111) 11.111 3.483 ( 0.000 -0.000 3.091) 3.091 3.483 ( 0.000 -0.000 3.091) 3.091 3.602 ( -0.000 0.000 -0.735) 0.735 3.602 ( -0.000 0.000 -0.735) 0.735 4.415 ( 0.000 -0.000 16.317) 16.317 4.887 ( -0.000 0.000 -18.197) 18.197 6.124 ( 0.000 -0.000 0.589) 0.589 6.124 ( 0.000 -0.000 0.589) 0.589 6.145 ( 0.000 -0.000 0.783) 0.783 6.469 ( 0.000 -0.000 0.137) 0.137 6.835 ( 0.000 -0.000 0.744) 0.744 6.835 ( 0.000 -0.000 0.744) 0.744 8.661 ( -0.000 0.000 -2.557) 2.557 8.661 ( -0.000 0.000 -2.557) 2.557 9.587 ( 0.000 -0.000 1.443) 1.443 11.559 ( 0.000 -0.000 0.555) 0.555 11.559 ( 0.000 -0.000 0.555) 0.555 11.728 ( -0.000 0.000 -0.025) 0.025 12.089 ( 0.000 -0.000 3.810) 3.810 13.406 ( 0.000 -0.000 7.055) 7.055 16.102 ( -0.000 0.000 -1.350) 1.350 17.424 ( 0.000 -0.000 0.483) 0.483 17.424 ( 0.000 -0.000 0.483) 0.483 18.027 ( -0.000 0.000 -7.417) 7.417 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -6.318 6.318 0.000) 8.935 3.036 ( 0.566 -0.566 0.000) 0.801 3.055 ( -0.956 0.956 0.000) 1.352 3.070 ( -4.424 4.424 0.000) 6.256 3.073 ( -0.681 0.681 0.000) 0.964 3.126 ( -9.322 9.322 0.000) 13.183 3.474 ( 2.394 -2.394 0.000) 3.386 3.478 ( 2.062 -2.062 0.000) 2.916 3.588 ( 0.752 -0.752 0.000) 1.064 3.625 ( -2.416 2.416 0.000) 3.417 4.483 ( 4.733 -4.733 0.000) 6.694 4.689 ( 5.402 -5.402 0.000) 7.640 6.108 ( 1.716 -1.716 0.000) 2.426 6.126 ( 0.180 -0.180 0.000) 0.254 6.149 ( 0.020 -0.020 0.000) 0.028 6.481 ( -0.937 0.937 0.000) 1.325 6.831 ( 0.735 -0.735 0.000) 1.040 6.882 ( -3.460 3.460 0.000) 4.894 8.658 ( -1.016 1.016 0.000) 1.436 8.678 ( -2.783 2.783 0.000) 3.935 9.559 ( 3.059 -3.059 0.000) 4.327 11.516 ( 3.553 -3.553 0.000) 5.025 11.579 ( -1.361 1.361 0.000) 1.925 11.779 ( -3.981 3.981 0.000) 5.630 12.091 ( 1.740 -1.740 0.000) 2.461 13.366 ( 6.897 -6.897 0.000) 9.753 16.098 ( -0.411 0.411 0.000) 0.582 17.406 ( 1.761 -1.761 0.000) 2.491 17.518 ( -7.879 7.879 0.000) 11.142 17.958 ( 2.355 -2.355 0.000) 3.330 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 0.000 12.603 24.016) 27.122 1.615 ( 0.000 21.571 22.253) 30.992 1.992 ( 0.000 15.087 1.910) 15.208 2.391 ( 0.000 1.153 21.141) 21.172 2.438 ( 0.000 5.165 17.480) 18.227 2.542 ( 0.000 14.481 39.952) 42.496 3.555 ( -0.000 -1.437 -7.174) 7.316 3.674 ( -0.000 -3.017 -1.784) 3.504 3.718 ( -0.000 0.632 -0.982) 1.168 3.751 ( -0.000 -0.707 -2.984) 3.066 3.889 ( 0.000 9.607 -4.102) 10.446 5.138 ( -0.000 -13.699 10.617) 17.332 5.918 ( -0.000 -2.556 0.976) 2.736 5.998 ( 0.000 0.991 2.263) 2.471 6.081 ( 0.000 4.244 3.500) 5.501 6.781 ( -0.000 -1.655 -1.654) 2.340 6.795 ( -0.000 -1.234 -1.040) 1.614 7.488 ( -0.000 -2.430 -23.760) 23.884 9.065 ( -0.000 0.061 -5.632) 5.632 9.195 ( 0.000 9.196 -6.729) 11.395 9.286 ( 0.000 -2.164 3.736) 4.317 11.211 ( -0.000 -13.747 4.247) 14.388 11.477 ( 0.000 1.948 2.179) 2.923 11.690 ( 0.000 0.763 1.444) 1.633 11.865 ( 0.000 8.640 -0.383) 8.648 12.230 ( 0.000 -2.739 15.545) 15.784 16.268 ( -0.000 -0.084 -1.309) 1.312 17.242 ( -0.000 -5.964 1.130) 6.070 17.353 ( 0.000 1.443 1.686) 2.219 19.167 ( -0.000 1.929 -13.358) 13.497 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -7.352 13.280 18.239) 23.729 2.102 ( -3.973 18.618 19.416) 27.192 2.243 ( -4.882 17.537 4.238) 18.690 2.648 ( -0.628 2.001 19.723) 19.834 2.659 ( -0.405 2.255 13.783) 13.972 3.120 ( -4.436 12.678 28.909) 31.877 3.458 ( -0.853 -1.358 -7.360) 7.533 3.608 ( 0.846 -4.146 -2.186) 4.762 3.697 ( 1.702 0.298 -1.076) 2.035 3.759 ( -5.180 1.440 -1.788) 5.666 3.948 ( -0.291 9.705 -5.003) 10.923 5.039 ( 6.418 -13.389 6.166) 16.077 5.886 ( 2.301 -2.323 1.063) 3.438 6.054 ( -2.821 1.159 2.181) 3.750 6.165 ( -0.438 3.353 2.717) 4.338 6.732 ( 1.087 -0.966 -3.420) 3.717 6.760 ( 0.907 -1.990 -0.986) 2.398 7.222 ( -1.030 -3.967 -17.731) 18.199 8.990 ( 1.219 0.135 -6.143) 6.264 9.156 ( 6.324 1.016 -1.943) 6.694 9.378 ( -11.008 3.349 -2.928) 11.873 11.134 ( -0.950 -10.841 5.658) 12.266 11.462 ( 10.969 3.085 3.817) 12.017 11.753 ( -4.568 0.375 1.885) 4.955 11.972 ( -1.958 9.391 -0.927) 9.638 12.346 ( 1.447 -5.296 14.533) 15.535 16.251 ( -0.234 -0.133 -1.759) 1.780 17.195 ( -0.273 -5.267 1.841) 5.586 17.366 ( 5.222 2.295 2.271) 6.139 19.045 ( -4.289 0.208 -14.621) 15.238 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -7.838 13.500 10.007) 18.543 2.529 ( -4.531 13.143 15.536) 20.848 2.552 ( -5.055 13.493 8.396) 16.677 2.783 ( -0.239 -2.470 8.087) 8.460 2.871 ( 2.073 2.690 15.308) 15.680 3.341 ( 0.313 -1.471 -4.553) 4.795 3.503 ( 0.837 -2.608 -0.283) 2.754 3.535 ( -2.588 1.356 4.598) 5.448 3.699 ( 1.672 2.715 4.121) 5.211 3.860 ( -6.950 5.951 0.043) 9.149 4.016 ( -4.084 6.143 -0.860) 7.427 4.853 ( 6.469 -9.775 -2.425) 11.970 5.847 ( 2.897 -1.689 1.458) 3.656 6.124 ( -3.374 1.260 1.262) 3.817 6.212 ( -1.077 0.271 0.169) 1.123 6.670 ( 1.336 1.118 -4.125) 4.478 6.715 ( 1.216 -2.206 -0.548) 2.578 7.037 ( 1.414 -4.126 -6.954) 8.208 8.917 ( 0.285 0.247 -5.439) 5.452 9.069 ( 5.559 -1.957 0.087) 5.894 9.495 ( -12.177 3.578 -6.964) 14.477 11.112 ( -1.009 -7.251 6.066) 9.507 11.416 ( 12.738 3.116 5.853) 14.360 11.820 ( -3.030 0.282 1.646) 3.459 12.086 ( -2.024 8.855 -1.559) 9.216 12.403 ( 3.185 -6.482 12.205) 14.181 16.234 ( -0.707 -0.130 -1.955) 2.083 17.175 ( -0.170 -3.870 3.154) 4.995 17.345 ( 8.378 2.491 3.029) 9.250 18.947 ( -8.283 -0.716 -14.776) 16.954 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -4.616 12.111 3.847) 13.520 2.742 ( 0.339 -5.770 1.985) 6.112 2.788 ( -0.392 4.600 7.778) 9.045 2.867 ( -1.027 4.816 11.129) 12.170 2.973 ( 7.041 1.076 6.617) 9.722 3.268 ( -0.233 -1.574 -3.217) 3.589 3.403 ( 1.877 -2.926 -2.464) 4.261 3.576 ( -2.822 -0.630 -2.262) 3.671 3.765 ( 3.322 1.898 4.774) 6.118 3.967 ( -1.448 5.114 -1.803) 5.613 4.178 ( -5.518 0.572 7.878) 9.635 4.657 ( -2.377 -3.460 -12.249) 12.949 5.822 ( 2.675 -0.639 2.053) 3.432 6.166 ( -2.308 0.731 -1.959) 3.115 6.215 ( -1.974 -1.189 -0.461) 2.351 6.652 ( 0.713 2.956 -1.442) 3.365 6.675 ( 0.580 -2.407 0.011) 2.476 6.940 ( 4.163 -2.033 1.531) 4.880 8.875 ( -1.711 0.162 -3.779) 4.151 9.006 ( 3.601 -1.136 1.567) 4.088 9.564 ( -11.358 1.398 -9.577) 14.922 11.118 ( 0.870 -2.713 4.225) 5.095 11.384 ( 11.639 1.432 8.580) 14.531 11.859 ( -1.061 0.121 0.623) 1.236 12.166 ( -1.766 4.400 -1.903) 5.109 12.412 ( 5.725 -3.625 9.166) 11.399 16.222 ( -1.298 -0.055 -1.783) 2.206 17.178 ( 1.056 -1.665 3.303) 3.847 17.314 ( 8.176 1.308 4.957) 9.651 18.891 ( -11.537 -0.420 -13.750) 17.954 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 0.000 8.630 11.008) 13.987 2.107 ( 0.000 14.882 13.618) 20.172 2.109 ( 0.000 15.680 21.692) 26.766 2.826 ( 0.000 -1.522 16.419) 16.489 2.854 ( 0.000 1.020 19.343) 19.370 3.344 ( 0.000 4.761 30.945) 31.309 3.376 ( -0.000 -0.627 -8.392) 8.416 3.627 ( -0.000 -2.432 -2.657) 3.602 3.665 ( -0.000 -0.166 -4.532) 4.535 3.692 ( 0.000 2.729 -1.420) 3.077 3.769 ( 0.000 8.906 -5.862) 10.662 5.315 ( -0.000 -17.110 2.038) 17.231 5.957 ( -0.000 -3.653 2.423) 4.384 6.053 ( 0.000 0.647 2.506) 2.589 6.149 ( 0.000 3.831 2.202) 4.419 6.696 ( -0.000 -2.249 -8.035) 8.344 6.778 ( -0.000 -1.805 -0.314) 1.832 7.009 ( -0.000 6.062 -13.629) 14.916 8.919 ( -0.000 0.221 -7.127) 7.130 9.022 ( 0.000 8.637 -8.094) 11.837 9.378 ( 0.000 -3.980 4.230) 5.807 11.324 ( -0.000 -11.496 5.069) 12.564 11.530 ( 0.000 2.863 2.426) 3.752 11.758 ( 0.000 -0.183 4.617) 4.621 11.855 ( 0.000 7.759 -0.186) 7.761 12.616 ( 0.000 -6.939 18.186) 19.465 16.224 ( -0.000 0.204 -2.594) 2.603 17.288 ( -0.000 -5.906 2.924) 6.590 17.395 ( 0.000 2.124 1.941) 2.877 18.801 ( -0.000 4.098 -18.774) 19.216 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -4.373 14.073 4.389) 15.376 2.472 ( -4.394 12.797 16.170) 21.084 2.525 ( -3.567 13.691 18.091) 22.966 2.941 ( 0.016 -5.830 11.186) 12.614 3.052 ( 2.468 1.175 14.833) 15.083 3.285 ( -0.202 -0.151 -6.348) 6.353 3.551 ( 2.245 -3.356 -2.655) 4.833 3.595 ( 1.377 -1.049 3.036) 3.495 3.685 ( -4.635 2.917 4.065) 6.820 3.740 ( -2.821 5.469 -0.435) 6.169 3.856 ( -2.953 10.660 3.097) 11.487 5.040 ( 6.454 -17.701 -8.181) 20.541 5.930 ( 2.669 -2.969 2.643) 4.788 6.099 ( -1.924 0.693 1.592) 2.592 6.193 ( -0.965 0.858 -0.189) 1.305 6.600 ( 0.398 1.948 -6.376) 6.679 6.749 ( 0.272 -2.781 0.122) 2.797 6.988 ( -0.757 3.207 -2.760) 4.298 8.844 ( -0.449 0.253 -6.564) 6.585 9.037 ( -0.089 7.953 -7.272) 10.777 9.372 ( -2.280 -4.578 1.659) 5.377 11.269 ( -0.437 -9.582 5.368) 10.992 11.556 ( 7.142 3.771 4.309) 9.154 11.824 ( -2.553 -1.299 4.519) 5.350 11.950 ( -1.760 8.393 -0.887) 8.622 12.691 ( 3.444 -9.645 15.415) 18.506 16.199 ( -0.413 0.320 -2.729) 2.779 17.271 ( 0.072 -4.824 4.783) 6.794 17.424 ( 4.425 3.010 2.937) 6.104 18.654 ( -5.358 3.015 -19.667) 20.606 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -5.288 14.959 2.249) 16.025 2.797 ( -2.795 7.203 12.018) 14.288 2.840 ( -2.417 2.099 9.449) 9.977 2.962 ( 0.643 -3.765 8.940) 9.722 3.112 ( 4.654 -1.327 3.054) 5.722 3.268 ( 1.734 1.580 2.879) 3.714 3.441 ( 3.455 -3.791 -3.221) 6.056 3.574 ( 0.743 -1.241 -0.088) 1.449 3.751 ( -3.499 2.576 -2.651) 5.090 3.875 ( -2.049 9.501 2.675) 10.081 4.100 ( -10.905 6.237 6.311) 14.059 4.636 ( 7.655 -14.847 -15.752) 22.960 5.899 ( 3.001 -2.232 2.847) 4.700 6.126 ( -0.977 0.195 -0.828) 1.296 6.197 ( -1.626 -0.843 -1.159) 2.168 6.592 ( -0.240 3.998 -1.925) 4.444 6.717 ( -0.055 -3.512 0.661) 3.574 7.006 ( 2.170 1.484 2.257) 3.465 8.798 ( -2.460 0.298 -4.834) 5.433 9.034 ( 2.072 4.662 -3.178) 6.010 9.370 ( -5.623 -2.268 -3.428) 6.966 11.229 ( 1.285 -6.314 3.693) 7.427 11.571 ( 7.877 2.668 7.258) 11.038 11.867 ( -0.998 -1.749 2.501) 3.211 12.055 ( -2.799 7.311 -1.103) 7.906 12.673 ( 6.735 -9.393 11.058) 15.996 16.183 ( -1.070 0.454 -2.344) 2.616 17.269 ( 3.117 -2.429 4.243) 5.798 17.446 ( 4.965 1.231 6.900) 8.589 18.558 ( -10.825 2.966 -19.270) 22.300 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -2.811 12.223 0.984) 12.581 2.746 ( 3.325 -13.568 -1.029) 14.007 2.926 ( 5.222 -2.511 3.033) 6.540 3.039 ( 7.324 -4.213 1.907) 8.662 3.086 ( 0.037 1.285 6.510) 6.636 3.278 ( 5.123 0.946 2.329) 5.706 3.374 ( -0.559 0.940 0.323) 1.140 3.566 ( 1.235 -0.672 3.037) 3.347 3.790 ( -5.431 -1.087 -1.152) 5.657 3.997 ( 3.801 6.066 3.007) 7.764 4.211 ( 7.435 -11.146 -14.446) 19.703 4.392 ( -17.759 8.435 -0.043) 19.660 5.882 ( 2.494 -0.976 2.904) 3.951 6.125 ( -1.333 0.156 -1.067) 1.714 6.181 ( 0.208 0.163 -2.487) 2.501 6.631 ( -0.873 3.837 -0.516) 3.969 6.689 ( -1.118 -4.157 0.913) 4.400 7.015 ( 4.214 0.426 3.655) 5.595 8.800 ( -4.678 0.257 -2.659) 5.387 9.046 ( 1.852 3.474 1.941) 4.389 9.360 ( -6.687 -1.107 -7.663) 10.231 11.178 ( 4.224 -2.211 1.384) 4.964 11.602 ( 6.415 0.270 9.448) 11.424 11.860 ( 0.856 -1.445 -0.854) 1.884 12.135 ( -3.274 2.198 -0.877) 4.040 12.594 ( 10.037 -4.551 6.378) 12.733 16.182 ( -1.751 0.543 -1.542) 2.395 17.236 ( 5.995 0.250 1.623) 6.216 17.490 ( 3.804 -2.533 10.114) 11.099 18.545 ( -15.118 4.281 -15.755) 22.251 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 7.289 -15.514 -2.614) 17.339 2.741 ( 4.268 2.536 -0.164) 4.967 2.758 ( 8.914 -11.550 -1.191) 14.638 2.851 ( 11.839 -5.796 -0.349) 13.187 3.088 ( 10.934 -2.050 2.682) 11.444 3.274 ( -2.812 1.036 0.170) 3.001 3.450 ( -2.207 4.857 1.458) 5.531 3.592 ( 2.651 -0.769 5.484) 6.140 3.778 ( 0.415 -5.231 -4.380) 6.835 3.888 ( 3.049 -7.691 -6.547) 10.551 4.011 ( 1.299 -0.059 -1.765) 2.192 4.702 ( -12.294 11.424 2.793) 17.013 5.885 ( 2.173 0.757 2.243) 3.213 6.117 ( 0.871 -0.893 -1.868) 2.247 6.172 ( -1.596 2.237 -1.122) 2.968 6.672 ( -2.236 -2.294 0.731) 3.285 6.680 ( -1.813 1.637 -0.113) 2.445 7.009 ( 2.300 0.441 1.615) 2.845 8.846 ( -6.289 0.240 -0.701) 6.333 9.120 ( -0.054 2.796 6.586) 7.155 9.318 ( -5.511 -1.186 -9.902) 11.394 11.125 ( 6.183 2.126 0.021) 6.538 11.636 ( 4.857 -2.540 9.689) 11.132 11.801 ( 2.241 -0.190 -4.544) 5.070 12.141 ( -3.230 -6.557 -0.537) 7.329 12.510 ( 12.966 4.031 2.478) 13.802 16.198 ( -2.164 0.510 -0.650) 2.316 17.192 ( 5.408 1.884 0.290) 5.734 17.508 ( 3.511 -4.377 6.730) 8.762 18.642 ( -16.911 4.653 -8.099) 19.319 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 12.968 -14.928 0.000) 19.774 2.480 ( 16.657 -15.684 -0.000) 22.878 2.487 ( 7.682 -17.406 0.000) 19.026 2.781 ( 8.399 2.342 -0.000) 8.719 2.895 ( 18.528 -3.009 -0.000) 18.770 3.351 ( -6.895 1.705 0.000) 7.103 3.484 ( 18.228 -7.068 -0.000) 19.551 3.538 ( -2.182 4.868 -0.000) 5.335 3.683 ( -2.572 -1.707 0.000) 3.087 3.774 ( 2.060 -4.725 0.000) 5.154 3.984 ( -5.020 -7.231 0.000) 8.802 4.945 ( -2.311 13.504 -0.000) 13.700 5.892 ( 1.808 1.987 -0.000) 2.687 6.073 ( 2.037 -1.135 -0.000) 2.332 6.199 ( -0.475 -0.253 0.000) 0.539 6.692 ( -4.796 -1.461 0.000) 5.014 6.725 ( -1.181 2.781 -0.000) 3.022 7.042 ( -6.145 2.203 0.000) 6.528 8.921 ( -6.763 0.277 0.000) 6.769 9.226 ( -7.016 -7.561 0.000) 10.315 9.258 ( 1.626 6.357 -0.000) 6.562 11.100 ( 6.476 6.586 -0.000) 9.237 11.617 ( 3.628 -4.697 0.000) 5.935 11.739 ( 2.859 1.331 -0.000) 3.154 12.063 ( -1.910 -10.656 0.000) 10.826 12.441 ( 14.248 7.605 -0.000) 16.150 16.225 ( -2.150 0.349 0.000) 2.179 17.173 ( 3.398 3.523 -0.000) 4.895 17.462 ( 2.979 -3.798 0.000) 4.827 18.829 ( -16.336 2.719 0.000) 16.561 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 0.000 11.870 1.527) 11.968 2.530 ( 0.000 8.661 19.484) 21.323 2.570 ( 0.000 11.267 19.323) 22.367 3.137 ( 0.000 -5.807 10.746) 12.215 3.172 ( -0.000 -0.840 -0.774) 1.143 3.243 ( 0.000 2.418 5.745) 6.233 3.514 ( -0.000 1.522 -6.655) 6.826 3.580 ( -0.000 6.897 -8.130) 10.661 3.596 ( -0.000 -2.918 -1.852) 3.456 3.672 ( 0.000 3.467 -0.287) 3.479 3.952 ( 0.000 0.011 20.801) 20.801 5.140 ( -0.000 -16.260 -16.522) 23.181 6.016 ( -0.000 -3.782 2.656) 4.622 6.102 ( 0.000 0.408 1.759) 1.806 6.171 ( 0.000 1.618 -0.070) 1.620 6.517 ( -0.000 1.940 -3.926) 4.379 6.784 ( -0.000 -2.388 0.779) 2.512 6.909 ( 0.000 6.638 0.285) 6.644 8.765 ( -0.000 0.105 -6.269) 6.269 8.854 ( 0.000 7.643 -6.624) 10.114 9.464 ( -0.000 -5.395 3.252) 6.299 11.417 ( -0.000 -8.334 3.075) 8.883 11.579 ( 0.000 3.725 1.882) 4.173 11.823 ( 0.000 6.341 0.143) 6.343 11.923 ( 0.000 -1.411 6.686) 6.833 13.002 ( 0.000 -9.957 15.484) 18.409 16.160 ( -0.000 0.482 -2.896) 2.936 17.372 ( 0.000 -2.569 4.711) 5.366 17.435 ( 0.000 2.804 1.561) 3.209 18.364 ( -0.000 3.243 -19.307) 19.578 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -4.111 15.313 1.082) 15.892 2.834 ( -2.521 6.878 14.783) 16.498 2.888 ( -1.676 6.967 13.314) 15.120 3.102 ( 2.358 -2.110 -1.556) 3.526 3.166 ( -1.662 -6.563 5.251) 8.568 3.346 ( 3.155 3.903 6.132) 7.924 3.462 ( 2.242 0.474 -4.540) 5.085 3.534 ( -1.430 0.829 -3.807) 4.151 3.613 ( -5.148 6.034 -5.790) 9.820 3.743 ( -2.415 7.324 0.872) 7.761 4.120 ( -0.212 -2.931 11.519) 11.888 4.724 ( 5.408 -17.176 -16.470) 24.403 5.991 ( 1.769 -3.665 2.613) 4.836 6.120 ( 0.302 0.232 0.564) 0.680 6.174 ( -0.981 -0.319 -1.332) 1.685 6.529 ( -0.485 3.406 -0.743) 3.520 6.762 ( -0.459 -3.575 0.848) 3.703 6.997 ( 0.110 6.198 1.818) 6.460 8.716 ( -2.140 0.085 -4.499) 4.982 8.889 ( -0.796 9.333 -5.153) 10.690 9.413 ( 0.592 -7.400 1.513) 7.576 11.355 ( 0.917 -7.530 2.375) 7.948 11.635 ( 2.566 4.997 2.488) 6.144 11.916 ( -2.401 5.172 1.107) 5.809 11.959 ( 0.700 -1.197 3.510) 3.774 12.990 ( 5.004 -12.653 10.305) 17.068 16.141 ( -0.568 0.708 -2.186) 2.366 17.382 ( 5.979 -0.030 3.868) 7.121 17.524 ( -3.141 2.290 7.361) 8.324 18.204 ( -5.190 2.455 -19.716) 20.535 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -4.877 15.334 0.524) 16.100 2.918 ( 3.256 -9.770 0.307) 10.303 3.011 ( -0.468 -1.159 4.852) 5.010 3.097 ( -1.043 0.357 1.949) 2.239 3.193 ( 3.985 -0.578 6.837) 7.935 3.342 ( 4.712 0.661 -2.903) 5.574 3.399 ( 4.787 -0.093 2.268) 5.298 3.584 ( -4.601 4.002 0.354) 6.108 3.712 ( -4.565 5.743 1.435) 7.475 3.923 ( -5.834 12.323 1.211) 13.688 4.121 ( -0.420 -6.627 -7.295) 9.864 4.352 ( 2.573 -12.113 -3.737) 12.935 5.957 ( 1.657 -3.379 1.847) 4.192 6.119 ( 0.657 0.139 0.448) 0.808 6.158 ( 0.198 -0.103 -2.004) 2.017 6.573 ( -0.891 3.758 -0.237) 3.870 6.734 ( -0.996 -4.395 0.598) 4.546 7.064 ( 2.345 3.798 1.869) 4.839 8.717 ( -4.492 0.108 -2.067) 4.946 8.963 ( -0.690 9.914 -2.113) 10.161 9.333 ( -0.623 -7.427 -0.494) 7.470 11.279 ( 3.135 -5.454 0.987) 6.367 11.692 ( 2.721 4.889 2.890) 6.298 11.921 ( 2.255 -5.084 1.743) 5.828 12.038 ( -3.433 6.528 -0.419) 7.388 12.856 ( 8.942 -11.155 4.546) 15.002 16.142 ( -1.316 0.849 -1.077) 1.901 17.330 ( 8.650 0.946 1.269) 8.793 17.670 ( 0.420 -2.903 11.931) 12.286 18.135 ( -13.762 6.241 -16.656) 22.490 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( -2.489 12.286 -0.000) 12.536 2.727 ( 5.254 -14.683 0.000) 15.594 2.944 ( 5.178 -7.573 0.000) 9.174 3.079 ( 11.848 -6.849 -0.000) 13.685 3.144 ( -2.086 0.703 0.000) 2.201 3.305 ( 6.323 0.935 -0.000) 6.391 3.390 ( -0.289 3.527 -0.000) 3.539 3.678 ( -1.762 2.239 -0.000) 2.849 3.843 ( 4.464 -12.686 0.000) 13.448 3.846 ( -3.907 2.060 0.000) 4.417 4.045 ( 4.652 2.658 -0.000) 5.358 4.428 ( -16.121 7.839 0.000) 17.926 5.922 ( 1.731 -1.371 -0.000) 2.208 6.129 ( 1.043 -0.624 -0.000) 1.216 6.130 ( -0.136 1.547 -0.000) 1.553 6.625 ( -1.064 3.746 -0.000) 3.894 6.701 ( -1.755 -4.670 0.000) 4.989 7.061 ( 4.311 0.601 -0.000) 4.353 8.768 ( -6.047 0.203 0.000) 6.050 9.077 ( -0.676 10.066 -0.000) 10.089 9.262 ( -2.826 -6.965 0.000) 7.516 11.192 ( 5.205 -2.236 -0.000) 5.665 11.738 ( 2.549 4.371 -0.000) 5.060 11.827 ( 3.721 -6.045 0.000) 7.099 12.126 ( -3.831 1.508 0.000) 4.117 12.669 ( 11.693 -4.951 -0.000) 12.698 16.164 ( -1.933 0.785 0.000) 2.087 17.253 ( 7.841 1.055 -0.000) 7.912 17.652 ( 3.703 -6.045 0.000) 7.089 18.318 ( -18.161 8.040 0.000) 19.861 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -0.000 12.236 0.441) 12.243 2.922 ( 0.000 4.641 14.935) 15.639 2.956 ( -0.000 6.604 14.468) 15.904 3.080 ( -0.000 0.173 -2.434) 2.441 3.244 ( 0.000 6.872 -9.550) 11.766 3.248 ( -0.000 3.816 -3.499) 5.177 3.419 ( 0.000 -2.214 -3.161) 3.860 3.481 ( 0.000 -0.178 3.172) 3.176 3.566 ( 0.000 -3.070 -0.781) 3.168 3.666 ( -0.000 5.692 -0.130) 5.694 4.333 ( -0.000 -7.104 13.225) 15.013 4.740 ( 0.000 -12.184 -15.632) 19.819 6.070 ( 0.000 -3.845 1.861) 4.272 6.128 ( 0.000 0.316 0.571) 0.652 6.156 ( 0.000 0.119 -0.952) 0.960 6.492 ( -0.000 2.125 0.088) 2.127 6.804 ( -0.000 -2.764 0.640) 2.837 6.931 ( -0.000 7.361 0.878) 7.413 8.661 ( 0.000 0.011 -2.582) 2.582 8.745 ( -0.000 7.242 -2.662) 7.716 9.515 ( 0.000 -6.211 1.214) 6.328 11.462 ( -0.000 -6.937 0.964) 7.004 11.609 ( -0.000 4.248 0.707) 4.306 11.820 ( -0.000 6.819 -0.129) 6.820 12.051 ( 0.000 -3.258 3.515) 4.793 13.258 ( 0.000 -11.974 6.377) 13.566 16.110 ( 0.000 0.660 -1.310) 1.467 17.460 ( -0.000 3.235 0.600) 3.290 17.491 ( 0.000 4.708 4.959) 6.838 18.000 ( -0.000 -2.049 -11.184) 11.371 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -4.074 15.474 -0.000) 16.002 3.014 ( 1.795 -1.787 -0.000) 2.533 3.063 ( -1.112 -2.411 0.000) 2.655 3.092 ( -0.985 0.562 0.000) 1.133 3.265 ( 4.119 10.773 -0.000) 11.533 3.329 ( -0.220 -5.474 0.000) 5.479 3.427 ( -8.111 13.784 -0.000) 15.993 3.476 ( 4.179 -0.028 -0.000) 4.179 3.551 ( -5.220 0.112 0.000) 5.221 3.757 ( -1.590 9.154 -0.000) 9.291 4.278 ( 3.740 -13.316 0.000) 13.831 4.483 ( 2.784 -11.911 0.000) 12.232 6.028 ( 0.697 -4.706 0.000) 4.758 6.130 ( 0.838 0.406 -0.000) 0.931 6.148 ( 0.184 -0.073 -0.000) 0.198 6.525 ( -0.591 3.063 -0.000) 3.119 6.774 ( -0.752 -3.890 0.000) 3.962 7.023 ( 0.212 7.327 -0.000) 7.330 8.662 ( -2.765 -0.000 0.000) 2.765 8.829 ( -0.629 9.553 -0.000) 9.574 9.431 ( 1.206 -8.142 0.000) 8.231 11.381 ( 1.445 -6.955 0.000) 7.104 11.663 ( 1.086 5.506 -0.000) 5.612 11.918 ( -2.534 7.720 -0.000) 8.125 12.016 ( 1.615 -4.792 0.000) 5.057 13.111 ( 5.639 -13.867 0.000) 14.970 16.114 ( -0.633 0.871 -0.000) 1.076 17.421 ( 9.326 2.657 -0.000) 9.697 17.726 ( -14.330 9.523 0.000) 17.206 17.862 ( 1.991 -5.946 0.000) 6.270 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -0.000 17.474 2.797) 17.696 2.753 ( 0.000 9.927 13.596) 16.835 2.813 ( -0.000 5.737 11.620) 12.959 2.970 ( -0.000 -5.340 9.687) 11.061 3.158 ( 0.000 -0.561 -1.862) 1.945 3.295 ( 0.000 1.779 8.637) 8.818 3.494 ( -0.000 -4.801 -1.683) 5.088 3.611 ( 0.000 6.974 -3.859) 7.970 3.712 ( -0.000 0.929 -0.554) 1.082 3.764 ( -0.000 5.888 -0.402) 5.901 4.011 ( 0.000 5.036 7.886) 9.357 4.732 ( 0.000 -18.035 -15.743) 23.939 5.942 ( -0.000 -2.621 2.060) 3.334 6.114 ( -0.000 0.634 1.505) 1.633 6.169 ( 0.000 -1.490 -1.305) 1.980 6.592 ( 0.000 4.583 -2.688) 5.314 6.712 ( 0.000 -3.841 0.033) 3.841 7.031 ( -0.000 3.542 2.773) 4.498 8.768 ( -0.000 0.132 -6.386) 6.387 9.065 ( -0.000 10.160 -6.560) 12.093 9.298 ( 0.000 -9.127 1.683) 9.281 11.239 ( -0.000 -6.157 4.989) 7.925 11.690 ( 0.000 5.899 2.784) 6.523 11.836 ( 0.000 -3.882 5.422) 6.668 12.024 ( -0.000 8.326 -1.449) 8.451 12.754 ( 0.000 -10.235 12.681) 16.296 16.170 ( -0.000 0.208 -2.514) 2.522 17.304 ( -0.000 -3.100 8.503) 9.051 17.525 ( 0.000 5.056 2.425) 5.607 18.409 ( -0.000 -0.343 -20.436) 20.439 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -1.312 17.573 1.714) 17.705 2.784 ( 0.657 -14.166 0.775) 14.203 2.956 ( -0.999 3.778 6.710) 7.765 3.102 ( 2.297 0.430 0.065) 2.338 3.145 ( 0.965 4.286 9.557) 10.519 3.382 ( 1.526 -1.680 5.049) 5.535 3.412 ( 3.782 -2.248 0.243) 4.406 3.643 ( 6.729 5.846 2.536) 9.268 3.694 ( -2.424 -0.053 -4.361) 4.989 3.943 ( -13.932 10.005 1.705) 17.237 4.110 ( -0.519 0.740 3.271) 3.394 4.332 ( 2.955 -15.111 -17.279) 23.143 5.928 ( 1.277 -1.207 1.413) 2.255 6.122 ( 0.982 -0.093 0.436) 1.079 6.161 ( -1.703 -0.467 -0.299) 1.791 6.626 ( 0.098 4.927 -1.195) 5.071 6.669 ( -0.540 -4.520 0.074) 4.553 7.092 ( 2.047 1.677 3.794) 4.626 8.717 ( -2.169 0.057 -4.647) 5.128 9.100 ( 2.728 6.591 -1.778) 7.351 9.228 ( -4.582 -6.624 -1.954) 8.288 11.234 ( 1.025 -2.111 3.156) 3.933 11.750 ( 5.681 3.429 4.546) 8.044 11.854 ( -1.647 -2.700 2.286) 3.902 12.086 ( -1.123 3.902 -1.717) 4.408 12.762 ( 4.208 -4.704 8.725) 10.768 16.151 ( -0.828 0.071 -1.796) 1.979 17.366 ( 3.925 -1.600 9.526) 10.427 17.586 ( 4.346 3.655 3.853) 6.862 18.226 ( -10.681 -1.318 -19.282) 22.082 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( -0.000 18.280 0.614) 18.290 2.954 ( -0.000 -10.943 2.381) 11.199 2.992 ( 0.000 1.537 5.751) 5.953 3.091 ( -0.000 0.564 -0.920) 1.079 3.231 ( -0.000 2.741 10.983) 11.320 3.459 ( -0.000 -3.943 0.341) 3.957 3.474 ( 0.000 2.649 3.007) 4.007 3.527 ( 0.000 12.260 -2.852) 12.587 3.567 ( -0.000 8.413 -7.389) 11.197 3.840 ( 0.000 8.075 3.783) 8.917 4.132 ( -0.000 -8.764 0.675) 8.790 4.400 ( -0.000 -16.983 -9.226) 19.327 5.975 ( -0.000 -3.828 0.875) 3.927 6.137 ( 0.000 0.419 0.507) 0.658 6.151 ( -0.000 -0.410 -0.427) 0.592 6.565 ( -0.000 4.274 -0.330) 4.287 6.719 ( -0.000 -4.537 0.345) 4.550 7.094 ( -0.000 5.729 1.881) 6.029 8.661 ( -0.000 0.022 -2.656) 2.656 8.958 ( -0.000 11.117 -2.636) 11.425 9.325 ( 0.000 -10.391 0.666) 10.412 11.310 ( -0.000 -5.391 1.486) 5.592 11.734 ( 0.000 6.583 1.040) 6.665 11.944 ( -0.000 -4.991 3.331) 6.001 11.999 ( -0.000 6.809 -0.843) 6.861 12.963 ( -0.000 -11.854 5.193) 12.942 16.126 ( -0.000 0.588 -1.149) 1.291 17.556 ( -0.000 0.003 13.850) 13.850 17.564 ( 0.000 5.862 0.940) 5.937 17.958 ( -0.000 -1.624 -18.856) 18.926 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -1.083 17.990 -0.000) 18.023 2.791 ( 1.148 -16.926 0.000) 16.965 3.014 ( 0.891 -0.839 -0.000) 1.224 3.098 ( -0.758 -0.007 0.000) 0.758 3.337 ( 9.880 -4.257 -0.000) 10.758 3.345 ( -0.317 4.698 -0.000) 4.708 3.476 ( 3.821 0.068 -0.000) 3.822 3.605 ( -1.969 5.982 -0.000) 6.298 3.765 ( -6.191 11.515 -0.000) 13.073 3.917 ( 1.724 -18.133 0.000) 18.214 4.027 ( -5.270 14.418 -0.000) 15.350 4.208 ( -0.799 -11.340 0.000) 11.368 5.944 ( 0.383 -1.648 0.000) 1.692 6.141 ( 0.516 0.502 -0.000) 0.720 6.145 ( 0.378 -0.266 -0.000) 0.462 6.614 ( -0.098 4.635 -0.000) 4.637 6.672 ( -0.721 -5.004 0.000) 5.055 7.140 ( 2.076 1.993 -0.000) 2.878 8.662 ( -2.750 -0.027 0.000) 2.751 9.073 ( 0.019 11.687 -0.000) 11.687 9.212 ( -1.303 -11.043 0.000) 11.120 11.268 ( 1.537 -2.046 0.000) 2.559 11.803 ( 2.258 6.702 -0.000) 7.072 11.886 ( 1.373 -6.622 0.000) 6.763 12.065 ( -1.458 3.117 -0.000) 3.442 12.864 ( 4.886 -4.982 0.000) 6.978 16.129 ( -0.902 0.313 0.000) 0.955 17.502 ( 14.137 3.895 -0.000) 14.664 17.711 ( 1.448 -7.061 0.000) 7.208 17.895 ( -18.584 4.973 0.000) 19.238 =================== 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 3/39930 10.0 1484.721 1484.721 1484.721 -0.000 -0.000 0.000 3/39930 20.0 129.256 129.256 129.256 -0.000 -0.000 0.000 3/39930 30.0 53.769 53.769 53.769 -0.000 0.000 0.000 3/39930 40.0 31.785 31.785 31.785 -0.000 0.000 0.000 3/39930 50.0 21.437 21.437 21.437 -0.000 0.000 0.000 3/39930 60.0 15.817 15.817 15.817 -0.000 0.000 0.000 3/39930 70.0 12.441 12.441 12.441 -0.000 0.000 0.000 3/39930 80.0 10.243 10.243 10.243 -0.000 0.000 0.000 3/39930 90.0 8.719 8.719 8.719 -0.000 0.000 0.000 3/39930 100.0 7.606 7.606 7.606 -0.000 0.000 0.000 3/39930 110.0 6.761 6.761 6.761 -0.000 0.000 0.000 3/39930 120.0 6.097 6.097 6.097 -0.000 0.000 0.000 3/39930 130.0 5.561 5.561 5.561 -0.000 0.000 0.000 3/39930 140.0 5.119 5.119 5.119 -0.000 0.000 0.000 3/39930 150.0 4.747 4.747 4.747 -0.000 0.000 0.000 3/39930 160.0 4.430 4.430 4.430 -0.000 0.000 0.000 3/39930 170.0 4.155 4.155 4.155 -0.000 0.000 0.000 3/39930 180.0 3.915 3.915 3.915 -0.000 0.000 0.000 3/39930 190.0 3.702 3.702 3.702 -0.000 0.000 0.000 3/39930 200.0 3.513 3.513 3.513 -0.000 -0.000 0.000 3/39930 210.0 3.343 3.343 3.343 -0.000 -0.000 0.000 3/39930 220.0 3.189 3.189 3.189 -0.000 -0.000 0.000 3/39930 230.0 3.050 3.050 3.050 -0.000 -0.000 0.000 3/39930 240.0 2.923 2.923 2.923 -0.000 -0.000 0.000 3/39930 250.0 2.806 2.806 2.806 -0.000 -0.000 0.000 3/39930 260.0 2.699 2.699 2.699 -0.000 -0.000 0.000 3/39930 270.0 2.599 2.599 2.599 -0.000 -0.000 0.000 3/39930 280.0 2.507 2.507 2.507 -0.000 -0.000 0.000 3/39930 290.0 2.422 2.422 2.422 -0.000 -0.000 0.000 3/39930 300.0 2.342 2.342 2.342 -0.000 -0.000 0.000 3/39930 310.0 2.267 2.267 2.267 -0.000 -0.000 0.000 3/39930 320.0 2.197 2.197 2.197 -0.000 -0.000 0.000 3/39930 330.0 2.131 2.131 2.131 -0.000 -0.000 0.000 3/39930 340.0 2.069 2.069 2.069 -0.000 -0.000 0.000 3/39930 350.0 2.011 2.011 2.011 -0.000 -0.000 0.000 3/39930 360.0 1.956 1.956 1.956 -0.000 -0.000 0.000 3/39930 370.0 1.904 1.904 1.904 -0.000 -0.000 0.000 3/39930 380.0 1.854 1.854 1.854 -0.000 -0.000 0.000 3/39930 390.0 1.808 1.808 1.808 -0.000 -0.000 0.000 3/39930 400.0 1.763 1.763 1.763 -0.000 -0.000 0.000 3/39930 410.0 1.721 1.721 1.721 -0.000 -0.000 0.000 3/39930 420.0 1.680 1.680 1.680 -0.000 -0.000 0.000 3/39930 430.0 1.642 1.642 1.642 -0.000 -0.000 0.000 3/39930 440.0 1.605 1.605 1.605 -0.000 -0.000 0.000 3/39930 450.0 1.570 1.570 1.570 -0.000 -0.000 0.000 3/39930 460.0 1.536 1.536 1.536 -0.000 -0.000 0.000 3/39930 470.0 1.504 1.504 1.504 -0.000 -0.000 0.000 3/39930 480.0 1.473 1.473 1.473 -0.000 -0.000 0.000 3/39930 490.0 1.443 1.443 1.443 -0.000 -0.000 0.000 3/39930 500.0 1.414 1.414 1.414 -0.000 -0.000 0.000 3/39930 510.0 1.387 1.387 1.387 -0.000 -0.000 0.000 3/39930 520.0 1.361 1.361 1.361 -0.000 -0.000 0.000 3/39930 530.0 1.335 1.335 1.335 -0.000 -0.000 0.000 3/39930 540.0 1.311 1.311 1.311 -0.000 -0.000 0.000 3/39930 550.0 1.287 1.287 1.287 -0.000 -0.000 0.000 3/39930 560.0 1.264 1.264 1.264 -0.000 -0.000 0.000 3/39930 570.0 1.242 1.242 1.242 -0.000 -0.000 0.000 3/39930 580.0 1.221 1.221 1.221 -0.000 -0.000 0.000 3/39930 590.0 1.201 1.201 1.201 -0.000 -0.000 0.000 3/39930 600.0 1.181 1.181 1.181 -0.000 -0.000 0.000 3/39930 610.0 1.162 1.162 1.162 -0.000 -0.000 0.000 3/39930 620.0 1.143 1.143 1.143 -0.000 -0.000 0.000 3/39930 630.0 1.125 1.125 1.125 -0.000 -0.000 0.000 3/39930 640.0 1.108 1.108 1.108 -0.000 -0.000 0.000 3/39930 650.0 1.091 1.091 1.091 -0.000 -0.000 0.000 3/39930 660.0 1.075 1.075 1.075 -0.000 -0.000 0.000 3/39930 670.0 1.059 1.059 1.059 -0.000 -0.000 0.000 3/39930 680.0 1.043 1.043 1.043 -0.000 -0.000 0.000 3/39930 690.0 1.028 1.028 1.028 -0.000 -0.000 0.000 3/39930 700.0 1.014 1.014 1.014 -0.000 -0.000 0.000 3/39930 710.0 0.999 0.999 0.999 -0.000 -0.000 0.000 3/39930 720.0 0.986 0.986 0.986 -0.000 -0.000 0.000 3/39930 730.0 0.972 0.972 0.972 -0.000 -0.000 0.000 3/39930 740.0 0.959 0.959 0.959 -0.000 -0.000 0.000 3/39930 750.0 0.946 0.946 0.946 -0.000 -0.000 0.000 3/39930 760.0 0.934 0.934 0.934 -0.000 -0.000 0.000 3/39930 770.0 0.922 0.922 0.922 -0.000 -0.000 0.000 3/39930 780.0 0.910 0.910 0.910 -0.000 -0.000 0.000 3/39930 790.0 0.899 0.899 0.899 -0.000 -0.000 0.000 3/39930 800.0 0.888 0.888 0.888 -0.000 -0.000 0.000 3/39930 810.0 0.877 0.877 0.877 -0.000 -0.000 0.000 3/39930 820.0 0.866 0.866 0.866 -0.000 -0.000 0.000 3/39930 830.0 0.856 0.856 0.856 -0.000 -0.000 0.000 3/39930 840.0 0.846 0.846 0.846 -0.000 -0.000 0.000 3/39930 850.0 0.836 0.836 0.836 -0.000 -0.000 0.000 3/39930 860.0 0.826 0.826 0.826 -0.000 -0.000 0.000 3/39930 870.0 0.817 0.817 0.817 -0.000 -0.000 0.000 3/39930 880.0 0.807 0.807 0.807 -0.000 -0.000 0.000 3/39930 890.0 0.798 0.798 0.798 -0.000 -0.000 0.000 3/39930 900.0 0.790 0.790 0.790 -0.000 -0.000 0.000 3/39930 910.0 0.781 0.781 0.781 -0.000 -0.000 0.000 3/39930 920.0 0.773 0.773 0.773 -0.000 -0.000 0.000 3/39930 930.0 0.764 0.764 0.764 -0.000 -0.000 0.000 3/39930 940.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/39930 950.0 0.748 0.748 0.748 -0.000 -0.000 0.000 3/39930 960.0 0.741 0.741 0.741 -0.000 -0.000 0.000 3/39930 970.0 0.733 0.733 0.733 -0.000 -0.000 0.000 3/39930 980.0 0.725 0.725 0.725 -0.000 -0.000 0.000 3/39930 990.0 0.718 0.718 0.718 -0.000 -0.000 0.000 3/39930 1000.0 0.711 0.711 0.711 -0.000 -0.000 0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:51:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|