----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:34:49]------------------------- 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 3.930790125000000 3.930790125000000 b 3.930790125000000 0.000000000000000 3.930790125000000 c 3.930790125000000 3.930790125000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *2 F 0.76728902155053 0.23271097844947 0.76728902155053 18.998 3 F 0.23271097844947 0.76728902155053 0.76728902155053 18.998 4 F 0.23271097844947 0.76728902155053 0.23271097844947 18.998 5 F 0.23271097844947 0.23271097844947 0.76728902155053 18.998 6 F 0.76728902155053 0.76728902155053 0.23271097844947 18.998 7 F 0.76728902155053 0.23271097844947 0.23271097844947 18.998 *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 7.861580250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.861580250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.861580250000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 F 0.50000000000000 0.26728902155053 0.00000000000000 18.998 > 2 6 F 0.76728902155053 0.00000000000000 0.00000000000000 18.998 > 3 7 F 0.50000000000000 0.73271097844947 0.00000000000000 18.998 > 4 8 F 0.50000000000000 0.00000000000000 0.73271097844947 18.998 > 5 9 F 0.00000000000000 0.00000000000000 0.76728902155053 18.998 > 6 10 F 0.23271097844947 0.00000000000000 0.00000000000000 18.998 > 7 11 F 0.50000000000000 0.76728902155053 0.50000000000000 18.998 > 2 12 F 0.76728902155053 0.50000000000000 0.50000000000000 18.998 > 3 13 F 0.50000000000000 0.23271097844947 0.50000000000000 18.998 > 4 14 F 0.50000000000000 0.50000000000000 0.23271097844947 18.998 > 5 15 F 0.00000000000000 0.50000000000000 0.26728902155053 18.998 > 6 16 F 0.23271097844947 0.50000000000000 0.50000000000000 18.998 > 7 17 F 0.00000000000000 0.26728902155053 0.50000000000000 18.998 > 2 18 F 0.26728902155053 0.00000000000000 0.50000000000000 18.998 > 3 19 F 0.00000000000000 0.73271097844947 0.50000000000000 18.998 > 4 20 F 0.00000000000000 0.00000000000000 0.23271097844947 18.998 > 5 21 F 0.50000000000000 0.00000000000000 0.26728902155053 18.998 > 6 22 F 0.73271097844947 0.00000000000000 0.50000000000000 18.998 > 7 23 F 0.00000000000000 0.76728902155053 0.00000000000000 18.998 > 2 24 F 0.26728902155053 0.50000000000000 0.00000000000000 18.998 > 3 25 F 0.00000000000000 0.23271097844947 0.00000000000000 18.998 > 4 26 F 0.00000000000000 0.50000000000000 0.73271097844947 18.998 > 5 27 F 0.50000000000000 0.50000000000000 0.76728902155053 18.998 > 6 28 F 0.73271097844947 0.50000000000000 0.00000000000000 18.998 > 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 7.861580250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.861580250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.861580250000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 F 0.50000000000000 0.26728902155053 0.00000000000000 18.998 > 2 6 F 0.76728902155053 0.00000000000000 0.00000000000000 18.998 > 3 7 F 0.50000000000000 0.73271097844947 0.00000000000000 18.998 > 4 8 F 0.50000000000000 0.00000000000000 0.73271097844947 18.998 > 5 9 F 0.00000000000000 0.00000000000000 0.76728902155053 18.998 > 6 10 F 0.23271097844947 0.00000000000000 0.00000000000000 18.998 > 7 11 F 0.50000000000000 0.76728902155053 0.50000000000000 18.998 > 2 12 F 0.76728902155053 0.50000000000000 0.50000000000000 18.998 > 3 13 F 0.50000000000000 0.23271097844947 0.50000000000000 18.998 > 4 14 F 0.50000000000000 0.50000000000000 0.23271097844947 18.998 > 5 15 F 0.00000000000000 0.50000000000000 0.26728902155053 18.998 > 6 16 F 0.23271097844947 0.50000000000000 0.50000000000000 18.998 > 7 17 F 0.00000000000000 0.26728902155053 0.50000000000000 18.998 > 2 18 F 0.26728902155053 0.00000000000000 0.50000000000000 18.998 > 3 19 F 0.00000000000000 0.73271097844947 0.50000000000000 18.998 > 4 20 F 0.00000000000000 0.00000000000000 0.23271097844947 18.998 > 5 21 F 0.50000000000000 0.00000000000000 0.26728902155053 18.998 > 6 22 F 0.73271097844947 0.00000000000000 0.50000000000000 18.998 > 7 23 F 0.00000000000000 0.76728902155053 0.00000000000000 18.998 > 2 24 F 0.26728902155053 0.50000000000000 0.00000000000000 18.998 > 3 25 F 0.00000000000000 0.23271097844947 0.00000000000000 18.998 > 4 26 F 0.00000000000000 0.50000000000000 0.73271097844947 18.998 > 5 27 F 0.50000000000000 0.50000000000000 0.76728902155053 18.998 > 6 28 F 0.73271097844947 0.50000000000000 0.00000000000000 18.998 > 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 ---------------------------- 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 -------------------------- Born effective charges -------------------------- 1 Li 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 2 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 3 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 4 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 5 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 6 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 7 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 8 Al 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 9 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 10 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 ---------------------------------------------------------------------------- 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: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:34:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:51]------------------------- 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 3.930790125000000 3.930790125000000 b 3.930790125000000 0.000000000000000 3.930790125000000 c 3.930790125000000 3.930790125000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 F 0.76728902155053 0.23271097844947 0.76728902155053 18.998 3 F 0.23271097844947 0.76728902155053 0.76728902155053 18.998 4 F 0.23271097844947 0.76728902155053 0.23271097844947 18.998 5 F 0.23271097844947 0.23271097844947 0.76728902155053 18.998 6 F 0.76728902155053 0.76728902155053 0.23271097844947 18.998 7 F 0.76728902155053 0.23271097844947 0.23271097844947 18.998 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 7.861580250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.861580250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.861580250000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 F 0.50000000000000 0.26728902155053 0.00000000000000 18.998 > 5 6 F 0.76728902155053 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.73271097844947 0.00000000000000 18.998 > 7 8 F 0.50000000000000 0.00000000000000 0.73271097844947 18.998 > 8 9 F 0.00000000000000 0.00000000000000 0.76728902155053 18.998 > 9 10 F 0.23271097844947 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.76728902155053 0.50000000000000 18.998 > 5 12 F 0.76728902155053 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.23271097844947 0.50000000000000 18.998 > 7 14 F 0.50000000000000 0.50000000000000 0.23271097844947 18.998 > 8 15 F 0.00000000000000 0.50000000000000 0.26728902155053 18.998 > 9 16 F 0.23271097844947 0.50000000000000 0.50000000000000 18.998 > 10 17 F 0.00000000000000 0.26728902155053 0.50000000000000 18.998 > 5 18 F 0.26728902155053 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.73271097844947 0.50000000000000 18.998 > 7 20 F 0.00000000000000 0.00000000000000 0.23271097844947 18.998 > 8 21 F 0.50000000000000 0.00000000000000 0.26728902155053 18.998 > 9 22 F 0.73271097844947 0.00000000000000 0.50000000000000 18.998 > 10 23 F 0.00000000000000 0.76728902155053 0.00000000000000 18.998 > 5 24 F 0.26728902155053 0.50000000000000 0.00000000000000 18.998 > 6 25 F 0.00000000000000 0.23271097844947 0.00000000000000 18.998 > 7 26 F 0.00000000000000 0.50000000000000 0.73271097844947 18.998 > 8 27 F 0.50000000000000 0.50000000000000 0.76728902155053 18.998 > 9 28 F 0.73271097844947 0.50000000000000 0.00000000000000 18.998 > 10 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 ---------------------------- 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 -------------------------- Born effective charges -------------------------- 1 Li 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 2 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 3 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 4 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 5 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 6 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 7 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 8 Al 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 9 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 10 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000017 (xzz) -0.00000017 (xzz) -0.00000017 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:53]------------------------- 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 3.930790125000000 3.930790125000000 b 3.930790125000000 0.000000000000000 3.930790125000000 c 3.930790125000000 3.930790125000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 F 0.76728902155053 0.23271097844947 0.76728902155053 18.998 3 F 0.23271097844947 0.76728902155053 0.76728902155053 18.998 4 F 0.23271097844947 0.76728902155053 0.23271097844947 18.998 5 F 0.23271097844947 0.23271097844947 0.76728902155053 18.998 6 F 0.76728902155053 0.76728902155053 0.23271097844947 18.998 7 F 0.76728902155053 0.23271097844947 0.23271097844947 18.998 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 7.861580250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.861580250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.861580250000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 F 0.50000000000000 0.26728902155053 0.00000000000000 18.998 > 5 6 F 0.76728902155053 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.73271097844947 0.00000000000000 18.998 > 7 8 F 0.50000000000000 0.00000000000000 0.73271097844947 18.998 > 8 9 F 0.00000000000000 0.00000000000000 0.76728902155053 18.998 > 9 10 F 0.23271097844947 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.76728902155053 0.50000000000000 18.998 > 5 12 F 0.76728902155053 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.23271097844947 0.50000000000000 18.998 > 7 14 F 0.50000000000000 0.50000000000000 0.23271097844947 18.998 > 8 15 F 0.00000000000000 0.50000000000000 0.26728902155053 18.998 > 9 16 F 0.23271097844947 0.50000000000000 0.50000000000000 18.998 > 10 17 F 0.00000000000000 0.26728902155053 0.50000000000000 18.998 > 5 18 F 0.26728902155053 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.73271097844947 0.50000000000000 18.998 > 7 20 F 0.00000000000000 0.00000000000000 0.23271097844947 18.998 > 8 21 F 0.50000000000000 0.00000000000000 0.26728902155053 18.998 > 9 22 F 0.73271097844947 0.00000000000000 0.50000000000000 18.998 > 10 23 F 0.00000000000000 0.76728902155053 0.00000000000000 18.998 > 5 24 F 0.26728902155053 0.50000000000000 0.00000000000000 18.998 > 6 25 F 0.00000000000000 0.23271097844947 0.00000000000000 18.998 > 7 26 F 0.00000000000000 0.50000000000000 0.73271097844947 18.998 > 8 27 F 0.50000000000000 0.50000000000000 0.76728902155053 18.998 > 9 28 F 0.73271097844947 0.50000000000000 0.00000000000000 18.998 > 10 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 ---------------------------- 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 0.0000000 0.0000000 0.0000000 2.1049409 -------------------------- Born effective charges -------------------------- 1 Li 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 0.0000000 0.0000000 0.0000000 1.1524349 2 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 3 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 4 F -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 5 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 6 F -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -1.2862003 7 F -1.2862003 0.0000000 0.0000000 0.0000000 -0.9192908 0.0000000 0.0000000 0.0000000 -0.9192908 8 Al 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 0.0000000 0.0000000 0.0000000 2.7136044 9 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 10 K 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 0.0000000 0.0000000 0.0000000 1.1917623 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000017 (xzz) -0.00000017 (xzz) -0.00000017 (xzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.84, Number of G-points: 307, Lambda: 0.13 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: 1.46e-03 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 3.724 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 9.759 ( 0.000 0.000 0.000) 0.000 9.759 ( 0.000 0.000 0.000) 0.000 9.759 ( 0.000 0.000 0.000) 0.000 10.382 ( 0.000 0.000 0.000) 0.000 10.382 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 15.757 ( 0.000 0.000 0.000) 0.000 16.806 ( 0.000 0.000 0.000) 0.000 16.806 ( 0.000 0.000 0.000) 0.000 16.806 ( 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: 1.46e-03 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| 0.598 ( -17.104 17.104 17.104) 29.626 0.598 ( -17.104 17.104 17.104) 29.626 1.184 ( -33.595 33.595 33.595) 58.188 3.782 ( -3.087 3.087 3.087) 5.347 3.782 ( -3.087 3.087 3.087) 5.347 3.788 ( -3.568 3.568 3.568) 6.180 4.694 ( 2.257 -2.257 -2.257) 3.909 4.703 ( 1.747 -1.747 -1.747) 3.025 4.703 ( 1.747 -1.747 -1.747) 3.025 5.176 ( -0.868 0.868 0.868) 1.503 5.176 ( -0.868 0.868 0.868) 1.503 5.991 ( 3.091 -3.091 -3.091) 5.353 6.783 ( 0.980 -0.980 -0.980) 1.698 6.829 ( -1.598 1.598 1.598) 2.768 6.829 ( -1.598 1.598 1.598) 2.768 7.768 ( 1.232 -1.232 -1.232) 2.133 7.768 ( 1.232 -1.232 -1.232) 2.133 9.532 ( 9.545 -9.545 -9.545) 16.533 9.737 ( 1.382 -1.382 -1.382) 2.393 9.737 ( 1.382 -1.382 -1.382) 2.393 10.354 ( -9.708 9.708 9.708) 16.814 10.432 ( -2.911 2.911 2.911) 5.041 10.432 ( -2.911 2.911 2.911) 5.041 11.157 ( -0.136 0.136 0.136) 0.235 11.157 ( -0.136 0.136 0.136) 0.235 11.996 ( -0.332 0.332 0.332) 0.575 15.735 ( 1.269 -1.269 -1.269) 2.199 16.775 ( 1.712 -1.712 -1.712) 2.966 16.775 ( 1.712 -1.712 -1.712) 2.966 19.089 ( 1.108 -1.108 -1.108) 1.920 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.182 ( -16.455 16.455 16.455) 28.500 1.182 ( -16.455 16.455 16.455) 28.500 2.310 ( -31.017 31.017 31.017) 53.723 3.909 ( -3.556 3.556 3.556) 6.159 3.909 ( -3.556 3.556 3.556) 6.159 3.959 ( -6.026 6.026 6.026) 10.438 4.595 ( 3.159 -3.159 -3.159) 5.472 4.634 ( 1.788 -1.788 -1.788) 3.097 4.634 ( 1.788 -1.788 -1.788) 3.097 5.211 ( -1.024 1.024 1.024) 1.773 5.211 ( -1.024 1.024 1.024) 1.773 5.837 ( 5.618 -5.618 -5.618) 9.731 6.734 ( 1.828 -1.828 -1.828) 3.166 6.907 ( -2.821 2.821 2.821) 4.886 6.907 ( -2.821 2.821 2.821) 4.886 7.716 ( 1.549 -1.549 -1.549) 2.683 7.716 ( 1.549 -1.549 -1.549) 2.683 9.175 ( 10.820 -10.820 -10.820) 18.741 9.660 ( 3.014 -3.014 -3.014) 5.221 9.660 ( 3.014 -3.014 -3.014) 5.221 10.573 ( -4.821 4.821 4.821) 8.350 10.573 ( -4.821 4.821 4.821) 8.350 10.711 ( -10.535 10.535 10.535) 18.247 11.168 ( -0.570 0.570 0.570) 0.987 11.168 ( -0.570 0.570 0.570) 0.987 12.010 ( -0.403 0.403 0.403) 0.697 15.672 ( 2.289 -2.289 -2.289) 3.966 16.691 ( 3.035 -3.035 -3.035) 5.256 16.691 ( 3.035 -3.035 -3.035) 5.256 19.036 ( 1.855 -1.855 -1.855) 3.214 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.732 ( -15.127 15.127 15.127) 26.201 1.732 ( -15.127 15.127 15.127) 26.201 3.304 ( -25.627 25.627 25.627) 44.387 3.967 ( 0.936 -0.936 -0.936) 1.621 3.967 ( 0.936 -0.936 -0.936) 1.621 4.185 ( -6.691 6.691 6.691) 11.589 4.503 ( 1.693 -1.693 -1.693) 2.932 4.622 ( -1.654 1.654 1.654) 2.865 4.622 ( -1.654 1.654 1.654) 2.865 5.239 ( -0.493 0.493 0.493) 0.853 5.239 ( -0.493 0.493 0.493) 0.853 5.618 ( 6.659 -6.659 -6.659) 11.534 6.661 ( 2.317 -2.317 -2.317) 4.014 7.016 ( -3.307 3.307 3.307) 5.728 7.016 ( -3.307 3.307 3.307) 5.728 7.670 ( 1.079 -1.079 -1.079) 1.868 7.670 ( 1.079 -1.079 -1.079) 1.868 8.788 ( 11.388 -11.388 -11.388) 19.725 9.540 ( 3.636 -3.636 -3.636) 6.299 9.540 ( 3.636 -3.636 -3.636) 6.299 10.729 ( -3.606 3.606 3.606) 6.246 10.729 ( -3.606 3.606 3.606) 6.246 11.071 ( -10.014 10.014 10.014) 17.344 11.211 ( -2.144 2.144 2.144) 3.714 11.211 ( -2.144 2.144 2.144) 3.714 12.018 ( 0.043 -0.043 -0.043) 0.074 15.582 ( 2.742 -2.742 -2.742) 4.750 16.574 ( 3.553 -3.553 -3.553) 6.154 16.574 ( 3.553 -3.553 -3.553) 6.154 18.968 ( 2.005 -2.005 -2.005) 3.472 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.216 ( -12.424 12.424 12.424) 21.519 2.216 ( -12.424 12.424 12.424) 21.519 3.848 ( 5.169 -5.169 -5.169) 8.952 3.848 ( 5.169 -5.169 -5.169) 8.952 4.014 ( -13.777 13.777 13.777) 23.862 4.399 ( -5.308 5.308 5.308) 9.194 4.516 ( -2.958 2.958 2.958) 5.123 4.733 ( -3.982 3.982 3.982) 6.897 4.733 ( -3.982 3.982 3.982) 6.897 5.241 ( 0.352 -0.352 -0.352) 0.609 5.241 ( 0.352 -0.352 -0.352) 0.609 5.416 ( 4.143 -4.143 -4.143) 7.175 6.582 ( 2.090 -2.090 -2.090) 3.621 7.125 ( -2.791 2.791 2.791) 4.835 7.125 ( -2.791 2.791 2.791) 4.835 7.642 ( 0.524 -0.524 -0.524) 0.908 7.642 ( 0.524 -0.524 -0.524) 0.908 8.405 ( 10.220 -10.220 -10.220) 17.702 9.424 ( 2.881 -2.881 -2.881) 4.991 9.424 ( 2.881 -2.881 -2.881) 4.991 10.805 ( -0.898 0.898 0.898) 1.555 10.805 ( -0.898 0.898 0.898) 1.555 11.313 ( -3.338 3.338 3.338) 5.781 11.313 ( -3.338 3.338 3.338) 5.781 11.391 ( -8.199 8.199 8.199) 14.202 12.000 ( 1.066 -1.066 -1.066) 1.846 15.492 ( 2.301 -2.301 -2.301) 3.986 16.458 ( 2.920 -2.920 -2.920) 5.057 16.458 ( 2.920 -2.920 -2.920) 5.057 18.905 ( 1.520 -1.520 -1.520) 2.633 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.550 ( -5.804 5.804 5.804) 10.052 2.550 ( -5.804 5.804 5.804) 10.052 3.676 ( 3.550 -3.550 -3.550) 6.149 3.676 ( 3.550 -3.550 -3.550) 6.149 4.266 ( -2.750 2.750 2.750) 4.763 4.532 ( -2.051 2.051 2.051) 3.552 4.628 ( -1.560 1.560 1.560) 2.702 4.849 ( -2.071 2.071 2.071) 3.587 4.849 ( -2.071 2.071 2.071) 3.587 5.222 ( 0.516 -0.516 -0.516) 0.894 5.222 ( 0.516 -0.516 -0.516) 0.894 5.372 ( -0.886 0.886 0.886) 1.534 6.527 ( 0.876 -0.876 -0.876) 1.517 7.196 ( -1.143 1.143 1.143) 1.980 7.196 ( -1.143 1.143 1.143) 1.980 7.631 ( 0.174 -0.174 -0.174) 0.301 7.631 ( 0.174 -0.174 -0.174) 0.301 8.131 ( 4.623 -4.623 -4.623) 8.008 9.353 ( 1.087 -1.087 -1.087) 1.882 9.353 ( 1.087 -1.087 -1.087) 1.882 10.815 ( 0.001 -0.001 -0.001) 0.003 10.815 ( 0.001 -0.001 -0.001) 0.003 11.405 ( -1.546 1.546 1.546) 2.678 11.405 ( -1.546 1.546 1.546) 2.678 11.615 ( -4.073 4.073 4.073) 7.055 11.949 ( 1.461 -1.461 -1.461) 2.530 15.434 ( 0.911 -0.911 -0.911) 1.577 16.385 ( 1.141 -1.141 -1.141) 1.976 16.385 ( 1.141 -1.141 -1.141) 1.976 18.868 ( 0.564 -0.564 -0.564) 0.977 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 0.861 ( -0.000 0.000 36.562) 36.562 0.861 ( -0.000 0.000 36.562) 36.562 1.150 ( -0.000 0.000 48.871) 48.871 3.731 ( -0.000 0.000 0.571) 0.571 3.838 ( -0.000 0.000 9.086) 9.086 3.838 ( -0.000 0.000 9.086) 9.086 4.652 ( 0.000 -0.000 -6.335) 6.335 4.652 ( 0.000 -0.000 -6.335) 6.335 4.696 ( 0.000 -0.000 -3.385) 3.385 5.180 ( -0.000 0.000 1.218) 1.218 5.180 ( -0.000 0.000 1.218) 1.218 6.040 ( 0.000 -0.000 -0.567) 0.567 6.816 ( -0.000 0.000 1.214) 1.214 6.816 ( -0.000 0.000 1.214) 1.214 6.819 ( -0.000 0.000 1.550) 1.550 7.785 ( 0.000 -0.000 -0.309) 0.309 7.785 ( 0.000 -0.000 -0.309) 0.309 9.728 ( 0.000 -0.000 -2.713) 2.713 9.728 ( 0.000 -0.000 -2.713) 2.713 9.792 ( -0.000 0.000 2.728) 2.728 9.966 ( 0.000 -0.000 -13.414) 13.414 10.383 ( -0.000 0.000 0.069) 0.069 10.536 ( -0.000 0.000 12.957) 12.957 11.161 ( -0.000 0.000 0.521) 0.521 11.161 ( -0.000 0.000 0.521) 0.521 12.005 ( -0.000 0.000 1.459) 1.459 15.727 ( 0.000 -0.000 -2.507) 2.507 16.819 ( -0.000 0.000 1.094) 1.094 16.819 ( -0.000 0.000 1.094) 1.094 19.026 ( 0.000 -0.000 -7.097) 7.097 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.186 ( 0.731 -0.731 33.917) 33.933 1.337 ( -5.030 5.030 33.319) 34.070 2.069 ( -24.127 24.127 39.755) 52.390 3.789 ( -3.998 3.998 0.241) 5.660 3.970 ( -1.187 1.187 9.912) 10.053 3.976 ( -1.922 1.922 9.844) 10.212 4.571 ( 0.605 -0.605 -5.606) 5.671 4.576 ( -0.098 0.098 -5.536) 5.538 4.662 ( -0.475 0.475 -4.338) 4.390 5.195 ( -0.588 0.588 0.292) 0.882 5.197 ( -0.551 0.551 0.468) 0.909 5.944 ( 6.495 -6.495 -1.445) 9.299 6.774 ( 2.593 -2.593 0.032) 3.667 6.855 ( -2.009 2.009 1.300) 3.125 6.901 ( -2.766 2.766 3.429) 5.202 7.746 ( 2.542 -2.542 0.323) 3.610 7.762 ( 1.749 -1.749 0.177) 2.480 9.319 ( 13.974 -13.974 -10.431) 22.346 9.662 ( 2.088 -2.088 -4.692) 5.544 9.781 ( 3.933 -3.933 3.215) 6.424 10.241 ( -20.216 20.216 -13.467) 31.603 10.457 ( -5.859 5.859 1.231) 8.377 10.714 ( -0.761 0.761 16.940) 16.974 11.158 ( 0.742 -0.742 0.180) 1.065 11.197 ( -1.759 1.759 2.489) 3.519 12.026 ( 0.231 -0.231 2.463) 2.484 15.678 ( 1.170 -1.170 -3.493) 3.865 16.754 ( 5.562 -5.562 1.389) 7.987 16.799 ( 2.939 -2.939 1.485) 4.413 18.958 ( -2.066 2.066 -9.660) 10.092 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.611 ( -6.387 6.387 26.567) 28.060 1.835 ( -6.595 6.595 28.850) 30.320 3.052 ( -24.109 24.109 31.243) 46.245 3.865 ( -2.466 2.466 -3.536) 4.967 4.070 ( 0.998 -0.998 4.545) 4.759 4.136 ( -4.340 4.340 5.734) 8.399 4.522 ( 0.838 -0.838 0.469) 1.274 4.571 ( -2.050 2.050 1.709) 3.365 4.625 ( -0.865 0.865 -2.575) 2.851 5.210 ( -1.385 1.385 -1.972) 2.779 5.211 ( -0.731 0.731 -0.800) 1.307 5.734 ( 8.841 -8.841 -3.063) 12.873 6.702 ( 2.991 -2.991 -0.966) 4.338 6.932 ( -3.500 3.500 0.649) 4.993 7.016 ( -3.065 3.065 4.315) 6.116 7.700 ( 2.168 -2.168 1.719) 3.515 7.718 ( 2.454 -2.454 1.021) 3.617 8.897 ( 10.806 -10.806 -13.451) 20.358 9.537 ( 2.804 -2.804 -6.134) 7.304 9.693 ( 6.550 -6.550 3.030) 9.746 10.467 ( -13.326 13.326 -14.072) 23.520 10.662 ( -8.587 8.587 3.641) 12.677 10.980 ( -5.720 5.720 15.356) 17.356 11.129 ( 0.899 -0.899 -1.655) 2.087 11.293 ( -2.048 2.048 5.655) 6.354 12.048 ( 0.869 -0.869 3.219) 3.446 15.597 ( 1.932 -1.932 -4.003) 4.846 16.631 ( 6.094 -6.094 1.635) 8.771 16.720 ( 5.265 -5.265 1.574) 7.610 18.890 ( -2.144 2.144 -10.483) 10.912 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.066 ( -8.802 8.802 20.557) 24.033 2.288 ( -6.086 6.086 22.822) 24.391 3.791 ( 1.966 -1.966 -8.132) 8.595 3.843 ( -17.199 17.199 19.197) 30.986 4.012 ( 5.553 -5.553 -0.412) 7.864 4.323 ( -6.678 6.678 3.609) 10.110 4.533 ( -0.071 0.071 4.975) 4.976 4.692 ( -4.084 4.084 2.818) 6.427 4.692 ( -3.174 3.174 6.522) 7.918 5.203 ( -1.678 1.678 -5.556) 6.042 5.210 ( -0.577 0.577 -1.909) 2.076 5.495 ( 7.954 -7.954 -3.054) 11.656 6.621 ( 2.847 -2.847 -1.051) 4.162 7.025 ( -4.362 4.362 -0.760) 6.215 7.128 ( -2.460 2.460 3.265) 4.771 7.680 ( 2.193 -2.193 1.933) 3.654 7.686 ( 1.883 -1.883 3.614) 4.489 8.509 ( 9.411 -9.411 -12.525) 18.276 9.411 ( 1.900 -1.900 -5.529) 6.148 9.565 ( 6.993 -6.993 2.578) 10.220 10.568 ( -9.591 9.591 -12.764) 18.624 10.880 ( -2.818 2.818 6.406) 7.544 11.110 ( -4.495 4.495 -4.927) 8.043 11.293 ( -7.446 7.446 10.889) 15.148 11.397 ( -1.075 1.075 5.162) 5.381 12.053 ( 2.191 -2.191 3.432) 4.624 15.505 ( 1.907 -1.907 -3.749) 4.618 16.527 ( 5.430 -5.430 4.057) 8.685 16.601 ( 6.236 -6.236 1.337) 8.920 18.821 ( -2.515 2.515 -10.427) 11.017 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.468 ( -7.267 7.267 15.533) 18.625 2.595 ( -2.030 2.030 10.838) 11.212 3.663 ( 1.541 -1.541 -3.109) 3.797 3.832 ( 8.220 -8.220 -1.339) 11.702 4.230 ( -5.072 5.072 5.924) 9.303 4.493 ( -4.489 4.489 2.121) 6.693 4.649 ( -1.022 1.022 6.711) 6.865 4.820 ( -1.955 1.955 3.742) 4.653 4.824 ( -3.523 3.523 3.155) 5.897 5.186 ( -3.671 3.671 -6.370) 8.217 5.200 ( -0.664 0.664 -1.650) 1.898 5.329 ( 3.246 -3.246 -2.587) 5.270 6.557 ( 1.983 -1.983 0.115) 2.807 7.108 ( -4.269 4.269 -2.292) 6.458 7.191 ( -1.068 1.068 0.124) 1.516 7.663 ( 1.628 -1.628 2.715) 3.560 7.682 ( 2.290 -2.290 3.276) 4.606 8.210 ( 6.226 -6.226 -5.404) 10.332 9.336 ( 0.163 -0.163 -2.977) 2.986 9.448 ( 5.273 -5.273 2.525) 7.873 10.637 ( -8.082 8.082 -10.198) 15.318 10.887 ( 3.619 -3.619 1.275) 5.274 11.258 ( -8.564 8.564 -0.970) 12.150 11.441 ( 0.577 -0.577 0.671) 1.056 11.543 ( -5.401 5.401 5.135) 9.203 12.023 ( 3.538 -3.538 3.413) 6.056 15.434 ( 0.879 -0.879 -2.538) 2.826 16.477 ( 5.275 -5.275 0.863) 7.509 16.484 ( 4.439 -4.439 8.626) 10.669 18.772 ( -3.451 3.451 -9.781) 10.931 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.573 ( 5.698 -5.698 -6.572) 10.398 2.705 ( 1.499 -1.499 10.459) 10.672 3.661 ( 3.832 -3.832 -0.549) 5.447 3.714 ( -2.508 2.508 9.286) 9.940 4.303 ( 1.653 -1.653 0.442) 2.379 4.554 ( 0.356 -0.356 -0.364) 0.622 4.679 ( 1.728 -1.728 2.943) 3.825 4.843 ( 0.708 -0.708 -2.391) 2.592 4.894 ( 0.906 -0.906 1.702) 2.131 5.178 ( -1.480 1.480 -4.991) 5.412 5.219 ( -1.365 1.365 0.823) 2.099 5.278 ( -2.112 2.112 -7.324) 7.909 6.539 ( 0.507 -0.507 1.896) 2.027 7.165 ( -2.842 2.842 -2.376) 4.669 7.177 ( 0.488 -0.488 -3.483) 3.551 7.651 ( 1.365 -1.365 -0.421) 1.975 7.663 ( 1.246 -1.246 2.816) 3.322 8.142 ( 0.164 -0.164 6.614) 6.618 9.338 ( -1.594 1.594 0.395) 2.289 9.394 ( 2.351 -2.351 3.883) 5.112 10.710 ( -6.965 6.965 -7.364) 12.298 10.808 ( 2.311 -2.311 -2.192) 3.935 11.378 ( 2.555 -2.555 -5.204) 6.335 11.408 ( -3.704 3.704 1.168) 5.367 11.618 ( 0.601 -0.601 -3.163) 3.275 11.998 ( 2.093 -2.093 4.914) 5.737 15.414 ( -0.833 0.833 -0.700) 1.370 16.392 ( 2.407 -2.407 0.309) 3.418 16.521 ( 3.530 -3.530 13.356) 14.258 18.759 ( -4.649 4.649 -8.629) 10.848 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.249 ( 10.621 -10.621 -14.127) 20.620 2.598 ( 15.050 -15.050 6.152) 22.155 3.686 ( -5.152 5.152 0.157) 7.287 3.921 ( -2.885 2.885 12.534) 13.182 4.155 ( 9.059 -9.059 -7.473) 14.831 4.470 ( 4.837 -4.837 -3.050) 7.490 4.609 ( 6.250 -6.250 0.205) 8.841 4.756 ( 2.316 -2.316 -5.300) 6.230 4.802 ( 5.606 -5.606 -2.275) 8.248 5.186 ( -1.491 1.491 -2.546) 3.306 5.262 ( -0.564 0.564 1.789) 1.959 5.283 ( -7.708 7.708 -4.531) 11.804 6.575 ( -0.981 0.981 3.017) 3.321 7.098 ( 1.485 -1.485 -5.512) 5.899 7.173 ( 0.602 -0.602 -1.195) 1.468 7.634 ( -0.735 0.735 -0.843) 1.338 7.666 ( 0.997 -0.997 2.034) 2.475 8.325 ( -6.232 6.232 10.954) 14.059 9.411 ( -2.815 2.815 3.032) 5.004 9.434 ( -0.208 0.208 7.279) 7.285 10.738 ( 0.548 -0.548 -4.144) 4.216 10.776 ( -5.061 5.061 -6.241) 9.496 11.206 ( 3.837 -3.837 -11.520) 12.734 11.446 ( 1.931 -1.931 2.057) 3.418 11.472 ( 5.810 -5.810 -6.119) 10.245 12.027 ( 0.660 -0.660 3.939) 4.048 15.454 ( -2.428 2.428 0.860) 3.540 16.380 ( -1.333 1.333 -0.156) 1.891 16.618 ( 2.944 -2.944 15.781) 16.321 18.787 ( -5.630 5.630 -7.037) 10.627 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.795 ( 13.562 -13.562 -15.004) 24.351 2.227 ( 21.601 -21.601 5.333) 31.010 3.625 ( 23.044 -23.044 -17.313) 36.903 3.826 ( -5.683 5.683 -1.464) 8.170 4.074 ( 1.150 -1.150 7.620) 7.792 4.289 ( 6.837 -6.837 -3.210) 10.188 4.517 ( 1.906 -1.906 2.027) 3.372 4.641 ( 4.209 -4.209 -3.412) 6.861 4.650 ( 1.469 -1.469 -3.445) 4.023 5.187 ( -1.466 1.466 -2.798) 3.483 5.274 ( 0.998 -0.998 1.018) 1.741 5.497 ( -9.734 9.734 2.722) 14.033 6.645 ( -1.814 1.814 3.103) 4.026 6.993 ( 1.823 -1.823 -5.539) 6.109 7.109 ( 3.817 -3.817 -0.530) 5.424 7.663 ( -1.695 1.695 0.722) 2.504 7.668 ( 0.289 -0.289 1.101) 1.174 8.642 ( -10.590 10.590 8.756) 17.349 9.525 ( -3.300 3.300 3.837) 6.042 9.562 ( -0.996 0.996 11.683) 11.768 10.682 ( 0.112 -0.112 -4.614) 4.616 10.768 ( -0.385 0.385 -7.579) 7.599 10.942 ( 3.670 -3.670 -18.790) 19.493 11.281 ( 5.717 -5.717 -1.147) 8.166 11.379 ( 5.530 -5.530 2.204) 8.125 12.042 ( 0.946 -0.946 1.849) 2.282 15.536 ( -3.248 3.248 1.442) 4.814 16.445 ( -4.341 4.341 -0.398) 6.152 16.733 ( 2.587 -2.587 14.471) 14.927 18.852 ( -5.927 5.927 -5.086) 9.804 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.295 ( 15.925 -15.925 -11.571) 25.320 1.753 ( 24.498 -24.498 5.471) 35.074 2.768 ( 32.178 -32.178 -16.774) 48.500 3.883 ( -0.548 0.548 -2.361) 2.485 4.005 ( 6.115 -6.115 -1.707) 8.814 4.113 ( 7.541 -7.541 0.499) 10.676 4.505 ( -1.029 1.029 -1.660) 2.207 4.607 ( -1.693 1.693 1.527) 2.840 4.640 ( -1.536 1.536 0.838) 2.329 5.187 ( -0.784 0.784 -1.827) 2.137 5.245 ( 1.855 -1.855 0.032) 2.623 5.746 ( -8.104 8.104 3.398) 11.955 6.721 ( -1.795 1.795 2.411) 3.501 6.896 ( 1.735 -1.735 -3.895) 4.604 7.001 ( 4.785 -4.785 -0.306) 6.773 7.684 ( -1.014 1.014 0.444) 1.501 7.721 ( -1.746 1.746 1.808) 3.060 8.993 ( -12.591 12.591 4.872) 18.460 9.638 ( -2.966 2.966 2.510) 4.888 9.726 ( 0.190 -0.190 13.472) 13.474 10.617 ( 1.765 -1.765 -18.948) 19.112 10.618 ( 1.880 -1.880 -2.841) 3.891 10.633 ( 6.406 -6.406 -7.121) 11.523 11.198 ( 2.396 -2.396 1.588) 3.742 11.268 ( 5.286 -5.286 1.283) 7.585 12.030 ( 1.091 -1.091 0.511) 1.625 15.627 ( -3.165 3.165 1.031) 4.593 16.559 ( -5.560 5.560 -0.344) 7.871 16.819 ( 2.123 -2.123 9.140) 9.621 18.938 ( -5.246 5.246 -2.781) 7.923 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 0.825 ( 17.625 -17.625 -0.000) 24.926 1.215 ( 25.615 -25.615 -0.000) 36.225 1.832 ( 37.680 -37.680 -0.000) 53.287 3.824 ( 3.193 -3.193 -0.000) 4.516 3.852 ( 5.237 -5.237 -0.000) 7.407 3.933 ( 7.729 -7.729 -0.000) 10.930 4.570 ( -4.979 4.979 0.000) 7.042 4.672 ( -2.379 2.379 0.000) 3.365 4.693 ( -1.768 1.768 0.000) 2.500 5.183 ( 0.169 -0.169 -0.000) 0.240 5.201 ( 1.686 -1.686 -0.000) 2.384 5.926 ( -5.359 5.359 0.000) 7.579 6.773 ( -1.246 1.246 0.000) 1.763 6.834 ( 1.358 -1.358 -0.000) 1.921 6.895 ( 3.916 -3.916 -0.000) 5.538 7.723 ( -2.032 2.032 0.000) 2.874 7.769 ( -1.125 1.125 0.000) 1.591 9.323 ( -12.963 12.963 0.000) 18.333 9.711 ( -2.056 2.056 0.000) 2.907 9.803 ( 1.487 -1.487 -0.000) 2.102 10.386 ( 4.939 -4.939 -0.000) 6.985 10.473 ( 4.595 -4.595 -0.000) 6.499 10.529 ( 4.264 -4.264 -0.000) 6.031 11.173 ( 0.979 -0.979 -0.000) 1.384 11.185 ( 2.354 -2.354 -0.000) 3.329 12.010 ( 0.826 -0.826 -0.000) 1.169 15.699 ( -2.408 2.408 0.000) 3.405 16.681 ( -4.901 4.901 0.000) 6.932 16.834 ( 1.336 -1.336 -0.000) 1.889 19.025 ( -3.648 3.648 0.000) 5.158 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.674 ( -0.000 0.000 33.299) 33.299 1.674 ( -0.000 0.000 33.299) 33.299 2.241 ( -0.000 0.000 45.069) 45.069 3.749 ( -0.000 0.000 0.956) 0.956 4.055 ( -0.000 0.000 5.545) 5.545 4.055 ( -0.000 0.000 5.545) 5.545 4.532 ( 0.000 -0.000 -0.087) 0.087 4.532 ( 0.000 -0.000 -0.087) 0.087 4.584 ( 0.000 -0.000 -6.121) 6.121 5.191 ( 0.000 -0.000 -0.537) 0.537 5.191 ( 0.000 -0.000 -0.537) 0.537 6.012 ( 0.000 -0.000 -2.030) 2.030 6.844 ( -0.000 0.000 0.831) 0.831 6.844 ( -0.000 0.000 0.831) 0.831 6.868 ( -0.000 0.000 2.583) 2.583 7.793 ( -0.000 0.000 1.467) 1.467 7.793 ( -0.000 0.000 1.467) 1.467 9.517 ( 0.000 -0.000 -24.883) 24.883 9.632 ( 0.000 -0.000 -5.668) 5.668 9.632 ( 0.000 -0.000 -5.668) 5.668 9.880 ( -0.000 0.000 4.693) 4.693 10.385 ( -0.000 0.000 0.116) 0.116 10.943 ( -0.000 0.000 21.007) 21.007 11.179 ( -0.000 0.000 0.967) 0.967 11.179 ( -0.000 0.000 0.967) 0.967 12.070 ( -0.000 0.000 4.551) 4.551 15.646 ( 0.000 -0.000 -4.381) 4.381 16.854 ( -0.000 0.000 1.923) 1.923 16.854 ( -0.000 0.000 1.923) 1.923 18.791 ( 0.000 -0.000 -12.908) 12.908 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.972 ( 4.022 -4.022 32.548) 33.041 2.074 ( -2.557 2.557 29.642) 29.862 2.959 ( -16.019 16.019 36.287) 42.778 3.787 ( -1.815 1.815 -0.623) 2.642 4.082 ( -1.291 1.291 -2.931) 3.454 4.082 ( -2.101 2.101 -2.931) 4.174 4.525 ( -1.497 1.497 -7.098) 7.407 4.589 ( 0.400 -0.400 9.742) 9.758 4.603 ( -0.834 0.834 10.147) 10.215 5.174 ( 0.222 -0.222 -2.258) 2.280 5.183 ( -0.426 0.426 -1.858) 1.953 5.900 ( 6.683 -6.683 -2.732) 9.838 6.777 ( 3.773 -3.773 0.011) 5.336 6.871 ( -1.887 1.887 -0.353) 2.692 6.973 ( -3.906 3.906 2.546) 6.083 7.792 ( 2.156 -2.156 4.015) 5.042 7.797 ( 1.949 -1.949 3.220) 4.238 8.980 ( 12.051 -12.051 -19.691) 26.042 9.525 ( 2.445 -2.445 -7.028) 7.832 9.786 ( -6.092 6.092 -9.032) 12.482 9.965 ( -7.930 7.930 -2.486) 11.487 10.480 ( -7.559 7.559 0.644) 10.709 11.128 ( 1.175 -1.175 14.122) 14.219 11.168 ( 1.875 -1.875 0.675) 2.736 11.283 ( -3.777 3.777 8.176) 9.766 12.127 ( 0.894 -0.894 6.853) 6.969 15.580 ( 1.001 -1.001 -4.814) 5.017 16.813 ( 5.154 -5.154 3.472) 8.073 16.841 ( 3.116 -3.116 2.049) 4.860 18.668 ( -3.045 3.045 -14.934) 15.543 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.278 ( 0.607 -0.607 29.300) 29.312 2.452 ( -3.039 3.039 23.189) 23.584 3.681 ( -15.649 15.649 20.122) 29.911 3.754 ( 1.554 -1.554 -5.134) 5.584 4.072 ( -0.047 0.047 -0.481) 0.486 4.166 ( -7.435 7.435 -1.308) 10.595 4.503 ( -3.968 3.968 -5.429) 7.808 4.709 ( 0.540 -0.540 11.875) 11.900 4.762 ( -0.695 0.695 12.277) 12.316 5.121 ( 0.753 -0.753 -5.351) 5.456 5.168 ( -0.669 0.669 -2.927) 3.076 5.677 ( 9.116 -9.116 -2.483) 13.129 6.688 ( 3.529 -3.529 -0.287) 4.999 6.917 ( -3.274 3.274 -2.103) 5.085 7.084 ( -3.437 3.437 1.302) 5.032 7.783 ( 3.094 -3.094 4.785) 6.484 7.802 ( 2.504 -2.504 6.499) 7.401 8.534 ( 7.642 -7.642 -17.547) 20.609 9.386 ( 2.070 -2.070 -6.803) 7.407 9.730 ( 3.710 -3.710 -2.147) 5.669 10.125 ( -12.028 12.028 -11.763) 20.681 10.719 ( -11.544 11.544 1.100) 16.363 11.106 ( 3.744 -3.744 -0.165) 5.297 11.282 ( -3.932 3.932 6.899) 8.861 11.451 ( -0.548 0.548 10.608) 10.636 12.177 ( 2.689 -2.689 8.259) 9.092 15.495 ( 1.425 -1.425 -4.603) 5.024 16.742 ( 5.773 -5.773 7.478) 11.072 16.761 ( 5.625 -5.625 1.817) 8.160 18.576 ( -4.441 4.441 -16.139) 17.318 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.603 ( -1.347 1.347 24.514) 24.588 2.700 ( 0.082 -0.082 10.684) 10.684 3.676 ( 0.899 -0.899 0.506) 1.369 3.954 ( 1.548 -1.548 -2.439) 3.277 4.162 ( -5.626 5.626 6.417) 10.222 4.346 ( -8.205 8.205 -1.069) 11.653 4.627 ( -6.767 6.767 0.653) 9.593 4.831 ( 0.329 -0.329 10.291) 10.302 4.887 ( 0.991 -0.991 8.830) 8.940 5.024 ( -0.679 0.679 -7.842) 7.901 5.150 ( -1.151 1.151 -3.225) 3.612 5.455 ( 7.796 -7.796 -1.325) 11.104 6.618 ( 2.638 -2.638 0.925) 3.844 6.972 ( -4.249 4.249 -3.448) 6.928 7.148 ( -1.911 1.911 -1.384) 3.036 7.767 ( 3.273 -3.273 5.218) 6.976 7.784 ( 3.903 -3.903 0.500) 5.542 8.264 ( 3.224 -3.224 -4.577) 6.461 9.294 ( -0.028 0.028 -4.491) 4.491 9.603 ( 5.264 -5.264 -0.506) 7.461 10.253 ( -11.462 11.462 -12.488) 20.462 10.993 ( 0.451 -0.451 -4.388) 4.434 11.014 ( -7.461 7.461 4.421) 11.440 11.420 ( -2.788 2.788 0.631) 3.993 11.558 ( 0.174 -0.174 8.159) 8.163 12.182 ( 4.769 -4.769 7.323) 9.956 15.419 ( 0.878 -0.878 -3.500) 3.714 16.633 ( 6.716 -6.716 1.312) 9.587 16.736 ( 4.999 -4.999 13.322) 15.082 18.504 ( -5.811 5.811 -16.608) 18.530 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.655 ( 6.474 -6.474 -3.925) 9.962 2.882 ( -0.199 0.199 18.960) 18.963 3.772 ( -2.754 2.754 11.239) 11.895 3.802 ( 7.757 -7.757 -1.009) 11.016 4.335 ( -2.410 2.410 3.530) 4.906 4.482 ( -5.114 5.114 -3.220) 7.916 4.676 ( -3.995 3.995 -8.069) 9.850 4.885 ( 0.531 -0.531 3.426) 3.507 4.895 ( 4.153 -4.153 2.456) 6.366 5.057 ( -2.651 2.651 -1.524) 4.047 5.169 ( -2.892 2.892 -1.108) 4.237 5.278 ( 5.864 -5.864 -2.275) 8.599 6.592 ( 1.521 -1.521 2.835) 3.558 7.037 ( -4.808 4.808 -3.242) 7.533 7.138 ( -0.051 0.051 -3.981) 3.982 7.652 ( 2.231 -2.231 -6.878) 7.567 7.751 ( 2.837 -2.837 4.126) 5.755 8.267 ( 1.309 -1.309 10.288) 10.453 9.288 ( -2.265 2.265 -1.185) 3.416 9.507 ( 3.096 -3.096 2.062) 4.840 10.372 ( -10.872 10.872 -11.751) 19.352 10.863 ( 4.469 -4.469 -2.557) 6.818 11.273 ( -8.887 8.887 1.651) 12.677 11.402 ( 2.904 -2.904 -2.587) 4.854 11.616 ( 0.777 -0.777 1.401) 1.781 12.139 ( 4.715 -4.715 5.498) 8.643 15.383 ( -0.535 0.535 -1.721) 1.881 16.496 ( 5.775 -5.775 0.713) 8.198 16.811 ( 4.700 -4.700 18.154) 19.332 18.469 ( -7.631 7.631 -15.858) 19.183 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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 ( 10.888 -10.888 -8.341) 17.512 2.989 ( 8.412 -8.412 12.477) 17.239 3.652 ( 2.716 -2.716 -0.204) 3.847 4.000 ( -3.372 3.372 13.448) 14.268 4.266 ( 6.569 -6.569 -4.019) 10.123 4.496 ( -0.311 0.311 -5.152) 5.171 4.764 ( 0.653 -0.653 4.079) 4.182 4.776 ( 5.221 -5.221 -2.472) 7.786 4.909 ( -0.376 0.376 -0.899) 1.045 4.985 ( -1.503 1.503 -7.661) 7.951 5.156 ( 1.335 -1.335 -3.694) 4.148 5.240 ( -2.834 2.834 0.682) 4.065 6.608 ( 0.456 -0.456 3.627) 3.684 7.069 ( 1.248 -1.248 -4.953) 5.258 7.115 ( -3.948 3.948 -1.570) 5.800 7.575 ( -1.425 1.425 -4.613) 5.034 7.730 ( 2.265 -2.265 2.381) 3.991 8.382 ( -0.264 0.264 10.808) 10.815 9.361 ( -3.676 3.676 1.235) 5.343 9.532 ( -0.420 0.420 7.903) 7.925 10.472 ( -9.471 9.471 -12.436) 18.277 10.741 ( 3.181 -3.181 -2.857) 5.329 11.243 ( 6.713 -6.713 -5.169) 10.810 11.442 ( -3.982 3.982 1.390) 5.800 11.537 ( 4.623 -4.623 -2.756) 7.096 12.110 ( 2.528 -2.528 3.851) 5.255 15.404 ( -2.139 2.139 -0.169) 3.030 16.398 ( 2.839 -2.839 0.213) 4.020 16.915 ( 4.943 -4.943 18.012) 19.321 18.498 ( -9.188 9.188 -12.618) 18.112 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.993 ( 13.836 -13.836 -6.416) 20.592 2.770 ( 18.356 -18.356 6.178) 26.684 3.688 ( -4.389 4.389 0.157) 6.210 3.950 ( 16.073 -16.073 -7.538) 23.948 4.190 ( -0.133 0.133 9.556) 9.558 4.391 ( 3.944 -3.944 -4.064) 6.901 4.636 ( 2.801 -2.801 -3.863) 5.533 4.644 ( 6.952 -6.952 2.306) 10.099 4.744 ( 7.420 -7.420 -2.455) 10.777 5.126 ( -1.220 1.220 -1.889) 2.558 5.224 ( -14.387 14.387 -0.840) 20.363 5.292 ( -0.696 0.696 0.666) 1.189 6.648 ( -0.733 0.733 2.559) 2.761 6.981 ( 1.804 -1.804 -3.595) 4.408 7.154 ( 0.060 -0.060 -0.405) 0.414 7.599 ( -3.211 3.211 -1.350) 4.737 7.703 ( 1.632 -1.632 0.913) 2.481 8.535 ( -5.214 5.214 5.269) 9.063 9.471 ( -4.116 4.116 1.641) 6.047 9.691 ( -2.108 2.108 12.437) 12.789 10.501 ( -6.012 6.012 -14.240) 16.585 10.657 ( 1.463 -1.463 -2.159) 2.990 10.997 ( 8.687 -8.687 -4.615) 13.123 11.388 ( 5.278 -5.278 -1.427) 7.600 11.484 ( 1.494 -1.494 0.918) 2.304 12.095 ( 1.756 -1.756 1.645) 2.979 15.470 ( -3.241 3.241 0.416) 4.602 16.378 ( -1.029 1.029 -0.048) 1.456 16.976 ( 4.711 -4.711 11.075) 12.925 18.602 ( -9.294 9.294 -6.481) 14.655 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.606 ( 15.850 -15.850 -0.000) 22.415 2.333 ( 22.194 -22.194 -0.000) 31.387 3.377 ( 27.491 -27.491 -0.000) 38.878 3.805 ( -4.772 4.772 0.000) 6.749 4.153 ( 6.529 -6.529 -0.000) 9.234 4.272 ( 5.298 -5.298 -0.000) 7.493 4.559 ( 5.777 -5.777 -0.000) 8.170 4.589 ( 0.276 -0.276 -0.000) 0.390 4.599 ( -1.402 1.402 0.000) 1.983 5.148 ( -1.456 1.456 0.000) 2.059 5.286 ( 1.346 -1.346 -0.000) 1.903 5.531 ( -11.840 11.840 0.000) 16.745 6.694 ( -1.738 1.738 0.000) 2.458 6.914 ( 1.962 -1.962 -0.000) 2.775 7.103 ( 3.778 -3.778 -0.000) 5.343 7.671 ( -3.138 3.138 0.000) 4.437 7.682 ( 0.525 -0.525 -0.000) 0.743 8.748 ( -10.346 10.346 0.000) 14.631 9.575 ( -3.747 3.747 0.000) 5.299 9.830 ( -1.074 1.074 0.000) 1.519 10.468 ( -1.244 1.244 0.000) 1.760 10.623 ( 0.551 -0.551 -0.000) 0.780 10.775 ( 7.875 -7.875 -0.000) 11.137 11.277 ( 3.765 -3.765 -0.000) 5.325 11.406 ( 5.260 -5.260 -0.000) 7.438 12.066 ( 1.558 -1.558 -0.000) 2.203 15.554 ( -3.556 3.556 0.000) 5.028 16.440 ( -4.193 4.193 0.000) 5.930 16.944 ( 3.589 -3.589 -0.000) 5.076 18.766 ( -7.693 7.693 0.000) 10.879 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.377 ( -0.000 0.000 26.719) 26.719 2.377 ( -0.000 0.000 26.719) 26.719 3.217 ( -0.000 0.000 38.947) 38.947 3.773 ( -0.000 0.000 1.034) 1.034 3.985 ( 0.000 -0.000 -7.840) 7.840 3.985 ( 0.000 -0.000 -7.840) 7.840 4.425 ( 0.000 -0.000 -7.297) 7.297 4.746 ( -0.000 0.000 14.561) 14.561 4.746 ( -0.000 0.000 14.561) 14.561 5.150 ( 0.000 -0.000 -2.810) 2.810 5.150 ( 0.000 -0.000 -2.810) 2.810 5.936 ( 0.000 -0.000 -4.751) 4.751 6.839 ( 0.000 -0.000 -1.488) 1.488 6.839 ( 0.000 -0.000 -1.488) 1.488 6.932 ( -0.000 0.000 2.775) 2.775 7.872 ( -0.000 0.000 5.539) 5.539 7.872 ( -0.000 0.000 5.539) 5.539 8.858 ( 0.000 -0.000 -30.836) 30.836 9.468 ( 0.000 -0.000 -8.414) 8.414 9.468 ( 0.000 -0.000 -8.414) 8.414 9.998 ( -0.000 0.000 5.240) 5.240 10.388 ( -0.000 0.000 0.126) 0.126 11.204 ( -0.000 0.000 1.127) 1.127 11.204 ( -0.000 0.000 1.127) 1.127 11.430 ( -0.000 0.000 18.989) 18.989 12.244 ( -0.000 0.000 11.220) 11.220 15.534 ( 0.000 -0.000 -5.066) 5.066 16.903 ( -0.000 0.000 2.212) 2.212 16.903 ( -0.000 0.000 2.212) 2.212 18.450 ( 0.000 -0.000 -15.990) 15.990 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.645 ( 1.124 -1.124 24.672) 24.723 2.665 ( -0.751 0.751 20.169) 20.197 3.660 ( -3.226 3.226 17.966) 18.536 3.753 ( 1.951 -1.951 -1.713) 3.247 3.979 ( -5.911 5.911 -3.252) 8.969 4.012 ( -7.046 7.046 5.692) 11.476 4.354 ( -1.561 1.561 -7.041) 7.379 4.885 ( 1.464 -1.464 10.978) 11.171 4.905 ( -0.044 0.044 11.407) 11.407 5.107 ( 1.450 -1.450 -1.464) 2.519 5.124 ( -0.122 0.122 -1.432) 1.442 5.806 ( 5.391 -5.391 -5.460) 9.377 6.765 ( 3.305 -3.305 -1.169) 4.817 6.832 ( -1.544 1.544 -2.823) 3.569 7.013 ( -3.320 3.320 1.005) 4.802 7.919 ( 2.346 -2.346 7.178) 7.908 7.930 ( 1.601 -1.601 7.040) 7.395 8.437 ( 4.407 -4.407 -24.829) 25.599 9.342 ( 1.603 -1.603 -8.571) 8.866 9.490 ( -9.110 9.110 -12.910) 18.239 10.028 ( 1.965 -1.965 3.972) 4.848 10.487 ( -7.931 7.931 -0.043) 11.216 11.188 ( 2.419 -2.419 0.945) 3.549 11.249 ( -2.693 2.693 1.828) 4.225 11.611 ( 0.955 -0.955 13.225) 13.294 12.367 ( 2.542 -2.542 13.833) 14.292 15.467 ( 0.798 -0.798 -4.728) 4.861 16.889 ( 3.317 -3.317 1.992) 5.096 16.907 ( 1.874 -1.874 4.574) 5.287 18.294 ( -2.551 2.551 -16.786) 17.169 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.833 ( 1.562 -1.562 8.423) 8.708 2.911 ( 0.835 -0.835 24.521) 24.549 3.717 ( 0.517 -0.517 3.884) 3.953 3.802 ( -6.815 6.815 -3.825) 10.369 4.129 ( -8.350 8.350 -1.844) 11.952 4.180 ( 1.810 -1.810 0.237) 2.571 4.489 ( -8.613 8.613 9.054) 15.178 4.911 ( 0.290 -0.290 -2.137) 2.176 4.995 ( -1.083 1.083 2.566) 2.989 5.064 ( 4.712 -4.712 7.456) 10.000 5.121 ( 1.875 -1.875 3.206) 4.161 5.600 ( 6.715 -6.715 -4.371) 10.454 6.689 ( 2.533 -2.533 0.419) 3.607 6.847 ( -2.919 2.919 -3.480) 5.400 7.079 ( -2.341 2.341 -1.361) 3.580 7.850 ( 5.692 -5.692 -8.986) 12.064 7.926 ( 4.138 -4.138 6.839) 9.001 8.254 ( -2.139 2.139 0.878) 3.150 9.231 ( 0.004 -0.004 -6.314) 6.314 9.525 ( -6.399 6.399 -13.002) 15.841 10.021 ( 0.009 -0.009 0.351) 0.351 10.717 ( -11.526 11.526 -0.930) 16.327 11.119 ( 4.129 -4.129 1.066) 5.936 11.353 ( -3.906 3.906 1.316) 5.678 11.693 ( 2.365 -2.365 8.131) 8.792 12.416 ( 6.146 -6.146 11.266) 14.229 15.396 ( 0.831 -0.831 -3.672) 3.856 16.800 ( 5.968 -5.968 1.463) 8.566 16.962 ( 0.995 -0.995 11.377) 11.464 18.169 ( -4.253 4.253 -18.492) 19.446 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.772 ( 6.278 -6.278 -1.780) 9.055 3.146 ( 2.394 -2.394 21.200) 21.469 3.842 ( -2.811 2.811 11.641) 12.301 3.914 ( -1.327 1.327 -0.812) 2.045 4.144 ( -7.429 7.429 -7.248) 12.764 4.281 ( -7.407 7.407 -4.759) 11.505 4.583 ( 4.413 -4.413 -3.267) 7.044 4.922 ( -2.509 2.509 -0.798) 3.637 5.043 ( -0.090 0.090 2.159) 2.163 5.083 ( 2.060 -2.060 -0.126) 2.916 5.086 ( 2.252 -2.252 10.416) 10.892 5.408 ( 6.473 -6.473 -3.131) 9.675 6.662 ( 1.468 -1.468 2.534) 3.276 6.891 ( -4.279 4.279 -3.005) 6.757 7.086 ( -0.650 0.650 -3.272) 3.399 7.608 ( 3.227 -3.227 -10.792) 11.717 7.888 ( 4.614 -4.614 4.423) 7.883 8.399 ( -1.605 1.605 11.462) 11.685 9.209 ( -2.550 2.550 -2.684) 4.495 9.498 ( -2.821 2.821 -8.026) 8.963 10.060 ( -5.177 5.177 -4.043) 8.363 10.898 ( -1.906 1.906 -3.086) 4.098 11.101 ( -4.614 4.614 2.606) 7.027 11.419 ( -0.535 0.535 -0.279) 0.806 11.698 ( 3.183 -3.183 3.984) 6.011 12.348 ( 7.773 -7.773 5.971) 12.509 15.353 ( -0.099 0.099 -2.009) 2.013 16.658 ( 7.092 -7.092 0.819) 10.063 17.111 ( 1.933 -1.933 18.475) 18.676 18.074 ( -7.427 7.427 -19.982) 22.574 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.547 ( 9.882 -9.882 -3.341) 14.369 3.266 ( 4.107 -4.107 11.511) 12.893 3.790 ( 8.145 -8.145 -0.064) 11.519 4.068 ( -3.823 3.823 12.279) 13.416 4.346 ( -4.800 4.800 -8.098) 10.566 4.381 ( 7.112 -7.112 -3.069) 10.516 4.421 ( -18.830 18.830 -5.437) 27.179 4.932 ( 7.894 -7.894 0.823) 11.193 4.940 ( 0.709 -0.709 0.779) 1.269 5.106 ( 5.600 -5.600 4.229) 8.979 5.149 ( -4.856 4.856 -0.541) 6.889 5.213 ( 6.501 -6.501 -3.532) 9.849 6.667 ( 1.049 -1.049 2.684) 3.067 6.980 ( -5.594 5.594 -1.345) 8.025 7.044 ( 0.738 -0.738 -3.098) 3.269 7.488 ( -0.689 0.689 -4.819) 4.917 7.824 ( 3.797 -3.797 1.783) 5.658 8.519 ( 1.657 -1.657 7.820) 8.164 9.274 ( -4.147 4.147 -0.192) 5.868 9.529 ( -4.653 4.653 -0.011) 6.580 10.151 ( -7.342 7.342 -5.834) 11.910 10.809 ( 4.429 -4.429 -1.488) 6.438 11.306 ( -8.377 8.377 0.891) 11.881 11.356 ( 5.156 -5.156 -1.126) 7.379 11.631 ( 4.749 -4.749 0.262) 6.722 12.235 ( 5.424 -5.424 2.283) 8.003 15.357 ( -1.461 1.461 -0.547) 2.137 16.508 ( 6.077 -6.077 0.278) 8.599 17.234 ( 5.702 -5.702 15.082) 17.102 18.093 ( -12.003 12.003 -13.772) 21.859 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.265 ( 12.393 -12.393 -0.000) 17.526 3.166 ( 11.427 -11.427 -0.000) 16.160 3.651 ( 2.073 -2.073 -0.000) 2.932 4.184 ( 8.455 -8.455 -0.000) 11.957 4.244 ( -2.576 2.576 0.000) 3.643 4.351 ( -1.906 1.906 0.000) 2.695 4.748 ( 7.645 -7.645 -0.000) 10.812 4.822 ( -13.676 13.676 0.000) 19.341 4.887 ( 5.185 -5.185 -0.000) 7.333 4.903 ( 7.434 -7.434 -0.000) 10.514 5.107 ( 1.191 -1.191 -0.000) 1.685 5.247 ( -3.424 3.424 0.000) 4.843 6.664 ( 0.570 -0.570 -0.000) 0.806 6.998 ( 1.460 -1.460 -0.000) 2.064 7.097 ( -4.425 4.425 0.000) 6.257 7.511 ( -3.084 3.084 0.000) 4.361 7.759 ( 2.682 -2.682 -0.000) 3.793 8.522 ( 0.803 -0.803 -0.000) 1.136 9.378 ( -4.559 4.559 0.000) 6.448 9.674 ( -5.526 5.526 0.000) 7.815 10.269 ( -6.608 6.608 0.000) 9.345 10.704 ( 3.533 -3.533 -0.000) 4.996 11.179 ( 8.663 -8.663 -0.000) 12.251 11.460 ( -4.025 4.025 0.000) 5.692 11.506 ( 5.611 -5.611 -0.000) 7.935 12.157 ( 2.772 -2.772 -0.000) 3.920 15.403 ( -2.625 2.625 0.000) 3.712 16.401 ( 3.001 -3.001 -0.000) 4.244 17.175 ( 6.352 -6.352 -0.000) 8.983 18.306 ( -12.171 12.171 0.000) 17.212 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.859 ( -0.000 0.000 13.635) 13.635 2.859 ( -0.000 0.000 13.635) 13.635 3.795 ( -0.000 0.000 0.785) 0.785 3.854 ( 0.000 -0.000 -1.335) 1.335 3.854 ( 0.000 -0.000 -1.335) 1.335 4.021 ( -0.000 0.000 29.832) 29.832 4.265 ( 0.000 -0.000 -6.050) 6.050 4.955 ( 0.000 -0.000 -2.033) 2.033 4.955 ( 0.000 -0.000 -2.033) 2.033 5.178 ( -0.000 0.000 9.629) 9.629 5.178 ( -0.000 0.000 9.629) 9.629 5.792 ( 0.000 -0.000 -7.400) 7.400 6.779 ( 0.000 -0.000 -3.342) 3.342 6.779 ( 0.000 -0.000 -3.342) 3.342 6.990 ( -0.000 0.000 2.095) 2.095 8.042 ( -0.000 0.000 8.596) 8.596 8.042 ( -0.000 0.000 8.596) 8.596 8.166 ( 0.000 -0.000 -27.090) 27.090 9.254 ( 0.000 -0.000 -9.598) 9.598 9.254 ( 0.000 -0.000 -9.598) 9.598 10.109 ( -0.000 0.000 4.083) 4.083 10.390 ( -0.000 0.000 0.096) 0.096 11.228 ( -0.000 0.000 0.881) 0.881 11.228 ( -0.000 0.000 0.881) 0.881 11.755 ( -0.000 0.000 9.112) 9.112 12.584 ( -0.000 0.000 16.440) 16.440 15.424 ( 0.000 -0.000 -4.143) 4.143 16.951 ( -0.000 0.000 1.776) 1.776 16.951 ( -0.000 0.000 1.776) 1.776 18.088 ( 0.000 -0.000 -14.331) 14.331 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.951 ( 1.690 -1.690 4.857) 5.413 3.053 ( -6.261 6.261 9.691) 13.127 3.772 ( 5.435 -5.435 2.771) 8.171 3.783 ( 0.491 -0.491 4.588) 4.640 3.948 ( -5.563 5.563 0.128) 7.868 4.194 ( 1.143 -1.143 -3.954) 4.271 4.452 ( -8.341 8.341 18.732) 22.137 4.885 ( 1.523 -1.523 -5.652) 6.048 4.922 ( -1.572 1.572 -5.061) 5.528 5.265 ( 2.799 -2.799 9.577) 10.363 5.270 ( 2.339 -2.339 8.887) 9.483 5.654 ( 3.984 -3.984 -7.204) 9.146 6.726 ( 1.106 -1.106 -1.823) 2.402 6.759 ( -1.520 1.520 -2.963) 3.661 7.028 ( -1.302 1.302 0.369) 1.877 7.822 ( 4.639 -4.639 -16.933) 18.159 8.100 ( 3.312 -3.312 7.470) 8.817 8.208 ( -4.834 4.834 6.968) 9.761 9.148 ( -0.193 0.193 -7.525) 7.530 9.217 ( -5.630 5.630 -10.253) 12.981 10.106 ( 3.344 -3.344 2.482) 5.341 10.483 ( -7.468 7.468 -0.213) 10.564 11.207 ( 2.440 -2.440 0.659) 3.513 11.278 ( -3.269 3.269 0.824) 4.697 11.820 ( 1.508 -1.508 5.402) 5.808 12.699 ( 5.270 -5.270 12.469) 14.527 15.374 ( 0.602 -0.602 -2.981) 3.100 16.928 ( 3.476 -3.476 1.234) 5.068 17.017 ( -3.708 3.708 4.607) 6.980 17.934 ( 0.153 -0.153 -13.071) 13.073 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.894 ( 5.042 -5.042 -0.339) 7.138 3.373 ( -7.841 7.841 14.340) 18.127 3.684 ( -0.534 0.534 -6.006) 6.053 3.899 ( -3.168 3.168 9.064) 10.112 4.064 ( -5.934 5.934 -4.346) 9.450 4.107 ( 3.232 -3.232 -2.713) 5.315 4.693 ( 3.856 -3.856 2.680) 6.077 4.833 ( -4.398 4.398 0.522) 6.242 4.933 ( -3.665 3.665 -2.886) 5.932 5.255 ( 5.395 -5.395 3.888) 8.564 5.279 ( 3.821 -3.821 7.892) 9.565 5.477 ( 4.426 -4.426 -5.834) 8.556 6.702 ( 0.384 -0.384 0.471) 0.719 6.782 ( -2.772 2.772 -1.638) 4.249 7.045 ( -0.559 0.559 -1.102) 1.357 7.573 ( 3.771 -3.771 -8.416) 9.963 8.057 ( 5.656 -5.656 3.508) 8.734 8.426 ( -5.809 5.809 7.422) 11.072 9.116 ( -2.406 2.406 -2.983) 4.525 9.253 ( -6.770 6.770 -8.312) 12.679 10.041 ( 2.937 -2.937 0.675) 4.208 10.696 ( -10.361 10.361 -0.614) 14.666 11.141 ( 3.411 -3.411 0.564) 4.856 11.371 ( -3.414 3.414 0.364) 4.842 11.814 ( 2.932 -2.932 2.530) 4.857 12.623 ( 9.573 -9.573 5.214) 14.508 15.336 ( 0.358 -0.358 -1.393) 1.483 16.824 ( 6.178 -6.178 0.562) 8.756 17.249 ( -7.748 7.748 12.063) 16.296 17.761 ( 0.953 -0.953 -14.934) 14.995 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.737 ( 7.891 -7.891 -0.000) 11.160 3.459 ( 6.268 -6.268 -0.000) 8.865 3.915 ( -20.167 20.167 0.000) 28.521 3.974 ( 6.728 -6.728 -0.000) 9.514 4.084 ( -3.495 3.495 0.000) 4.942 4.135 ( -6.603 6.603 0.000) 9.338 4.538 ( 7.646 -7.646 -0.000) 10.812 4.924 ( -1.995 1.995 0.000) 2.821 5.023 ( -5.170 5.170 0.000) 7.312 5.122 ( 7.518 -7.518 -0.000) 10.632 5.268 ( 3.378 -3.378 -0.000) 4.777 5.316 ( 5.640 -5.640 -0.000) 7.977 6.701 ( 0.473 -0.473 -0.000) 0.670 6.853 ( -4.356 4.356 0.000) 6.160 7.038 ( 0.251 -0.251 -0.000) 0.355 7.463 ( 1.547 -1.547 -0.000) 2.188 7.943 ( 5.400 -5.400 -0.000) 7.636 8.576 ( -1.956 1.956 0.000) 2.766 9.177 ( -3.857 3.857 0.000) 5.455 9.362 ( -7.289 7.289 0.000) 10.308 10.022 ( -1.625 1.625 0.000) 2.298 10.861 ( -1.593 1.593 0.000) 2.253 11.131 ( -4.674 4.674 0.000) 6.611 11.415 ( 0.202 -0.202 -0.000) 0.286 11.744 ( 4.289 -4.289 -0.000) 6.066 12.422 ( 9.286 -9.286 -0.000) 13.133 15.330 ( -0.522 0.522 0.000) 0.738 16.668 ( 7.234 -7.234 -0.000) 10.231 17.502 ( 7.166 -7.166 -0.000) 10.135 17.666 ( -14.727 14.727 0.000) 20.828 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 3.010 ( -0.000 0.000 1.578) 1.578 3.010 ( -0.000 0.000 1.578) 1.578 3.807 ( -0.000 0.000 0.292) 0.292 3.920 ( -0.000 0.000 4.137) 4.137 3.920 ( -0.000 0.000 4.137) 4.137 4.164 ( 0.000 -0.000 -2.369) 2.369 4.543 ( -0.000 0.000 13.374) 13.374 4.845 ( 0.000 -0.000 -4.070) 4.070 4.845 ( 0.000 -0.000 -4.070) 4.070 5.386 ( -0.000 0.000 5.476) 5.476 5.386 ( -0.000 0.000 5.476) 5.476 5.628 ( 0.000 -0.000 -5.253) 5.253 6.710 ( 0.000 -0.000 -1.958) 1.958 6.710 ( 0.000 -0.000 -1.958) 1.958 7.024 ( -0.000 0.000 0.776) 0.776 7.699 ( 0.000 -0.000 -11.301) 11.301 8.222 ( -0.000 0.000 5.376) 5.376 8.222 ( -0.000 0.000 5.376) 5.376 9.063 ( 0.000 -0.000 -5.522) 5.522 9.063 ( 0.000 -0.000 -5.522) 5.522 10.176 ( -0.000 0.000 1.539) 1.539 10.392 ( -0.000 0.000 0.036) 0.036 11.242 ( -0.000 0.000 0.328) 0.328 11.242 ( -0.000 0.000 0.328) 0.328 11.883 ( -0.000 0.000 2.552) 2.552 12.889 ( -0.000 0.000 7.780) 7.780 15.355 ( 0.000 -0.000 -1.619) 1.619 16.980 ( -0.000 0.000 0.682) 0.682 16.980 ( -0.000 0.000 0.682) 0.682 17.839 ( 0.000 -0.000 -6.054) 6.054 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.986 ( 2.780 -2.780 -0.000) 3.932 3.143 ( -10.439 10.439 0.000) 14.762 3.835 ( 8.063 -8.063 -0.000) 11.402 3.857 ( -3.965 3.965 0.000) 5.607 3.963 ( -1.444 1.444 0.000) 2.042 4.142 ( 1.066 -1.066 -0.000) 1.508 4.708 ( -6.014 6.014 0.000) 8.505 4.795 ( 2.348 -2.348 -0.000) 3.320 4.845 ( -2.112 2.112 0.000) 2.987 5.382 ( 3.148 -3.148 -0.000) 4.452 5.395 ( 1.906 -1.906 -0.000) 2.696 5.538 ( 4.365 -4.365 -0.000) 6.173 6.701 ( -0.210 0.210 0.000) 0.297 6.720 ( -1.741 1.741 0.000) 2.462 7.032 ( -0.266 0.266 0.000) 0.376 7.598 ( 2.740 -2.740 -0.000) 3.875 8.202 ( 4.267 -4.267 -0.000) 6.035 8.324 ( -5.541 5.541 0.000) 7.836 9.047 ( -1.518 1.518 0.000) 2.147 9.077 ( -3.971 3.971 0.000) 5.615 10.135 ( 3.771 -3.771 -0.000) 5.333 10.480 ( -7.173 7.173 0.000) 10.145 11.215 ( 2.381 -2.381 -0.000) 3.368 11.288 ( -3.380 3.380 0.000) 4.780 11.881 ( 1.503 -1.503 -0.000) 2.126 12.855 ( 6.615 -6.615 -0.000) 9.355 15.338 ( 0.510 -0.510 -0.000) 0.721 16.943 ( 3.537 -3.537 -0.000) 5.001 17.083 ( -8.206 8.206 0.000) 11.606 17.764 ( 3.336 -3.336 -0.000) 4.718 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.480 ( -0.000 -5.493 33.069) 33.522 1.873 ( -0.000 15.933 29.292) 33.345 2.701 ( -0.000 29.015 36.270) 46.447 3.820 ( -0.000 4.125 -1.246) 4.309 4.043 ( -0.000 0.375 5.305) 5.318 4.131 ( -0.000 5.676 6.247) 8.441 4.513 ( -0.000 -0.479 3.333) 3.367 4.572 ( 0.000 2.140 -2.341) 3.172 4.605 ( 0.000 0.843 -5.620) 5.683 5.179 ( 0.000 -1.042 -0.745) 1.281 5.216 ( -0.000 2.427 -1.049) 2.644 5.846 ( 0.000 -12.625 -2.253) 12.824 6.756 ( 0.000 -3.552 -0.328) 3.567 6.865 ( -0.000 1.764 0.970) 2.013 6.985 ( -0.000 5.795 3.426) 6.731 7.729 ( 0.000 -3.896 2.463) 4.609 7.753 ( 0.000 -3.182 0.335) 3.200 9.043 ( 0.000 -16.750 -13.364) 21.428 9.623 ( 0.000 -0.897 -5.494) 5.566 9.863 ( -0.000 -1.337 3.408) 3.661 10.142 ( -0.000 19.134 -17.097) 25.660 10.545 ( -0.000 11.340 1.987) 11.512 10.853 ( -0.000 -8.284 16.779) 18.712 11.205 ( -0.000 2.240 1.799) 2.873 11.253 ( -0.000 6.311 3.842) 7.388 12.060 ( -0.000 -0.578 3.901) 3.943 15.621 ( 0.000 -2.107 -4.214) 4.711 16.653 ( 0.000 -12.703 1.619) 12.806 16.878 ( -0.000 2.015 2.358) 3.102 18.837 ( 0.000 1.229 -11.956) 12.019 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 1.840 ( -6.621 -1.143 28.074) 28.866 2.344 ( 5.399 16.923 25.056) 30.714 3.464 ( -11.844 23.801 26.455) 37.505 3.793 ( -0.628 -2.879 -5.505) 6.244 4.119 ( 1.372 4.579 1.266) 4.945 4.233 ( 0.234 7.931 0.775) 7.972 4.554 ( -0.366 0.983 -2.101) 2.349 4.597 ( -1.230 0.967 4.034) 4.327 4.642 ( -1.871 2.891 9.654) 10.250 5.157 ( -1.152 -1.184 -1.912) 2.526 5.214 ( 0.079 2.290 -4.948) 5.452 5.630 ( 3.276 -15.328 -2.085) 15.812 6.693 ( 2.711 -3.015 -0.651) 4.107 6.920 ( -3.638 2.641 -0.175) 4.499 7.089 ( -0.777 4.900 2.390) 5.506 7.709 ( 0.436 -5.040 1.448) 5.262 7.724 ( 0.935 -2.980 4.312) 5.324 8.699 ( 5.076 -9.632 -13.618) 17.435 9.511 ( 4.596 -0.109 -7.018) 8.390 9.768 ( 11.444 -3.686 1.789) 12.156 10.267 ( -15.993 13.699 -17.056) 27.099 10.747 ( -4.717 12.342 3.663) 13.711 10.936 ( -5.915 -11.939 11.164) 17.383 11.262 ( 1.153 5.633 3.957) 6.979 11.390 ( -0.002 5.382 5.348) 7.588 12.096 ( 1.132 -1.344 4.901) 5.207 15.538 ( 0.781 -2.493 -4.365) 5.087 16.535 ( -0.356 -11.802 2.998) 12.182 16.882 ( 9.798 3.233 3.259) 10.820 18.718 ( -4.301 -0.669 -13.212) 13.911 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.230 ( -9.517 0.913 22.351) 24.310 2.704 ( 8.035 14.175 17.595) 23.981 3.683 ( 0.317 -3.682 -4.116) 5.531 4.015 ( -2.932 8.286 2.793) 9.222 4.088 ( 2.639 3.646 6.490) 7.898 4.387 ( -3.962 9.587 1.588) 10.495 4.613 ( -3.726 5.888 2.232) 7.317 4.700 ( -2.911 1.012 6.612) 7.295 4.822 ( -0.133 4.009 10.591) 11.325 5.110 ( -1.667 -0.721 -10.635) 10.789 5.158 ( -2.301 -1.923 -3.017) 4.254 5.417 ( 3.358 -11.718 0.611) 12.205 6.623 ( 3.380 -1.829 -0.065) 3.844 6.996 ( -4.994 3.723 -1.960) 6.530 7.153 ( -1.448 1.280 -0.330) 1.961 7.673 ( -0.853 -5.635 2.924) 6.406 7.731 ( 1.491 -2.580 4.273) 5.209 8.410 ( 9.022 -2.680 -8.805) 12.889 9.383 ( 3.590 0.786 -6.389) 7.370 9.611 ( 9.231 -5.482 2.024) 10.925 10.383 ( -14.040 9.913 -16.226) 23.636 10.910 ( -1.237 -8.317 6.312) 10.514 11.039 ( -8.375 9.679 2.341) 13.012 11.409 ( -3.500 5.800 4.493) 8.129 11.475 ( 0.704 1.083 4.058) 4.258 12.108 ( 2.955 -2.350 4.667) 6.003 15.454 ( 0.731 -2.041 -3.686) 4.277 16.469 ( -0.277 -8.803 5.669) 10.474 16.815 ( 15.656 3.591 4.655) 16.723 18.622 ( -8.293 -1.421 -13.596) 15.989 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.564 ( -7.144 0.509 14.452) 16.130 2.835 ( 11.895 5.381 5.075) 14.007 3.678 ( -0.878 2.157 6.025) 6.460 3.862 ( 11.611 -4.541 -2.001) 12.627 4.299 ( -2.719 4.480 4.310) 6.785 4.521 ( -2.789 4.135 -0.414) 5.005 4.714 ( -1.443 1.590 -1.547) 2.646 4.779 ( -2.054 -1.192 -0.150) 2.380 4.946 ( 2.598 2.286 4.691) 5.829 5.054 ( -8.369 1.117 -3.979) 9.334 5.159 ( -2.097 0.095 -1.305) 2.472 5.295 ( 2.339 -4.807 0.405) 5.361 6.579 ( 2.816 -0.569 1.353) 3.176 7.070 ( -4.824 3.982 -3.264) 7.056 7.143 ( -2.659 -2.658 -3.370) 5.049 7.666 ( -1.176 -3.155 2.384) 4.125 7.722 ( 2.491 -1.066 2.302) 3.555 8.248 ( 9.006 0.640 1.294) 9.121 9.314 ( -0.039 0.677 -3.513) 3.577 9.498 ( 6.071 -2.842 3.176) 7.418 10.449 ( -13.900 4.395 -14.973) 20.898 10.871 ( 1.759 -4.925 3.665) 6.386 11.273 ( -6.397 8.943 2.156) 11.204 11.427 ( 1.917 -3.130 -2.593) 4.494 11.579 ( -3.180 1.915 3.093) 4.832 12.087 ( 4.305 -1.624 4.009) 6.103 15.399 ( -0.379 -0.789 -2.152) 2.323 16.462 ( 1.799 -3.713 6.135) 7.394 16.737 ( 15.162 1.995 8.543) 17.517 18.568 ( -11.238 -0.684 -12.974) 17.179 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.228 ( -0.000 -8.885 30.368) 31.641 2.509 ( -0.000 10.829 24.600) 26.878 3.457 ( -0.000 17.186 26.906) 31.927 3.764 ( 0.000 -1.930 -3.409) 3.918 4.045 ( -0.000 6.138 -2.256) 6.539 4.111 ( -0.000 9.591 -3.636) 10.257 4.446 ( 0.000 1.688 -7.591) 7.776 4.714 ( -0.000 -2.397 12.008) 12.245 4.763 ( -0.000 1.558 14.861) 14.942 5.143 ( 0.000 -0.664 -2.262) 2.358 5.146 ( 0.000 -0.459 -4.750) 4.772 5.790 ( 0.000 -11.737 -3.156) 12.154 6.751 ( 0.000 -4.302 -0.266) 4.310 6.859 ( 0.000 1.765 -1.814) 2.531 7.040 ( -0.000 5.746 1.213) 5.873 7.811 ( 0.000 -5.090 4.918) 7.078 7.834 ( -0.000 -3.405 6.241) 7.110 8.654 ( 0.000 -9.791 -20.162) 22.413 9.461 ( 0.000 -0.551 -8.368) 8.386 9.736 ( 0.000 16.150 -16.478) 23.073 9.949 ( 0.000 -4.032 3.832) 5.563 10.575 ( -0.000 14.302 0.650) 14.317 11.126 ( 0.000 -6.748 4.976) 8.384 11.252 ( -0.000 3.943 2.120) 4.477 11.446 ( -0.000 1.431 13.260) 13.337 12.210 ( -0.000 -2.764 9.447) 9.843 15.513 ( 0.000 -1.701 -4.870) 5.159 16.729 ( 0.000 -12.365 4.706) 13.230 16.938 ( -0.000 2.982 2.732) 4.044 18.501 ( 0.000 2.638 -16.479) 16.689 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.494 ( -3.352 -6.715 26.949) 27.974 2.846 ( 6.244 10.979 16.812) 21.027 3.690 ( 0.286 -2.724 -1.388) 3.071 3.841 ( -6.858 11.437 1.966) 13.480 4.132 ( -0.621 5.634 0.844) 5.730 4.255 ( 2.451 11.028 4.544) 12.177 4.445 ( -7.562 6.510 -2.396) 10.262 4.812 ( -0.576 -2.671 10.582) 10.929 4.943 ( 1.807 2.657 12.484) 12.891 5.033 ( 0.748 -5.387 -7.811) 9.518 5.122 ( -0.873 -0.365 -1.430) 1.715 5.596 ( 3.516 -11.480 -1.883) 12.153 6.688 ( 2.869 -2.740 0.235) 3.975 6.875 ( -3.595 2.523 -3.533) 5.637 7.102 ( -1.275 2.863 -1.173) 3.346 7.802 ( 0.439 -7.350 5.979) 9.485 7.837 ( 0.551 -5.677 2.937) 6.415 8.385 ( 4.695 1.454 -10.652) 11.731 9.333 ( 2.741 0.075 -8.126) 8.577 9.705 ( 2.736 5.921 -10.085) 12.011 9.979 ( -9.422 0.332 -4.196) 10.319 10.800 ( -4.905 16.937 0.956) 17.659 11.083 ( 2.083 -6.546 2.740) 7.396 11.353 ( -2.092 5.805 2.835) 6.790 11.568 ( 0.368 -2.674 9.401) 9.781 12.261 ( 1.764 -5.966 9.035) 10.970 15.436 ( 0.454 -1.675 -4.213) 4.557 16.668 ( 0.011 -10.677 7.857) 13.256 16.968 ( 8.290 4.278 4.267) 10.258 18.353 ( -5.192 1.071 -17.809) 18.581 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.732 ( -0.975 -4.418 17.032) 17.623 2.980 ( 9.711 4.696 8.971) 14.030 3.725 ( -1.326 1.753 8.084) 8.378 3.966 ( 2.539 3.221 -2.227) 4.667 4.181 ( -6.626 5.566 -2.262) 8.944 4.384 ( -2.115 10.941 -2.346) 11.388 4.580 ( -4.544 -1.510 -3.590) 5.984 4.841 ( -1.917 -11.362 -4.867) 12.508 4.960 ( -2.884 4.969 8.419) 10.192 5.062 ( 4.842 2.830 8.091) 9.845 5.123 ( 0.150 1.024 0.159) 1.047 5.420 ( 4.787 -7.988 -0.737) 9.342 6.641 ( 2.650 -1.421 1.606) 3.409 6.918 ( -5.402 3.688 -4.035) 7.685 7.095 ( -2.403 -2.114 -4.405) 5.445 7.721 ( 2.724 -3.370 -4.046) 5.929 7.808 ( 0.921 -5.371 4.885) 7.318 8.341 ( 5.160 4.160 4.789) 8.178 9.247 ( -1.015 0.865 -5.272) 5.438 9.603 ( 4.816 0.119 -3.670) 6.056 10.057 ( -14.057 3.054 -10.181) 17.623 10.995 ( 5.509 -1.501 0.266) 5.717 11.078 ( -6.808 12.973 2.365) 14.840 11.444 ( 0.981 2.623 0.434) 2.834 11.614 ( -0.649 -3.817 6.022) 7.159 12.235 ( 2.870 -7.836 5.565) 10.030 15.377 ( -0.066 -0.780 -2.765) 2.873 16.640 ( 4.790 -6.095 7.184) 10.569 16.977 ( 9.438 1.984 10.456) 14.224 18.245 ( -10.529 1.435 -18.541) 21.370 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.687 ( 14.839 -0.876 -2.526) 15.078 3.078 ( 1.458 -3.473 15.856) 16.298 3.808 ( 7.636 -5.005 -0.016) 9.130 3.936 ( -0.399 3.279 11.274) 11.748 4.371 ( 0.653 -0.565 1.324) 1.580 4.407 ( -9.545 1.343 -11.057) 14.668 4.532 ( -7.914 10.338 -7.955) 15.258 4.734 ( -5.586 -11.393 -1.621) 12.792 5.057 ( 8.952 -1.444 5.306) 10.506 5.094 ( 3.959 2.365 2.019) 5.034 5.144 ( -0.756 -0.311 0.535) 0.977 5.292 ( 5.218 0.123 -0.824) 5.285 6.633 ( 1.505 -0.703 3.074) 3.494 6.993 ( -5.765 3.965 -2.752) 7.518 7.029 ( -4.400 -3.923 -5.732) 8.222 7.630 ( 4.894 4.618 -4.356) 8.016 7.787 ( 1.754 -3.522 2.992) 4.943 8.408 ( 3.038 -1.246 9.992) 10.518 9.251 ( -4.895 0.803 -2.067) 5.374 9.561 ( 2.273 2.822 2.167) 4.222 10.120 ( -16.258 -0.903 -12.185) 20.337 10.919 ( 7.865 2.159 0.605) 8.178 11.301 ( -5.026 5.313 0.265) 7.318 11.391 ( 4.798 -1.227 -0.021) 4.953 11.616 ( 1.853 -3.280 0.444) 3.794 12.176 ( 2.167 -4.271 3.031) 5.668 15.361 ( -1.447 0.546 -1.081) 1.887 16.568 ( 10.350 -0.340 2.678) 10.697 17.043 ( 6.232 -3.365 16.379) 17.845 18.215 ( -14.584 4.016 -16.473) 22.365 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.418 ( 21.360 -0.982 -3.886) 21.733 3.107 ( 8.843 -10.049 8.787) 16.012 3.666 ( 4.288 -1.650 -0.209) 4.599 4.096 ( -3.268 -6.315 3.810) 8.067 4.198 ( 1.202 -3.868 -0.604) 4.095 4.430 ( 1.156 0.285 -4.882) 5.025 4.619 ( -3.856 -11.561 -2.895) 12.526 4.798 ( -10.863 10.324 0.434) 14.993 4.912 ( 6.257 -5.814 -1.869) 8.743 5.003 ( 12.717 -1.373 1.053) 12.834 5.116 ( 0.491 -0.766 -1.180) 1.490 5.335 ( 1.825 10.043 0.834) 10.242 6.653 ( 0.845 0.253 2.763) 2.900 6.959 ( -3.893 -4.622 -3.781) 7.129 7.095 ( -4.784 3.510 -1.118) 6.038 7.614 ( 4.672 8.162 -1.953) 9.605 7.763 ( 2.062 -0.409 0.949) 2.306 8.456 ( -0.880 -3.505 6.145) 7.129 9.327 ( -7.605 0.859 0.687) 7.684 9.669 ( -0.443 6.123 7.834) 9.953 10.121 ( -17.545 -8.114 -12.239) 22.880 10.886 ( 9.501 8.719 -0.101) 12.895 11.167 ( 5.634 -12.091 -2.335) 13.541 11.466 ( -0.567 2.668 1.436) 3.082 11.510 ( 4.494 -3.509 -2.296) 6.146 12.160 ( 2.927 0.815 1.687) 3.475 15.395 ( -3.021 1.753 -0.029) 3.493 16.485 ( 9.659 4.046 0.441) 10.481 17.091 ( 5.095 -6.136 11.485) 13.983 18.303 ( -16.154 5.688 -8.960) 19.328 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.111 ( 25.484 -0.377 -0.000) 25.487 2.831 ( 19.356 -15.733 -0.000) 24.944 3.687 ( -3.830 3.677 0.000) 5.309 3.877 ( 12.482 -17.107 -0.000) 21.176 4.220 ( -0.507 -5.902 -0.000) 5.923 4.330 ( 2.188 -6.343 -0.000) 6.710 4.523 ( -4.633 -6.604 -0.000) 8.067 4.689 ( 8.936 -2.784 -0.000) 9.360 4.818 ( 14.494 -2.928 -0.000) 14.787 5.105 ( -13.345 4.428 0.000) 14.061 5.118 ( -1.016 1.312 0.000) 1.659 5.459 ( 1.619 14.693 0.000) 14.782 6.677 ( 0.108 1.912 0.000) 1.915 6.922 ( -1.947 -3.625 -0.000) 4.115 7.136 ( -0.996 -1.627 -0.000) 1.907 7.656 ( 2.671 7.640 0.000) 8.093 7.748 ( 3.996 2.427 0.000) 4.675 8.528 ( -8.434 1.864 0.000) 8.638 9.440 ( -7.713 1.418 0.000) 7.842 9.823 ( 0.322 6.546 0.000) 6.554 10.100 ( -18.982 -14.625 -0.000) 23.963 10.883 ( 9.052 7.171 0.000) 11.548 10.936 ( 7.541 -8.283 -0.000) 11.201 11.370 ( 4.047 -5.849 -0.000) 7.113 11.487 ( 2.953 -1.336 -0.000) 3.241 12.143 ( 4.909 1.960 0.000) 5.286 15.463 ( -4.080 2.464 0.000) 4.766 16.466 ( 5.982 8.269 0.000) 10.206 17.037 ( 4.209 -5.353 -0.000) 6.810 18.495 ( -15.178 4.012 0.000) 15.700 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.832 ( -0.000 -3.403 20.506) 20.786 2.946 ( -0.000 7.078 11.727) 13.697 3.725 ( 0.000 -2.457 2.047) 3.198 3.731 ( 0.000 -0.276 -0.404) 0.490 4.006 ( -0.000 9.138 -1.171) 9.213 4.276 ( 0.000 1.228 -6.633) 6.745 4.304 ( -0.000 14.128 19.029) 23.700 4.908 ( 0.000 -3.457 -1.938) 3.963 4.992 ( -0.000 3.091 -0.862) 3.208 5.093 ( 0.000 -7.215 5.999) 9.383 5.176 ( -0.000 -0.210 9.859) 9.861 5.687 ( 0.000 -7.922 -5.769) 9.800 6.742 ( 0.000 -2.510 -0.452) 2.550 6.787 ( 0.000 0.829 -3.922) 4.008 7.045 ( -0.000 3.244 -0.552) 3.291 7.914 ( 0.000 -8.737 -6.191) 10.708 7.973 ( -0.000 -5.797 8.433) 10.233 8.251 ( -0.000 6.833 -6.401) 9.363 9.249 ( 0.000 -0.405 -9.503) 9.512 9.406 ( 0.000 11.271 -12.142) 16.567 10.030 ( 0.000 -6.404 2.922) 7.039 10.578 ( -0.000 15.200 -0.218) 15.202 11.178 ( 0.000 -4.047 0.946) 4.156 11.298 ( -0.000 5.547 1.709) 5.804 11.720 ( -0.000 -3.078 8.754) 9.280 12.489 ( -0.000 -7.943 13.330) 15.517 15.408 ( 0.000 -1.243 -3.954) 4.144 16.862 ( 0.000 -6.767 6.614) 9.462 16.997 ( -0.000 3.953 2.208) 4.528 18.106 ( 0.000 0.889 -16.840) 16.864 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.959 ( 8.876 0.768 7.517) 11.657 3.150 ( -3.362 1.023 15.543) 15.936 3.743 ( -5.570 5.526 -6.013) 9.885 3.795 ( -1.993 2.277 8.596) 9.113 4.099 ( -1.944 3.978 -2.675) 5.173 4.214 ( 2.034 5.856 -5.372) 8.203 4.601 ( -1.828 -1.310 7.281) 7.620 4.815 ( -3.046 -3.211 -4.859) 6.573 5.015 ( -0.052 5.348 -2.168) 5.771 5.091 ( 0.135 -6.207 9.022) 10.952 5.265 ( 5.330 -0.128 9.120) 10.564 5.523 ( 2.834 -6.311 -4.442) 8.221 6.701 ( 2.254 -1.214 0.600) 2.630 6.787 ( -4.431 1.296 -3.002) 5.507 7.043 ( -1.567 -1.483 -3.640) 4.231 7.705 ( 3.198 -2.672 -9.874) 10.717 7.975 ( 2.122 -7.342 6.878) 10.282 8.367 ( -0.494 7.679 6.648) 10.169 9.152 ( -1.874 0.118 -6.968) 7.217 9.425 ( -2.639 10.899 -11.019) 15.721 9.970 ( -1.658 -7.794 0.815) 8.010 10.800 ( -3.563 18.649 -0.570) 18.995 11.120 ( 2.389 -4.510 0.898) 5.182 11.399 ( -0.710 6.502 1.354) 6.679 11.748 ( 1.081 -4.832 5.464) 7.374 12.471 ( 2.594 -13.412 7.790) 15.725 15.355 ( 0.120 -0.852 -2.557) 2.697 16.852 ( 7.747 -3.223 6.364) 10.531 17.103 ( -2.579 3.943 8.427) 9.655 17.925 ( -4.146 -0.862 -18.327) 18.810 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.851 ( 15.717 0.951 -0.585) 15.757 3.332 ( 1.391 -6.174 15.307) 16.564 3.879 ( -9.664 5.859 -0.682) 11.322 3.993 ( -9.870 7.329 0.742) 12.316 4.040 ( 3.867 -0.539 -0.098) 3.905 4.266 ( -2.501 11.206 -7.004) 13.449 4.486 ( 2.015 -11.233 -2.788) 11.747 4.796 ( -6.357 -10.615 0.317) 12.377 5.079 ( -0.775 7.050 -0.391) 7.103 5.144 ( 2.934 0.598 4.145) 5.113 5.257 ( 8.876 -0.605 6.315) 10.910 5.376 ( 5.722 -3.758 -3.257) 7.581 6.688 ( 0.822 -0.781 1.856) 2.174 6.846 ( -5.936 3.167 -1.597) 6.915 6.978 ( -4.318 -5.959 -4.376) 8.561 7.585 ( 6.495 5.378 -4.182) 9.413 7.913 ( 3.523 -6.773 2.806) 8.133 8.527 ( -0.686 2.198 7.275) 7.631 9.145 ( -6.023 0.577 -3.179) 6.834 9.467 ( -1.286 10.362 -5.277) 11.700 9.934 ( -7.757 -6.524 -1.700) 10.277 10.973 ( 6.295 7.037 -0.990) 9.494 11.127 ( -5.830 7.880 1.226) 9.879 11.454 ( 3.583 2.751 0.312) 4.528 11.715 ( 2.331 -5.537 2.341) 6.447 12.332 ( 2.335 -13.397 2.334) 13.798 15.332 ( -0.641 0.114 -0.981) 1.178 16.747 ( 13.776 -0.607 2.095) 13.948 17.313 ( -0.518 -2.276 17.399) 17.555 17.792 ( -12.087 3.736 -19.633) 23.356 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.642 ( 19.311 -0.302 -0.000) 19.314 3.318 ( 3.063 -6.296 -0.000) 7.002 3.807 ( 9.494 -6.587 -0.000) 11.555 4.155 ( -4.213 2.196 0.000) 4.751 4.159 ( -12.379 -5.527 -0.000) 13.557 4.367 ( 1.989 2.691 0.000) 3.346 4.440 ( -10.691 16.507 0.000) 19.667 4.718 ( -5.761 -14.706 -0.000) 15.794 5.109 ( 7.312 2.278 0.000) 7.659 5.111 ( 4.656 -5.253 -0.000) 7.020 5.199 ( 7.998 -3.189 -0.000) 8.611 5.256 ( 4.995 6.896 0.000) 8.515 6.685 ( 0.984 -0.573 -0.000) 1.139 6.938 ( -5.689 -6.065 -0.000) 8.316 6.962 ( -6.909 5.142 0.000) 8.613 7.568 ( 6.937 8.744 0.000) 11.161 7.824 ( 2.414 -4.644 -0.000) 5.234 8.555 ( 1.789 -3.519 -0.000) 3.948 9.222 ( -8.202 0.928 0.000) 8.254 9.590 ( -1.918 10.996 0.000) 11.162 9.961 ( -13.854 -7.919 -0.000) 15.958 10.920 ( 9.503 4.677 0.000) 10.592 11.303 ( -3.496 0.533 0.000) 3.536 11.398 ( 5.942 4.092 0.000) 7.215 11.618 ( 3.907 -6.500 -0.000) 7.584 12.212 ( 0.943 -5.597 -0.000) 5.676 15.349 ( -1.876 1.073 0.000) 2.161 16.597 ( 13.403 0.958 -0.000) 13.437 17.314 ( 5.261 -8.562 -0.000) 10.049 17.948 ( -18.312 9.277 0.000) 20.528 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 3.065 ( -0.000 4.378 0.910) 4.472 3.122 ( 0.000 8.430 4.886) 9.744 3.750 ( -0.000 -10.279 2.427) 10.561 3.855 ( -0.000 3.056 6.631) 7.301 3.973 ( -0.000 5.453 -2.155) 5.864 4.163 ( -0.000 0.035 -2.718) 2.718 4.680 ( -0.000 4.803 10.057) 11.145 4.780 ( -0.000 -3.946 -4.577) 6.043 4.915 ( -0.000 5.692 -2.865) 6.372 5.274 ( -0.000 -8.134 6.028) 10.124 5.386 ( 0.000 0.006 5.485) 5.485 5.540 ( -0.000 -5.477 -5.725) 7.923 6.707 ( -0.000 -0.078 -2.228) 2.230 6.737 ( 0.000 1.175 0.058) 1.177 7.023 ( -0.000 -1.354 -1.018) 1.694 7.642 ( -0.000 -2.613 -8.664) 9.049 8.149 ( -0.000 -6.083 5.210) 8.009 8.326 ( 0.000 7.971 4.800) 9.305 9.062 ( 0.000 -0.101 -5.328) 5.329 9.186 ( -0.000 9.605 -5.873) 11.258 10.077 ( 0.000 -7.834 1.082) 7.908 10.572 ( 0.000 14.929 -0.217) 14.931 11.191 ( -0.000 -3.990 0.258) 3.999 11.326 ( 0.000 6.512 0.654) 6.545 11.848 ( -0.000 -3.046 2.624) 4.020 12.736 ( -0.000 -12.847 6.285) 14.302 15.342 ( 0.000 -0.872 -1.529) 1.760 17.011 ( 0.000 2.011 4.927) 5.322 17.034 ( 0.000 4.572 0.851) 4.651 17.782 ( -0.000 -4.603 -9.150) 10.242 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.998 ( 13.972 3.330 0.000) 14.363 3.444 ( -18.870 14.508 0.000) 23.803 3.597 ( 4.507 -10.972 -0.000) 11.861 3.975 ( -3.257 -0.262 0.000) 3.268 4.037 ( -2.084 11.426 0.000) 11.614 4.122 ( 3.470 -0.457 -0.000) 3.500 4.621 ( 0.503 -11.631 -0.000) 11.642 4.817 ( -3.859 -1.576 -0.000) 4.168 4.979 ( 0.217 8.055 0.000) 8.058 5.232 ( 1.320 -4.857 -0.000) 5.033 5.390 ( 4.764 -0.061 -0.000) 4.765 5.428 ( 3.333 -3.404 -0.000) 4.764 6.699 ( -0.657 0.037 0.000) 0.658 6.767 ( -2.216 1.431 0.000) 2.638 6.981 ( -2.617 -5.833 -0.000) 6.393 7.573 ( 4.388 2.848 0.000) 5.231 8.067 ( 4.418 -7.529 -0.000) 8.729 8.482 ( -4.456 6.951 0.000) 8.257 9.055 ( -4.254 0.084 0.000) 4.255 9.281 ( -1.029 11.553 0.000) 11.599 9.981 ( -0.856 -9.004 -0.000) 9.045 10.791 ( -2.884 18.577 0.000) 18.800 11.130 ( 1.790 -4.084 -0.000) 4.459 11.415 ( 0.015 6.824 0.000) 6.824 11.812 ( 1.485 -4.403 -0.000) 4.647 12.568 ( 3.111 -17.113 -0.000) 17.394 15.324 ( -0.032 -0.469 -0.000) 0.470 16.922 ( 14.218 1.481 -0.000) 14.295 17.292 ( -16.905 9.191 0.000) 19.243 17.622 ( 2.826 -8.424 -0.000) 8.885 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.710 ( 0.000 -5.476 25.302) 25.888 3.143 ( 0.000 8.831 6.433) 10.926 3.709 ( 0.000 1.532 6.841) 7.011 3.891 ( 0.000 12.019 -7.286) 14.055 4.167 ( 0.000 2.254 -3.334) 4.025 4.396 ( 0.000 11.167 -6.088) 12.719 4.481 ( 0.000 -1.513 7.197) 7.354 4.807 ( 0.000 -11.589 -10.964) 15.953 4.943 ( 0.000 3.411 11.628) 12.118 5.084 ( 0.000 4.241 0.835) 4.323 5.167 ( 0.000 -0.548 11.577) 11.590 5.476 ( 0.000 -9.841 -0.514) 9.855 6.692 ( 0.000 -1.363 1.180) 1.803 6.829 ( 0.000 3.095 -5.341) 6.173 7.065 ( 0.000 -2.449 -5.071) 5.631 7.773 ( 0.000 -1.651 -3.075) 3.490 7.790 ( 0.000 -9.457 7.984) 12.376 8.426 ( 0.000 7.253 1.080) 7.333 9.238 ( 0.000 -0.557 -9.181) 9.198 9.701 ( 0.000 13.130 -14.618) 19.649 9.836 ( 0.000 -9.883 0.663) 9.905 10.994 ( 0.000 14.610 2.458) 14.815 11.068 ( -0.000 -1.552 2.227) 2.714 11.454 ( 0.000 7.373 3.042) 7.976 11.603 ( 0.000 -7.467 6.918) 10.179 12.267 ( 0.000 -8.954 5.103) 10.306 15.377 ( 0.000 -1.300 -3.151) 3.409 16.693 ( 0.000 -6.684 13.137) 14.739 17.128 ( 0.000 7.144 3.444) 7.931 18.089 ( 0.000 -3.028 -19.294) 19.530 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 2.915 ( 2.973 -3.800 19.546) 20.133 3.201 ( 9.092 4.480 2.619) 10.469 3.848 ( -0.123 3.590 6.783) 7.676 3.988 ( -8.886 9.142 -6.230) 14.190 4.108 ( 1.071 -0.447 -5.725) 5.841 4.419 ( 0.810 -7.396 -3.354) 8.161 4.476 ( -0.283 11.396 -6.524) 13.134 4.589 ( -5.355 -13.237 -2.435) 14.485 5.118 ( 0.527 4.489 6.420) 7.851 5.138 ( 0.024 3.128 1.286) 3.382 5.261 ( 5.790 -0.376 8.712) 10.467 5.379 ( 1.249 -5.267 1.993) 5.768 6.679 ( 2.505 -0.326 1.480) 2.927 6.846 ( -5.756 4.257 -4.513) 8.463 6.948 ( -1.912 -5.385 -7.386) 9.338 7.735 ( 3.611 0.519 1.518) 3.951 7.793 ( -1.245 -4.052 3.739) 5.653 8.510 ( 4.125 3.810 4.615) 7.268 9.152 ( -3.099 -0.112 -6.850) 7.519 9.637 ( 4.586 2.217 -3.336) 6.089 9.804 ( -10.331 -1.780 -7.931) 13.145 11.030 ( 1.512 -2.628 3.022) 4.281 11.219 ( -1.179 12.240 -0.345) 12.301 11.518 ( 5.435 -1.204 4.092) 6.909 11.612 ( -2.251 -1.948 4.359) 5.278 12.199 ( 0.171 -5.426 0.306) 5.438 15.340 ( -0.440 -0.474 -1.678) 1.798 16.779 ( 5.602 -2.782 14.111) 15.435 17.210 ( 7.285 5.221 5.662) 10.601 17.882 ( -11.603 -3.078 -19.537) 22.930 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 3.194 ( 0.000 6.512 0.143) 6.514 3.246 ( -0.000 -1.995 20.468) 20.565 3.648 ( -0.000 4.676 -13.610) 14.390 3.914 ( -0.000 2.108 7.144) 7.448 4.115 ( -0.000 1.812 0.597) 1.908 4.243 ( -0.000 11.344 -6.963) 13.310 4.503 ( -0.000 -11.902 -3.335) 12.360 4.706 ( -0.000 -10.866 1.025) 10.915 5.077 ( -0.000 7.206 -0.327) 7.214 5.171 ( 0.000 0.874 6.711) 6.767 5.387 ( -0.000 0.021 5.479) 5.479 5.438 ( -0.000 -3.360 -2.170) 3.999 6.721 ( 0.000 1.789 -2.967) 3.465 6.738 ( -0.000 -0.890 2.713) 2.855 6.921 ( 0.000 -6.444 -5.984) 8.794 7.678 ( -0.000 5.881 -2.910) 6.561 7.959 ( -0.000 -9.765 4.934) 10.941 8.515 ( -0.000 6.711 3.786) 7.705 9.059 ( -0.000 -0.106 -4.949) 4.950 9.453 ( -0.000 12.527 -6.084) 13.926 9.848 ( -0.000 -11.431 0.284) 11.434 11.012 ( -0.000 20.175 -0.262) 20.177 11.092 ( -0.000 -3.609 0.555) 3.652 11.503 ( 0.000 8.134 1.123) 8.212 11.740 ( -0.000 -6.445 3.622) 7.393 12.353 ( -0.000 -17.473 2.023) 17.589 15.326 ( -0.000 -0.444 -1.150) 1.233 17.035 ( -0.000 -0.520 14.381) 14.390 17.185 ( 0.000 8.295 1.338) 8.402 17.648 ( 0.000 -6.506 -16.609) 17.838 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 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| 3.116 ( 20.115 6.393 0.000) 21.106 3.367 ( 1.298 -8.636 -0.000) 8.733 3.721 ( -20.459 5.536 0.000) 21.194 3.955 ( 1.354 -1.383 -0.000) 1.935 4.120 ( 2.117 0.169 -0.000) 2.124 4.359 ( 0.114 10.712 0.000) 10.712 4.378 ( -0.688 0.247 0.000) 0.731 4.581 ( -4.597 -15.207 -0.000) 15.887 5.151 ( 0.534 4.995 0.000) 5.024 5.191 ( 1.481 -2.008 -0.000) 2.495 5.388 ( 5.238 -0.092 -0.000) 5.239 5.391 ( 4.012 0.126 -0.000) 4.014 6.712 ( 1.781 1.063 0.000) 2.074 6.804 ( -5.785 2.813 0.000) 6.433 6.815 ( -3.509 -6.502 -0.000) 7.388 7.729 ( 4.821 9.372 0.000) 10.539 7.866 ( 1.076 -9.255 -0.000) 9.317 8.586 ( 0.649 1.036 0.000) 1.222 9.057 ( -4.609 0.078 0.000) 4.609 9.566 ( -0.404 12.630 0.000) 12.636 9.738 ( -4.828 -11.743 -0.000) 12.697 11.055 ( 2.141 -0.536 -0.000) 2.207 11.212 ( -1.975 9.692 0.000) 9.891 11.569 ( 5.562 6.506 0.000) 8.559 11.680 ( 1.389 -6.864 -0.000) 7.003 12.195 ( -1.529 -9.059 -0.000) 9.187 15.320 ( -0.612 0.055 0.000) 0.614 16.985 ( 19.083 3.230 -0.000) 19.354 17.402 ( 2.060 -10.001 -0.000) 10.211 17.488 ( -20.553 7.571 0.000) 21.903 =================== 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 1984.344 1984.344 1984.344 0.000 -0.000 -0.000 3/39930 20.0 329.816 329.816 329.816 0.000 -0.000 -0.000 3/39930 30.0 93.276 93.276 93.276 0.000 -0.000 -0.000 3/39930 40.0 44.709 44.709 44.709 0.000 -0.000 -0.000 3/39930 50.0 27.391 27.391 27.391 0.000 -0.000 -0.000 3/39930 60.0 19.021 19.021 19.021 0.000 -0.000 -0.000 3/39930 70.0 14.268 14.268 14.268 0.000 -0.000 -0.000 3/39930 80.0 11.289 11.289 11.289 0.000 -0.000 -0.000 3/39930 90.0 9.288 9.288 9.288 0.000 -0.000 -0.000 3/39930 100.0 7.873 7.873 7.873 0.000 -0.000 -0.000 3/39930 110.0 6.829 6.829 6.829 0.000 -0.000 -0.000 3/39930 120.0 6.033 6.033 6.033 0.000 -0.000 -0.000 3/39930 130.0 5.409 5.409 5.409 0.000 -0.000 -0.000 3/39930 140.0 4.907 4.907 4.907 0.000 -0.000 -0.000 3/39930 150.0 4.496 4.496 4.496 0.000 -0.000 -0.000 3/39930 160.0 4.153 4.153 4.153 0.000 -0.000 -0.000 3/39930 170.0 3.863 3.863 3.863 0.000 -0.000 -0.000 3/39930 180.0 3.614 3.614 3.614 0.000 -0.000 -0.000 3/39930 190.0 3.398 3.398 3.398 0.000 -0.000 -0.000 3/39930 200.0 3.208 3.208 3.208 0.000 -0.000 -0.000 3/39930 210.0 3.040 3.040 3.040 0.000 -0.000 -0.000 3/39930 220.0 2.891 2.891 2.891 0.000 -0.000 -0.000 3/39930 230.0 2.757 2.757 2.757 0.000 -0.000 -0.000 3/39930 240.0 2.635 2.635 2.635 0.000 -0.000 -0.000 3/39930 250.0 2.525 2.525 2.525 0.000 -0.000 -0.000 3/39930 260.0 2.424 2.424 2.424 0.000 -0.000 -0.000 3/39930 270.0 2.331 2.331 2.331 0.000 -0.000 -0.000 3/39930 280.0 2.246 2.246 2.246 0.000 -0.000 -0.000 3/39930 290.0 2.167 2.167 2.167 0.000 -0.000 -0.000 3/39930 300.0 2.093 2.093 2.093 0.000 -0.000 -0.000 3/39930 310.0 2.025 2.025 2.025 0.000 -0.000 -0.000 3/39930 320.0 1.961 1.961 1.961 0.000 -0.000 -0.000 3/39930 330.0 1.901 1.901 1.901 0.000 -0.000 -0.000 3/39930 340.0 1.845 1.845 1.845 0.000 -0.000 -0.000 3/39930 350.0 1.792 1.792 1.792 0.000 -0.000 -0.000 3/39930 360.0 1.743 1.743 1.743 0.000 -0.000 -0.000 3/39930 370.0 1.696 1.696 1.696 0.000 -0.000 -0.000 3/39930 380.0 1.651 1.651 1.651 0.000 -0.000 -0.000 3/39930 390.0 1.609 1.609 1.609 0.000 -0.000 -0.000 3/39930 400.0 1.569 1.569 1.569 0.000 -0.000 -0.000 3/39930 410.0 1.531 1.531 1.531 0.000 -0.000 -0.000 3/39930 420.0 1.495 1.495 1.495 0.000 -0.000 -0.000 3/39930 430.0 1.460 1.460 1.460 0.000 -0.000 -0.000 3/39930 440.0 1.427 1.427 1.427 0.000 -0.000 -0.000 3/39930 450.0 1.396 1.396 1.396 0.000 -0.000 -0.000 3/39930 460.0 1.366 1.366 1.366 0.000 -0.000 -0.000 3/39930 470.0 1.337 1.337 1.337 0.000 -0.000 -0.000 3/39930 480.0 1.310 1.310 1.310 0.000 -0.000 -0.000 3/39930 490.0 1.283 1.283 1.283 0.000 -0.000 -0.000 3/39930 500.0 1.258 1.258 1.258 0.000 -0.000 -0.000 3/39930 510.0 1.233 1.233 1.233 0.000 -0.000 -0.000 3/39930 520.0 1.210 1.210 1.210 0.000 -0.000 -0.000 3/39930 530.0 1.187 1.187 1.187 0.000 -0.000 -0.000 3/39930 540.0 1.165 1.165 1.165 0.000 -0.000 -0.000 3/39930 550.0 1.144 1.144 1.144 0.000 -0.000 -0.000 3/39930 560.0 1.124 1.124 1.124 0.000 -0.000 -0.000 3/39930 570.0 1.105 1.105 1.105 0.000 -0.000 -0.000 3/39930 580.0 1.086 1.086 1.086 0.000 -0.000 -0.000 3/39930 590.0 1.068 1.068 1.068 0.000 -0.000 -0.000 3/39930 600.0 1.050 1.050 1.050 0.000 -0.000 -0.000 3/39930 610.0 1.033 1.033 1.033 0.000 -0.000 -0.000 3/39930 620.0 1.016 1.016 1.016 0.000 -0.000 -0.000 3/39930 630.0 1.000 1.000 1.000 0.000 -0.000 -0.000 3/39930 640.0 0.985 0.985 0.985 0.000 -0.000 -0.000 3/39930 650.0 0.970 0.970 0.970 0.000 -0.000 -0.000 3/39930 660.0 0.955 0.955 0.955 0.000 -0.000 -0.000 3/39930 670.0 0.941 0.941 0.941 0.000 -0.000 -0.000 3/39930 680.0 0.927 0.927 0.927 0.000 -0.000 -0.000 3/39930 690.0 0.914 0.914 0.914 0.000 -0.000 -0.000 3/39930 700.0 0.901 0.901 0.901 0.000 -0.000 -0.000 3/39930 710.0 0.889 0.889 0.889 0.000 -0.000 -0.000 3/39930 720.0 0.876 0.876 0.876 0.000 -0.000 -0.000 3/39930 730.0 0.864 0.864 0.864 0.000 -0.000 -0.000 3/39930 740.0 0.853 0.853 0.853 0.000 -0.000 -0.000 3/39930 750.0 0.842 0.842 0.842 0.000 -0.000 -0.000 3/39930 760.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/39930 770.0 0.820 0.820 0.820 0.000 -0.000 -0.000 3/39930 780.0 0.809 0.809 0.809 0.000 -0.000 -0.000 3/39930 790.0 0.799 0.799 0.799 0.000 -0.000 -0.000 3/39930 800.0 0.789 0.789 0.789 0.000 -0.000 -0.000 3/39930 810.0 0.780 0.780 0.780 0.000 -0.000 -0.000 3/39930 820.0 0.770 0.770 0.770 0.000 -0.000 -0.000 3/39930 830.0 0.761 0.761 0.761 0.000 -0.000 -0.000 3/39930 840.0 0.752 0.752 0.752 0.000 -0.000 -0.000 3/39930 850.0 0.743 0.743 0.743 0.000 -0.000 -0.000 3/39930 860.0 0.735 0.735 0.735 0.000 -0.000 -0.000 3/39930 870.0 0.726 0.726 0.726 0.000 -0.000 -0.000 3/39930 880.0 0.718 0.718 0.718 0.000 -0.000 -0.000 3/39930 890.0 0.710 0.710 0.710 0.000 -0.000 -0.000 3/39930 900.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/39930 910.0 0.694 0.694 0.694 0.000 -0.000 -0.000 3/39930 920.0 0.687 0.687 0.687 0.000 -0.000 -0.000 3/39930 930.0 0.680 0.680 0.680 0.000 -0.000 -0.000 3/39930 940.0 0.672 0.672 0.672 0.000 -0.000 -0.000 3/39930 950.0 0.665 0.665 0.665 0.000 -0.000 -0.000 3/39930 960.0 0.659 0.659 0.659 0.000 -0.000 -0.000 3/39930 970.0 0.652 0.652 0.652 0.000 -0.000 -0.000 3/39930 980.0 0.645 0.645 0.645 0.000 -0.000 -0.000 3/39930 990.0 0.639 0.639 0.639 0.000 -0.000 -0.000 3/39930 1000.0 0.632 0.632 0.632 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 23:35:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|