----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:01:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.275844975000000 4.275844975000000 b 4.275844975000000 0.000000000000000 4.275844975000000 c 4.275844975000000 4.275844975000000 0.000000000000000 Atomic positions (fractional): *1 F 0.78724660355365 0.21275339644635 0.78724660355365 18.998 2 F 0.78724660355365 0.78724660355365 0.21275339644635 18.998 3 F 0.21275339644635 0.21275339644635 0.78724660355365 18.998 4 F 0.21275339644635 0.78724660355365 0.21275339644635 18.998 5 F 0.78724660355365 0.21275339644635 0.21275339644635 18.998 6 F 0.21275339644635 0.78724660355365 0.78724660355365 18.998 *7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.551689950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.551689950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.551689950000000 Atomic positions (fractional): *1 F 0.50000000000000 0.28724660355365 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.78724660355365 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.71275339644635 18.998 > 3 4 F 0.50000000000000 0.71275339644635 0.00000000000000 18.998 > 4 5 F 0.21275339644635 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.78724660355365 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.78724660355365 0.50000000000000 18.998 > 1 8 F 0.00000000000000 0.50000000000000 0.28724660355365 18.998 > 2 9 F 0.50000000000000 0.50000000000000 0.21275339644635 18.998 > 3 10 F 0.50000000000000 0.21275339644635 0.50000000000000 18.998 > 4 11 F 0.21275339644635 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.78724660355365 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.28724660355365 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.00000000000000 0.28724660355365 18.998 > 2 15 F 0.00000000000000 0.00000000000000 0.21275339644635 18.998 > 3 16 F 0.00000000000000 0.71275339644635 0.50000000000000 18.998 > 4 17 F 0.71275339644635 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.28724660355365 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.78724660355365 0.00000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.78724660355365 18.998 > 2 21 F 0.00000000000000 0.50000000000000 0.71275339644635 18.998 > 3 22 F 0.00000000000000 0.21275339644635 0.00000000000000 18.998 > 4 23 F 0.71275339644635 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.28724660355365 0.50000000000000 0.00000000000000 18.998 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.551689950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.551689950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.551689950000000 Atomic positions (fractional): *1 F 0.50000000000000 0.28724660355365 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.78724660355365 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.71275339644635 18.998 > 3 4 F 0.50000000000000 0.71275339644635 0.00000000000000 18.998 > 4 5 F 0.21275339644635 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.78724660355365 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.78724660355365 0.50000000000000 18.998 > 1 8 F 0.00000000000000 0.50000000000000 0.28724660355365 18.998 > 2 9 F 0.50000000000000 0.50000000000000 0.21275339644635 18.998 > 3 10 F 0.50000000000000 0.21275339644635 0.50000000000000 18.998 > 4 11 F 0.21275339644635 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.78724660355365 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.28724660355365 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.00000000000000 0.28724660355365 18.998 > 2 15 F 0.00000000000000 0.00000000000000 0.21275339644635 18.998 > 3 16 F 0.00000000000000 0.71275339644635 0.50000000000000 18.998 > 4 17 F 0.71275339644635 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.28724660355365 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.78724660355365 0.00000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.78724660355365 18.998 > 2 21 F 0.00000000000000 0.50000000000000 0.71275339644635 18.998 > 3 22 F 0.00000000000000 0.21275339644635 0.00000000000000 18.998 > 4 23 F 0.71275339644635 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.28724660355365 0.50000000000000 0.00000000000000 18.998 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 -------------------------- Born effective charges -------------------------- 1 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 2 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 3 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 4 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 5 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 6 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 7 Ge 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 8 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 9 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), 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 23:01:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:51]------------------------- 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 4.275844975000000 4.275844975000000 b 4.275844975000000 0.000000000000000 4.275844975000000 c 4.275844975000000 4.275844975000000 0.000000000000000 Atomic positions (fractional): 1 F 0.78724660355365 0.21275339644635 0.78724660355365 18.998 2 F 0.78724660355365 0.78724660355365 0.21275339644635 18.998 3 F 0.21275339644635 0.21275339644635 0.78724660355365 18.998 4 F 0.21275339644635 0.78724660355365 0.21275339644635 18.998 5 F 0.78724660355365 0.21275339644635 0.21275339644635 18.998 6 F 0.21275339644635 0.78724660355365 0.78724660355365 18.998 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.551689950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.551689950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.551689950000000 Atomic positions (fractional): 1 F 0.50000000000000 0.28724660355365 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.78724660355365 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.71275339644635 18.998 > 3 4 F 0.50000000000000 0.71275339644635 0.00000000000000 18.998 > 4 5 F 0.21275339644635 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.78724660355365 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.78724660355365 0.50000000000000 18.998 > 1 8 F 0.00000000000000 0.50000000000000 0.28724660355365 18.998 > 2 9 F 0.50000000000000 0.50000000000000 0.21275339644635 18.998 > 3 10 F 0.50000000000000 0.21275339644635 0.50000000000000 18.998 > 4 11 F 0.21275339644635 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.78724660355365 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.28724660355365 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.00000000000000 0.28724660355365 18.998 > 2 15 F 0.00000000000000 0.00000000000000 0.21275339644635 18.998 > 3 16 F 0.00000000000000 0.71275339644635 0.50000000000000 18.998 > 4 17 F 0.71275339644635 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.28724660355365 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.78724660355365 0.00000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.78724660355365 18.998 > 2 21 F 0.00000000000000 0.50000000000000 0.71275339644635 18.998 > 3 22 F 0.00000000000000 0.21275339644635 0.00000000000000 18.998 > 4 23 F 0.71275339644635 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.28724660355365 0.50000000000000 0.00000000000000 18.998 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 -------------------------- Born effective charges -------------------------- 1 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 2 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 3 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 4 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 5 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 6 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 7 Ge 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 8 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 9 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000073 (zzz) 0.00000073 (zzz) 0.00000073 (zzz) 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 23:01:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.275844975000000 4.275844975000000 b 4.275844975000000 0.000000000000000 4.275844975000000 c 4.275844975000000 4.275844975000000 0.000000000000000 Atomic positions (fractional): 1 F 0.78724660355365 0.21275339644635 0.78724660355365 18.998 2 F 0.78724660355365 0.78724660355365 0.21275339644635 18.998 3 F 0.21275339644635 0.21275339644635 0.78724660355365 18.998 4 F 0.21275339644635 0.78724660355365 0.21275339644635 18.998 5 F 0.78724660355365 0.21275339644635 0.21275339644635 18.998 6 F 0.21275339644635 0.78724660355365 0.78724660355365 18.998 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.551689950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.551689950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.551689950000000 Atomic positions (fractional): 1 F 0.50000000000000 0.28724660355365 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.78724660355365 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.71275339644635 18.998 > 3 4 F 0.50000000000000 0.71275339644635 0.00000000000000 18.998 > 4 5 F 0.21275339644635 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.78724660355365 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.78724660355365 0.50000000000000 18.998 > 1 8 F 0.00000000000000 0.50000000000000 0.28724660355365 18.998 > 2 9 F 0.50000000000000 0.50000000000000 0.21275339644635 18.998 > 3 10 F 0.50000000000000 0.21275339644635 0.50000000000000 18.998 > 4 11 F 0.21275339644635 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.78724660355365 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.28724660355365 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.00000000000000 0.28724660355365 18.998 > 2 15 F 0.00000000000000 0.00000000000000 0.21275339644635 18.998 > 3 16 F 0.00000000000000 0.71275339644635 0.50000000000000 18.998 > 4 17 F 0.71275339644635 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.28724660355365 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.78724660355365 0.00000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.78724660355365 18.998 > 2 21 F 0.00000000000000 0.50000000000000 0.71275339644635 18.998 > 3 22 F 0.00000000000000 0.21275339644635 0.00000000000000 18.998 > 4 23 F 0.71275339644635 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.28724660355365 0.50000000000000 0.00000000000000 18.998 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 0.0000000 0.0000000 0.0000000 2.0152537 -------------------------- Born effective charges -------------------------- 1 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 2 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 3 F -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 4 F -0.8168076 0.0000000 0.0000000 0.0000000 -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 5 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 6 F -1.1682352 0.0000000 0.0000000 0.0000000 -0.8168076 0.0000000 0.0000000 0.0000000 -0.8168076 7 Ge 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 0.0000000 0.0000000 0.0000000 3.1537877 8 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 9 Rb 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 0.0000000 0.0000000 0.0000000 1.2249566 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000073 (zzz) 0.00000073 (zzz) 0.00000073 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 13.664 ( 0.000 0.000 0.000) 0.000 13.664 ( 0.000 0.000 0.000) 0.000 17.039 ( 0.000 0.000 0.000) 0.000 17.039 ( 0.000 0.000 0.000) 0.000 17.039 ( 0.000 0.000 0.000) 0.000 17.252 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -9.263 9.263 9.263) 16.044 0.328 ( -9.263 9.263 9.263) 16.044 0.510 ( -14.580 14.580 14.580) 25.253 1.881 ( -1.848 1.848 1.848) 3.201 1.887 ( -2.109 2.109 2.109) 3.652 1.887 ( -2.109 2.109 2.109) 3.652 2.309 ( 0.698 -0.698 -0.698) 1.208 2.309 ( 0.698 -0.698 -0.698) 1.208 2.319 ( 0.177 -0.177 -0.177) 0.307 2.662 ( -0.646 0.646 0.646) 1.119 2.662 ( -0.646 0.646 0.646) 1.119 3.699 ( 2.960 -2.960 -2.960) 5.128 5.984 ( -0.026 0.026 0.026) 0.046 5.993 ( -0.483 0.483 0.483) 0.837 5.993 ( -0.483 0.483 0.483) 0.837 9.153 ( 0.281 -0.281 -0.281) 0.487 9.153 ( 0.281 -0.281 -0.281) 0.487 9.193 ( -1.929 1.929 1.929) 3.341 9.641 ( 0.022 -0.022 -0.022) 0.038 9.641 ( 0.022 -0.022 -0.022) 0.038 10.557 ( 0.486 -0.486 -0.486) 0.842 13.675 ( -0.601 0.601 0.601) 1.042 13.675 ( -0.601 0.601 0.601) 1.042 17.035 ( 0.220 -0.220 -0.220) 0.380 17.035 ( 0.220 -0.220 -0.220) 0.380 17.249 ( 0.151 -0.151 -0.151) 0.262 18.125 ( 0.204 -0.204 -0.204) 0.354 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -8.737 8.737 8.737) 15.133 0.645 ( -8.737 8.737 8.737) 15.133 1.023 ( -14.628 14.628 14.628) 25.337 1.967 ( -2.876 2.876 2.876) 4.981 1.976 ( -2.576 2.576 2.576) 4.462 1.976 ( -2.576 2.576 2.576) 4.462 2.280 ( 0.830 -0.830 -0.830) 1.438 2.280 ( 0.830 -0.830 -0.830) 1.438 2.311 ( 0.261 -0.261 -0.261) 0.453 2.692 ( -0.974 0.974 0.974) 1.686 2.692 ( -0.974 0.974 0.974) 1.686 3.545 ( 5.840 -5.840 -5.840) 10.115 5.985 ( -0.037 0.037 0.037) 0.064 6.015 ( -0.761 0.761 0.761) 1.319 6.015 ( -0.761 0.761 0.761) 1.319 9.140 ( 0.436 -0.436 -0.436) 0.756 9.140 ( 0.436 -0.436 -0.436) 0.756 9.287 ( -3.304 3.304 3.304) 5.723 9.641 ( 0.007 -0.007 -0.007) 0.011 9.641 ( 0.007 -0.007 -0.007) 0.011 10.531 ( 0.968 -0.968 -0.968) 1.677 13.704 ( -0.967 0.967 0.967) 1.674 13.704 ( -0.967 0.967 0.967) 1.674 17.024 ( 0.369 -0.369 -0.369) 0.639 17.024 ( 0.369 -0.369 -0.369) 0.639 17.242 ( 0.236 -0.236 -0.236) 0.409 18.115 ( 0.346 -0.346 -0.346) 0.599 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -7.393 7.393 7.393) 12.805 0.931 ( -7.393 7.393 7.393) 12.805 1.532 ( -14.310 14.310 14.310) 24.787 2.036 ( -0.489 0.489 0.489) 0.847 2.036 ( -0.489 0.489 0.489) 0.847 2.069 ( -2.754 2.754 2.754) 4.770 2.269 ( -0.429 0.429 0.429) 0.744 2.269 ( -0.429 0.429 0.429) 0.744 2.303 ( 0.121 -0.121 -0.121) 0.210 2.726 ( -0.919 0.919 0.919) 1.591 2.726 ( -0.919 0.919 0.919) 1.591 3.292 ( 8.496 -8.496 -8.496) 14.715 5.987 ( -0.030 0.030 0.030) 0.053 6.042 ( -0.735 0.735 0.735) 1.273 6.042 ( -0.735 0.735 0.735) 1.273 9.125 ( 0.401 -0.401 -0.401) 0.695 9.125 ( 0.401 -0.401 -0.401) 0.695 9.412 ( -3.625 3.625 3.625) 6.279 9.641 ( -0.018 0.018 0.018) 0.032 9.641 ( -0.018 0.018 0.018) 0.032 10.491 ( 1.288 -1.288 -1.288) 2.231 13.739 ( -0.960 0.960 0.960) 1.663 13.739 ( -0.960 0.960 0.960) 1.663 17.011 ( 0.385 -0.385 -0.385) 0.668 17.011 ( 0.385 -0.385 -0.385) 0.668 17.233 ( 0.225 -0.225 -0.225) 0.389 18.102 ( 0.365 -0.365 -0.365) 0.632 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -4.652 4.652 4.652) 8.058 1.148 ( -4.652 4.652 4.652) 8.058 2.008 ( -12.014 12.014 12.014) 20.808 2.016 ( 1.123 -1.123 -1.123) 1.945 2.016 ( 1.123 -1.123 -1.123) 1.945 2.149 ( -1.649 1.649 1.649) 2.856 2.301 ( -1.034 1.034 1.034) 1.790 2.301 ( -1.034 1.034 1.034) 1.790 2.316 ( -1.528 1.528 1.528) 2.646 2.752 ( -0.550 0.550 0.550) 0.953 2.752 ( -0.550 0.550 0.550) 0.953 2.954 ( 10.683 -10.683 -10.683) 18.503 5.987 ( -0.015 0.015 0.015) 0.026 6.064 ( -0.440 0.440 0.440) 0.763 6.064 ( -0.440 0.440 0.440) 0.763 9.114 ( 0.225 -0.225 -0.225) 0.389 9.114 ( 0.225 -0.225 -0.225) 0.389 9.524 ( -2.491 2.491 2.491) 4.315 9.642 ( -0.019 0.019 0.019) 0.033 9.642 ( -0.019 0.019 0.019) 0.033 10.448 ( 1.047 -1.047 -1.047) 1.813 13.767 ( -0.591 0.591 0.591) 1.023 13.767 ( -0.591 0.591 0.591) 1.023 16.999 ( 0.247 -0.247 -0.247) 0.427 16.999 ( 0.247 -0.247 -0.247) 0.427 17.227 ( 0.133 -0.133 -0.133) 0.230 18.091 ( 0.235 -0.235 -0.235) 0.408 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.000 0.000 0.000) 0.000 1.234 ( -0.000 0.000 0.000) 0.000 1.991 ( -0.000 0.000 0.000) 0.000 1.991 ( -0.000 0.000 0.000) 0.000 2.178 ( -0.000 0.000 0.000) 0.000 2.212 ( -0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.552 ( -0.000 0.000 0.000) 0.000 2.564 ( 0.000 -0.000 -0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 5.988 ( -0.000 0.000 0.000) 0.000 6.072 ( -0.000 0.000 0.000) 0.000 6.072 ( -0.000 0.000 0.000) 0.000 9.110 ( -0.000 0.000 0.000) 0.000 9.110 ( -0.000 0.000 0.000) 0.000 9.571 ( -0.000 0.000 0.000) 0.000 9.642 ( -0.000 0.000 0.000) 0.000 9.642 ( -0.000 0.000 0.000) 0.000 10.428 ( -0.000 0.000 0.000) 0.000 13.778 ( -0.000 0.000 0.000) 0.000 13.778 ( -0.000 0.000 0.000) 0.000 16.994 ( -0.000 0.000 0.000) 0.000 16.994 ( -0.000 0.000 0.000) 0.000 17.224 ( -0.000 0.000 0.000) 0.000 18.087 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( -0.000 0.000 13.204) 13.204 0.297 ( -0.000 0.000 13.204) 13.204 0.675 ( -0.000 0.000 28.292) 28.292 1.858 ( -0.000 0.000 0.861) 0.861 1.917 ( -0.000 0.000 5.568) 5.568 1.917 ( -0.000 0.000 5.568) 5.568 2.280 ( 0.000 -0.000 -3.564) 3.564 2.309 ( 0.000 -0.000 -1.262) 1.262 2.309 ( 0.000 -0.000 -1.262) 1.262 2.654 ( -0.000 0.000 0.403) 0.403 2.654 ( -0.000 0.000 0.403) 0.403 3.716 ( 0.000 -0.000 -3.052) 3.052 5.989 ( -0.000 0.000 0.500) 0.500 5.989 ( -0.000 0.000 0.500) 0.500 5.997 ( -0.000 0.000 1.110) 1.110 9.147 ( 0.000 -0.000 -0.977) 0.977 9.147 ( 0.000 -0.000 -0.977) 0.977 9.188 ( -0.000 0.000 2.475) 2.475 9.655 ( -0.000 0.000 1.051) 1.051 9.655 ( -0.000 0.000 1.051) 1.051 10.561 ( 0.000 -0.000 -0.412) 0.412 13.661 ( 0.000 -0.000 -0.307) 0.307 13.722 ( -0.000 0.000 4.918) 4.918 17.042 ( -0.000 0.000 0.236) 0.236 17.042 ( -0.000 0.000 0.236) 0.236 17.248 ( 0.000 -0.000 -0.278) 0.278 18.084 ( 0.000 -0.000 -3.756) 3.756 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -6.104 6.104 11.269) 14.196 0.589 ( -9.177 9.177 11.714) 17.483 1.045 ( -4.241 4.241 25.342) 26.042 1.902 ( -2.621 2.621 1.076) 3.859 1.999 ( -0.632 0.632 6.174) 6.238 2.002 ( -0.848 0.848 6.574) 6.682 2.231 ( -0.285 0.285 -4.664) 4.682 2.284 ( 0.409 -0.409 -1.841) 1.930 2.311 ( -1.145 1.145 -1.417) 2.152 2.670 ( -0.736 0.736 0.599) 1.201 2.674 ( -1.102 1.102 0.158) 1.566 3.613 ( 4.620 -4.620 -4.652) 8.021 5.993 ( 0.248 -0.248 0.698) 0.781 6.004 ( -0.548 0.548 0.754) 1.082 6.019 ( -0.437 0.437 1.469) 1.594 9.132 ( 0.074 -0.074 -1.291) 1.295 9.153 ( -0.682 0.682 -0.855) 1.289 9.229 ( -1.472 1.472 2.167) 3.006 9.665 ( 0.396 -0.396 1.707) 1.796 9.665 ( 0.406 -0.406 1.920) 2.004 10.542 ( 0.914 -0.914 -0.775) 1.507 13.669 ( -1.003 1.003 -0.407) 1.476 13.772 ( 1.427 -1.427 6.689) 6.986 17.035 ( 0.691 -0.691 0.472) 1.085 17.040 ( 0.417 -0.417 0.309) 0.666 17.243 ( 0.130 -0.130 -0.326) 0.374 18.057 ( -1.830 1.830 -5.334) 5.929 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -7.075 7.075 9.126) 13.542 0.930 ( -7.360 7.360 12.177) 16.019 1.455 ( -8.014 8.014 19.920) 22.919 1.988 ( -3.198 3.198 0.815) 4.596 2.052 ( 0.631 -0.631 1.334) 1.605 2.088 ( -0.354 0.354 4.699) 4.726 2.210 ( -1.683 1.683 -1.497) 2.812 2.259 ( -0.229 0.229 -1.116) 1.162 2.323 ( -0.748 0.748 -0.304) 1.101 2.700 ( -1.119 1.119 0.750) 1.750 2.700 ( -1.363 1.363 -1.010) 2.177 3.402 ( 7.804 -7.804 -6.256) 12.687 5.995 ( 0.309 -0.309 0.775) 0.890 6.030 ( -0.755 0.755 0.926) 1.413 6.047 ( -0.408 0.408 1.451) 1.562 9.115 ( -0.007 0.007 -1.294) 1.294 9.148 ( 0.634 -0.634 0.129) 0.905 9.303 ( -3.869 3.869 -0.862) 5.539 9.669 ( 0.691 -0.691 1.412) 1.717 9.696 ( 0.444 -0.444 4.982) 5.022 10.502 ( 1.337 -1.337 -1.522) 2.428 13.696 ( -1.648 1.648 -0.414) 2.367 13.812 ( 2.009 -2.009 6.932) 7.491 17.026 ( 0.814 -0.814 1.036) 1.548 17.030 ( 0.713 -0.713 0.306) 1.054 17.235 ( 0.186 -0.186 -0.278) 0.383 18.038 ( -2.257 2.257 -6.144) 6.923 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -5.916 5.916 7.261) 11.078 1.194 ( -2.877 2.877 11.434) 12.136 1.846 ( -8.178 8.178 7.644) 13.864 2.033 ( 0.189 -0.189 -0.347) 0.438 2.048 ( -2.001 2.001 3.270) 4.325 2.132 ( -1.359 1.359 0.990) 2.162 2.254 ( -1.131 1.131 1.456) 2.163 2.279 ( -1.135 1.135 0.760) 1.776 2.343 ( -0.683 0.683 1.286) 1.608 2.705 ( -1.109 1.109 -3.955) 4.254 2.736 ( -1.024 1.024 1.019) 1.771 3.113 ( 10.197 -10.197 -6.184) 15.691 5.996 ( 0.353 -0.353 0.794) 0.938 6.057 ( -0.573 0.573 0.971) 1.264 6.068 ( -0.148 0.148 0.985) 1.007 9.104 ( -0.195 0.195 -1.009) 1.046 9.133 ( 0.827 -0.827 0.383) 1.231 9.374 ( -4.441 4.441 -4.182) 7.545 9.665 ( 0.846 -0.846 1.103) 1.627 9.757 ( 1.191 -1.191 8.153) 8.325 10.449 ( 1.103 -1.103 -2.280) 2.763 13.732 ( -1.696 1.696 -0.317) 2.420 13.837 ( 2.451 -2.451 5.983) 6.915 17.015 ( 0.766 -0.766 0.237) 1.109 17.023 ( 0.963 -0.963 2.011) 2.429 17.228 ( 0.152 -0.152 -0.166) 0.272 18.020 ( -2.635 2.635 -6.524) 7.513 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -2.227 2.227 5.029) 5.934 1.306 ( 2.597 -2.597 6.236) 7.237 1.916 ( -2.535 2.535 -4.511) 5.762 2.000 ( 1.027 -1.027 -0.943) 1.731 2.171 ( -1.137 1.137 -0.315) 1.639 2.278 ( 0.033 -0.033 0.610) 0.612 2.290 ( -2.966 2.966 7.159) 8.297 2.304 ( -0.496 0.496 -0.334) 0.777 2.437 ( -7.113 7.113 7.220) 12.382 2.600 ( 4.336 -4.336 -12.023) 13.496 2.767 ( -0.370 0.370 1.257) 1.362 2.851 ( 6.391 -6.391 0.336) 9.044 5.997 ( 0.381 -0.381 0.770) 0.940 6.075 ( 0.192 -0.192 0.245) 0.366 6.076 ( -0.088 0.088 0.884) 0.893 9.102 ( -0.380 0.380 -0.578) 0.789 9.121 ( 0.566 -0.566 0.507) 0.947 9.409 ( -3.882 3.882 -6.472) 8.487 9.656 ( 0.802 -0.802 0.576) 1.272 9.813 ( 3.169 -3.169 9.318) 10.340 10.409 ( -0.234 0.234 -2.291) 2.315 13.763 ( -1.131 1.131 -0.149) 1.606 13.836 ( 2.743 -2.743 4.301) 5.792 17.002 ( 0.537 -0.537 0.135) 0.772 17.028 ( 1.157 -1.157 3.028) 3.442 17.225 ( 0.049 -0.049 -0.036) 0.078 18.011 ( -3.067 3.067 -6.402) 7.733 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 6.706 -6.706 -1.209) 9.560 1.260 ( 3.758 -3.758 1.965) 5.666 1.941 ( -2.140 2.140 -2.765) 4.100 1.993 ( -0.992 0.992 0.217) 1.419 2.168 ( 0.797 -0.797 -0.949) 1.474 2.211 ( 10.755 -10.755 -5.578) 16.201 2.273 ( 0.630 -0.630 -2.730) 2.872 2.291 ( 0.273 -0.273 -2.094) 2.129 2.374 ( 1.599 -1.599 0.047) 2.262 2.685 ( -3.563 3.563 -0.850) 5.110 2.779 ( 0.605 -0.605 1.162) 1.443 2.880 ( -6.246 6.246 9.083) 12.670 5.997 ( 0.390 -0.390 0.714) 0.902 6.066 ( 0.483 -0.483 -0.494) 0.843 6.080 ( 0.531 -0.531 0.668) 1.005 9.108 ( -0.501 0.501 -0.141) 0.722 9.119 ( 0.245 -0.245 0.880) 0.945 9.403 ( -2.623 2.623 -7.709) 8.556 9.643 ( 0.570 -0.570 0.031) 0.807 9.815 ( 5.204 -5.204 8.010) 10.878 10.414 ( -1.859 1.859 -1.071) 2.839 13.778 ( -0.161 0.161 0.020) 0.228 13.810 ( 2.767 -2.767 2.471) 4.628 16.995 ( 0.116 -0.116 0.031) 0.167 17.038 ( 1.282 -1.282 3.533) 3.971 17.226 ( -0.085 0.085 0.074) 0.141 18.015 ( -3.326 3.326 -5.643) 7.346 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 8.559 -8.559 -5.641) 13.354 1.119 ( 8.525 -8.525 -0.340) 12.061 1.728 ( 13.470 -13.470 -9.245) 21.174 2.028 ( -0.701 0.701 0.311) 1.039 2.048 ( -0.086 0.086 0.013) 0.122 2.117 ( 2.341 -2.341 -0.619) 3.369 2.230 ( 0.501 -0.501 -2.655) 2.748 2.252 ( 0.257 -0.257 -2.608) 2.633 2.365 ( 1.705 -1.705 2.958) 3.817 2.681 ( -0.691 0.691 -3.650) 3.778 2.766 ( 1.441 -1.441 0.735) 2.166 3.190 ( -9.080 9.080 7.956) 15.106 5.995 ( 0.384 -0.384 0.645) 0.843 6.043 ( 0.645 -0.645 -0.971) 1.332 6.067 ( 1.066 -1.066 0.360) 1.550 9.121 ( -0.558 0.558 0.180) 0.809 9.130 ( 0.073 -0.073 1.637) 1.640 9.351 ( -0.815 0.815 -7.842) 7.927 9.631 ( 0.218 -0.218 -0.323) 0.446 9.771 ( 5.108 -5.108 5.738) 9.225 10.460 ( -2.226 2.226 0.074) 3.149 13.769 ( 2.472 -2.472 1.055) 3.651 13.770 ( 0.846 -0.846 0.117) 1.203 16.997 ( -0.320 0.320 -0.042) 0.455 17.048 ( 1.217 -1.217 3.144) 3.585 17.230 ( -0.208 0.208 0.132) 0.323 18.034 ( -3.169 3.169 -4.260) 6.183 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 9.500 -9.500 -6.613) 14.975 0.876 ( 11.175 -11.175 -1.034) 15.837 1.284 ( 16.207 -16.207 -5.747) 23.630 1.992 ( 2.559 -2.559 -1.540) 3.933 2.019 ( 2.850 -2.850 -0.543) 4.067 2.056 ( 3.235 -3.235 0.259) 4.582 2.218 ( -2.018 2.018 -1.908) 3.433 2.245 ( -1.499 1.499 -0.833) 2.277 2.357 ( 1.471 -1.471 1.971) 2.866 2.658 ( -0.557 0.557 -2.552) 2.671 2.732 ( 1.813 -1.813 0.251) 2.576 3.457 ( -7.407 7.407 4.360) 11.346 5.994 ( 0.367 -0.367 0.584) 0.781 6.016 ( 0.631 -0.631 -0.999) 1.339 6.041 ( 1.302 -1.302 0.082) 1.843 9.136 ( -0.530 0.530 0.250) 0.790 9.153 ( 0.211 -0.211 2.625) 2.642 9.266 ( 0.650 -0.650 -6.368) 6.434 9.626 ( -0.140 0.140 -0.336) 0.390 9.721 ( 3.516 -3.516 3.037) 5.826 10.510 ( -1.702 1.702 0.363) 2.434 13.724 ( 1.901 -1.901 0.308) 2.706 13.743 ( 1.504 -1.504 0.106) 2.129 17.008 ( -0.594 0.594 -0.058) 0.842 17.053 ( 0.922 -0.922 1.854) 2.267 17.238 ( -0.277 0.277 0.108) 0.406 18.062 ( -2.521 2.521 -2.361) 4.276 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 9.792 -9.792 0.000) 13.847 0.590 ( 12.422 -12.422 0.000) 17.568 0.852 ( 17.578 -17.578 0.000) 24.859 1.916 ( 2.670 -2.670 0.000) 3.776 1.934 ( 3.359 -3.359 0.000) 4.751 1.967 ( 4.081 -4.081 0.000) 5.772 2.261 ( -2.303 2.303 0.000) 3.257 2.282 ( -1.627 1.627 0.000) 2.301 2.341 ( 0.881 -0.881 0.000) 1.246 2.651 ( -0.182 0.182 0.000) 0.258 2.692 ( 1.618 -1.618 0.000) 2.288 3.631 ( -5.113 5.113 0.000) 7.230 5.991 ( 0.301 -0.301 0.000) 0.426 5.995 ( 0.458 -0.458 0.000) 0.648 6.012 ( 1.127 -1.127 0.000) 1.594 9.149 ( -0.390 0.390 0.000) 0.551 9.172 ( 0.507 -0.507 0.000) 0.717 9.194 ( 1.064 -1.064 0.000) 1.504 9.630 ( -0.354 0.354 0.000) 0.500 9.677 ( 1.824 -1.824 0.000) 2.580 10.544 ( -1.004 1.004 0.000) 1.420 13.690 ( 1.169 -1.169 0.000) 1.654 13.707 ( 1.555 -1.555 0.000) 2.200 17.022 ( -0.613 0.613 0.000) 0.867 17.047 ( 0.478 -0.478 0.000) 0.676 17.245 ( -0.258 0.258 0.000) 0.365 18.095 ( -1.537 1.537 0.000) 2.174 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -0.000 0.000 14.531) 14.531 0.622 ( -0.000 0.000 14.531) 14.531 1.311 ( -0.000 0.000 25.818) 25.818 1.885 ( -0.000 0.000 1.373) 1.373 2.075 ( -0.000 0.000 6.829) 6.829 2.075 ( -0.000 0.000 6.829) 6.829 2.163 ( 0.000 -0.000 -6.230) 6.230 2.261 ( 0.000 -0.000 -2.558) 2.558 2.261 ( 0.000 -0.000 -2.558) 2.558 2.671 ( -0.000 0.000 0.971) 0.971 2.671 ( -0.000 0.000 0.971) 0.971 3.608 ( 0.000 -0.000 -6.139) 6.139 6.008 ( -0.000 0.000 1.057) 1.057 6.008 ( -0.000 0.000 1.057) 1.057 6.032 ( -0.000 0.000 1.780) 1.780 9.115 ( 0.000 -0.000 -1.632) 1.632 9.115 ( 0.000 -0.000 -1.632) 1.632 9.267 ( -0.000 0.000 4.034) 4.034 9.688 ( -0.000 0.000 1.684) 1.684 9.688 ( -0.000 0.000 1.684) 1.684 10.547 ( 0.000 -0.000 -0.694) 0.694 13.651 ( 0.000 -0.000 -0.498) 0.498 13.889 ( -0.000 0.000 9.149) 9.149 17.049 ( -0.000 0.000 0.395) 0.395 17.049 ( -0.000 0.000 0.395) 0.395 17.240 ( 0.000 -0.000 -0.338) 0.338 17.954 ( 0.000 -0.000 -7.238) 7.238 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -2.896 2.896 13.708) 14.307 0.891 ( -7.299 7.299 13.811) 17.242 1.614 ( -1.179 1.179 22.724) 22.785 1.931 ( -2.378 2.378 1.299) 3.605 2.061 ( 1.287 -1.287 -4.958) 5.282 2.129 ( 0.197 -0.197 0.889) 0.932 2.173 ( -2.458 2.458 1.262) 3.698 2.248 ( -0.243 0.243 1.499) 1.538 2.265 ( -1.632 1.632 -0.269) 2.324 2.682 ( 0.070 -0.070 0.511) 0.521 2.691 ( -0.631 0.631 1.125) 1.436 3.474 ( 4.480 -4.480 -7.240) 9.621 6.016 ( 0.389 -0.389 1.264) 1.378 6.028 ( -0.498 0.498 1.263) 1.446 6.057 ( -0.268 0.268 1.711) 1.752 9.096 ( -0.095 0.095 -1.648) 1.653 9.115 ( -1.489 1.489 -2.014) 2.913 9.298 ( 1.111 -1.111 3.361) 3.710 9.702 ( 0.512 -0.512 1.678) 1.827 9.729 ( -1.513 1.513 3.045) 3.722 10.521 ( 1.380 -1.380 -0.992) 2.189 13.658 ( -1.045 1.045 -0.500) 1.560 13.973 ( 2.496 -2.496 10.128) 10.725 17.048 ( 0.462 -0.462 0.400) 0.766 17.053 ( 0.163 -0.163 1.027) 1.052 17.235 ( 0.099 -0.099 -0.269) 0.303 17.888 ( -2.136 2.136 -8.798) 9.302 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -3.703 3.703 11.767) 12.880 1.226 ( -6.862 6.862 13.064) 16.274 1.853 ( 0.246 -0.246 9.131) 9.138 2.005 ( -2.476 2.476 0.453) 3.531 2.008 ( -2.473 2.473 0.835) 3.596 2.093 ( -0.116 0.116 -4.703) 4.706 2.241 ( -3.848 3.848 -1.919) 5.770 2.295 ( -0.005 0.005 4.202) 4.202 2.318 ( -0.648 0.648 4.244) 4.342 2.669 ( 0.936 -0.936 -1.230) 1.807 2.725 ( -1.087 1.087 1.282) 2.001 3.246 ( 7.350 -7.350 -7.165) 12.625 6.020 ( 0.551 -0.551 1.314) 1.528 6.057 ( -0.627 0.627 1.337) 1.604 6.079 ( -0.047 0.047 1.209) 1.211 9.083 ( -0.327 0.327 -1.355) 1.431 9.125 ( -1.212 1.212 -1.897) 2.556 9.301 ( 0.532 -0.532 0.825) 1.117 9.702 ( 0.974 -0.974 1.372) 1.944 9.828 ( -2.274 2.274 5.680) 6.527 10.462 ( 2.185 -2.185 -1.835) 3.594 13.686 ( -1.739 1.739 -0.405) 2.493 14.009 ( 4.171 -4.171 9.282) 10.997 17.038 ( 0.796 -0.796 0.330) 1.173 17.071 ( 0.231 -0.231 2.866) 2.884 17.230 ( 0.136 -0.136 -0.149) 0.244 17.842 ( -3.390 3.390 -10.148) 11.224 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -2.544 2.544 9.332) 10.002 1.459 ( 0.558 -0.558 10.898) 10.926 1.820 ( -0.397 0.397 -4.397) 4.433 2.002 ( 0.828 -0.828 -3.366) 3.564 2.099 ( -3.114 3.114 -2.119) 4.887 2.183 ( -5.179 5.179 3.309) 8.037 2.319 ( -5.731 5.731 -3.711) 8.914 2.325 ( 0.982 -0.982 2.503) 2.863 2.402 ( -0.260 0.260 10.226) 10.232 2.589 ( 3.715 -3.715 -4.055) 6.637 2.767 ( -1.027 1.027 1.402) 2.019 2.995 ( 7.207 -7.207 -4.513) 11.147 6.021 ( 0.627 -0.627 1.237) 1.522 6.084 ( -0.354 0.354 1.237) 1.335 6.086 ( 0.334 -0.334 0.439) 0.645 9.081 ( -0.582 0.582 -0.893) 1.215 9.128 ( -0.500 0.500 -0.964) 1.196 9.296 ( -0.683 0.683 -1.943) 2.170 9.689 ( 1.241 -1.241 0.873) 1.961 9.950 ( -0.840 0.840 7.856) 7.945 10.385 ( 1.577 -1.577 -3.230) 3.925 13.725 ( -1.824 1.824 -0.243) 2.591 13.996 ( 4.987 -4.987 6.967) 9.913 17.021 ( 0.864 -0.864 0.217) 1.241 17.105 ( 0.986 -0.986 5.054) 5.243 17.226 ( 0.101 -0.101 -0.034) 0.147 17.813 ( -4.659 4.659 -10.624) 12.501 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 1.596 -1.596 5.430) 5.880 1.413 ( 8.561 -8.561 2.376) 12.338 1.857 ( -3.672 3.672 0.372) 5.207 1.964 ( -1.012 1.012 -2.143) 2.577 2.135 ( -1.813 1.813 -1.909) 3.196 2.252 ( -0.590 0.590 -1.530) 1.743 2.307 ( 1.960 -1.960 0.441) 2.806 2.320 ( 3.884 -3.884 -10.003) 11.412 2.429 ( 2.833 -2.833 3.837) 5.547 2.602 ( -4.569 4.569 4.681) 7.979 2.799 ( -0.242 0.242 1.185) 1.233 2.867 ( 0.088 -0.088 1.020) 1.028 6.020 ( 0.639 -0.639 1.073) 1.403 6.074 ( 0.659 -0.659 -0.304) 0.980 6.100 ( 0.200 -0.200 0.927) 0.969 9.089 ( -0.753 0.753 -0.426) 1.147 9.132 ( -0.314 0.314 0.382) 0.587 9.283 ( -1.053 1.053 -3.923) 4.196 9.667 ( 1.224 -1.224 0.359) 1.768 10.017 ( 3.640 -3.640 7.780) 9.329 10.340 ( -1.839 1.839 -3.558) 4.408 13.760 ( -1.262 1.262 -0.081) 1.787 13.943 ( 4.990 -4.990 4.114) 8.168 17.005 ( 0.630 -0.630 0.102) 0.897 17.134 ( 2.096 -2.096 5.587) 6.324 17.225 ( -0.007 0.007 0.025) 0.027 17.819 ( -5.732 5.732 -8.940) 12.068 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 10.586 -10.586 -1.110) 15.012 1.305 ( 6.537 -6.537 1.307) 9.337 1.916 ( 4.597 -4.597 1.161) 6.604 2.000 ( -2.305 2.305 0.274) 3.271 2.028 ( 4.046 -4.046 -6.529) 8.682 2.138 ( -0.087 0.087 -1.113) 1.120 2.244 ( 1.317 -1.317 -0.803) 2.028 2.252 ( 2.159 -2.159 -0.901) 3.184 2.438 ( 1.548 -1.548 2.895) 3.630 2.637 ( 0.150 -0.150 -2.122) 2.133 2.802 ( 0.849 -0.849 0.612) 1.347 3.043 ( -9.152 9.152 3.856) 13.505 6.017 ( 0.592 -0.592 0.823) 1.174 6.050 ( 0.824 -0.824 -0.687) 1.353 6.096 ( 0.823 -0.823 0.445) 1.245 9.105 ( -0.804 0.804 -0.087) 1.140 9.155 ( -0.377 0.377 2.247) 2.310 9.251 ( -0.633 0.633 -4.919) 5.000 9.643 ( 0.915 -0.915 0.019) 1.294 9.962 ( 6.142 -6.142 3.745) 9.459 10.386 ( -3.624 3.624 -1.006) 5.223 13.778 ( -0.260 0.260 0.012) 0.368 13.866 ( 4.291 -4.291 1.619) 6.280 16.996 ( 0.187 -0.187 0.019) 0.266 17.132 ( 2.481 -2.481 3.309) 4.823 17.227 ( -0.142 0.142 0.040) 0.205 17.873 ( -5.634 5.634 -4.688) 9.244 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 11.071 -11.071 0.000) 15.657 1.118 ( 9.574 -9.574 0.000) 13.540 1.616 ( 14.739 -14.739 0.000) 20.844 2.030 ( 0.602 -0.602 0.000) 0.851 2.043 ( -1.392 1.392 0.000) 1.969 2.117 ( 1.566 -1.566 0.000) 2.215 2.196 ( 1.548 -1.548 0.000) 2.189 2.212 ( -0.018 0.018 0.000) 0.026 2.411 ( 2.025 -2.025 0.000) 2.864 2.626 ( -0.585 0.585 0.000) 0.827 2.776 ( 1.634 -1.634 0.000) 2.310 3.288 ( -9.182 9.182 0.000) 12.986 6.010 ( 0.491 -0.491 0.000) 0.694 6.025 ( 0.813 -0.813 0.000) 1.150 6.073 ( 1.254 -1.254 0.000) 1.773 9.123 ( -0.728 0.728 0.000) 1.030 9.198 ( 0.590 -0.590 0.000) 0.835 9.206 ( -0.792 0.792 0.000) 1.120 9.627 ( 0.398 -0.398 0.000) 0.563 9.845 ( 5.362 -5.362 0.000) 7.583 10.459 ( -2.806 2.806 0.000) 3.969 13.772 ( 0.800 -0.800 0.000) 1.131 13.787 ( 3.154 -3.154 0.000) 4.460 16.997 ( -0.282 0.282 0.000) 0.399 17.099 ( 1.877 -1.877 0.000) 2.655 17.232 ( -0.241 0.241 0.000) 0.340 17.965 ( -4.288 4.288 0.000) 6.064 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 0.000 15.082) 15.082 0.970 ( -0.000 0.000 15.082) 15.082 1.874 ( -0.000 0.000 22.162) 22.162 1.917 ( -0.000 0.000 1.349) 1.349 2.004 ( 0.000 -0.000 -6.924) 6.924 2.098 ( 0.000 -0.000 -5.561) 5.561 2.098 ( 0.000 -0.000 -5.561) 5.561 2.295 ( -0.000 0.000 5.745) 5.745 2.295 ( -0.000 0.000 5.745) 5.745 2.696 ( -0.000 0.000 1.096) 1.096 2.696 ( -0.000 0.000 1.096) 1.096 3.430 ( 0.000 -0.000 -9.003) 9.003 6.037 ( -0.000 0.000 1.393) 1.393 6.037 ( -0.000 0.000 1.393) 1.393 6.075 ( -0.000 0.000 1.761) 1.761 9.075 ( 0.000 -0.000 -1.665) 1.665 9.075 ( 0.000 -0.000 -1.665) 1.665 9.365 ( -0.000 0.000 4.071) 4.071 9.728 ( -0.000 0.000 1.631) 1.631 9.728 ( -0.000 0.000 1.631) 1.631 10.530 ( 0.000 -0.000 -0.748) 0.748 13.639 ( 0.000 -0.000 -0.498) 0.498 14.133 ( -0.000 0.000 11.120) 11.120 17.059 ( -0.000 0.000 0.411) 0.411 17.059 ( -0.000 0.000 0.411) 0.411 17.234 ( 0.000 -0.000 -0.209) 0.209 17.758 ( 0.000 -0.000 -9.148) 9.148 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -1.097 1.097 14.166) 14.250 1.222 ( -5.934 5.934 14.241) 16.530 1.911 ( 1.196 -1.196 -5.982) 6.217 1.958 ( -2.078 2.078 0.717) 3.025 2.020 ( -0.089 0.089 -7.481) 7.482 2.043 ( -1.008 1.008 -0.258) 1.448 2.117 ( -1.184 1.184 9.479) 9.626 2.357 ( 0.344 -0.344 4.987) 5.011 2.377 ( -1.054 1.054 6.806) 6.967 2.695 ( 1.100 -1.100 0.540) 1.647 2.717 ( -0.726 0.726 0.983) 1.421 3.276 ( 3.529 -3.529 -9.531) 10.758 6.048 ( 0.406 -0.406 1.358) 1.475 6.059 ( -0.473 0.473 1.319) 1.479 6.094 ( 0.034 -0.034 1.312) 1.313 9.060 ( -0.252 0.252 -1.357) 1.403 9.070 ( -1.060 1.060 -1.693) 2.262 9.372 ( 2.644 -2.644 2.718) 4.622 9.738 ( 0.638 -0.638 1.307) 1.588 9.797 ( -3.758 3.758 2.527) 5.884 10.499 ( 1.897 -1.897 -0.890) 2.827 13.647 ( -1.090 1.090 -0.403) 1.594 14.219 ( 3.388 -3.388 10.058) 11.141 17.057 ( 0.503 -0.503 0.339) 0.788 17.083 ( -1.410 1.410 1.571) 2.538 17.231 ( 0.061 -0.061 -0.103) 0.135 17.665 ( -1.260 1.260 -9.654) 9.817 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -1.194 1.194 11.869) 11.988 1.532 ( -5.838 5.838 12.806) 15.237 1.808 ( 2.606 -2.606 -4.264) 5.635 1.929 ( -0.839 0.839 -8.441) 8.524 2.025 ( -2.354 2.354 0.516) 3.369 2.070 ( -5.910 5.910 -7.028) 10.921 2.208 ( 0.615 -0.615 4.757) 4.836 2.387 ( 1.224 -1.224 2.979) 3.446 2.508 ( -1.067 1.067 10.070) 10.183 2.649 ( 3.031 -3.031 -0.502) 4.316 2.752 ( -1.309 1.309 0.899) 2.058 3.065 ( 5.051 -5.051 -8.163) 10.847 6.051 ( 0.609 -0.609 1.162) 1.447 6.087 ( -0.597 0.597 1.050) 1.347 6.100 ( 0.396 -0.396 0.558) 0.791 9.057 ( -0.561 0.561 -0.860) 1.170 9.080 ( -1.425 1.425 -1.604) 2.576 9.326 ( 2.730 -2.730 1.017) 3.993 9.729 ( 1.188 -1.188 0.818) 1.868 9.942 ( -5.090 5.090 3.756) 8.120 10.421 ( 3.488 -3.488 -1.500) 5.156 13.678 ( -1.818 1.818 -0.246) 2.583 14.210 ( 5.747 -5.747 7.036) 10.750 17.044 ( 0.857 -0.857 0.216) 1.231 17.163 ( -1.806 1.806 5.034) 5.645 17.229 ( 0.071 -0.071 0.199) 0.223 17.588 ( -2.609 2.609 -10.984) 11.588 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.767 -0.767 6.668) 6.755 1.637 ( 7.425 -7.425 1.969) 10.683 1.788 ( -3.868 3.868 3.564) 6.529 1.879 ( -2.383 2.383 -5.189) 6.188 2.077 ( -1.867 1.867 -0.210) 2.648 2.161 ( -7.342 7.342 -6.077) 12.031 2.231 ( -0.606 0.606 0.157) 0.871 2.369 ( 2.225 -2.225 1.044) 3.315 2.543 ( 4.870 -4.870 -0.430) 6.900 2.630 ( -0.088 0.088 7.289) 7.290 2.792 ( -1.175 1.175 0.603) 1.768 2.887 ( 2.900 -2.900 -4.376) 5.997 6.047 ( 0.675 -0.675 0.773) 1.229 6.089 ( 0.762 -0.762 -0.075) 1.081 6.108 ( -0.298 0.298 0.589) 0.724 9.066 ( -0.798 0.798 -0.357) 1.184 9.100 ( -1.604 1.604 -0.864) 2.428 9.276 ( 1.892 -1.892 -0.184) 2.683 9.704 ( 1.470 -1.470 0.326) 2.104 10.106 ( -4.250 4.250 4.875) 7.739 10.304 ( 4.024 -4.024 -3.180) 6.519 13.721 ( -1.907 1.907 -0.090) 2.698 14.124 ( 6.468 -6.468 3.201) 9.691 17.025 ( 0.921 -0.921 0.089) 1.306 17.223 ( -0.002 0.002 0.406) 0.406 17.257 ( 1.734 -1.734 6.561) 7.004 17.561 ( -6.533 6.533 -9.578) 13.308 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 10.201 -10.201 0.000) 14.427 1.441 ( 4.057 -4.057 0.000) 5.737 1.896 ( -3.519 3.519 0.000) 4.976 1.927 ( -3.535 3.535 0.000) 4.999 2.111 ( -1.298 1.298 0.000) 1.836 2.157 ( 5.587 -5.587 0.000) 7.902 2.246 ( -0.550 0.550 0.000) 0.778 2.313 ( 2.872 -2.872 0.000) 4.062 2.479 ( 0.520 -0.520 0.000) 0.735 2.648 ( 1.484 -1.484 0.000) 2.098 2.814 ( -0.244 0.244 0.000) 0.346 2.886 ( -4.906 4.906 0.000) 6.938 6.037 ( 0.643 -0.643 0.000) 0.909 6.067 ( 0.935 -0.935 0.000) 1.323 6.112 ( 0.274 -0.274 0.000) 0.388 9.084 ( -0.887 0.887 0.000) 1.254 9.137 ( -1.825 1.825 0.000) 2.581 9.236 ( 1.254 -1.254 0.000) 1.774 9.671 ( 1.378 -1.378 0.000) 1.949 10.136 ( 6.490 -6.490 0.000) 9.178 10.272 ( -5.188 5.188 0.000) 7.337 13.759 ( -1.314 1.314 0.000) 1.858 13.996 ( 5.790 -5.790 0.000) 8.189 17.006 ( 0.665 -0.665 0.000) 0.940 17.225 ( -0.061 0.061 0.000) 0.086 17.226 ( 3.436 -3.436 0.000) 4.859 17.683 ( -7.662 7.662 0.000) 10.836 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.000 0.000 14.253) 14.253 1.317 ( -0.000 0.000 14.253) 14.253 1.862 ( 0.000 -0.000 -4.714) 4.714 1.914 ( 0.000 -0.000 -9.601) 9.601 1.914 ( 0.000 -0.000 -9.601) 9.601 1.944 ( -0.000 0.000 0.823) 0.823 2.337 ( -0.000 0.000 17.047) 17.047 2.415 ( -0.000 0.000 3.829) 3.829 2.415 ( -0.000 0.000 3.829) 3.829 2.717 ( -0.000 0.000 0.605) 0.605 2.717 ( -0.000 0.000 0.605) 0.605 3.196 ( 0.000 -0.000 -10.565) 10.565 6.067 ( -0.000 0.000 1.045) 1.045 6.067 ( -0.000 0.000 1.045) 1.045 6.109 ( -0.000 0.000 1.079) 1.079 9.043 ( 0.000 -0.000 -1.037) 1.037 9.043 ( 0.000 -0.000 -1.037) 1.037 9.445 ( -0.000 0.000 2.535) 2.535 9.759 ( -0.000 0.000 0.971) 0.971 9.759 ( -0.000 0.000 0.971) 0.971 10.515 ( 0.000 -0.000 -0.498) 0.498 13.629 ( 0.000 -0.000 -0.308) 0.308 14.372 ( -0.000 0.000 8.304) 8.304 17.067 ( -0.000 0.000 0.262) 0.262 17.067 ( -0.000 0.000 0.262) 0.262 17.231 ( 0.000 -0.000 -0.061) 0.061 17.558 ( 0.000 -0.000 -7.053) 7.053 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 0.207 -0.207 11.930) 11.933 1.544 ( -5.215 5.215 12.954) 14.906 1.795 ( 0.092 -0.092 -4.713) 4.715 1.802 ( -0.649 0.649 -9.704) 9.747 1.852 ( -2.864 2.864 -8.538) 9.451 1.978 ( -2.016 2.016 0.358) 2.873 2.354 ( 5.118 -5.118 4.331) 8.435 2.440 ( 0.772 -0.772 1.880) 2.174 2.577 ( -2.828 2.828 9.064) 9.907 2.703 ( 1.616 -1.616 0.160) 2.291 2.733 ( -0.879 0.879 0.348) 1.290 3.050 ( 2.445 -2.445 -8.403) 9.087 6.073 ( 0.335 -0.335 0.615) 0.776 6.083 ( -0.475 0.475 0.580) 0.887 6.115 ( 0.310 -0.310 0.472) 0.644 9.037 ( -0.343 0.343 -0.522) 0.712 9.042 ( -0.709 0.709 -0.649) 1.194 9.417 ( 3.477 -3.477 1.020) 5.022 9.759 ( 0.713 -0.713 0.484) 1.118 9.840 ( -5.196 5.196 0.988) 7.414 10.483 ( 2.289 -2.289 -0.368) 3.258 13.640 ( -1.121 1.121 -0.154) 1.593 14.400 ( 4.022 -4.022 4.451) 7.222 17.063 ( 0.527 -0.527 0.133) 0.756 17.122 ( -4.137 4.137 1.376) 6.010 17.230 ( -0.048 0.048 0.038) 0.077 17.478 ( 1.025 -1.025 -5.105) 5.307 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 1.121 -1.121 0.000) 1.586 1.742 ( -0.418 0.418 0.000) 0.592 1.772 ( -2.693 2.693 0.000) 3.809 1.787 ( 1.293 -1.293 0.000) 1.829 1.883 ( -10.604 10.604 0.000) 14.996 2.031 ( -2.122 2.122 0.000) 3.001 2.270 ( 3.411 -3.411 0.000) 4.823 2.422 ( 1.641 -1.641 0.000) 2.320 2.643 ( 3.596 -3.596 0.000) 5.086 2.681 ( -0.823 0.823 0.000) 1.164 2.763 ( -1.442 1.442 0.000) 2.039 2.922 ( 3.415 -3.415 0.000) 4.829 6.066 ( 0.547 -0.547 0.000) 0.773 6.100 ( -0.603 0.603 0.000) 0.852 6.106 ( 0.655 -0.655 0.000) 0.926 9.046 ( -0.645 0.645 0.000) 0.912 9.060 ( -1.253 1.253 0.000) 1.772 9.339 ( 3.263 -3.263 0.000) 4.615 9.739 ( 1.266 -1.266 0.000) 1.790 9.989 ( -6.496 6.496 0.000) 9.187 10.402 ( 4.360 -4.360 0.000) 6.165 13.675 ( -1.850 1.850 0.000) 2.617 14.299 ( 6.375 -6.375 0.000) 9.016 17.047 ( 0.879 -0.879 0.000) 1.243 17.222 ( -0.414 0.414 0.000) 0.586 17.296 ( -7.532 7.532 0.000) 10.651 17.389 ( 3.059 -3.059 0.000) 4.326 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -0.000 0.000 0.000) 0.000 1.582 ( -0.000 0.000 0.000) 0.000 1.704 ( 0.000 -0.000 -0.000) 0.000 1.704 ( 0.000 -0.000 -0.000) 0.000 1.804 ( -0.000 0.000 0.000) 0.000 1.954 ( -0.000 0.000 0.000) 0.000 2.461 ( -0.000 0.000 0.000) 0.000 2.461 ( -0.000 0.000 0.000) 0.000 2.589 ( -0.000 0.000 0.000) 0.000 2.724 ( -0.000 0.000 0.000) 0.000 2.724 ( -0.000 0.000 0.000) 0.000 3.020 ( 0.000 -0.000 -0.000) 0.000 6.080 ( -0.000 0.000 0.000) 0.000 6.080 ( -0.000 0.000 0.000) 0.000 6.122 ( -0.000 0.000 0.000) 0.000 9.030 ( -0.000 0.000 0.000) 0.000 9.030 ( -0.000 0.000 0.000) 0.000 9.476 ( -0.000 0.000 0.000) 0.000 9.771 ( -0.000 0.000 0.000) 0.000 9.771 ( -0.000 0.000 0.000) 0.000 10.509 ( -0.000 0.000 0.000) 0.000 13.625 ( -0.000 0.000 0.000) 0.000 14.477 ( 0.000 -0.000 -0.000) 0.000 17.070 ( -0.000 0.000 0.000) 0.000 17.070 ( -0.000 0.000 0.000) 0.000 17.230 ( -0.000 0.000 0.000) 0.000 17.468 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -0.000 6.817 13.288) 14.935 0.835 ( -0.000 13.976 10.734) 17.622 1.367 ( -0.000 5.713 23.038) 23.736 1.945 ( -0.000 4.590 1.122) 4.725 2.060 ( -0.000 -0.871 3.100) 3.220 2.087 ( -0.000 0.981 5.511) 5.597 2.185 ( 0.000 1.249 -1.792) 2.185 2.235 ( 0.000 -1.920 -2.589) 3.223 2.329 ( -0.000 4.425 -1.700) 4.741 2.653 ( 0.000 -1.305 0.465) 1.385 2.712 ( -0.000 3.052 0.402) 3.079 3.502 ( 0.000 -8.081 -6.127) 10.141 6.006 ( -0.000 -0.065 0.975) 0.977 6.012 ( -0.000 0.349 0.989) 1.049 6.045 ( -0.000 1.013 1.566) 1.865 9.121 ( 0.000 0.418 -1.720) 1.770 9.154 ( -0.000 2.620 -1.676) 3.110 9.243 ( -0.000 -1.783 2.737) 3.266 9.654 ( 0.000 -2.145 2.019) 2.946 9.735 ( -0.000 3.739 2.995) 4.790 10.519 ( 0.000 -2.169 -1.189) 2.473 13.679 ( -0.000 2.591 -0.621) 2.665 13.842 ( -0.000 -3.092 8.208) 8.771 17.022 ( 0.000 -1.634 0.495) 1.707 17.063 ( -0.000 1.124 0.797) 1.378 17.238 ( 0.000 -0.210 -0.308) 0.373 17.992 ( 0.000 1.520 -6.921) 7.086 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.306 8.132 11.900) 14.597 1.122 ( -2.401 9.855 10.838) 14.844 1.703 ( -3.028 7.428 17.261) 19.034 2.012 ( -0.884 2.301 -0.451) 2.506 2.029 ( -0.514 -0.288 -3.055) 3.111 2.130 ( 1.247 0.012 1.190) 1.724 2.206 ( -3.487 -0.439 -1.395) 3.781 2.240 ( -0.337 1.073 5.101) 5.223 2.363 ( 1.154 4.665 -0.760) 4.865 2.651 ( -1.769 -1.443 -0.029) 2.283 2.747 ( 0.586 3.122 -0.074) 3.178 3.290 ( 4.182 -10.381 -6.945) 13.171 6.011 ( 0.784 -0.044 1.069) 1.326 6.037 ( -0.947 0.371 1.138) 1.527 6.073 ( 0.241 0.975 1.299) 1.642 9.104 ( 0.091 0.426 -1.745) 1.799 9.157 ( 1.230 1.181 -0.710) 1.847 9.264 ( -3.705 -1.144 0.070) 3.878 9.660 ( -0.392 -1.976 2.383) 3.120 9.822 ( 2.263 5.467 4.847) 7.648 10.466 ( 0.339 -3.099 -2.023) 3.716 13.710 ( -0.363 3.448 -0.779) 3.553 13.890 ( 1.575 -3.678 8.308) 9.221 17.013 ( -0.089 -1.459 0.989) 1.765 17.080 ( 2.165 1.817 1.424) 3.165 17.231 ( 0.076 -0.209 -0.219) 0.312 17.933 ( -3.218 0.384 -8.133) 8.755 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.506 8.050 9.154) 12.200 1.341 ( -0.009 2.377 10.372) 10.641 1.874 ( 0.186 1.329 -3.384) 3.640 2.018 ( 0.553 -2.111 -0.653) 2.278 2.099 ( -7.084 5.259 3.681) 9.559 2.154 ( -2.136 5.097 1.624) 5.760 2.244 ( -4.425 -1.089 0.899) 4.645 2.309 ( 0.556 0.634 5.515) 5.579 2.389 ( 1.759 2.871 0.416) 3.392 2.641 ( 0.010 -0.658 -3.495) 3.556 2.771 ( 0.502 2.260 0.239) 2.327 3.024 ( 6.398 -10.583 -4.974) 13.329 6.013 ( 0.910 -0.034 1.072) 1.406 6.064 ( -0.732 0.216 1.065) 1.310 6.089 ( 0.649 0.609 0.745) 1.160 9.091 ( -0.417 0.288 -1.422) 1.510 9.143 ( 1.406 -0.046 0.334) 1.446 9.293 ( -4.931 -0.068 -2.860) 5.701 9.669 ( 0.275 -1.261 2.125) 2.486 9.914 ( 4.256 4.602 6.707) 9.180 10.399 ( -0.518 -2.905 -2.934) 4.161 13.743 ( -0.495 2.723 -0.821) 2.887 13.914 ( 3.258 -2.776 7.205) 8.381 17.012 ( 0.280 -1.001 1.387) 1.733 17.088 ( 3.573 1.539 2.385) 4.563 17.227 ( 0.077 -0.130 -0.097) 0.180 17.890 ( -6.208 -0.174 -8.751) 10.731 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 4.304 -0.000 4.304) 6.087 1.404 ( 6.126 0.000 6.126) 8.663 1.845 ( -3.612 -0.000 -3.612) 5.108 1.989 ( -0.313 0.000 -0.313) 0.443 2.150 ( -1.889 0.000 -1.889) 2.671 2.238 ( -3.427 0.000 -3.427) 4.846 2.302 ( 0.557 0.000 0.557) 0.788 2.397 ( 2.252 0.000 2.252) 3.185 2.462 ( -1.242 0.000 -1.242) 1.757 2.508 ( 0.357 -0.000 0.357) 0.505 2.797 ( 1.013 0.000 1.013) 1.433 2.865 ( 1.724 -0.000 1.724) 2.439 6.014 ( 1.011 0.000 1.011) 1.430 6.078 ( 0.243 0.000 0.243) 0.344 6.092 ( 0.628 0.000 0.628) 0.889 9.087 ( -0.966 -0.000 -0.966) 1.366 9.136 ( 0.924 -0.000 0.924) 1.306 9.306 ( -4.447 0.000 -4.447) 6.289 9.672 ( 1.306 0.000 1.306) 1.846 9.962 ( 6.589 0.000 6.589) 9.319 10.363 ( -2.531 0.000 -2.531) 3.579 13.759 ( -0.682 0.000 -0.682) 0.965 13.921 ( 5.296 0.000 5.296) 7.489 17.013 ( 1.025 0.000 1.025) 1.450 17.090 ( 3.448 -0.000 3.448) 4.876 17.225 ( 0.012 0.000 0.012) 0.017 17.874 ( -8.192 0.000 -8.192) 11.585 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.000 5.128 14.303) 15.194 1.111 ( -0.000 10.110 12.729) 16.256 1.866 ( -0.000 0.414 18.759) 18.764 1.965 ( 0.000 1.337 -2.132) 2.516 1.981 ( 0.000 0.929 -3.272) 3.401 2.119 ( 0.000 0.745 -5.952) 5.999 2.149 ( 0.000 2.504 -2.803) 3.759 2.298 ( -0.000 0.527 6.101) 6.123 2.321 ( -0.000 2.762 3.611) 4.546 2.672 ( 0.000 -1.836 1.018) 2.099 2.721 ( -0.000 2.027 0.439) 2.074 3.336 ( 0.000 -7.675 -8.094) 11.154 6.035 ( -0.000 -0.207 1.451) 1.466 6.040 ( -0.000 0.216 1.328) 1.345 6.081 ( -0.000 0.558 1.410) 1.516 9.078 ( 0.000 0.251 -1.790) 1.808 9.109 ( -0.000 2.638 -1.979) 3.298 9.309 ( 0.000 -3.956 2.700) 4.789 9.708 ( -0.000 -1.532 2.301) 2.765 9.808 ( -0.000 5.948 3.065) 6.691 10.490 ( 0.000 -3.251 -1.237) 3.478 13.666 ( -0.000 2.286 -0.513) 2.343 14.065 ( -0.000 -4.925 10.284) 11.402 17.044 ( -0.000 -1.131 1.467) 1.852 17.082 ( -0.000 1.950 0.828) 2.118 17.232 ( 0.000 -0.159 -0.179) 0.239 17.790 ( 0.000 1.878 -9.958) 10.133 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 1.360 6.329 12.435) 14.019 1.395 ( -4.136 6.946 12.301) 14.720 1.862 ( 2.528 -2.210 -5.037) 6.053 2.023 ( 0.774 0.017 -2.069) 2.210 2.041 ( -1.134 2.855 0.567) 3.124 2.072 ( -3.011 2.782 3.401) 5.327 2.169 ( -4.960 2.466 -4.625) 7.216 2.365 ( 1.052 0.857 4.215) 4.428 2.408 ( 0.239 1.733 7.260) 7.468 2.653 ( 1.536 -1.948 0.145) 2.485 2.749 ( -0.503 1.889 0.350) 1.985 3.124 ( 3.108 -8.843 -7.337) 11.903 6.041 ( 0.965 -0.230 1.391) 1.708 6.066 ( -0.931 0.142 1.287) 1.595 6.098 ( 0.354 0.410 0.740) 0.917 9.064 ( -0.558 0.186 -1.510) 1.621 9.121 ( -0.085 2.949 -1.815) 3.464 9.282 ( -0.402 -4.311 1.091) 4.465 9.716 ( 0.738 -1.143 2.142) 2.538 9.932 ( -0.482 7.020 4.266) 8.229 10.418 ( 0.926 -4.658 -1.951) 5.134 13.695 ( -0.648 2.844 -0.477) 2.956 14.098 ( 2.727 -5.704 8.647) 10.712 17.051 ( 1.261 -0.454 2.075) 2.471 17.123 ( 0.351 2.182 2.460) 3.307 17.228 ( 0.039 -0.164 -0.063) 0.180 17.702 ( -3.442 1.113 -11.079) 11.654 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 3.456 4.637 9.163) 10.835 1.581 ( 3.517 -2.582 8.898) 9.910 1.768 ( -1.262 0.244 -3.360) 3.598 1.963 ( 0.346 1.409 -4.323) 4.560 2.085 ( -1.795 2.348 -1.574) 3.348 2.167 ( -4.986 -1.470 -0.130) 5.200 2.217 ( -7.634 3.718 -5.983) 10.387 2.389 ( 2.484 1.000 1.647) 3.143 2.526 ( -0.506 0.930 9.650) 9.707 2.572 ( 6.132 -3.020 -1.300) 6.958 2.791 ( -1.014 2.202 0.991) 2.619 2.923 ( 2.901 -5.812 -4.246) 7.761 6.041 ( 1.118 -0.203 1.216) 1.664 6.086 ( -0.071 -0.290 0.558) 0.633 6.102 ( 0.260 0.245 0.424) 0.555 9.061 ( -1.213 0.033 -1.037) 1.596 9.136 ( 0.423 2.744 -0.790) 2.887 9.250 ( -1.442 -3.185 -0.771) 3.580 9.711 ( 2.044 -0.336 1.361) 2.479 10.066 ( 0.541 4.397 5.899) 7.377 10.323 ( 0.287 -3.853 -3.491) 5.207 13.730 ( -0.988 1.973 -0.372) 2.237 14.076 ( 5.155 -4.241 5.759) 8.817 17.047 ( 2.861 0.573 1.254) 3.176 17.174 ( 1.155 -0.359 5.214) 5.353 17.226 ( 0.060 -0.121 0.078) 0.156 17.651 ( -7.545 1.908 -10.914) 13.405 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 9.142 -7.220 3.101) 12.055 1.483 ( 9.451 -1.712 0.607) 9.624 1.831 ( -5.831 0.708 1.967) 6.194 1.973 ( -1.074 4.075 -0.699) 4.271 2.090 ( -1.044 -1.227 -2.921) 3.336 2.173 ( -4.321 -4.451 -1.399) 6.359 2.217 ( 0.455 -1.570 -4.821) 5.090 2.368 ( 4.445 0.812 0.081) 4.519 2.462 ( 3.735 -2.554 1.126) 4.663 2.631 ( -0.539 -0.018 3.399) 3.441 2.796 ( 0.037 -1.780 -0.709) 1.916 2.914 ( -2.971 7.204 1.598) 7.955 6.038 ( 1.218 -0.085 0.905) 1.520 6.073 ( 0.987 -0.511 -0.469) 1.206 6.108 ( 0.162 -0.287 0.475) 0.578 9.069 ( -1.733 -0.163 -0.477) 1.804 9.160 ( 0.535 2.120 1.092) 2.444 9.222 ( -1.644 -1.616 -2.461) 3.372 9.694 ( 2.855 0.497 0.483) 2.937 10.094 ( 4.837 -5.820 3.907) 8.516 10.302 ( -3.391 4.435 -2.218) 6.007 13.749 ( -1.201 -0.591 -0.200) 1.354 14.021 ( 7.185 -0.686 2.590) 7.668 17.031 ( 2.975 0.999 0.409) 3.165 17.189 ( 2.219 -3.237 3.878) 5.518 17.225 ( -0.005 0.030 0.007) 0.031 17.683 ( -10.056 3.158 -6.237) 12.247 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 12.535 -9.015 0.000) 15.440 1.330 ( 9.430 -6.856 0.000) 11.659 1.934 ( -6.285 1.418 -0.000) 6.443 1.949 ( 11.074 -7.279 0.000) 13.252 2.027 ( -0.582 2.074 0.000) 2.154 2.155 ( -3.826 -4.302 -0.000) 5.757 2.162 ( 2.115 1.070 0.000) 2.370 2.315 ( 5.549 -0.176 0.000) 5.552 2.420 ( -0.389 -4.491 -0.000) 4.508 2.634 ( 1.102 0.742 0.000) 1.329 2.779 ( -0.868 -2.500 -0.000) 2.647 3.103 ( -6.540 11.269 0.000) 13.029 6.031 ( 1.231 0.069 0.000) 1.233 6.049 ( 1.155 -0.595 0.000) 1.299 6.098 ( 0.814 -0.782 0.000) 1.129 9.086 ( -1.983 -0.305 -0.000) 2.006 9.182 ( -1.598 -3.151 -0.000) 3.533 9.211 ( 0.839 4.023 0.000) 4.110 9.671 ( 2.891 1.177 0.000) 3.121 9.970 ( 4.992 -7.406 -0.000) 8.931 10.391 ( -2.857 4.868 0.000) 5.644 13.738 ( -1.196 -3.237 -0.000) 3.450 13.958 ( 8.406 2.903 0.000) 8.893 17.015 ( 2.007 1.112 0.000) 2.294 17.145 ( 1.957 -3.272 -0.000) 3.813 17.228 ( -0.129 0.167 0.000) 0.211 17.797 ( -9.597 1.981 -0.000) 9.800 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -0.000 3.807 13.591) 14.114 1.418 ( -0.000 7.432 13.135) 15.092 1.831 ( 0.000 -1.732 -5.316) 5.591 1.942 ( 0.000 1.967 -8.148) 8.383 1.980 ( 0.000 5.031 -9.114) 10.411 1.997 ( -0.000 3.281 0.324) 3.297 2.213 ( -0.000 -6.892 8.732) 11.125 2.417 ( -0.000 0.185 3.634) 3.639 2.484 ( -0.000 2.651 9.598) 9.957 2.694 ( 0.000 -1.683 0.740) 1.838 2.730 ( -0.000 1.053 0.230) 1.078 3.128 ( 0.000 -5.600 -9.432) 10.969 6.068 ( 0.000 0.067 1.090) 1.092 6.069 ( 0.000 0.037 1.143) 1.144 6.107 ( -0.000 -0.119 0.721) 0.731 9.043 ( 0.000 0.064 -1.105) 1.107 9.069 ( -0.000 2.243 -1.251) 2.568 9.361 ( 0.000 -5.531 1.605) 5.759 9.753 ( -0.000 -0.482 1.444) 1.522 9.869 ( -0.000 7.625 1.937) 7.867 10.464 ( 0.000 -4.174 -0.840) 4.258 13.656 ( -0.000 2.208 -0.299) 2.228 14.287 ( -0.000 -6.347 7.685) 9.967 17.092 ( -0.000 1.405 2.565) 2.925 17.099 ( -0.000 2.642 0.528) 2.694 17.230 ( 0.000 -0.113 -0.006) 0.113 17.556 ( 0.000 -0.144 -9.145) 9.146 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 4.111 4.453 10.475) 12.102 1.679 ( -3.754 4.777 10.412) 12.055 1.756 ( 1.034 -2.023 -2.440) 3.334 1.863 ( 0.626 3.024 -7.022) 7.671 1.964 ( -5.618 5.856 -9.971) 12.856 2.045 ( -1.135 2.811 0.049) 3.031 2.191 ( -1.606 -7.196 2.025) 7.646 2.436 ( 2.186 0.110 1.624) 2.725 2.623 ( -0.386 0.751 8.513) 8.555 2.656 ( 3.825 -1.994 0.121) 4.316 2.758 ( -1.826 1.481 0.275) 2.368 2.950 ( 1.706 -5.508 -6.860) 8.961 6.068 ( 1.037 -0.068 0.743) 1.278 6.092 ( -0.821 0.104 0.778) 1.136 6.106 ( 0.329 -0.311 -0.066) 0.458 9.038 ( -0.821 -0.001 -0.604) 1.020 9.089 ( -0.035 3.038 -0.765) 3.134 9.302 ( 0.432 -5.466 0.498) 5.506 9.752 ( 1.941 -0.111 0.831) 2.114 10.006 ( -3.107 8.254 1.777) 8.997 10.382 ( 1.925 -6.086 -0.922) 6.449 13.687 ( -0.768 2.646 -0.164) 2.760 14.254 ( 3.427 -6.963 3.848) 8.663 17.088 ( 4.590 2.224 0.803) 5.163 17.211 ( -3.040 1.979 3.352) 4.939 17.236 ( -1.932 0.582 2.504) 3.216 17.448 ( -1.919 -0.896 -9.684) 9.913 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.330 2.544 0.000) 7.759 1.650 ( 7.273 -6.241 0.000) 9.584 1.779 ( -3.357 0.379 -0.000) 3.378 1.895 ( -0.999 5.300 0.000) 5.393 2.045 ( -5.391 1.660 -0.000) 5.641 2.112 ( -6.669 4.131 -0.000) 7.845 2.165 ( -4.330 -4.698 -0.000) 6.390 2.412 ( 3.711 0.372 0.000) 3.730 2.562 ( 6.603 -2.712 0.000) 7.138 2.678 ( 0.771 -0.956 -0.000) 1.228 2.798 ( -0.712 0.668 -0.000) 0.977 2.848 ( -0.483 -0.538 -0.000) 0.723 6.059 ( 1.203 -0.031 0.000) 1.204 6.088 ( 0.768 -0.755 0.000) 1.077 6.109 ( -0.518 0.146 -0.000) 0.538 9.048 ( -1.469 -0.094 -0.000) 1.472 9.124 ( 0.057 3.774 0.000) 3.774 9.244 ( -0.251 -4.493 -0.000) 4.500 9.728 ( 2.905 0.188 0.000) 2.911 10.159 ( -4.176 7.632 0.000) 8.700 10.260 ( 3.801 -7.481 -0.000) 8.392 13.725 ( -1.139 1.774 0.000) 2.108 14.149 ( 5.868 -4.797 0.000) 7.579 17.062 ( 4.413 1.689 0.000) 4.725 17.224 ( -0.002 0.022 0.000) 0.022 17.295 ( 2.216 -4.711 -0.000) 5.206 17.461 ( -10.591 5.606 -0.000) 11.983 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -0.000 3.605 0.000) 3.605 1.678 ( -0.000 7.223 0.000) 7.223 1.697 ( 0.000 -0.523 -0.000) 0.523 1.765 ( -0.000 4.619 -0.000) 4.619 1.812 ( -0.000 0.585 -0.000) 0.585 2.004 ( -0.000 3.365 0.000) 3.365 2.306 ( 0.000 -9.461 0.000) 9.461 2.460 ( 0.000 -0.065 0.000) 0.065 2.660 ( -0.000 2.683 0.000) 2.683 2.703 ( 0.000 -1.495 0.000) 1.495 2.732 ( -0.000 0.719 0.000) 0.719 2.966 ( 0.000 -4.332 -0.000) 4.332 6.081 ( -0.000 0.074 0.000) 0.074 6.085 ( -0.000 0.304 0.000) 0.304 6.115 ( 0.000 -0.611 -0.000) 0.611 9.030 ( 0.000 -0.003 0.000) 0.003 9.054 ( -0.000 2.061 0.000) 2.061 9.380 ( 0.000 -6.105 0.000) 6.105 9.771 ( 0.000 -0.007 0.000) 0.007 9.892 ( -0.000 8.238 0.000) 8.238 10.454 ( 0.000 -4.566 0.000) 4.566 13.652 ( -0.000 2.197 0.000) 2.197 14.383 ( 0.000 -6.957 -0.000) 6.957 17.105 ( -0.000 2.913 0.000) 2.913 17.137 ( -0.000 4.742 -0.000) 4.742 17.231 ( -0.000 0.076 0.000) 0.076 17.427 ( 0.000 -3.399 0.000) 3.399 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.000 6.794 11.747) 13.570 1.574 ( -0.000 3.765 11.383) 11.989 1.797 ( -0.000 -1.111 -4.726) 4.855 1.970 ( -0.000 -0.583 -5.644) 5.674 2.071 ( 0.000 3.274 -1.733) 3.705 2.078 ( -0.000 -2.824 0.969) 2.986 2.106 ( -0.000 3.695 -7.410) 8.280 2.421 ( -0.000 -0.082 3.219) 3.220 2.523 ( -0.000 1.114 8.970) 9.039 2.663 ( 0.000 -0.350 1.102) 1.156 2.763 ( -0.000 1.756 -0.298) 1.781 2.962 ( -0.000 -7.567 -6.015) 9.667 6.064 ( -0.000 -0.323 1.488) 1.523 6.074 ( -0.000 0.422 0.903) 0.997 6.108 ( -0.000 0.164 -0.050) 0.171 9.045 ( -0.000 0.110 -1.284) 1.289 9.143 ( -0.000 3.915 -1.397) 4.157 9.231 ( 0.000 -5.237 0.677) 5.281 9.739 ( -0.000 -0.652 2.474) 2.559 10.066 ( -0.000 8.743 2.992) 9.240 10.332 ( -0.000 -6.857 -2.061) 7.161 13.718 ( 0.000 2.378 -0.538) 2.438 14.142 ( -0.000 -4.313 6.489) 7.792 17.100 ( -0.000 -0.960 5.403) 5.487 17.184 ( -0.000 4.455 1.253) 4.628 17.226 ( -0.000 -0.141 -0.016) 0.142 17.542 ( -0.000 -1.527 -11.506) 11.607 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 6.866 -0.000 6.866) 9.710 1.701 ( 5.928 0.000 5.928) 8.383 1.732 ( -0.151 0.000 -0.151) 0.213 1.923 ( -3.091 -0.000 -3.091) 4.372 2.044 ( -5.885 -0.000 -5.885) 8.323 2.085 ( -2.029 0.000 -2.029) 2.869 2.086 ( -3.623 -0.000 -3.623) 5.123 2.438 ( 1.608 0.000 1.608) 2.274 2.623 ( 3.579 -0.000 3.579) 5.061 2.634 ( 3.310 0.000 3.310) 4.681 2.800 ( -0.961 0.000 -0.961) 1.359 2.848 ( -2.128 -0.000 -2.128) 3.010 6.068 ( 1.145 -0.000 1.145) 1.619 6.089 ( 0.161 0.000 0.161) 0.228 6.104 ( -0.257 0.000 -0.257) 0.363 9.038 ( -0.716 0.000 -0.716) 1.013 9.172 ( 0.446 -0.000 0.446) 0.631 9.189 ( -0.980 0.000 -0.980) 1.386 9.751 ( 1.534 0.000 1.534) 2.169 10.179 ( 2.437 0.000 2.437) 3.447 10.235 ( -2.158 -0.000 -2.158) 3.051 13.730 ( -0.384 0.000 -0.384) 0.543 14.154 ( 3.329 0.000 3.329) 4.707 17.129 ( 4.407 0.000 4.407) 6.232 17.223 ( 0.243 0.000 0.243) 0.344 17.237 ( 1.738 -0.000 1.738) 2.458 17.445 ( -8.822 -0.000 -8.822) 12.477 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 1.10e-04 1.10e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 -0.269 0.000) 0.269 1.752 ( -0.000 7.101 0.000) 7.101 1.824 ( -0.000 0.308 -0.000) 0.308 1.843 ( -0.000 4.939 0.000) 4.939 1.860 ( -0.000 0.986 -0.000) 0.986 2.058 ( -0.000 0.625 0.000) 0.625 2.099 ( 0.000 -6.136 0.000) 6.136 2.459 ( 0.000 -0.040 0.000) 0.040 2.677 ( 0.000 -0.268 0.000) 0.268 2.685 ( 0.000 -0.273 0.000) 0.273 2.761 ( -0.000 1.914 0.000) 1.914 2.848 ( 0.000 -4.785 -0.000) 4.785 6.086 ( -0.000 0.357 0.000) 0.357 6.091 ( -0.000 0.186 0.000) 0.186 6.098 ( 0.000 -0.686 -0.000) 0.686 9.030 ( 0.000 -0.002 0.000) 0.002 9.126 ( -0.000 4.006 0.000) 4.006 9.239 ( 0.000 -5.606 0.000) 5.606 9.771 ( 0.000 -0.003 0.000) 0.003 10.102 ( -0.000 9.209 0.000) 9.209 10.305 ( 0.000 -7.837 0.000) 7.837 13.712 ( -0.000 2.132 0.000) 2.132 14.224 ( 0.000 -4.835 -0.000) 4.835 17.200 ( -0.000 4.921 0.000) 4.921 17.221 ( -0.000 0.826 -0.000) 0.826 17.247 ( -0.000 1.913 0.000) 1.913 17.322 ( 0.000 -5.219 0.000) 5.219 =================== 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 3/27000 10.0 142.875 142.875 142.875 0.000 0.000 -0.000 3/27000 20.0 20.235 20.235 20.235 0.000 0.000 -0.000 3/27000 30.0 10.703 10.703 10.703 0.000 0.000 -0.000 3/27000 40.0 7.624 7.624 7.624 0.000 0.000 -0.000 3/27000 50.0 6.043 6.043 6.043 0.000 0.000 -0.000 3/27000 60.0 5.072 5.072 5.072 0.000 0.000 -0.000 3/27000 70.0 4.425 4.425 4.425 0.000 0.000 -0.000 3/27000 80.0 3.971 3.971 3.971 0.000 0.000 -0.000 3/27000 90.0 3.638 3.638 3.638 0.000 0.000 -0.000 3/27000 100.0 3.385 3.385 3.385 0.000 0.000 -0.000 3/27000 110.0 3.185 3.185 3.185 0.000 0.000 -0.000 3/27000 120.0 3.020 3.020 3.020 0.000 0.000 -0.000 3/27000 130.0 2.881 2.881 2.881 0.000 0.000 -0.000 3/27000 140.0 2.760 2.760 2.760 0.000 0.000 -0.000 3/27000 150.0 2.652 2.652 2.652 0.000 0.000 -0.000 3/27000 160.0 2.555 2.555 2.555 0.000 0.000 -0.000 3/27000 170.0 2.467 2.467 2.467 0.000 0.000 -0.000 3/27000 180.0 2.386 2.386 2.386 0.000 0.000 -0.000 3/27000 190.0 2.310 2.310 2.310 0.000 0.000 -0.000 3/27000 200.0 2.239 2.239 2.239 0.000 0.000 -0.000 3/27000 210.0 2.173 2.173 2.173 0.000 0.000 -0.000 3/27000 220.0 2.111 2.111 2.111 0.000 0.000 -0.000 3/27000 230.0 2.052 2.052 2.052 0.000 0.000 -0.000 3/27000 240.0 1.996 1.996 1.996 0.000 0.000 -0.000 3/27000 250.0 1.943 1.943 1.943 0.000 0.000 -0.000 3/27000 260.0 1.893 1.893 1.893 0.000 0.000 -0.000 3/27000 270.0 1.846 1.846 1.846 0.000 0.000 -0.000 3/27000 280.0 1.800 1.800 1.800 0.000 0.000 -0.000 3/27000 290.0 1.757 1.757 1.757 0.000 0.000 -0.000 3/27000 300.0 1.715 1.715 1.715 0.000 0.000 -0.000 3/27000 310.0 1.676 1.676 1.676 0.000 0.000 -0.000 3/27000 320.0 1.638 1.638 1.638 0.000 0.000 -0.000 3/27000 330.0 1.602 1.602 1.602 0.000 0.000 -0.000 3/27000 340.0 1.567 1.567 1.567 0.000 0.000 -0.000 3/27000 350.0 1.534 1.534 1.534 0.000 0.000 -0.000 3/27000 360.0 1.502 1.502 1.502 0.000 0.000 -0.000 3/27000 370.0 1.471 1.471 1.471 0.000 0.000 -0.000 3/27000 380.0 1.442 1.442 1.442 0.000 0.000 -0.000 3/27000 390.0 1.413 1.413 1.413 0.000 0.000 -0.000 3/27000 400.0 1.386 1.386 1.386 0.000 0.000 -0.000 3/27000 410.0 1.360 1.360 1.360 0.000 0.000 -0.000 3/27000 420.0 1.335 1.335 1.335 0.000 0.000 -0.000 3/27000 430.0 1.310 1.310 1.310 0.000 0.000 -0.000 3/27000 440.0 1.287 1.287 1.287 0.000 0.000 -0.000 3/27000 450.0 1.264 1.264 1.264 0.000 0.000 -0.000 3/27000 460.0 1.242 1.242 1.242 0.000 0.000 -0.000 3/27000 470.0 1.221 1.221 1.221 0.000 0.000 -0.000 3/27000 480.0 1.200 1.200 1.200 0.000 0.000 -0.000 3/27000 490.0 1.180 1.180 1.180 0.000 0.000 -0.000 3/27000 500.0 1.161 1.161 1.161 0.000 0.000 -0.000 3/27000 510.0 1.142 1.142 1.142 0.000 0.000 -0.000 3/27000 520.0 1.124 1.124 1.124 0.000 0.000 -0.000 3/27000 530.0 1.107 1.107 1.107 0.000 0.000 -0.000 3/27000 540.0 1.090 1.090 1.090 0.000 0.000 -0.000 3/27000 550.0 1.073 1.073 1.073 0.000 0.000 -0.000 3/27000 560.0 1.058 1.058 1.058 0.000 0.000 -0.000 3/27000 570.0 1.042 1.042 1.042 0.000 0.000 -0.000 3/27000 580.0 1.027 1.027 1.027 0.000 0.000 -0.000 3/27000 590.0 1.012 1.012 1.012 0.000 0.000 -0.000 3/27000 600.0 0.998 0.998 0.998 0.000 0.000 -0.000 3/27000 610.0 0.984 0.984 0.984 0.000 0.000 -0.000 3/27000 620.0 0.971 0.971 0.971 0.000 0.000 -0.000 3/27000 630.0 0.958 0.958 0.958 0.000 0.000 -0.000 3/27000 640.0 0.945 0.945 0.945 0.000 0.000 -0.000 3/27000 650.0 0.933 0.933 0.933 0.000 0.000 -0.000 3/27000 660.0 0.921 0.921 0.921 0.000 0.000 -0.000 3/27000 670.0 0.909 0.909 0.909 0.000 0.000 -0.000 3/27000 680.0 0.897 0.897 0.897 0.000 0.000 -0.000 3/27000 690.0 0.886 0.886 0.886 0.000 0.000 -0.000 3/27000 700.0 0.875 0.875 0.875 0.000 0.000 -0.000 3/27000 710.0 0.865 0.865 0.865 0.000 0.000 -0.000 3/27000 720.0 0.854 0.854 0.854 0.000 0.000 -0.000 3/27000 730.0 0.844 0.844 0.844 0.000 0.000 -0.000 3/27000 740.0 0.834 0.834 0.834 0.000 0.000 -0.000 3/27000 750.0 0.825 0.825 0.825 0.000 0.000 -0.000 3/27000 760.0 0.815 0.815 0.815 0.000 0.000 -0.000 3/27000 770.0 0.806 0.806 0.806 0.000 0.000 -0.000 3/27000 780.0 0.797 0.797 0.797 0.000 0.000 -0.000 3/27000 790.0 0.788 0.788 0.788 0.000 0.000 -0.000 3/27000 800.0 0.779 0.779 0.779 0.000 0.000 -0.000 3/27000 810.0 0.771 0.771 0.771 0.000 0.000 -0.000 3/27000 820.0 0.763 0.763 0.763 0.000 0.000 -0.000 3/27000 830.0 0.755 0.755 0.755 0.000 0.000 -0.000 3/27000 840.0 0.747 0.747 0.747 0.000 0.000 -0.000 3/27000 850.0 0.739 0.739 0.739 0.000 0.000 -0.000 3/27000 860.0 0.731 0.731 0.731 0.000 0.000 -0.000 3/27000 870.0 0.724 0.724 0.724 0.000 0.000 -0.000 3/27000 880.0 0.717 0.717 0.717 0.000 0.000 -0.000 3/27000 890.0 0.710 0.710 0.710 0.000 0.000 -0.000 3/27000 900.0 0.703 0.703 0.703 0.000 0.000 -0.000 3/27000 910.0 0.696 0.696 0.696 0.000 0.000 -0.000 3/27000 920.0 0.689 0.689 0.689 0.000 0.000 -0.000 3/27000 930.0 0.682 0.682 0.682 0.000 0.000 -0.000 3/27000 940.0 0.676 0.676 0.676 0.000 0.000 -0.000 3/27000 950.0 0.670 0.670 0.670 0.000 0.000 -0.000 3/27000 960.0 0.663 0.663 0.663 0.000 0.000 -0.000 3/27000 970.0 0.657 0.657 0.657 0.000 0.000 -0.000 3/27000 980.0 0.651 0.651 0.651 0.000 0.000 -0.000 3/27000 990.0 0.645 0.645 0.645 0.000 0.000 -0.000 3/27000 1000.0 0.640 0.640 0.640 0.000 0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|