----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:50:19]------------------------- Compiled with OpenMP support (max 48 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 4.928783650000000 4.928783650000000 b 4.928783650000000 0.000000000000000 4.928783650000000 c 4.928783650000000 4.928783650000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.23471083721278 0.23471083721278 0.76528916278722 35.453 2 Cl 0.23471083721278 0.76528916278722 0.76528916278722 35.453 3 Cl 0.76528916278722 0.23471083721278 0.23471083721278 35.453 4 Cl 0.76528916278722 0.76528916278722 0.23471083721278 35.453 5 Cl 0.76528916278722 0.23471083721278 0.76528916278722 35.453 6 Cl 0.23471083721278 0.76528916278722 0.23471083721278 35.453 *7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.857567299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.857567299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.857567299999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.73471083721278 35.453 > 1 2 Cl 0.76528916278722 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.23471083721278 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.76528916278722 35.453 > 4 5 Cl 0.50000000000000 0.26528916278722 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73471083721278 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.23471083721278 35.453 > 1 8 Cl 0.76528916278722 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.23471083721278 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.26528916278722 35.453 > 4 11 Cl 0.50000000000000 0.76528916278722 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23471083721278 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.23471083721278 35.453 > 1 14 Cl 0.26528916278722 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.73471083721278 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.26528916278722 35.453 > 4 17 Cl 0.00000000000000 0.26528916278722 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73471083721278 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.73471083721278 35.453 > 1 20 Cl 0.26528916278722 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.73471083721278 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.76528916278722 35.453 > 4 23 Cl 0.00000000000000 0.76528916278722 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23471083721278 0.00000000000000 35.453 > 6 *25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.857567299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.857567299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.857567299999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.73471083721278 35.453 > 1 2 Cl 0.76528916278722 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.23471083721278 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.76528916278722 35.453 > 4 5 Cl 0.50000000000000 0.26528916278722 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73471083721278 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.23471083721278 35.453 > 1 8 Cl 0.76528916278722 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.23471083721278 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.26528916278722 35.453 > 4 11 Cl 0.50000000000000 0.76528916278722 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23471083721278 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.23471083721278 35.453 > 1 14 Cl 0.26528916278722 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.73471083721278 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.26528916278722 35.453 > 4 17 Cl 0.00000000000000 0.26528916278722 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73471083721278 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.73471083721278 35.453 > 1 20 Cl 0.26528916278722 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.73471083721278 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.76528916278722 35.453 > 4 23 Cl 0.00000000000000 0.76528916278722 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23471083721278 0.00000000000000 35.453 > 6 *25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 -------------------------- Born effective charges -------------------------- 1 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 2 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 3 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 4 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 5 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 6 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 7 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 8 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 9 Pd 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 80 / 80 - Time: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:50:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:50:21]------------------------- Compiled with OpenMP support (max 48 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 4.928783650000000 4.928783650000000 b 4.928783650000000 0.000000000000000 4.928783650000000 c 4.928783650000000 4.928783650000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.23471083721278 0.23471083721278 0.76528916278722 35.453 2 Cl 0.23471083721278 0.76528916278722 0.76528916278722 35.453 3 Cl 0.76528916278722 0.23471083721278 0.23471083721278 35.453 4 Cl 0.76528916278722 0.76528916278722 0.23471083721278 35.453 5 Cl 0.76528916278722 0.23471083721278 0.76528916278722 35.453 6 Cl 0.23471083721278 0.76528916278722 0.23471083721278 35.453 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.857567299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.857567299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.857567299999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.73471083721278 35.453 > 1 2 Cl 0.76528916278722 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.23471083721278 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.76528916278722 35.453 > 4 5 Cl 0.50000000000000 0.26528916278722 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73471083721278 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.23471083721278 35.453 > 1 8 Cl 0.76528916278722 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.23471083721278 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.26528916278722 35.453 > 4 11 Cl 0.50000000000000 0.76528916278722 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23471083721278 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.23471083721278 35.453 > 1 14 Cl 0.26528916278722 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.73471083721278 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.26528916278722 35.453 > 4 17 Cl 0.00000000000000 0.26528916278722 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73471083721278 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.73471083721278 35.453 > 1 20 Cl 0.26528916278722 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.73471083721278 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.76528916278722 35.453 > 4 23 Cl 0.00000000000000 0.76528916278722 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23471083721278 0.00000000000000 35.453 > 6 25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 -------------------------- Born effective charges -------------------------- 1 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 2 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 3 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 4 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 5 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 6 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 7 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 8 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 9 Pd 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:50:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:50:23]------------------------- Compiled with OpenMP support (max 48 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 4.928783650000000 4.928783650000000 b 4.928783650000000 0.000000000000000 4.928783650000000 c 4.928783650000000 4.928783650000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.23471083721278 0.23471083721278 0.76528916278722 35.453 2 Cl 0.23471083721278 0.76528916278722 0.76528916278722 35.453 3 Cl 0.76528916278722 0.23471083721278 0.23471083721278 35.453 4 Cl 0.76528916278722 0.76528916278722 0.23471083721278 35.453 5 Cl 0.76528916278722 0.23471083721278 0.76528916278722 35.453 6 Cl 0.23471083721278 0.76528916278722 0.23471083721278 35.453 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.857567299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.857567299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.857567299999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.73471083721278 35.453 > 1 2 Cl 0.76528916278722 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.23471083721278 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.76528916278722 35.453 > 4 5 Cl 0.50000000000000 0.26528916278722 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73471083721278 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.23471083721278 35.453 > 1 8 Cl 0.76528916278722 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.23471083721278 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.26528916278722 35.453 > 4 11 Cl 0.50000000000000 0.76528916278722 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23471083721278 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.23471083721278 35.453 > 1 14 Cl 0.26528916278722 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.73471083721278 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.26528916278722 35.453 > 4 17 Cl 0.00000000000000 0.26528916278722 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73471083721278 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.73471083721278 35.453 > 1 20 Cl 0.26528916278722 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.73471083721278 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.76528916278722 35.453 > 4 23 Cl 0.00000000000000 0.76528916278722 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23471083721278 0.00000000000000 35.453 > 6 25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 0.0000000 0.0000000 0.0000000 3.7472834 -------------------------- Born effective charges -------------------------- 1 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 2 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 3 Cl -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 4 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 5 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 6 Cl -0.2435992 0.0000000 0.0000000 0.0000000 -1.3709095 0.0000000 0.0000000 0.0000000 -0.2435992 7 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 8 Rb 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 0.0000000 0.0000000 0.0000000 1.2641658 9 Pd 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 0.0000000 0.0000000 0.0000000 1.1878844 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (yyy) -0.00000011 (yyy) -0.00000011 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.67, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 35 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 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 8.541 ( 0.000 0.000 0.000) 0.000 8.541 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 10.294 ( 0.000 0.000 0.000) 0.000 10.294 ( 0.000 0.000 0.000) 0.000 10.294 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -10.269 10.269 10.269) 17.786 0.359 ( -10.269 10.269 10.269) 17.786 0.489 ( -14.202 14.202 14.202) 24.599 1.578 ( -0.557 0.557 0.557) 0.964 1.578 ( -0.557 0.557 0.557) 0.964 1.594 ( -1.666 1.666 1.666) 2.886 1.778 ( -0.548 0.548 0.548) 0.950 1.778 ( -0.548 0.548 0.548) 0.950 1.795 ( -1.278 1.278 1.278) 2.214 2.084 ( -1.475 1.475 1.475) 2.554 2.084 ( -1.475 1.475 1.475) 2.554 2.618 ( 1.533 -1.533 -1.533) 2.655 4.015 ( 0.678 -0.678 -0.678) 1.174 4.036 ( -0.539 0.539 0.539) 0.933 4.036 ( -0.539 0.539 0.539) 0.933 4.619 ( 0.547 -0.547 -0.547) 0.948 4.620 ( 0.548 -0.548 -0.548) 0.949 4.620 ( 0.548 -0.548 -0.548) 0.949 5.344 ( 0.084 -0.084 -0.084) 0.146 5.344 ( 0.084 -0.084 -0.084) 0.146 5.357 ( -0.452 0.452 0.452) 0.784 8.535 ( 0.357 -0.357 -0.357) 0.619 8.535 ( 0.357 -0.357 -0.357) 0.619 9.376 ( 0.423 -0.423 -0.423) 0.733 10.279 ( 0.887 -0.887 -0.887) 1.537 10.279 ( 0.887 -0.887 -0.887) 1.537 10.525 ( 1.189 -1.189 -1.189) 2.059 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -8.785 8.785 8.785) 15.215 0.684 ( -8.785 8.785 8.785) 15.215 0.952 ( -13.033 13.033 13.033) 22.573 1.578 ( 0.741 -0.741 -0.741) 1.283 1.578 ( 0.741 -0.741 -0.741) 1.283 1.668 ( -2.532 2.532 2.532) 4.386 1.832 ( -2.738 2.738 2.738) 4.742 1.832 ( -2.738 2.738 2.738) 4.742 1.854 ( -2.107 2.107 2.107) 3.650 2.141 ( -1.625 1.625 1.625) 2.814 2.141 ( -1.625 1.625 1.625) 2.814 2.538 ( 3.239 -3.239 -3.239) 5.611 3.984 ( 1.085 -1.085 -1.085) 1.879 4.062 ( -0.963 0.963 0.963) 1.668 4.062 ( -0.963 0.963 0.963) 1.668 4.593 ( 0.991 -0.991 -0.991) 1.717 4.593 ( 0.991 -0.991 -0.991) 1.717 4.595 ( 0.841 -0.841 -0.841) 1.456 5.341 ( 0.108 -0.108 -0.108) 0.187 5.341 ( 0.108 -0.108 -0.108) 0.187 5.378 ( -0.699 0.699 0.699) 1.211 8.519 ( 0.556 -0.556 -0.556) 0.962 8.519 ( 0.556 -0.556 -0.556) 0.962 9.357 ( 0.644 -0.644 -0.644) 1.115 10.239 ( 1.372 -1.372 -1.372) 2.377 10.239 ( 1.372 -1.372 -1.372) 2.377 10.472 ( 1.852 -1.852 -1.852) 3.207 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -6.507 6.507 6.507) 11.271 0.944 ( -6.507 6.507 6.507) 11.271 1.358 ( -10.753 10.753 10.753) 18.624 1.533 ( 1.776 -1.776 -1.776) 3.075 1.533 ( 1.776 -1.776 -1.776) 3.075 1.752 ( -2.220 2.220 2.220) 3.845 1.931 ( -2.348 2.348 2.348) 4.067 1.948 ( -3.788 3.788 3.788) 6.560 1.948 ( -3.788 3.788 3.788) 6.560 2.179 ( -0.474 0.474 0.474) 0.822 2.179 ( -0.474 0.474 0.474) 0.822 2.398 ( 4.974 -4.974 -4.974) 8.616 3.947 ( 1.007 -1.007 -1.007) 1.745 4.097 ( -1.061 1.061 1.061) 1.837 4.097 ( -1.061 1.061 1.061) 1.837 4.556 ( 1.095 -1.095 -1.095) 1.897 4.556 ( 1.095 -1.095 -1.095) 1.897 4.567 ( 0.746 -0.746 -0.746) 1.292 5.337 ( 0.073 -0.073 -0.073) 0.126 5.337 ( 0.073 -0.073 -0.073) 0.126 5.401 ( -0.624 0.624 0.624) 1.081 8.500 ( 0.497 -0.497 -0.497) 0.861 8.500 ( 0.497 -0.497 -0.497) 0.861 9.336 ( 0.560 -0.560 -0.560) 0.970 10.193 ( 1.220 -1.220 -1.220) 2.113 10.193 ( 1.220 -1.220 -1.220) 2.113 10.410 ( 1.661 -1.661 -1.661) 2.877 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -2.863 2.863 2.863) 4.958 1.109 ( -2.863 2.863 2.863) 4.958 1.474 ( 1.290 -1.290 -1.290) 2.235 1.474 ( 1.290 -1.290 -1.290) 2.235 1.643 ( -5.151 5.151 5.151) 8.923 1.806 ( -0.878 0.878 0.878) 1.521 2.020 ( -3.121 3.121 3.121) 5.407 2.065 ( -2.716 2.716 2.716) 4.704 2.065 ( -2.716 2.716 2.716) 4.704 2.168 ( 1.006 -1.006 -1.006) 1.743 2.168 ( 1.006 -1.006 -1.006) 1.743 2.214 ( 5.373 -5.373 -5.373) 9.306 3.922 ( 0.413 -0.413 -0.413) 0.716 4.126 ( -0.508 0.508 0.508) 0.879 4.126 ( -0.508 0.508 0.508) 0.879 4.527 ( 0.523 -0.523 -0.523) 0.905 4.527 ( 0.523 -0.523 -0.523) 0.905 4.548 ( 0.297 -0.297 -0.297) 0.515 5.336 ( 0.023 -0.023 -0.023) 0.039 5.336 ( 0.023 -0.023 -0.023) 0.039 5.416 ( -0.249 0.249 0.249) 0.432 8.488 ( 0.198 -0.198 -0.198) 0.344 8.488 ( 0.198 -0.198 -0.198) 0.344 9.322 ( 0.219 -0.219 -0.219) 0.379 10.163 ( 0.485 -0.485 -0.485) 0.841 10.163 ( 0.485 -0.485 -0.485) 0.841 10.369 ( 0.665 -0.665 -0.665) 1.152 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -0.000 0.000 16.424) 16.424 0.379 ( -0.000 0.000 16.424) 16.424 0.611 ( -0.000 0.000 26.225) 26.225 1.571 ( -0.000 0.000 0.544) 0.544 1.598 ( -0.000 0.000 2.330) 2.330 1.598 ( -0.000 0.000 2.330) 2.330 1.768 ( 0.000 -0.000 -0.462) 0.462 1.791 ( -0.000 0.000 1.810) 1.810 1.791 ( -0.000 0.000 1.810) 1.810 2.077 ( -0.000 0.000 1.806) 1.806 2.077 ( -0.000 0.000 1.806) 1.806 2.638 ( 0.000 -0.000 -0.597) 0.597 4.029 ( -0.000 0.000 0.256) 0.256 4.029 ( -0.000 0.000 0.256) 0.256 4.030 ( -0.000 0.000 0.297) 0.297 4.605 ( 0.000 -0.000 -2.070) 2.070 4.605 ( 0.000 -0.000 -2.070) 2.070 4.637 ( -0.000 0.000 0.720) 0.720 5.344 ( 0.000 -0.000 -0.152) 0.152 5.344 ( 0.000 -0.000 -0.152) 0.152 5.357 ( -0.000 0.000 0.612) 0.612 8.541 ( -0.000 0.000 0.038) 0.038 8.542 ( -0.000 0.000 0.048) 0.048 9.373 ( 0.000 -0.000 -0.820) 0.820 10.278 ( 0.000 -0.000 -1.418) 1.418 10.278 ( 0.000 -0.000 -1.418) 1.418 10.501 ( 0.000 -0.000 -3.978) 3.978 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -5.463 5.463 13.397) 15.465 0.649 ( -6.628 6.628 13.474) 16.414 0.949 ( -4.769 4.769 22.199) 23.201 1.568 ( 0.594 -0.594 -0.517) 0.987 1.619 ( 0.659 -0.659 1.404) 1.685 1.648 ( -1.958 1.958 2.283) 3.589 1.773 ( -1.655 1.655 -0.393) 2.374 1.838 ( -1.549 1.549 3.903) 4.475 1.844 ( -1.687 1.687 3.306) 4.077 2.112 ( -0.895 0.895 2.002) 2.369 2.132 ( -2.127 2.127 2.142) 3.692 2.588 ( 3.186 -3.186 -1.377) 4.711 4.004 ( 1.349 -1.349 -0.179) 1.916 4.042 ( -0.732 0.732 0.425) 1.119 4.059 ( -1.045 1.045 1.047) 1.810 4.575 ( 0.186 -0.186 -2.811) 2.824 4.577 ( 0.030 -0.030 -2.736) 2.736 4.634 ( 1.107 -1.107 0.916) 1.814 5.341 ( 0.063 -0.063 -0.209) 0.227 5.342 ( 0.042 -0.042 -0.122) 0.136 5.370 ( -0.497 0.497 0.628) 0.942 8.530 ( 0.932 -0.932 0.338) 1.361 8.536 ( 0.552 -0.552 0.063) 0.784 9.359 ( 0.338 -0.338 -1.005) 1.113 10.245 ( 1.045 -1.045 -1.927) 2.429 10.249 ( 0.819 -0.819 -1.802) 2.142 10.451 ( -0.110 0.110 -5.147) 5.149 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -5.592 5.592 10.053) 12.791 0.930 ( -5.381 5.381 11.304) 13.627 1.300 ( -6.737 6.737 16.014) 18.634 1.533 ( 1.245 -1.245 -1.740) 2.476 1.587 ( 2.476 -2.476 0.037) 3.502 1.725 ( -2.490 2.490 1.876) 3.990 1.848 ( -4.715 4.715 0.136) 6.670 1.925 ( -1.723 1.723 3.575) 4.327 1.943 ( -2.983 2.983 5.143) 6.653 2.147 ( -0.484 0.484 0.816) 1.065 2.195 ( -1.209 1.209 1.611) 2.349 2.469 ( 5.233 -5.233 -2.775) 7.903 3.970 ( 1.482 -1.482 -0.078) 2.098 4.070 ( -1.250 1.250 0.556) 1.853 4.097 ( -0.990 0.990 1.194) 1.840 4.537 ( 0.145 -0.145 -2.898) 2.905 4.546 ( -0.089 0.089 -2.721) 2.724 4.609 ( 1.914 -1.914 0.843) 2.835 5.337 ( 0.047 -0.047 -0.220) 0.230 5.340 ( 0.078 -0.078 0.080) 0.136 5.390 ( -0.712 0.712 0.312) 1.054 8.513 ( 1.007 -1.007 0.759) 1.614 8.520 ( 0.866 -0.866 0.062) 1.226 9.339 ( 0.423 -0.423 -0.904) 1.084 10.197 ( 1.020 -1.020 -2.038) 2.497 10.206 ( 1.099 -1.099 -1.685) 2.292 10.393 ( 0.054 -0.054 -4.857) 4.857 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -3.332 3.332 6.656) 8.155 1.133 ( -2.104 2.104 9.126) 9.599 1.482 ( 1.253 -1.253 -1.500) 2.321 1.489 ( 1.569 -1.569 -1.157) 2.502 1.624 ( -4.361 4.361 9.755) 11.541 1.789 ( -1.694 1.694 0.660) 2.484 1.967 ( -5.439 5.439 -0.040) 7.693 1.991 ( -1.563 1.563 1.810) 2.857 2.070 ( -2.711 2.711 4.874) 6.202 2.144 ( 0.542 -0.542 -1.206) 1.429 2.211 ( 0.875 -0.875 0.192) 1.252 2.299 ( 6.428 -6.428 -2.951) 9.557 3.942 ( 1.170 -1.170 0.596) 1.759 4.106 ( -1.251 1.251 0.505) 1.840 4.123 ( -0.492 0.492 0.177) 0.718 4.511 ( -0.337 0.337 -1.813) 1.875 4.524 ( -0.391 0.391 -1.935) 2.012 4.572 ( 1.943 -1.943 0.532) 2.798 5.334 ( -0.022 0.022 -0.196) 0.199 5.340 ( 0.138 -0.138 0.286) 0.347 5.407 ( -0.611 0.611 -0.193) 0.885 8.501 ( 0.787 -0.787 0.044) 1.114 8.504 ( 0.819 -0.819 1.373) 1.796 9.322 ( 0.217 -0.217 -0.565) 0.643 10.160 ( 0.346 -0.346 -1.429) 1.511 10.169 ( 0.692 -0.692 -1.105) 1.477 10.347 ( -0.411 0.411 -3.606) 3.652 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 1.843 -1.843 1.431) 2.974 1.198 ( 4.084 -4.084 4.391) 7.255 1.444 ( -0.579 0.579 -1.212) 1.462 1.471 ( -0.831 0.831 1.466) 1.879 1.721 ( 3.284 -3.284 0.668) 4.692 1.809 ( -0.079 0.079 -0.771) 0.779 2.008 ( -1.189 1.189 -3.182) 3.599 2.072 ( 2.597 -2.597 -2.755) 4.591 2.122 ( -3.827 3.827 3.718) 6.566 2.129 ( 2.446 -2.446 -2.288) 4.147 2.183 ( -1.755 1.755 3.253) 4.092 2.190 ( 1.830 -1.830 1.266) 2.881 3.934 ( 0.519 -0.519 1.449) 1.624 4.118 ( 0.209 -0.209 -1.596) 1.623 4.130 ( -0.377 0.377 0.231) 0.581 4.517 ( -1.043 1.043 0.026) 1.475 4.521 ( -0.470 0.470 -0.433) 0.793 4.543 ( 0.574 -0.574 -0.086) 0.816 5.334 ( -0.087 0.087 -0.144) 0.190 5.340 ( 0.173 -0.173 0.367) 0.440 5.411 ( -0.230 0.230 -0.645) 0.722 8.489 ( 0.335 -0.335 0.014) 0.475 8.507 ( 0.549 -0.549 1.880) 2.035 9.318 ( -0.174 0.174 -0.137) 0.282 10.153 ( -0.594 0.594 -0.345) 0.909 10.155 ( -0.218 0.218 -0.330) 0.451 10.336 ( -1.431 1.431 -2.017) 2.857 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 6.340 -6.340 -1.929) 9.172 1.063 ( 8.423 -8.423 -1.089) 11.961 1.461 ( 2.014 -2.014 -2.209) 3.605 1.536 ( -1.770 1.770 3.280) 4.126 1.538 ( 6.154 -6.154 -3.062) 9.226 1.777 ( 1.643 -1.643 -1.626) 2.836 1.959 ( 3.539 -3.539 -4.188) 6.526 1.967 ( 2.509 -2.509 -1.089) 3.712 2.023 ( 3.547 -3.547 -2.280) 5.510 2.147 ( 0.540 -0.540 -0.966) 1.231 2.228 ( 0.539 -0.539 2.054) 2.191 2.328 ( -6.210 6.210 3.946) 9.628 3.950 ( -0.183 0.183 1.914) 1.931 4.085 ( 0.458 -0.458 -2.463) 2.547 4.125 ( 0.930 -0.930 0.011) 1.315 4.530 ( -0.561 0.561 0.156) 0.809 4.551 ( -1.299 1.299 1.014) 2.098 4.552 ( -1.189 1.189 0.023) 1.682 5.335 ( -0.128 0.128 -0.069) 0.194 5.340 ( 0.128 -0.128 0.326) 0.373 5.403 ( 0.242 -0.242 -0.815) 0.883 8.488 ( -0.279 0.279 -0.009) 0.395 8.520 ( 0.290 -0.290 1.929) 1.973 9.327 ( -0.569 0.569 0.187) 0.826 10.171 ( -1.190 1.190 0.265) 1.704 10.178 ( -1.360 1.360 0.618) 2.020 10.365 ( -2.459 2.459 -0.750) 3.558 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 10.566 -10.566 -3.184) 15.278 0.850 ( 9.419 -9.419 -2.317) 13.520 1.167 ( 13.652 -13.652 -4.927) 19.925 1.541 ( -1.513 1.513 0.062) 2.140 1.603 ( -0.780 0.780 2.689) 2.906 1.708 ( 2.714 -2.714 -1.377) 4.077 1.836 ( 3.034 -3.034 -3.498) 5.536 1.884 ( 3.183 -3.183 -1.307) 4.688 1.920 ( 4.026 -4.026 -0.615) 5.727 2.118 ( 0.537 -0.537 -2.027) 2.165 2.207 ( 2.547 -2.547 0.687) 3.667 2.488 ( -4.634 4.634 2.345) 6.961 3.980 ( -0.624 0.624 1.644) 1.866 4.050 ( 0.313 -0.313 -1.991) 2.040 4.095 ( 1.573 -1.573 -0.029) 2.224 4.554 ( -1.453 1.453 -0.084) 2.056 4.584 ( -1.216 1.216 0.388) 1.762 4.590 ( -1.073 1.073 0.830) 1.730 5.338 ( -0.155 0.155 -0.004) 0.220 5.342 ( 0.024 -0.024 0.202) 0.204 5.385 ( 0.577 -0.577 -0.584) 1.004 8.500 ( -0.749 0.749 -0.014) 1.059 8.535 ( 0.106 -0.106 1.325) 1.334 9.345 ( -0.789 0.789 0.244) 1.143 10.209 ( -1.758 1.758 0.390) 2.517 10.221 ( -1.631 1.631 0.841) 2.455 10.423 ( -2.911 2.911 -0.146) 4.119 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 11.823 -11.823 0.000) 16.721 0.592 ( 11.852 -11.852 0.000) 16.761 0.795 ( 16.348 -16.348 0.000) 23.120 1.566 ( -0.686 0.686 0.000) 0.971 1.613 ( 1.272 -1.272 0.000) 1.798 1.636 ( 2.717 -2.717 0.000) 3.843 1.772 ( 0.664 -0.664 0.000) 0.940 1.816 ( 2.027 -2.027 0.000) 2.867 1.833 ( 3.163 -3.163 0.000) 4.474 2.086 ( 0.929 -0.929 0.000) 1.314 2.142 ( 3.145 -3.145 0.000) 4.448 2.585 ( -2.797 2.797 0.000) 3.955 4.007 ( -0.718 0.718 0.000) 1.015 4.031 ( 0.183 -0.183 0.000) 0.259 4.060 ( 1.385 -1.385 0.000) 1.959 4.588 ( -1.552 1.552 0.000) 2.194 4.610 ( -0.850 0.850 0.000) 1.202 4.615 ( -0.673 0.673 0.000) 0.952 5.341 ( -0.153 0.153 0.000) 0.216 5.343 ( -0.060 0.060 0.000) 0.085 5.367 ( 0.645 -0.645 0.000) 0.911 8.519 ( -0.848 0.848 0.000) 1.200 8.541 ( 0.017 -0.017 0.000) 0.023 9.365 ( -0.734 0.734 0.000) 1.038 10.252 ( -1.667 1.667 0.000) 2.358 10.262 ( -1.357 1.357 0.000) 1.919 10.485 ( -2.498 2.498 0.000) 3.532 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.000 0.000 14.780) 14.780 0.733 ( -0.000 0.000 14.780) 14.780 1.164 ( -0.000 0.000 22.507) 22.507 1.587 ( -0.000 0.000 0.825) 0.825 1.628 ( 0.000 -0.000 -0.293) 0.293 1.628 ( 0.000 -0.000 -0.293) 0.293 1.752 ( 0.000 -0.000 -0.907) 0.907 1.866 ( -0.000 0.000 4.658) 4.658 1.866 ( -0.000 0.000 4.658) 4.658 2.137 ( -0.000 0.000 3.491) 3.491 2.137 ( -0.000 0.000 3.491) 3.491 2.611 ( 0.000 -0.000 -1.916) 1.916 4.039 ( -0.000 0.000 0.454) 0.454 4.039 ( -0.000 0.000 0.660) 0.660 4.039 ( -0.000 0.000 0.660) 0.660 4.540 ( 0.000 -0.000 -3.501) 3.501 4.540 ( 0.000 -0.000 -3.501) 3.501 4.659 ( -0.000 0.000 1.139) 1.139 5.339 ( 0.000 -0.000 -0.288) 0.288 5.339 ( 0.000 -0.000 -0.288) 0.288 5.373 ( -0.000 0.000 0.693) 0.693 8.543 ( -0.000 0.000 0.074) 0.074 8.551 ( -0.000 0.000 1.021) 1.021 9.350 ( 0.000 -0.000 -1.142) 1.142 10.235 ( 0.000 -0.000 -2.174) 2.174 10.235 ( 0.000 -0.000 -2.174) 2.174 10.375 ( 0.000 -0.000 -6.861) 6.861 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -2.681 2.681 12.607) 13.165 0.948 ( -4.389 4.389 12.728) 14.160 1.415 ( -1.282 1.282 18.408) 18.497 1.553 ( 1.931 -1.931 -0.983) 2.903 1.622 ( 0.354 -0.354 -1.126) 1.233 1.672 ( -3.044 3.044 -0.200) 4.309 1.755 ( -2.105 2.105 -1.157) 3.193 1.935 ( -1.123 1.123 4.175) 4.467 1.942 ( -1.860 1.860 4.753) 5.433 2.174 ( 0.467 -0.467 3.384) 3.448 2.192 ( -0.945 0.945 3.252) 3.516 2.544 ( 3.459 -3.459 -2.705) 5.591 4.009 ( 1.659 -1.659 0.616) 2.425 4.056 ( -0.682 0.682 0.862) 1.294 4.080 ( -1.366 1.366 0.714) 2.059 4.500 ( -0.114 0.114 -3.576) 3.580 4.503 ( -0.351 0.351 -3.599) 3.633 4.658 ( 1.257 -1.257 1.081) 2.081 5.335 ( 0.030 -0.030 -0.306) 0.309 5.338 ( -0.211 0.211 -0.144) 0.332 5.382 ( -0.239 0.239 0.349) 0.486 8.538 ( 0.558 -0.558 0.072) 0.792 8.554 ( 1.009 -1.009 1.814) 2.309 9.335 ( 0.223 -0.223 -1.015) 1.063 10.195 ( 1.058 -1.058 -2.426) 2.850 10.204 ( 0.576 -0.576 -2.050) 2.206 10.311 ( -1.167 1.167 -6.700) 6.901 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -2.542 2.542 9.463) 10.123 1.179 ( -3.884 3.884 10.518) 11.866 1.497 ( 1.547 -1.547 -1.658) 2.745 1.558 ( 3.835 -3.835 1.690) 5.680 1.640 ( -3.526 3.526 8.525) 9.876 1.735 ( -2.898 2.898 -0.906) 4.197 1.832 ( -5.160 5.160 -0.974) 7.362 1.992 ( -0.528 0.528 2.108) 2.236 2.050 ( -3.142 3.142 3.983) 5.967 2.180 ( 1.902 -1.902 1.894) 3.289 2.233 ( 0.253 -0.253 2.047) 2.078 2.407 ( 5.490 -5.490 -2.840) 8.267 3.984 ( 1.482 -1.482 1.325) 2.479 4.087 ( -1.072 1.072 0.842) 1.734 4.108 ( -0.718 0.718 -0.294) 1.056 4.473 ( -0.741 0.741 -2.517) 2.726 4.480 ( -0.913 0.913 -2.881) 3.157 4.628 ( 2.175 -2.175 0.781) 3.174 5.331 ( -0.006 0.006 -0.274) 0.274 5.344 ( -0.172 0.172 0.307) 0.392 5.390 ( -0.416 0.416 -0.332) 0.676 8.522 ( 0.879 -0.879 0.055) 1.245 8.551 ( 1.268 -1.268 2.360) 2.964 9.320 ( 0.201 -0.201 -0.685) 0.741 10.148 ( 0.458 -0.458 -2.323) 2.412 10.169 ( 0.628 -0.628 -1.477) 1.724 10.275 ( -1.456 1.456 -4.921) 5.335 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.827 -0.827 4.599) 4.745 1.342 ( -0.287 0.287 8.870) 8.879 1.456 ( 4.496 -4.496 -1.053) 6.445 1.467 ( -0.446 0.446 0.128) 0.643 1.769 ( -0.790 0.790 0.401) 1.186 1.775 ( -1.767 1.767 -1.653) 2.996 1.928 ( -3.486 3.486 -0.510) 4.956 2.035 ( -3.229 3.229 1.603) 4.840 2.127 ( 3.564 -3.564 0.030) 5.041 2.161 ( -3.043 3.043 2.680) 5.069 2.212 ( 3.493 -3.493 0.263) 4.947 2.265 ( 4.016 -4.016 -0.718) 5.724 3.974 ( 1.116 -1.116 2.247) 2.746 4.101 ( 0.150 -0.150 -2.081) 2.092 4.118 ( -0.942 0.942 0.500) 1.423 4.482 ( -1.606 1.606 -0.704) 2.378 4.482 ( -1.526 1.526 -1.539) 2.650 4.583 ( 2.274 -2.274 0.405) 3.242 5.330 ( -0.087 0.087 -0.197) 0.233 5.350 ( 0.172 -0.172 0.646) 0.690 5.394 ( -0.518 0.518 -0.861) 1.131 8.502 ( 0.808 -0.808 0.029) 1.143 8.550 ( 1.091 -1.091 2.238) 2.718 9.312 ( -0.057 0.057 -0.291) 0.302 10.129 ( -0.654 0.654 -1.283) 1.582 10.147 ( 0.119 -0.119 -0.715) 0.734 10.268 ( -1.870 1.870 -2.886) 3.915 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 4.978 -4.978 0.243) 7.044 1.273 ( 9.138 -9.138 1.548) 13.016 1.457 ( -1.469 1.469 2.526) 3.270 1.520 ( -2.336 2.336 1.978) 3.851 1.658 ( 6.647 -6.647 -4.575) 10.455 1.777 ( -0.069 0.069 -1.484) 1.488 1.983 ( -1.128 1.128 0.658) 1.726 2.025 ( 4.722 -4.722 -1.087) 6.766 2.079 ( 3.752 -3.752 -1.833) 5.614 2.186 ( 0.772 -0.772 1.470) 1.831 2.217 ( -3.998 3.998 0.819) 5.713 2.238 ( -1.482 1.482 1.301) 2.467 3.981 ( 0.732 -0.732 2.445) 2.655 4.065 ( 0.360 -0.360 -2.642) 2.691 4.135 ( -0.131 0.131 0.130) 0.226 4.511 ( -1.828 1.828 -0.303) 2.603 4.522 ( -1.899 1.899 0.223) 2.695 4.544 ( 1.270 -1.270 0.060) 1.797 5.331 ( -0.152 0.152 -0.090) 0.233 5.350 ( 0.353 -0.353 0.435) 0.662 5.394 ( -0.271 0.271 -0.672) 0.773 8.489 ( 0.355 -0.355 0.006) 0.502 8.551 ( 0.716 -0.716 1.374) 1.706 9.316 ( -0.416 0.416 -0.018) 0.588 10.147 ( -1.511 1.511 -0.172) 2.144 10.149 ( -0.709 0.709 -0.127) 1.010 10.295 ( -2.535 2.535 -1.160) 3.768 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 7.506 -7.506 0.000) 10.615 1.053 ( 10.711 -10.711 0.000) 15.148 1.422 ( 10.969 -10.969 0.000) 15.512 1.508 ( -1.483 1.483 0.000) 2.098 1.586 ( -2.080 2.080 0.000) 2.942 1.749 ( 1.629 -1.629 0.000) 2.304 1.907 ( 4.714 -4.714 0.000) 6.667 1.965 ( 4.444 -4.444 0.000) 6.285 1.986 ( 1.726 -1.726 0.000) 2.441 2.134 ( 1.985 -1.985 0.000) 2.807 2.252 ( 0.832 -0.832 0.000) 1.176 2.374 ( -6.494 6.494 0.000) 9.184 3.987 ( 0.154 -0.154 0.000) 0.218 4.041 ( 0.200 -0.200 0.000) 0.283 4.125 ( 1.003 -1.003 0.000) 1.418 4.532 ( -0.301 0.301 0.000) 0.426 4.552 ( -1.717 1.717 0.000) 2.429 4.564 ( -1.603 1.603 0.000) 2.267 5.334 ( -0.172 0.172 0.000) 0.243 5.346 ( 0.224 -0.224 0.000) 0.317 5.391 ( 0.217 -0.217 0.000) 0.307 8.488 ( -0.269 0.269 0.000) 0.380 8.547 ( 0.334 -0.334 0.000) 0.472 9.329 ( -0.702 0.702 0.000) 0.992 10.174 ( -1.449 1.449 0.000) 2.049 10.186 ( -1.831 1.831 0.000) 2.590 10.353 ( -3.008 3.008 0.000) 4.254 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 0.000 12.371) 12.371 1.040 ( -0.000 0.000 12.371) 12.371 1.583 ( 0.000 -0.000 -3.549) 3.549 1.583 ( 0.000 -0.000 -3.549) 3.549 1.605 ( -0.000 0.000 0.718) 0.718 1.611 ( -0.000 0.000 16.783) 16.783 1.730 ( 0.000 -0.000 -1.007) 1.007 1.970 ( -0.000 0.000 3.915) 3.915 1.970 ( -0.000 0.000 3.915) 3.915 2.226 ( -0.000 0.000 4.034) 4.034 2.226 ( -0.000 0.000 4.034) 4.034 2.547 ( 0.000 -0.000 -3.724) 3.724 4.049 ( -0.000 0.000 0.398) 0.398 4.060 ( -0.000 0.000 1.104) 1.104 4.060 ( -0.000 0.000 1.104) 1.104 4.456 ( 0.000 -0.000 -3.689) 3.689 4.456 ( 0.000 -0.000 -3.689) 3.689 4.685 ( -0.000 0.000 1.037) 1.037 5.332 ( 0.000 -0.000 -0.303) 0.303 5.332 ( 0.000 -0.000 -0.303) 0.303 5.385 ( -0.000 0.000 0.321) 0.321 8.545 ( -0.000 0.000 0.065) 0.065 8.589 ( -0.000 0.000 2.258) 2.258 9.327 ( 0.000 -0.000 -0.867) 0.867 10.187 ( 0.000 -0.000 -1.914) 1.914 10.187 ( 0.000 -0.000 -1.914) 1.914 10.211 ( 0.000 -0.000 -7.156) 7.156 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -1.135 1.135 10.345) 10.469 1.212 ( -3.192 3.192 10.441) 11.375 1.508 ( 1.649 -1.649 -3.507) 4.212 1.560 ( -2.004 2.004 -3.973) 4.880 1.654 ( -2.842 2.842 -0.906) 4.121 1.706 ( 1.577 -1.577 0.799) 2.369 1.786 ( -1.294 1.294 9.784) 9.954 2.010 ( -0.136 0.136 2.215) 2.224 2.029 ( -1.918 1.918 2.746) 3.859 2.250 ( 1.539 -1.539 2.884) 3.613 2.268 ( 0.110 -0.110 2.994) 2.998 2.467 ( 3.012 -3.012 -3.807) 5.713 4.032 ( 1.280 -1.280 1.318) 2.239 4.079 ( -0.548 0.548 1.021) 1.282 4.088 ( -0.757 0.757 -0.110) 1.077 4.426 ( -0.703 0.703 -2.702) 2.879 4.426 ( -0.748 0.748 -2.875) 3.064 4.679 ( 1.391 -1.391 0.725) 2.097 5.328 ( 0.017 -0.017 -0.236) 0.237 5.336 ( -0.552 0.552 -0.093) 0.786 5.386 ( 0.116 -0.116 -0.004) 0.165 8.539 ( 0.562 -0.562 0.047) 0.797 8.604 ( 0.917 -0.917 2.260) 2.606 9.317 ( 0.134 -0.134 -0.554) 0.585 10.126 ( 0.504 -0.504 -3.883) 3.948 10.164 ( 0.359 -0.359 -1.338) 1.431 10.190 ( -1.504 1.504 -2.971) 3.654 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.457 -0.457 6.335) 6.367 1.376 ( -2.248 2.248 5.667) 6.498 1.447 ( -0.201 0.201 -2.847) 2.861 1.577 ( 0.735 -0.735 2.049) 2.297 1.676 ( -1.707 1.707 -4.433) 5.048 1.704 ( -2.661 2.661 -1.179) 3.944 1.895 ( -1.400 1.400 4.169) 4.615 2.021 ( 0.206 -0.206 0.598) 0.665 2.112 ( -3.150 3.150 1.444) 4.684 2.217 ( 3.369 -3.369 1.027) 4.874 2.280 ( 1.308 -1.308 1.801) 2.582 2.343 ( 4.416 -4.416 -2.441) 6.705 4.027 ( 1.010 -1.010 2.382) 2.778 4.081 ( 0.270 -0.270 -2.036) 2.072 4.104 ( -0.818 0.818 0.504) 1.262 4.429 ( -1.573 1.573 -1.341) 2.597 4.433 ( -1.742 1.742 -0.908) 2.625 4.641 ( 2.334 -2.334 0.316) 3.316 5.326 ( -0.025 0.025 -0.128) 0.133 5.353 ( -0.752 0.752 0.369) 1.125 5.379 ( 0.217 -0.217 -0.477) 0.567 8.523 ( 0.888 -0.888 0.022) 1.256 8.600 ( 1.283 -1.283 1.443) 2.318 9.310 ( 0.071 -0.071 -0.218) 0.240 10.096 ( -0.661 0.661 -1.721) 1.959 10.145 ( 0.318 -0.318 -0.582) 0.736 10.200 ( -1.683 1.683 -1.551) 2.841 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 3.601 -3.601 0.000) 5.093 1.428 ( 0.504 -0.504 0.000) 0.713 1.475 ( -2.496 2.496 0.000) 3.530 1.497 ( 5.980 -5.980 0.000) 8.457 1.704 ( -0.644 0.644 0.000) 0.910 1.747 ( -1.697 1.697 0.000) 2.400 1.952 ( -1.852 1.852 0.000) 2.619 2.052 ( -3.295 3.295 0.000) 4.660 2.129 ( 4.633 -4.633 0.000) 6.552 2.193 ( -2.992 2.992 0.000) 4.231 2.218 ( 4.615 -4.615 0.000) 6.527 2.256 ( 2.257 -2.257 0.000) 3.192 4.028 ( 1.373 -1.373 0.000) 1.942 4.048 ( 0.159 -0.159 0.000) 0.225 4.125 ( -0.761 0.761 0.000) 1.076 4.464 ( -2.021 2.021 0.000) 2.858 4.475 ( -2.167 2.167 0.000) 3.064 4.588 ( 2.381 -2.381 0.000) 3.367 5.327 ( -0.106 0.106 0.000) 0.150 5.364 ( 0.530 -0.530 0.000) 0.750 5.377 ( -0.813 0.813 0.000) 1.149 8.503 ( 0.816 -0.816 0.000) 1.154 8.580 ( 1.140 -1.140 0.000) 1.612 9.309 ( -0.158 0.158 0.000) 0.223 10.112 ( -1.340 1.340 0.000) 1.895 10.139 ( -0.109 0.109 0.000) 0.155 10.234 ( -2.160 2.160 0.000) 3.055 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.000 0.000 9.478) 9.478 1.287 ( -0.000 0.000 9.478) 9.478 1.470 ( 0.000 -0.000 -6.486) 6.486 1.470 ( 0.000 -0.000 -6.486) 6.486 1.617 ( -0.000 0.000 0.281) 0.281 1.712 ( 0.000 -0.000 -0.454) 0.454 1.897 ( -0.000 0.000 7.540) 7.540 2.030 ( -0.000 0.000 1.351) 1.351 2.030 ( -0.000 0.000 1.351) 1.351 2.297 ( -0.000 0.000 1.840) 1.840 2.297 ( -0.000 0.000 1.840) 1.840 2.459 ( 0.000 -0.000 -3.127) 3.127 4.056 ( -0.000 0.000 0.157) 0.157 4.083 ( -0.000 0.000 0.743) 0.743 4.083 ( -0.000 0.000 0.743) 0.743 4.390 ( 0.000 -0.000 -1.792) 1.792 4.390 ( 0.000 -0.000 -1.792) 1.792 4.702 ( -0.000 0.000 0.419) 0.419 5.327 ( 0.000 -0.000 -0.131) 0.131 5.327 ( 0.000 -0.000 -0.131) 0.131 5.388 ( -0.000 0.000 0.043) 0.043 8.546 ( -0.000 0.000 0.026) 0.026 8.636 ( -0.000 0.000 1.395) 1.395 9.313 ( 0.000 -0.000 -0.285) 0.285 10.085 ( 0.000 -0.000 -3.275) 3.275 10.156 ( 0.000 -0.000 -0.756) 0.756 10.156 ( 0.000 -0.000 -0.756) 0.756 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 1.304 -1.304 0.000) 1.844 1.385 ( -0.848 0.848 0.000) 1.200 1.388 ( -1.113 1.113 0.000) 1.573 1.460 ( -5.176 5.176 0.000) 7.320 1.643 ( -1.997 1.997 0.000) 2.824 1.698 ( 1.320 -1.320 0.000) 1.867 1.926 ( 0.960 -0.960 0.000) 1.358 2.034 ( 0.354 -0.354 0.000) 0.501 2.061 ( -1.977 1.977 0.000) 2.797 2.286 ( 1.949 -1.949 0.000) 2.756 2.306 ( 0.216 -0.216 0.000) 0.305 2.409 ( 2.659 -2.659 0.000) 3.760 4.055 ( 0.112 -0.112 0.000) 0.158 4.080 ( 0.688 -0.688 0.000) 0.973 4.093 ( -0.434 0.434 0.000) 0.613 4.391 ( -0.964 0.964 0.000) 1.364 4.393 ( -1.150 1.150 0.000) 1.627 4.687 ( 1.447 -1.447 0.000) 2.046 5.326 ( 0.015 -0.015 0.000) 0.022 5.335 ( -0.727 0.727 0.000) 1.028 5.385 ( 0.297 -0.297 0.000) 0.420 8.540 ( 0.564 -0.564 0.000) 0.797 8.634 ( 0.880 -0.880 0.000) 1.244 9.310 ( 0.101 -0.101 0.000) 0.143 10.071 ( -0.452 0.452 0.000) 0.640 10.148 ( 0.273 -0.273 0.000) 0.386 10.162 ( -0.918 0.918 0.000) 1.299 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.000 8.043 13.157) 15.421 0.849 ( -0.000 8.340 11.411) 14.134 1.223 ( -0.000 5.695 19.187) 20.014 1.546 ( 0.000 -1.976 -0.990) 2.211 1.634 ( 0.000 -1.525 0.439) 1.587 1.682 ( -0.000 3.740 0.561) 3.782 1.788 ( -0.000 4.333 0.301) 4.343 1.889 ( -0.000 2.108 4.503) 4.972 1.919 ( -0.000 3.555 4.081) 5.412 2.129 ( -0.000 -0.582 3.118) 3.172 2.189 ( -0.000 3.661 1.372) 3.909 2.532 ( 0.000 -6.248 -2.215) 6.629 4.000 ( 0.000 -1.241 0.137) 1.248 4.039 ( -0.000 -0.014 0.538) 0.539 4.089 ( -0.000 2.097 1.063) 2.351 4.538 ( 0.000 -0.200 -2.704) 2.711 4.545 ( 0.000 0.398 -3.624) 3.646 4.632 ( 0.000 -2.364 0.989) 2.563 5.338 ( 0.000 -0.122 -0.153) 0.195 5.341 ( -0.000 0.176 -0.141) 0.226 5.380 ( -0.000 0.555 0.447) 0.713 8.516 ( 0.000 -2.001 0.551) 2.076 8.545 ( -0.000 -0.060 0.447) 0.451 9.344 ( 0.000 -0.523 -1.026) 1.152 10.209 ( 0.000 -1.668 -2.085) 2.670 10.221 ( 0.000 -1.199 -2.078) 2.400 10.387 ( 0.000 0.031 -5.756) 5.756 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -0.223 6.849 9.282) 11.538 1.082 ( -2.155 6.957 10.929) 13.133 1.476 ( -0.267 2.073 8.414) 8.670 1.519 ( -1.155 1.453 3.074) 3.591 1.589 ( 2.078 -2.606 0.034) 3.333 1.740 ( -2.261 3.020 -0.174) 3.776 1.872 ( -2.452 6.886 -0.273) 7.315 1.971 ( 0.019 2.087 3.553) 4.120 2.008 ( -2.248 3.076 3.976) 5.507 2.162 ( 0.556 -0.256 3.257) 3.314 2.222 ( 0.199 1.272 -0.585) 1.414 2.405 ( 2.573 -8.139 -2.710) 8.956 3.980 ( 1.936 -0.670 0.673) 2.157 4.061 ( -2.195 0.063 0.658) 2.292 4.119 ( -0.012 1.462 0.457) 1.532 4.506 ( -0.065 0.382 -3.613) 3.634 4.517 ( -0.169 0.919 -1.895) 2.113 4.604 ( 0.800 -3.312 0.801) 3.500 5.335 ( 0.047 -0.106 -0.111) 0.161 5.343 ( 0.098 0.250 0.105) 0.289 5.391 ( -0.520 0.418 -0.063) 0.670 8.503 ( 0.014 -1.618 0.722) 1.772 8.544 ( 1.373 -0.006 0.953) 1.671 9.327 ( 0.118 -0.462 -0.796) 0.928 10.168 ( 0.268 -1.049 -1.913) 2.198 10.181 ( 0.330 -1.376 -1.798) 2.288 10.329 ( -0.804 -0.213 -4.970) 5.039 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 1.042 2.832 5.890) 6.618 1.269 ( 1.576 4.536 8.853) 10.071 1.444 ( 0.928 -2.481 -1.308) 2.954 1.500 ( 3.407 -1.676 -0.645) 3.852 1.726 ( -3.303 3.615 6.529) 8.161 1.782 ( -2.131 1.080 -1.205) 2.676 1.953 ( -2.765 2.669 -3.349) 5.098 2.021 ( -1.016 3.461 2.494) 4.385 2.124 ( -2.778 2.594 4.011) 5.526 2.144 ( 3.127 -1.477 -2.062) 4.027 2.214 ( 1.495 -0.669 1.232) 2.050 2.259 ( 3.371 -6.054 -0.860) 6.983 3.964 ( 2.048 -0.205 1.432) 2.508 4.096 ( -2.235 0.190 0.350) 2.271 4.126 ( 0.223 0.345 -0.766) 0.869 4.479 ( -1.328 0.159 -2.896) 3.190 4.526 ( 0.184 2.507 -0.170) 2.519 4.562 ( 0.813 -3.447 0.462) 3.572 5.333 ( -0.000 -0.037 -0.071) 0.081 5.345 ( 0.300 0.109 0.346) 0.470 5.398 ( -0.789 0.159 -0.607) 1.009 8.496 ( 0.164 -0.636 0.546) 0.854 8.539 ( 1.956 0.030 1.623) 2.542 9.315 ( -0.048 -0.182 -0.413) 0.454 10.143 ( -0.236 -0.113 -1.275) 1.302 10.151 ( -0.227 -0.823 -0.997) 1.312 10.293 ( -1.924 -0.138 -3.449) 3.952 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.000 4.669 10.890) 11.849 1.110 ( -0.000 5.852 11.201) 12.638 1.519 ( 0.000 -2.450 -1.661) 2.960 1.591 ( -0.000 1.287 8.789) 8.883 1.639 ( 0.000 -1.970 0.216) 1.982 1.668 ( -0.000 4.024 2.410) 4.691 1.771 ( -0.000 5.422 -1.894) 5.743 1.997 ( -0.000 2.289 4.351) 4.916 1.999 ( -0.000 2.042 2.804) 3.469 2.219 ( -0.000 -0.660 1.452) 1.595 2.221 ( -0.000 -0.361 4.446) 4.460 2.472 ( 0.000 -6.235 -3.209) 7.012 4.015 ( -0.000 -1.120 1.121) 1.585 4.056 ( -0.000 -0.263 0.984) 1.019 4.103 ( -0.000 1.836 0.150) 1.842 4.458 ( 0.000 0.167 -3.797) 3.801 4.476 ( 0.000 1.687 -2.613) 3.110 4.654 ( 0.000 -2.653 0.895) 2.800 5.335 ( -0.000 0.135 -0.106) 0.172 5.337 ( -0.000 0.460 -0.162) 0.488 5.385 ( -0.000 0.066 -0.010) 0.066 8.529 ( 0.000 -1.477 0.323) 1.512 8.573 ( -0.000 -0.779 2.089) 2.230 9.323 ( 0.000 -0.309 -0.777) 0.836 10.157 ( 0.000 -1.147 -2.710) 2.942 10.175 ( 0.000 -1.016 -1.827) 2.090 10.252 ( 0.000 1.814 -5.344) 5.644 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 1.590 3.544 8.358) 9.217 1.304 ( -2.073 4.722 8.223) 9.706 1.469 ( 1.087 -1.696 -1.731) 2.656 1.585 ( 4.453 -2.207 1.042) 5.078 1.670 ( -4.983 2.467 -2.142) 5.959 1.757 ( 0.386 2.343 3.150) 3.945 1.836 ( -4.062 3.903 -0.378) 5.646 2.030 ( 1.680 1.796 1.803) 3.049 2.095 ( -2.636 3.697 3.144) 5.523 2.190 ( 1.616 -3.643 -0.002) 3.986 2.262 ( 0.984 -0.263 3.198) 3.356 2.348 ( 2.288 -6.793 -2.618) 7.631 4.010 ( 1.799 -0.462 1.901) 2.658 4.077 ( -1.816 -0.229 0.566) 1.916 4.112 ( 0.162 0.737 -0.999) 1.252 4.427 ( -1.345 0.077 -2.928) 3.223 4.485 ( 0.060 3.515 -1.016) 3.659 4.620 ( 0.891 -3.644 0.538) 3.790 5.333 ( 0.385 0.254 -0.056) 0.465 5.347 ( -0.449 0.393 0.306) 0.670 5.383 ( -0.267 -0.082 -0.594) 0.656 8.515 ( 0.261 -1.253 0.286) 1.311 8.582 ( 1.155 -0.622 2.049) 2.433 9.312 ( 0.025 -0.194 -0.423) 0.466 10.121 ( -0.053 0.176 -2.195) 2.203 10.146 ( -0.203 -1.099 -1.176) 1.622 10.229 ( -1.135 1.277 -3.201) 3.628 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 5.745 -0.483 2.741) 6.384 1.417 ( 0.408 -2.157 -0.736) 2.315 1.430 ( 0.264 -0.230 4.353) 4.367 1.532 ( 5.221 0.870 3.224) 6.198 1.710 ( -4.559 0.068 -3.784) 5.925 1.772 ( 1.519 1.032 -2.305) 2.947 1.905 ( -4.788 -0.990 0.074) 4.890 2.067 ( -0.053 3.591 1.441) 3.870 2.117 ( 2.182 -3.926 0.343) 4.505 2.202 ( -2.186 4.880 1.576) 5.575 2.211 ( 3.666 -5.164 -1.007) 6.412 2.269 ( 2.797 -0.772 0.915) 3.042 4.011 ( 1.759 -0.418 2.507) 3.091 4.075 ( 0.327 -0.117 -2.266) 2.292 4.117 ( -1.235 0.254 0.154) 1.270 4.429 ( -3.152 -0.083 -1.240) 3.388 4.525 ( 0.265 4.527 0.034) 4.535 4.570 ( 0.945 -3.752 0.198) 3.874 5.332 ( 0.301 0.317 -0.006) 0.437 5.356 ( 0.117 -0.375 0.585) 0.705 5.380 ( -0.819 0.231 -0.846) 1.200 8.503 ( 0.564 -0.387 0.116) 0.694 8.580 ( 1.649 -0.386 1.318) 2.145 9.309 ( -0.180 0.062 -0.117) 0.223 10.118 ( -0.929 1.128 -0.761) 1.648 10.133 ( -0.826 -0.557 -0.466) 1.100 10.234 ( -2.338 0.856 -1.437) 2.875 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 7.911 -3.602 0.000) 8.692 1.279 ( 8.498 -8.548 -0.000) 12.053 1.477 ( -1.274 1.352 0.000) 1.858 1.561 ( 0.450 4.008 0.000) 4.033 1.650 ( 7.222 -3.618 0.000) 8.078 1.746 ( -1.292 -2.035 -0.000) 2.410 1.915 ( -3.475 -5.650 -0.000) 6.633 2.043 ( 3.250 -2.113 0.000) 3.877 2.069 ( 4.237 -3.669 0.000) 5.605 2.191 ( -3.720 2.009 -0.000) 4.228 2.221 ( 4.641 -0.672 0.000) 4.690 2.301 ( -1.537 7.535 0.000) 7.690 4.006 ( 1.455 -0.378 0.000) 1.503 4.050 ( 0.640 0.247 0.000) 0.686 4.130 ( -0.641 -0.425 -0.000) 0.769 4.463 ( -4.066 -0.243 -0.000) 4.073 4.528 ( -0.067 -2.724 -0.000) 2.725 4.572 ( 0.550 4.343 0.000) 4.377 5.333 ( 0.128 0.285 0.000) 0.312 5.350 ( 0.172 -0.637 -0.000) 0.660 5.386 ( -0.576 0.070 -0.000) 0.580 8.498 ( 0.754 0.710 0.000) 1.036 8.566 ( 1.476 -0.125 0.000) 1.481 9.315 ( -0.510 0.323 -0.000) 0.604 10.142 ( -1.480 0.290 -0.000) 1.508 10.145 ( -1.603 1.542 -0.000) 2.225 10.269 ( -3.844 0.510 -0.000) 3.878 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.000 3.080 7.642) 8.240 1.330 ( -0.000 3.093 8.943) 9.462 1.460 ( 0.000 -0.505 -3.820) 3.853 1.523 ( -0.000 4.139 -6.346) 7.576 1.655 ( 0.000 0.816 1.310) 1.543 1.714 ( -0.000 2.107 -2.583) 3.333 1.868 ( 0.000 -2.350 6.267) 6.693 2.042 ( 0.000 1.192 0.986) 1.547 2.063 ( 0.000 2.877 1.353) 3.179 2.253 ( -0.000 -3.777 1.307) 3.997 2.299 ( 0.000 0.151 2.013) 2.019 2.397 ( -0.000 -5.152 -2.735) 5.833 4.046 ( -0.000 -0.374 1.380) 1.429 4.078 ( -0.000 -0.446 0.689) 0.821 4.094 ( 0.000 0.530 -0.825) 0.981 4.390 ( -0.000 0.019 -1.832) 1.832 4.432 ( 0.000 3.452 -1.086) 3.619 4.669 ( -0.000 -2.853 0.359) 2.875 5.334 ( -0.000 0.491 -0.020) 0.491 5.335 ( 0.000 0.657 -0.071) 0.661 5.382 ( 0.000 -0.484 -0.128) 0.500 8.533 ( -0.000 -1.114 0.061) 1.116 8.619 ( -0.000 -1.086 1.394) 1.768 9.311 ( -0.000 -0.180 -0.251) 0.309 10.089 ( 0.000 0.513 -2.348) 2.403 10.146 ( 0.000 -0.893 -0.721) 1.148 10.180 ( 0.000 1.632 -1.261) 2.062 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 5.965 0.817 0.000) 6.021 1.406 ( -1.028 0.829 -0.000) 1.320 1.432 ( -0.784 1.964 0.000) 2.114 1.581 ( -7.748 4.191 -0.000) 8.809 1.650 ( 5.111 -2.287 0.000) 5.600 1.719 ( -0.688 4.145 0.000) 4.202 1.885 ( -3.076 -2.608 -0.000) 4.033 2.050 ( 1.985 2.296 0.000) 3.035 2.130 ( -2.558 4.229 0.000) 4.943 2.202 ( 1.572 -4.924 -0.000) 5.169 2.303 ( 2.173 -6.204 -0.000) 6.574 2.304 ( 1.488 -0.045 0.000) 1.488 4.055 ( 0.301 0.230 0.000) 0.379 4.062 ( 1.577 -0.808 0.000) 1.772 4.100 ( -1.341 0.194 -0.000) 1.355 4.391 ( -2.036 -0.022 -0.000) 2.036 4.473 ( 0.075 4.629 0.000) 4.630 4.627 ( 0.920 -3.776 -0.000) 3.886 5.332 ( 0.602 0.496 0.000) 0.780 5.353 ( -1.111 0.815 -0.000) 1.378 5.373 ( 0.208 -0.759 -0.000) 0.787 8.518 ( 0.374 -1.068 -0.000) 1.132 8.610 ( 1.048 -0.827 0.000) 1.335 9.308 ( -0.008 -0.093 -0.000) 0.093 10.090 ( -0.525 1.163 0.000) 1.275 10.132 ( -0.400 -1.011 -0.000) 1.087 10.194 ( -0.954 1.381 0.000) 1.678 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 1.248 7.811) 7.910 1.397 ( -0.000 2.284 2.018) 3.048 1.453 ( 0.000 -0.194 -0.769) 0.793 1.607 ( 0.000 2.015 -6.409) 6.718 1.632 ( -0.000 -0.987 5.189) 5.282 1.803 ( -0.000 -3.205 2.488) 4.057 1.807 ( 0.000 4.306 -5.271) 6.806 2.096 ( 0.000 3.795 1.210) 3.983 2.140 ( 0.000 -3.591 2.086) 4.152 2.163 ( -0.000 3.796 0.521) 3.832 2.256 ( 0.000 -6.452 -2.108) 6.788 2.303 ( -0.000 0.123 2.087) 2.091 4.047 ( 0.000 0.454 1.910) 1.963 4.065 ( 0.000 -0.591 0.531) 0.794 4.101 ( -0.000 0.100 -1.649) 1.652 4.391 ( 0.000 0.028 -1.931) 1.931 4.528 ( -0.000 4.674 0.041) 4.675 4.582 ( 0.000 -4.628 0.221) 4.634 5.340 ( 0.000 -0.044 0.455) 0.457 5.353 ( -0.000 0.912 0.065) 0.914 5.369 ( 0.000 -0.631 -0.751) 0.981 8.509 ( -0.000 -0.513 0.231) 0.563 8.603 ( -0.000 -0.219 1.220) 1.240 9.308 ( 0.000 -0.080 -0.150) 0.170 10.108 ( -0.000 1.056 -1.200) 1.598 10.119 ( 0.000 -1.348 -0.631) 1.489 10.207 ( -0.000 0.436 -1.328) 1.398 =================== 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 3/19683 10.0 81.393 81.393 81.393 0.000 -0.000 -0.000 3/19683 20.0 20.394 20.394 20.394 0.000 -0.000 -0.000 3/19683 30.0 12.904 12.904 12.904 0.000 -0.000 -0.000 3/19683 40.0 9.374 9.374 9.374 0.000 0.000 -0.000 3/19683 50.0 7.277 7.277 7.277 0.000 0.000 -0.000 3/19683 60.0 5.923 5.923 5.923 0.000 0.000 -0.000 3/19683 70.0 4.991 4.991 4.991 0.000 0.000 -0.000 3/19683 80.0 4.313 4.313 4.313 0.000 0.000 -0.000 3/19683 90.0 3.800 3.800 3.800 0.000 0.000 -0.000 3/19683 100.0 3.398 3.398 3.398 0.000 0.000 -0.000 3/19683 110.0 3.075 3.075 3.075 0.000 0.000 -0.000 3/19683 120.0 2.809 2.809 2.809 0.000 0.000 -0.000 3/19683 130.0 2.586 2.586 2.586 0.000 0.000 -0.000 3/19683 140.0 2.397 2.397 2.397 0.000 0.000 -0.000 3/19683 150.0 2.234 2.234 2.234 0.000 0.000 -0.000 3/19683 160.0 2.092 2.092 2.092 0.000 0.000 -0.000 3/19683 170.0 1.968 1.968 1.968 0.000 0.000 -0.000 3/19683 180.0 1.858 1.858 1.858 0.000 0.000 -0.000 3/19683 190.0 1.759 1.759 1.759 0.000 0.000 -0.000 3/19683 200.0 1.671 1.671 1.671 0.000 0.000 -0.000 3/19683 210.0 1.591 1.591 1.591 0.000 0.000 -0.000 3/19683 220.0 1.519 1.519 1.519 0.000 0.000 -0.000 3/19683 230.0 1.453 1.453 1.453 0.000 0.000 -0.000 3/19683 240.0 1.393 1.393 1.393 0.000 0.000 -0.000 3/19683 250.0 1.337 1.337 1.337 0.000 0.000 -0.000 3/19683 260.0 1.286 1.286 1.286 0.000 0.000 -0.000 3/19683 270.0 1.239 1.239 1.239 0.000 0.000 -0.000 3/19683 280.0 1.195 1.195 1.195 0.000 0.000 -0.000 3/19683 290.0 1.154 1.154 1.154 0.000 0.000 -0.000 3/19683 300.0 1.116 1.116 1.116 0.000 0.000 -0.000 3/19683 310.0 1.080 1.080 1.080 0.000 0.000 -0.000 3/19683 320.0 1.046 1.046 1.046 0.000 0.000 -0.000 3/19683 330.0 1.015 1.015 1.015 0.000 0.000 -0.000 3/19683 340.0 0.985 0.985 0.985 0.000 0.000 -0.000 3/19683 350.0 0.958 0.958 0.958 0.000 0.000 -0.000 3/19683 360.0 0.931 0.931 0.931 0.000 0.000 -0.000 3/19683 370.0 0.906 0.906 0.906 0.000 0.000 -0.000 3/19683 380.0 0.883 0.883 0.883 0.000 0.000 -0.000 3/19683 390.0 0.860 0.860 0.860 0.000 0.000 -0.000 3/19683 400.0 0.839 0.839 0.839 0.000 0.000 -0.000 3/19683 410.0 0.819 0.819 0.819 0.000 0.000 -0.000 3/19683 420.0 0.799 0.799 0.799 0.000 0.000 -0.000 3/19683 430.0 0.781 0.781 0.781 0.000 0.000 -0.000 3/19683 440.0 0.764 0.764 0.764 0.000 0.000 -0.000 3/19683 450.0 0.747 0.747 0.747 0.000 0.000 -0.000 3/19683 460.0 0.731 0.731 0.731 0.000 0.000 -0.000 3/19683 470.0 0.715 0.715 0.715 0.000 0.000 -0.000 3/19683 480.0 0.701 0.701 0.701 0.000 0.000 -0.000 3/19683 490.0 0.686 0.686 0.686 0.000 0.000 -0.000 3/19683 500.0 0.673 0.673 0.673 0.000 0.000 -0.000 3/19683 510.0 0.660 0.660 0.660 0.000 0.000 -0.000 3/19683 520.0 0.647 0.647 0.647 0.000 0.000 -0.000 3/19683 530.0 0.635 0.635 0.635 0.000 0.000 -0.000 3/19683 540.0 0.624 0.624 0.624 0.000 0.000 -0.000 3/19683 550.0 0.612 0.612 0.612 0.000 0.000 -0.000 3/19683 560.0 0.602 0.602 0.602 0.000 0.000 -0.000 3/19683 570.0 0.591 0.591 0.591 0.000 0.000 -0.000 3/19683 580.0 0.581 0.581 0.581 0.000 0.000 -0.000 3/19683 590.0 0.571 0.571 0.571 0.000 0.000 -0.000 3/19683 600.0 0.562 0.562 0.562 0.000 0.000 -0.000 3/19683 610.0 0.553 0.553 0.553 0.000 0.000 -0.000 3/19683 620.0 0.544 0.544 0.544 0.000 0.000 -0.000 3/19683 630.0 0.535 0.535 0.535 0.000 0.000 -0.000 3/19683 640.0 0.527 0.527 0.527 0.000 0.000 -0.000 3/19683 650.0 0.519 0.519 0.519 0.000 0.000 -0.000 3/19683 660.0 0.511 0.511 0.511 0.000 0.000 -0.000 3/19683 670.0 0.504 0.504 0.504 0.000 0.000 -0.000 3/19683 680.0 0.497 0.497 0.497 0.000 0.000 -0.000 3/19683 690.0 0.489 0.489 0.489 0.000 0.000 -0.000 3/19683 700.0 0.483 0.483 0.483 0.000 0.000 -0.000 3/19683 710.0 0.476 0.476 0.476 0.000 0.000 -0.000 3/19683 720.0 0.469 0.469 0.469 0.000 0.000 -0.000 3/19683 730.0 0.463 0.463 0.463 0.000 0.000 -0.000 3/19683 740.0 0.457 0.457 0.457 0.000 0.000 -0.000 3/19683 750.0 0.451 0.451 0.451 0.000 0.000 -0.000 3/19683 760.0 0.445 0.445 0.445 0.000 0.000 -0.000 3/19683 770.0 0.439 0.439 0.439 0.000 0.000 -0.000 3/19683 780.0 0.434 0.434 0.434 0.000 0.000 -0.000 3/19683 790.0 0.428 0.428 0.428 0.000 0.000 -0.000 3/19683 800.0 0.423 0.423 0.423 0.000 0.000 -0.000 3/19683 810.0 0.418 0.418 0.418 0.000 0.000 -0.000 3/19683 820.0 0.413 0.413 0.413 0.000 0.000 -0.000 3/19683 830.0 0.408 0.408 0.408 0.000 0.000 -0.000 3/19683 840.0 0.403 0.403 0.403 0.000 0.000 -0.000 3/19683 850.0 0.398 0.398 0.398 0.000 0.000 -0.000 3/19683 860.0 0.394 0.394 0.394 0.000 0.000 -0.000 3/19683 870.0 0.389 0.389 0.389 0.000 0.000 -0.000 3/19683 880.0 0.385 0.385 0.385 0.000 0.000 -0.000 3/19683 890.0 0.381 0.381 0.381 0.000 0.000 -0.000 3/19683 900.0 0.376 0.376 0.376 0.000 0.000 -0.000 3/19683 910.0 0.372 0.372 0.372 0.000 0.000 -0.000 3/19683 920.0 0.368 0.368 0.368 0.000 0.000 -0.000 3/19683 930.0 0.364 0.364 0.364 0.000 0.000 -0.000 3/19683 940.0 0.360 0.360 0.360 0.000 0.000 -0.000 3/19683 950.0 0.357 0.357 0.357 0.000 0.000 -0.000 3/19683 960.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/19683 970.0 0.349 0.349 0.349 0.000 0.000 -0.000 3/19683 980.0 0.346 0.346 0.346 0.000 0.000 -0.000 3/19683 990.0 0.342 0.342 0.342 0.000 0.000 -0.000 3/19683 1000.0 0.339 0.339 0.339 0.000 0.000 -0.000 3/19683 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:50:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|