----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.957089450000000 4.957089450000000 b 4.957089450000000 0.000000000000000 4.957089450000000 c 4.957089450000000 4.957089450000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.76606079409249 0.23393920590751 0.76606079409249 35.453 2 Cl 0.76606079409249 0.76606079409249 0.23393920590751 35.453 3 Cl 0.23393920590751 0.23393920590751 0.76606079409249 35.453 4 Cl 0.23393920590751 0.76606079409249 0.23393920590751 35.453 5 Cl 0.76606079409249 0.23393920590751 0.23393920590751 35.453 6 Cl 0.23393920590751 0.76606079409249 0.76606079409249 35.453 *7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.914178900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.914178900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.914178900000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.26606079409249 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.76606079409249 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.73393920590751 35.453 > 3 4 Cl 0.50000000000000 0.73393920590751 0.00000000000000 35.453 > 4 5 Cl 0.23393920590751 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.76606079409249 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.76606079409249 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.26606079409249 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.23393920590751 35.453 > 3 10 Cl 0.50000000000000 0.23393920590751 0.50000000000000 35.453 > 4 11 Cl 0.23393920590751 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.76606079409249 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.26606079409249 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.26606079409249 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.23393920590751 35.453 > 3 16 Cl 0.00000000000000 0.73393920590751 0.50000000000000 35.453 > 4 17 Cl 0.73393920590751 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.26606079409249 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.76606079409249 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.76606079409249 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.73393920590751 35.453 > 3 22 Cl 0.00000000000000 0.23393920590751 0.00000000000000 35.453 > 4 23 Cl 0.73393920590751 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.26606079409249 0.50000000000000 0.00000000000000 35.453 > 6 *25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.914178900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.914178900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.914178900000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.26606079409249 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.76606079409249 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.73393920590751 35.453 > 3 4 Cl 0.50000000000000 0.73393920590751 0.00000000000000 35.453 > 4 5 Cl 0.23393920590751 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.76606079409249 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.76606079409249 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.26606079409249 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.23393920590751 35.453 > 3 10 Cl 0.50000000000000 0.23393920590751 0.50000000000000 35.453 > 4 11 Cl 0.23393920590751 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.76606079409249 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.26606079409249 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.26606079409249 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.23393920590751 35.453 > 3 16 Cl 0.00000000000000 0.73393920590751 0.50000000000000 35.453 > 4 17 Cl 0.73393920590751 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.26606079409249 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.76606079409249 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.76606079409249 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.73393920590751 35.453 > 3 22 Cl 0.00000000000000 0.23393920590751 0.00000000000000 35.453 > 4 23 Cl 0.73393920590751 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.26606079409249 0.50000000000000 0.00000000000000 35.453 > 6 *25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 -------------------------- Born effective charges -------------------------- 1 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 2 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 3 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 4 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 5 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 6 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 7 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 8 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 9 Pt 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 ---------------------------------------------------------------------------- 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: 0.006 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 2026-01-08 05:23:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:51]------------------------- 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 4.957089450000000 4.957089450000000 b 4.957089450000000 0.000000000000000 4.957089450000000 c 4.957089450000000 4.957089450000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.76606079409249 0.23393920590751 0.76606079409249 35.453 2 Cl 0.76606079409249 0.76606079409249 0.23393920590751 35.453 3 Cl 0.23393920590751 0.23393920590751 0.76606079409249 35.453 4 Cl 0.23393920590751 0.76606079409249 0.23393920590751 35.453 5 Cl 0.76606079409249 0.23393920590751 0.23393920590751 35.453 6 Cl 0.23393920590751 0.76606079409249 0.76606079409249 35.453 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.914178900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.914178900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.914178900000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.26606079409249 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.76606079409249 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.73393920590751 35.453 > 3 4 Cl 0.50000000000000 0.73393920590751 0.00000000000000 35.453 > 4 5 Cl 0.23393920590751 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.76606079409249 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.76606079409249 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.26606079409249 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.23393920590751 35.453 > 3 10 Cl 0.50000000000000 0.23393920590751 0.50000000000000 35.453 > 4 11 Cl 0.23393920590751 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.76606079409249 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.26606079409249 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.26606079409249 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.23393920590751 35.453 > 3 16 Cl 0.00000000000000 0.73393920590751 0.50000000000000 35.453 > 4 17 Cl 0.73393920590751 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.26606079409249 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.76606079409249 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.76606079409249 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.73393920590751 35.453 > 3 22 Cl 0.00000000000000 0.23393920590751 0.00000000000000 35.453 > 4 23 Cl 0.73393920590751 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.26606079409249 0.50000000000000 0.00000000000000 35.453 > 6 25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 -------------------------- Born effective charges -------------------------- 1 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 2 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 3 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 4 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 5 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 6 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 7 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 8 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 9 Pt 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 ---------------------------------------------------------------------------- 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[ 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: 0.00000012 (zzz) 0.00000012 (zzz) 0.00000012 (zzz) 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 05:23:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:52]------------------------- 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 4.957089450000000 4.957089450000000 b 4.957089450000000 0.000000000000000 4.957089450000000 c 4.957089450000000 4.957089450000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.76606079409249 0.23393920590751 0.76606079409249 35.453 2 Cl 0.76606079409249 0.76606079409249 0.23393920590751 35.453 3 Cl 0.23393920590751 0.23393920590751 0.76606079409249 35.453 4 Cl 0.23393920590751 0.76606079409249 0.23393920590751 35.453 5 Cl 0.76606079409249 0.23393920590751 0.23393920590751 35.453 6 Cl 0.23393920590751 0.76606079409249 0.76606079409249 35.453 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.914178900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.914178900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.914178900000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.26606079409249 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.76606079409249 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.73393920590751 35.453 > 3 4 Cl 0.50000000000000 0.73393920590751 0.00000000000000 35.453 > 4 5 Cl 0.23393920590751 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.76606079409249 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.76606079409249 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.26606079409249 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.23393920590751 35.453 > 3 10 Cl 0.50000000000000 0.23393920590751 0.50000000000000 35.453 > 4 11 Cl 0.23393920590751 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.76606079409249 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.26606079409249 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.26606079409249 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.23393920590751 35.453 > 3 16 Cl 0.00000000000000 0.73393920590751 0.50000000000000 35.453 > 4 17 Cl 0.73393920590751 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.26606079409249 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.76606079409249 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.76606079409249 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.73393920590751 35.453 > 3 22 Cl 0.00000000000000 0.23393920590751 0.00000000000000 35.453 > 4 23 Cl 0.73393920590751 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.26606079409249 0.50000000000000 0.00000000000000 35.453 > 6 25 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 0.0000000 0.0000000 0.0000000 3.3277839 -------------------------- Born effective charges -------------------------- 1 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 2 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 3 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 4 Cl -0.3026783 0.0000000 0.0000000 0.0000000 -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 5 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 6 Cl -1.2773313 0.0000000 0.0000000 0.0000000 -0.3026783 0.0000000 0.0000000 0.0000000 -0.3026783 7 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 8 Rb 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 0.0000000 0.0000000 0.0000000 1.2656728 9 Pt 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 0.0000000 0.0000000 0.0000000 1.2340302 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (zzz) 0.00000012 (zzz) 0.00000012 (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 ... [ 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: 0.66, 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 3.39e-05 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 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 9.400 ( 0.000 0.000 0.000) 0.000 9.400 ( 0.000 0.000 0.000) 0.000 9.931 ( 0.000 0.000 0.000) 0.000 9.931 ( 0.000 0.000 0.000) 0.000 9.931 ( 0.000 0.000 0.000) 0.000 10.155 ( 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 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -9.499 9.499 9.499) 16.454 0.330 ( -9.499 9.499 9.499) 16.454 0.439 ( -12.787 12.787 12.787) 22.147 1.462 ( -0.786 0.786 0.786) 1.361 1.462 ( -0.786 0.786 0.786) 1.361 1.481 ( -1.969 1.969 1.969) 3.411 1.710 ( -0.401 0.401 0.401) 0.694 1.710 ( -0.401 0.401 0.401) 0.694 1.729 ( -1.292 1.292 1.292) 2.238 1.890 ( -1.695 1.695 1.695) 2.936 1.890 ( -1.695 1.695 1.695) 2.936 2.449 ( 1.351 -1.351 -1.351) 2.340 4.201 ( 0.656 -0.656 -0.656) 1.136 4.220 ( -0.458 0.458 0.458) 0.794 4.220 ( -0.458 0.458 0.458) 0.794 4.629 ( 0.496 -0.496 -0.496) 0.859 4.629 ( 0.496 -0.496 -0.496) 0.859 4.630 ( 0.442 -0.442 -0.442) 0.766 5.254 ( 0.271 -0.271 -0.271) 0.469 5.254 ( 0.271 -0.271 -0.271) 0.469 5.274 ( -0.370 0.370 0.370) 0.641 9.395 ( 0.285 -0.285 -0.285) 0.494 9.395 ( 0.285 -0.285 -0.285) 0.494 9.923 ( 0.484 -0.484 -0.484) 0.839 9.923 ( 0.484 -0.484 -0.484) 0.839 10.145 ( 0.532 -0.532 -0.532) 0.921 10.183 ( 0.708 -0.708 -0.708) 1.227 ======================= 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 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -8.119 8.119 8.119) 14.062 0.629 ( -8.119 8.119 8.119) 14.062 0.851 ( -11.588 11.588 11.588) 20.071 1.480 ( -0.040 0.040 0.040) 0.069 1.480 ( -0.040 0.040 0.040) 0.069 1.567 ( -2.945 2.945 2.945) 5.101 1.748 ( -1.945 1.945 1.945) 3.368 1.748 ( -1.945 1.945 1.945) 3.368 1.789 ( -2.160 2.160 2.160) 3.742 1.958 ( -2.111 2.111 2.111) 3.657 1.958 ( -2.111 2.111 2.111) 3.657 2.379 ( 2.827 -2.827 -2.827) 4.897 4.171 ( 1.047 -1.047 -1.047) 1.814 4.243 ( -0.853 0.853 0.853) 1.477 4.243 ( -0.853 0.853 0.853) 1.477 4.605 ( 0.958 -0.958 -0.958) 1.659 4.605 ( 0.958 -0.958 -0.958) 1.659 4.610 ( 0.679 -0.679 -0.679) 1.177 5.242 ( 0.392 -0.392 -0.392) 0.679 5.242 ( 0.392 -0.392 -0.392) 0.679 5.290 ( -0.569 0.569 0.569) 0.986 9.382 ( 0.440 -0.440 -0.440) 0.762 9.382 ( 0.440 -0.440 -0.440) 0.762 9.901 ( 0.746 -0.746 -0.746) 1.292 9.901 ( 0.746 -0.746 -0.746) 1.292 10.121 ( 0.850 -0.850 -0.850) 1.472 10.152 ( 1.066 -1.066 -1.066) 1.846 ======================= 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 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -5.884 5.884 5.884) 10.191 0.867 ( -5.884 5.884 5.884) 10.191 1.205 ( -9.198 9.198 9.198) 15.931 1.462 ( 0.981 -0.981 -0.981) 1.698 1.462 ( 0.981 -0.981 -0.981) 1.698 1.663 ( -2.540 2.540 2.540) 4.399 1.831 ( -2.661 2.661 2.661) 4.609 1.831 ( -2.661 2.661 2.661) 4.609 1.868 ( -2.499 2.499 2.499) 4.328 2.019 ( -1.388 1.388 1.388) 2.404 2.019 ( -1.388 1.388 1.388) 2.404 2.259 ( 4.221 -4.221 -4.221) 7.311 4.136 ( 0.969 -0.969 -0.969) 1.678 4.275 ( -1.023 1.023 1.023) 1.772 4.275 ( -1.023 1.023 1.023) 1.772 4.568 ( 1.166 -1.166 -1.166) 2.019 4.568 ( 1.166 -1.166 -1.166) 2.019 4.588 ( 0.602 -0.602 -0.602) 1.043 5.230 ( 0.319 -0.319 -0.319) 0.553 5.230 ( 0.319 -0.319 -0.319) 0.553 5.309 ( -0.505 0.505 0.505) 0.874 9.367 ( 0.390 -0.390 -0.390) 0.675 9.367 ( 0.390 -0.390 -0.390) 0.675 9.876 ( 0.660 -0.660 -0.660) 1.144 9.876 ( 0.660 -0.660 -0.660) 1.144 10.092 ( 0.800 -0.800 -0.800) 1.386 10.117 ( 0.900 -0.900 -0.900) 1.559 ======================= 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 3.39e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -2.384 2.384 2.384) 4.129 1.010 ( -2.384 2.384 2.384) 4.129 1.428 ( 0.748 -0.748 -0.748) 1.295 1.428 ( 0.748 -0.748 -0.748) 1.295 1.439 ( -4.038 4.038 4.038) 6.994 1.725 ( -0.994 0.994 0.994) 1.722 1.904 ( -1.316 1.316 1.316) 2.280 1.904 ( -1.316 1.316 1.316) 2.280 1.960 ( -3.104 3.104 3.104) 5.377 2.048 ( -0.331 0.331 0.331) 0.574 2.048 ( -0.331 0.331 0.331) 0.574 2.106 ( 4.473 -4.473 -4.473) 7.748 4.112 ( 0.396 -0.396 -0.396) 0.686 4.304 ( -0.552 0.552 0.552) 0.956 4.304 ( -0.552 0.552 0.552) 0.956 4.535 ( 0.622 -0.622 -0.622) 1.078 4.535 ( 0.622 -0.622 -0.622) 1.078 4.573 ( 0.240 -0.240 -0.240) 0.415 5.222 ( 0.119 -0.119 -0.119) 0.206 5.222 ( 0.119 -0.119 -0.119) 0.206 5.321 ( -0.201 0.201 0.201) 0.348 9.358 ( 0.155 -0.155 -0.155) 0.268 9.358 ( 0.155 -0.155 -0.155) 0.268 9.860 ( 0.262 -0.262 -0.262) 0.454 9.860 ( 0.262 -0.262 -0.262) 0.454 10.072 ( 0.334 -0.334 -0.334) 0.578 10.096 ( 0.342 -0.342 -0.342) 0.592 ======================= 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 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 -0.000 15.027) 15.027 0.344 ( 0.000 -0.000 15.027) 15.027 0.555 ( 0.000 -0.000 23.859) 23.859 1.453 ( 0.000 -0.000 0.553) 0.553 1.484 ( 0.000 -0.000 2.654) 2.654 1.484 ( 0.000 -0.000 2.654) 2.654 1.699 ( -0.000 0.000 -0.720) 0.720 1.724 ( 0.000 -0.000 1.765) 1.765 1.724 ( 0.000 -0.000 1.765) 1.765 1.887 ( 0.000 -0.000 2.531) 2.531 1.887 ( 0.000 -0.000 2.531) 2.531 2.471 ( -0.000 0.000 -0.087) 0.087 4.213 ( 0.000 -0.000 0.069) 0.069 4.213 ( 0.000 -0.000 0.069) 0.069 4.217 ( 0.000 -0.000 0.384) 0.384 4.615 ( -0.000 0.000 -1.968) 1.968 4.615 ( -0.000 0.000 -1.968) 1.968 4.647 ( 0.000 -0.000 0.830) 0.830 5.255 ( -0.000 0.000 -0.300) 0.300 5.255 ( -0.000 0.000 -0.300) 0.300 5.272 ( 0.000 -0.000 0.371) 0.371 9.398 ( -0.000 0.000 -0.104) 0.104 9.400 ( 0.000 -0.000 0.067) 0.067 9.921 ( -0.000 0.000 -0.824) 0.824 9.921 ( -0.000 0.000 -0.824) 0.824 10.140 ( -0.000 0.000 -1.488) 1.488 10.168 ( -0.000 0.000 -2.140) 2.140 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -5.142 5.142 12.239) 14.237 0.593 ( -6.357 6.357 12.298) 15.234 0.856 ( -3.974 3.974 20.075) 20.847 1.459 ( -0.092 0.092 -0.110) 0.170 1.513 ( 0.103 -0.103 1.861) 1.867 1.540 ( -2.291 2.291 2.338) 3.995 1.697 ( -1.222 1.222 -0.865) 1.933 1.764 ( -1.040 1.040 3.465) 3.764 1.774 ( -1.657 1.657 2.933) 3.754 1.933 ( -0.932 0.932 3.188) 3.450 1.953 ( -2.198 2.198 3.344) 4.566 2.430 ( 3.053 -3.053 -0.522) 4.349 4.190 ( 1.271 -1.271 -0.244) 1.814 4.222 ( -0.671 0.671 0.185) 0.967 4.242 ( -0.942 0.942 1.013) 1.674 4.586 ( 0.191 -0.191 -2.716) 2.729 4.591 ( -0.114 0.114 -2.614) 2.619 4.646 ( 1.073 -1.073 1.042) 1.841 5.246 ( 0.392 -0.392 -0.324) 0.641 5.248 ( 0.282 -0.282 -0.406) 0.569 5.283 ( -0.489 0.489 0.376) 0.787 9.388 ( 0.668 -0.668 0.094) 0.949 9.396 ( 0.451 -0.451 0.086) 0.643 9.904 ( 0.522 -0.522 -1.102) 1.326 9.906 ( 0.427 -0.427 -1.046) 1.208 10.114 ( 0.064 -0.064 -2.791) 2.792 10.144 ( 0.159 -0.159 -1.934) 1.947 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -5.197 5.197 9.120) 11.713 0.855 ( -5.102 5.102 10.375) 12.638 1.160 ( -5.564 5.564 14.148) 16.189 1.449 ( 0.295 -0.295 -1.153) 1.226 1.504 ( 1.653 -1.653 0.242) 2.350 1.625 ( -3.043 3.043 1.488) 4.553 1.748 ( -3.800 3.800 -0.607) 5.408 1.845 ( -1.919 1.919 4.503) 5.257 1.850 ( -1.907 1.907 3.087) 4.099 1.987 ( -0.813 0.813 2.427) 2.685 2.035 ( -1.503 1.503 3.249) 3.882 2.329 ( 4.878 -4.878 -1.505) 7.061 4.157 ( 1.396 -1.396 -0.161) 1.981 4.246 ( -1.210 1.210 0.360) 1.748 4.277 ( -0.916 0.916 1.300) 1.835 4.549 ( 0.231 -0.231 -2.937) 2.955 4.564 ( -0.192 0.192 -2.657) 2.671 4.623 ( 1.876 -1.876 0.913) 2.806 5.234 ( 0.385 -0.385 -0.071) 0.548 5.236 ( 0.364 -0.364 -0.419) 0.664 5.299 ( -0.643 0.643 0.140) 0.920 9.375 ( 0.703 -0.703 0.432) 1.085 9.384 ( 0.705 -0.705 0.084) 1.000 9.878 ( 0.530 -0.530 -1.154) 1.376 9.882 ( 0.561 -0.561 -0.975) 1.257 10.080 ( -0.102 0.102 -3.179) 3.183 10.118 ( 0.455 -0.455 -1.354) 1.499 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -2.920 2.920 5.919) 7.217 1.038 ( -1.549 1.549 8.271) 8.556 1.382 ( -2.810 2.810 3.966) 5.615 1.427 ( 0.402 -0.402 -0.974) 1.128 1.475 ( 0.368 -0.368 2.533) 2.586 1.694 ( -2.227 2.227 -0.168) 3.154 1.828 ( -3.750 3.750 -1.550) 5.526 1.929 ( -1.763 1.763 3.308) 4.142 1.929 ( -1.452 1.452 3.496) 4.055 2.021 ( -0.865 0.865 0.903) 1.521 2.081 ( 0.272 -0.272 2.040) 2.076 2.186 ( 5.895 -5.895 -1.711) 8.511 4.130 ( 1.081 -1.081 0.473) 1.600 4.281 ( -1.345 1.345 0.480) 1.961 4.304 ( -0.402 0.402 0.294) 0.641 4.519 ( -0.258 0.258 -1.799) 1.835 4.542 ( -0.233 0.233 -1.941) 1.968 4.588 ( 1.811 -1.811 0.441) 2.599 5.224 ( 0.224 -0.224 -0.363) 0.482 5.228 ( 0.301 -0.301 0.375) 0.568 5.312 ( -0.548 0.548 -0.269) 0.820 9.368 ( 0.557 -0.557 0.948) 1.233 9.369 ( 0.641 -0.641 0.058) 0.909 9.858 ( 0.173 -0.173 -0.844) 0.879 9.862 ( 0.332 -0.332 -0.639) 0.793 10.053 ( -0.532 0.532 -2.706) 2.809 10.097 ( 0.310 -0.310 -0.677) 0.807 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 1.506 -1.506 1.709) 2.730 1.087 ( 3.707 -3.707 3.868) 6.516 1.389 ( -0.442 0.442 -1.792) 1.898 1.427 ( -0.714 0.714 1.067) 1.469 1.507 ( 2.264 -2.264 0.615) 3.261 1.715 ( -0.564 0.564 -1.887) 2.048 1.868 ( -2.159 2.159 -2.777) 4.127 1.929 ( 2.525 -2.525 0.187) 3.576 2.034 ( 4.066 -4.066 0.088) 5.751 2.046 ( -2.945 2.945 1.747) 4.517 2.061 ( -0.971 0.971 1.631) 2.132 2.079 ( 1.527 -1.527 1.586) 2.680 4.122 ( 0.447 -0.447 1.294) 1.440 4.295 ( 0.330 -0.330 -1.785) 1.845 4.309 ( -0.500 0.500 0.347) 0.788 4.528 ( -1.074 1.074 0.441) 1.582 4.531 ( 0.030 -0.030 -0.291) 0.294 4.563 ( 0.134 -0.134 -0.477) 0.514 5.219 ( -0.053 0.053 -0.256) 0.267 5.229 ( 0.193 -0.193 0.766) 0.813 5.316 ( -0.245 0.245 -0.665) 0.750 9.358 ( 0.282 -0.282 0.019) 0.399 9.371 ( 0.363 -0.363 1.390) 1.482 9.854 ( -0.342 0.342 -0.273) 0.555 9.855 ( -0.153 0.153 -0.191) 0.289 10.046 ( -1.156 1.156 -1.803) 2.433 10.091 ( -0.173 0.173 -0.041) 0.249 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 7.560 -7.560 -1.048) 10.743 0.971 ( 5.730 -5.730 -1.332) 8.212 1.319 ( 6.986 -6.986 -4.647) 10.918 1.438 ( 0.031 -0.031 -0.467) 0.469 1.475 ( -1.144 1.144 2.697) 3.145 1.679 ( 1.291 -1.291 -2.786) 3.331 1.845 ( 3.417 -3.417 -2.329) 5.364 1.866 ( 0.108 -0.108 -1.909) 1.915 1.920 ( 4.316 -4.316 -0.948) 6.176 2.017 ( 2.396 -2.396 -1.178) 3.588 2.077 ( 1.263 -1.263 1.311) 2.215 2.206 ( -4.945 4.945 3.678) 7.902 4.137 ( -0.224 0.224 1.775) 1.803 4.260 ( 0.404 -0.404 -2.525) 2.588 4.305 ( 1.002 -1.002 0.121) 1.422 4.540 ( -0.758 0.758 0.327) 1.121 4.566 ( -1.244 1.244 1.313) 2.195 4.571 ( -1.110 1.110 -0.396) 1.619 5.221 ( -0.353 0.353 -0.113) 0.511 5.236 ( 0.054 -0.054 0.917) 0.921 5.309 ( 0.118 -0.118 -0.839) 0.855 9.358 ( -0.207 0.207 -0.012) 0.294 9.382 ( 0.181 -0.181 1.467) 1.489 9.865 ( -0.660 0.660 0.152) 0.946 9.867 ( -0.766 0.766 0.250) 1.112 10.064 ( -1.669 1.669 -0.871) 2.515 10.104 ( -0.743 0.743 0.314) 1.097 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 9.652 -9.652 -3.212) 14.023 0.786 ( 8.791 -8.791 -1.965) 12.587 1.043 ( 12.010 -12.010 -4.179) 17.491 1.449 ( -0.836 0.836 -0.623) 1.336 1.520 ( 0.176 -0.176 2.568) 2.580 1.603 ( 2.620 -2.620 -2.428) 4.429 1.745 ( 2.489 -2.489 -2.482) 4.307 1.816 ( 3.214 -3.214 -0.257) 4.552 1.826 ( 2.744 -2.744 -1.172) 4.054 1.949 ( 1.753 -1.753 -2.165) 3.292 2.034 ( 3.223 -3.223 0.453) 4.581 2.340 ( -3.814 3.814 2.269) 5.851 4.167 ( -0.631 0.631 1.595) 1.828 4.228 ( 0.154 -0.154 -1.974) 1.986 4.275 ( 1.563 -1.563 0.038) 2.211 4.568 ( -1.462 1.462 0.024) 2.068 4.597 ( -1.184 1.184 0.094) 1.677 4.605 ( -0.946 0.946 0.915) 1.620 5.231 ( -0.558 0.558 0.003) 0.789 5.246 ( -0.089 0.089 0.700) 0.712 5.294 ( 0.382 -0.382 -0.631) 0.830 9.367 ( -0.588 0.588 -0.019) 0.832 9.394 ( 0.053 -0.053 1.018) 1.021 9.886 ( -0.951 0.951 0.226) 1.363 9.890 ( -0.924 0.924 0.391) 1.364 10.097 ( -1.694 1.694 -0.168) 2.401 10.129 ( -1.197 1.197 0.216) 1.707 ======================= 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 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 10.811 -10.811 0.000) 15.289 0.547 ( 11.064 -11.064 0.000) 15.647 0.714 ( 14.665 -14.665 0.000) 20.740 1.456 ( -0.151 0.151 0.000) 0.213 1.508 ( 2.075 -2.075 0.000) 2.934 1.523 ( 2.812 -2.812 0.000) 3.976 1.701 ( 0.254 -0.254 0.000) 0.359 1.753 ( 2.177 -2.177 0.000) 3.078 1.756 ( 2.547 -2.547 0.000) 3.601 1.899 ( 1.389 -1.389 0.000) 1.964 1.956 ( 3.646 -3.646 0.000) 5.156 2.422 ( -2.330 2.330 0.000) 3.295 4.194 ( -0.692 0.692 0.000) 0.979 4.213 ( 0.022 -0.022 0.000) 0.031 4.243 ( 1.285 -1.285 0.000) 1.818 4.601 ( -1.431 1.431 0.000) 2.023 4.620 ( -0.807 0.807 0.000) 1.141 4.627 ( -0.550 0.550 0.000) 0.778 5.244 ( -0.561 0.561 0.000) 0.793 5.254 ( -0.173 0.173 0.000) 0.244 5.280 ( 0.466 -0.466 0.000) 0.659 9.381 ( -0.680 0.680 0.000) 0.961 9.399 ( -0.004 0.004 0.000) 0.006 9.909 ( -0.893 0.893 0.000) 1.263 9.912 ( -0.779 0.779 0.000) 1.101 10.129 ( -1.144 1.144 0.000) 1.618 10.160 ( -1.348 1.348 0.000) 1.906 ======================= 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 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -0.000 13.631) 13.631 0.667 ( 0.000 -0.000 13.631) 13.631 1.050 ( 0.000 -0.000 19.943) 19.943 1.469 ( 0.000 -0.000 0.837) 0.837 1.520 ( -0.000 0.000 -0.101) 0.101 1.520 ( -0.000 0.000 -0.101) 0.101 1.675 ( -0.000 0.000 -1.323) 1.323 1.792 ( 0.000 -0.000 3.991) 3.991 1.792 ( 0.000 -0.000 3.991) 3.991 1.975 ( 0.000 -0.000 5.288) 5.288 1.975 ( 0.000 -0.000 5.288) 5.288 2.463 ( -0.000 0.000 -0.664) 0.664 4.217 ( 0.000 -0.000 0.396) 0.396 4.217 ( 0.000 -0.000 0.396) 0.396 4.228 ( 0.000 -0.000 0.586) 0.586 4.554 ( -0.000 0.000 -3.344) 3.344 4.554 ( -0.000 0.000 -3.344) 3.344 4.672 ( 0.000 -0.000 1.306) 1.306 5.246 ( -0.000 0.000 -0.549) 0.549 5.246 ( -0.000 0.000 -0.549) 0.549 5.282 ( 0.000 -0.000 0.450) 0.450 9.402 ( 0.000 -0.000 0.655) 0.655 9.402 ( 0.000 -0.000 0.103) 0.103 9.897 ( -0.000 0.000 -1.260) 1.260 9.897 ( -0.000 0.000 -1.260) 1.260 10.066 ( -0.000 0.000 -4.879) 4.879 10.129 ( -0.000 0.000 -1.362) 1.362 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -2.497 2.497 11.645) 12.169 0.867 ( -4.237 4.237 11.801) 13.235 1.267 ( -0.915 0.915 15.931) 15.983 1.454 ( 1.028 -1.028 -0.531) 1.548 1.519 ( -0.292 0.292 -1.351) 1.412 1.558 ( -3.153 3.153 -0.639) 4.504 1.668 ( -1.409 1.409 -1.657) 2.591 1.852 ( -1.165 1.165 3.481) 3.851 1.852 ( -1.332 1.332 3.926) 4.354 2.034 ( 0.493 -0.493 5.435) 5.480 2.052 ( -0.951 0.951 5.286) 5.454 2.415 ( 3.314 -3.314 -0.963) 4.785 4.193 ( 1.583 -1.583 0.516) 2.298 4.231 ( -0.656 0.656 0.689) 1.156 4.263 ( -1.347 1.347 0.788) 2.062 4.514 ( -0.006 0.006 -3.520) 3.520 4.520 ( -0.429 0.429 -3.548) 3.600 4.673 ( 1.271 -1.271 1.220) 2.173 5.237 ( 0.220 -0.220 -0.573) 0.652 5.239 ( 0.061 -0.061 -0.297) 0.310 5.289 ( -0.269 0.269 0.170) 0.417 9.398 ( 0.460 -0.460 0.098) 0.657 9.404 ( 0.755 -0.755 1.387) 1.750 9.876 ( 0.512 -0.512 -1.319) 1.505 9.880 ( 0.286 -0.286 -1.185) 1.252 10.018 ( -0.885 0.885 -5.213) 5.362 10.112 ( 0.228 -0.228 -1.174) 1.217 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -2.245 2.245 8.645) 9.209 1.086 ( -3.720 3.720 10.054) 11.347 1.424 ( 0.549 -0.549 7.965) 8.003 1.425 ( 0.524 -0.524 -1.212) 1.421 1.495 ( 0.067 -0.067 -0.506) 0.514 1.621 ( -3.234 3.234 -1.509) 4.816 1.712 ( -4.021 4.021 -2.176) 6.089 1.913 ( -1.437 1.437 2.310) 3.077 1.936 ( -2.311 2.311 3.438) 4.743 2.061 ( 1.783 -1.783 3.669) 4.452 2.115 ( 0.093 -0.093 3.733) 3.735 2.304 ( 5.320 -5.320 -0.846) 7.571 4.167 ( 1.405 -1.405 1.160) 2.301 4.261 ( -1.106 1.106 0.909) 1.809 4.293 ( -0.650 0.650 -0.176) 0.936 4.485 ( -0.644 0.644 -2.432) 2.597 4.497 ( -0.947 0.947 -3.081) 3.360 4.644 ( 2.217 -2.217 0.844) 3.247 5.225 ( 0.262 -0.262 -0.502) 0.624 5.239 ( 0.030 -0.030 0.400) 0.402 5.295 ( -0.412 0.412 -0.420) 0.718 9.385 ( 0.724 -0.724 0.074) 1.027 9.402 ( 0.967 -0.967 1.929) 2.364 9.851 ( 0.276 -0.276 -1.239) 1.299 9.861 ( 0.289 -0.289 -0.853) 0.946 9.990 ( -1.397 1.397 -4.284) 4.717 10.095 ( 0.225 -0.225 -0.772) 0.835 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.635 -0.635 4.385) 4.476 1.228 ( 1.413 -1.413 8.456) 8.689 1.387 ( 2.286 -2.286 -1.047) 3.398 1.418 ( -0.826 0.826 0.115) 1.174 1.534 ( -0.327 0.327 -0.432) 0.632 1.660 ( -2.026 2.026 -2.319) 3.686 1.776 ( -3.408 3.408 -1.860) 5.165 1.984 ( -3.281 3.281 1.854) 4.997 2.006 ( 1.554 -1.554 2.694) 3.477 2.048 ( -0.378 0.378 1.059) 1.186 2.122 ( 2.345 -2.345 1.801) 3.774 2.174 ( 5.325 -5.325 -0.081) 7.532 4.158 ( 1.014 -1.014 2.046) 2.498 4.280 ( 0.386 -0.386 -2.280) 2.344 4.296 ( -1.055 1.055 0.732) 1.661 4.496 ( -1.513 1.513 -1.870) 2.841 4.497 ( -1.679 1.679 -0.245) 2.387 4.598 ( 2.334 -2.334 0.398) 3.324 5.215 ( 0.102 -0.102 -0.356) 0.383 5.245 ( 0.176 -0.176 1.027) 1.057 5.298 ( -0.474 0.474 -0.971) 1.179 9.370 ( 0.669 -0.669 0.038) 0.947 9.404 ( 0.847 -0.847 1.855) 2.208 9.840 ( -0.329 0.329 -0.715) 0.853 9.850 ( 0.001 -0.001 -0.413) 0.413 9.986 ( -1.764 1.764 -2.777) 3.733 10.087 ( -0.061 0.061 -0.281) 0.294 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 4.294 -4.294 0.602) 6.102 1.160 ( 8.383 -8.383 1.962) 12.016 1.382 ( 0.256 -0.256 1.804) 1.840 1.461 ( 3.565 -3.565 -3.951) 6.405 1.465 ( -2.004 2.004 1.627) 3.268 1.660 ( -0.278 0.278 -2.125) 2.162 1.822 ( -2.060 2.060 -0.970) 3.070 1.929 ( 4.835 -4.835 0.000) 6.837 2.021 ( 4.630 -4.630 -0.246) 6.552 2.082 ( 2.836 -2.836 0.580) 4.052 2.094 ( -0.929 0.929 0.884) 1.584 2.122 ( -4.110 4.110 1.462) 5.994 4.166 ( 0.625 -0.625 2.383) 2.542 4.239 ( 0.414 -0.414 -2.770) 2.831 4.317 ( -0.185 0.185 0.239) 0.355 4.522 ( -1.795 1.795 -0.372) 2.566 4.541 ( -1.852 1.852 0.469) 2.661 4.557 ( 1.236 -1.236 -0.063) 1.749 5.213 ( -0.175 0.175 -0.159) 0.294 5.251 ( 0.301 -0.301 0.951) 1.042 5.296 ( -0.352 0.352 -0.902) 1.030 9.359 ( 0.307 -0.307 0.008) 0.435 9.405 ( 0.548 -0.548 1.115) 1.358 9.849 ( -0.811 0.811 -0.115) 1.153 9.852 ( -0.436 0.436 -0.074) 0.621 10.007 ( -2.098 2.098 -1.210) 3.204 10.092 ( -0.485 0.485 0.035) 0.687 ======================= 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 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 6.913 -6.913 0.000) 9.777 0.958 ( 9.922 -9.922 0.000) 14.032 1.262 ( 9.177 -9.177 0.000) 12.978 1.428 ( -0.827 0.827 0.000) 1.169 1.520 ( -1.613 1.613 0.000) 2.281 1.632 ( 1.452 -1.452 0.000) 2.054 1.817 ( 4.694 -4.694 0.000) 6.638 1.843 ( -0.175 0.175 0.000) 0.248 1.909 ( 4.704 -4.704 0.000) 6.652 2.002 ( 3.634 -3.634 0.000) 5.139 2.093 ( 1.466 -1.466 0.000) 2.073 2.250 ( -5.229 5.229 0.000) 7.395 4.174 ( 0.113 -0.113 0.000) 0.160 4.215 ( 0.068 -0.068 0.000) 0.096 4.307 ( 1.083 -1.083 0.000) 1.532 4.546 ( -0.385 0.385 0.000) 0.545 4.563 ( -1.748 1.748 0.000) 2.472 4.582 ( -1.470 1.470 0.000) 2.079 5.219 ( -0.435 0.435 0.000) 0.615 5.251 ( 0.151 -0.151 0.000) 0.214 5.295 ( 0.018 -0.018 0.000) 0.025 9.357 ( -0.194 0.194 0.000) 0.274 9.403 ( 0.232 -0.232 0.000) 0.327 9.866 ( -0.810 0.810 0.000) 1.146 9.870 ( -1.006 1.006 0.000) 1.423 10.050 ( -2.180 2.180 0.000) 3.083 10.108 ( -0.854 0.854 0.000) 1.208 ======================= 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 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.000 -0.000 11.490) 11.490 0.950 ( 0.000 -0.000 11.490) 11.490 1.433 ( 0.000 -0.000 13.784) 13.784 1.478 ( -0.000 0.000 -3.435) 3.435 1.478 ( -0.000 0.000 -3.435) 3.435 1.487 ( 0.000 -0.000 0.727) 0.727 1.643 ( -0.000 0.000 -1.398) 1.398 1.877 ( 0.000 -0.000 3.155) 3.155 1.877 ( 0.000 -0.000 3.155) 3.155 2.107 ( 0.000 -0.000 5.812) 5.812 2.107 ( 0.000 -0.000 5.812) 5.812 2.439 ( -0.000 0.000 -1.436) 1.436 4.234 ( 0.000 -0.000 1.079) 1.079 4.234 ( 0.000 -0.000 1.079) 1.079 4.241 ( 0.000 -0.000 0.513) 0.513 4.473 ( -0.000 0.000 -3.734) 3.734 4.473 ( -0.000 0.000 -3.734) 3.734 4.701 ( 0.000 -0.000 1.181) 1.181 5.233 ( -0.000 0.000 -0.562) 0.562 5.233 ( -0.000 0.000 -0.562) 0.562 5.290 ( 0.000 -0.000 0.262) 0.262 9.405 ( 0.000 -0.000 0.090) 0.090 9.433 ( 0.000 -0.000 2.127) 2.127 9.869 ( -0.000 0.000 -1.104) 1.104 9.869 ( -0.000 0.000 -1.104) 1.104 9.941 ( -0.000 0.000 -5.866) 5.866 10.102 ( -0.000 0.000 -1.017) 1.017 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.973 0.973 9.460) 9.559 1.112 ( -3.347 3.347 9.920) 10.991 1.418 ( 0.724 -0.724 -3.136) 3.299 1.449 ( -1.397 1.397 -4.110) 4.560 1.533 ( -2.809 2.809 -0.956) 4.086 1.551 ( 1.808 -1.808 7.778) 8.187 1.636 ( -1.317 1.317 -0.468) 1.920 1.914 ( -0.618 0.618 1.959) 2.145 1.924 ( -1.465 1.465 2.276) 3.078 2.148 ( 1.538 -1.538 4.120) 4.659 2.165 ( 0.158 -0.158 4.147) 4.153 2.388 ( 2.987 -2.987 -1.262) 4.408 4.215 ( 1.427 -1.427 1.423) 2.469 4.254 ( -0.568 0.568 1.292) 1.522 4.273 ( -0.887 0.887 -0.035) 1.255 4.439 ( -0.663 0.663 -2.844) 2.994 4.441 ( -0.742 0.742 -3.205) 3.372 4.696 ( 1.452 -1.452 0.810) 2.207 5.225 ( 0.192 -0.192 -0.433) 0.511 5.233 ( -0.491 0.491 -0.198) 0.721 5.290 ( 0.118 -0.118 -0.009) 0.167 9.400 ( 0.467 -0.467 0.064) 0.663 9.449 ( 0.854 -0.854 2.404) 2.690 9.844 ( 0.597 -0.597 -1.675) 1.876 9.857 ( 0.162 -0.162 -0.771) 0.804 9.905 ( -1.710 1.710 -4.051) 4.718 10.091 ( 0.115 -0.115 -0.681) 0.700 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.403 -0.403 5.073) 5.105 1.295 ( -3.094 3.094 8.237) 9.327 1.388 ( -1.017 1.017 -1.873) 2.361 1.438 ( -1.152 1.152 -3.484) 3.846 1.515 ( 3.667 -3.667 -0.665) 5.228 1.584 ( -2.692 2.692 -1.225) 4.000 1.698 ( -2.681 2.681 0.944) 3.907 1.949 ( -1.308 1.308 0.855) 2.038 1.991 ( -2.569 2.569 1.281) 3.852 2.125 ( 3.361 -3.361 1.628) 5.024 2.184 ( 1.233 -1.233 1.932) 2.603 2.288 ( 4.845 -4.845 -0.577) 6.877 4.208 ( 1.065 -1.065 2.321) 2.767 4.264 ( 0.500 -0.500 -2.196) 2.307 4.283 ( -0.832 0.832 0.825) 1.437 4.439 ( -1.597 1.597 -1.706) 2.831 4.450 ( -1.948 1.948 -0.660) 2.833 4.658 ( 2.417 -2.417 0.338) 3.435 5.216 ( 0.224 -0.224 -0.232) 0.392 5.249 ( -0.767 0.767 0.442) 1.171 5.284 ( 0.247 -0.247 -0.484) 0.597 9.387 ( 0.737 -0.737 0.030) 1.043 9.447 ( 1.246 -1.246 1.504) 2.317 9.824 ( -0.249 0.249 -0.986) 1.047 9.847 ( 0.111 -0.111 -0.335) 0.370 9.915 ( -1.996 1.996 -1.908) 3.407 10.083 ( 0.029 -0.029 -0.270) 0.273 ======================= 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 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 2.715 -2.715 0.000) 3.839 1.359 ( 7.573 -7.573 0.000) 10.709 1.391 ( -0.853 0.853 0.000) 1.206 1.423 ( -2.301 2.301 0.000) 3.255 1.466 ( -0.923 0.923 0.000) 1.305 1.626 ( -1.694 1.694 0.000) 2.396 1.763 ( -2.702 2.702 0.000) 3.822 2.005 ( -3.357 3.357 0.000) 4.748 2.041 ( 4.692 -4.692 0.000) 6.635 2.058 ( -2.504 2.504 0.000) 3.541 2.153 ( 2.484 -2.484 0.000) 3.513 2.166 ( 5.389 -5.389 0.000) 7.621 4.212 ( 1.334 -1.334 0.000) 1.886 4.222 ( 0.309 -0.309 0.000) 0.437 4.306 ( -0.791 0.791 0.000) 1.119 4.472 ( -2.099 2.099 0.000) 2.968 4.497 ( -2.230 2.230 0.000) 3.154 4.603 ( 2.476 -2.476 0.000) 3.502 5.211 ( 0.065 -0.065 0.000) 0.092 5.268 ( 0.541 -0.541 0.000) 0.765 5.275 ( -0.880 0.880 0.000) 1.244 9.370 ( 0.680 -0.680 0.000) 0.962 9.429 ( 1.021 -1.021 0.000) 1.444 9.831 ( -0.686 0.686 0.000) 0.971 9.845 ( -0.130 0.130 0.000) 0.183 9.951 ( -2.167 2.167 0.000) 3.065 10.084 ( -0.215 0.215 0.000) 0.304 ======================= 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 3.39e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 -0.000 8.153) 8.153 1.175 ( 0.000 -0.000 8.153) 8.153 1.374 ( -0.000 0.000 -5.442) 5.442 1.374 ( -0.000 0.000 -5.442) 5.442 1.499 ( 0.000 -0.000 0.285) 0.285 1.619 ( -0.000 0.000 -0.616) 0.616 1.650 ( 0.000 -0.000 5.182) 5.182 1.926 ( 0.000 -0.000 1.132) 1.132 1.926 ( 0.000 -0.000 1.132) 1.132 2.205 ( 0.000 -0.000 2.444) 2.444 2.205 ( 0.000 -0.000 2.444) 2.444 2.408 ( -0.000 0.000 -0.976) 0.976 4.249 ( 0.000 -0.000 0.202) 0.202 4.263 ( 0.000 -0.000 1.201) 1.201 4.263 ( 0.000 -0.000 1.201) 1.201 4.400 ( -0.000 0.000 -2.272) 2.272 4.400 ( -0.000 0.000 -2.272) 2.272 4.721 ( 0.000 -0.000 0.475) 0.475 5.223 ( -0.000 0.000 -0.241) 0.241 5.223 ( -0.000 0.000 -0.241) 0.241 5.293 ( 0.000 -0.000 0.066) 0.066 9.406 ( 0.000 -0.000 0.036) 0.036 9.486 ( 0.000 -0.000 1.932) 1.932 9.828 ( -0.000 0.000 -3.383) 3.383 9.852 ( -0.000 0.000 -0.435) 0.435 9.852 ( -0.000 0.000 -0.435) 0.435 10.086 ( -0.000 0.000 -0.382) 0.382 ======================= 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 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.461 -0.461 0.000) 0.652 1.283 ( -4.117 4.117 0.000) 5.823 1.342 ( -1.004 1.004 0.000) 1.419 1.342 ( -1.006 1.006 0.000) 1.422 1.524 ( -1.925 1.925 0.000) 2.723 1.599 ( 2.166 -2.166 0.000) 3.063 1.674 ( -0.265 0.265 0.000) 0.375 1.936 ( -0.409 0.409 0.000) 0.579 1.950 ( -1.541 1.541 0.000) 2.179 2.197 ( 1.936 -1.936 0.000) 2.738 2.215 ( 0.458 -0.458 0.000) 0.647 2.371 ( 2.767 -2.767 0.000) 3.913 4.244 ( 0.532 -0.532 0.000) 0.753 4.263 ( 0.676 -0.676 0.000) 0.955 4.275 ( -0.407 0.407 0.000) 0.576 4.397 ( -0.993 0.993 0.000) 1.404 4.404 ( -1.501 1.501 0.000) 2.123 4.706 ( 1.527 -1.527 0.000) 2.159 5.219 ( 0.188 -0.188 0.000) 0.266 5.231 ( -0.762 0.762 0.000) 1.078 5.290 ( 0.313 -0.313 0.000) 0.443 9.401 ( 0.470 -0.470 0.000) 0.664 9.484 ( 1.057 -1.057 0.000) 1.494 9.810 ( -0.216 0.216 0.000) 0.306 9.848 ( 0.112 -0.112 0.000) 0.159 9.865 ( -1.350 1.350 0.000) 1.909 10.083 ( 0.061 -0.061 0.000) 0.086 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 7.338 12.167) 14.209 0.780 ( 0.000 8.214 10.376) 13.234 1.098 ( 0.000 4.608 17.044) 17.656 1.448 ( -0.000 -1.046 -0.481) 1.151 1.543 ( 0.000 0.215 0.589) 0.627 1.570 ( 0.000 3.470 0.599) 3.521 1.700 ( 0.000 3.466 -0.658) 3.528 1.823 ( 0.000 2.715 4.023) 4.854 1.824 ( 0.000 2.075 3.220) 3.830 1.970 ( 0.000 -0.125 5.173) 5.175 2.024 ( 0.000 3.627 2.900) 4.643 2.389 ( -0.000 -5.843 -0.969) 5.923 4.186 ( -0.000 -1.151 0.058) 1.153 4.216 ( 0.000 -0.112 0.312) 0.331 4.270 ( 0.000 2.039 1.094) 2.314 4.553 ( -0.000 -0.165 -2.695) 2.701 4.559 ( -0.000 0.410 -3.491) 3.515 4.645 ( -0.000 -2.324 1.110) 2.576 5.234 ( -0.000 -0.779 -0.351) 0.855 5.248 ( -0.000 0.154 -0.343) 0.376 5.288 ( 0.000 0.432 0.222) 0.486 9.379 ( -0.000 -1.497 0.408) 1.552 9.401 ( 0.000 -0.042 0.254) 0.257 9.885 ( -0.000 -0.822 -1.186) 1.443 9.889 ( -0.000 -0.661 -1.188) 1.360 10.074 ( -0.000 0.019 -3.979) 3.979 10.123 ( -0.000 -0.481 -1.380) 1.462 ======================= 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 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.145 6.806 8.649) 11.007 0.993 ( -2.278 6.111 9.979) 11.921 1.320 ( -1.608 3.821 11.016) 11.770 1.431 ( -0.369 -0.617 -0.635) 0.959 1.512 ( 2.503 -1.637 -0.683) 3.068 1.629 ( -2.964 2.792 -0.589) 4.115 1.759 ( -1.867 5.909 -1.693) 6.424 1.878 ( -1.034 0.714 2.771) 3.042 1.915 ( -0.834 4.072 4.508) 6.131 2.032 ( 0.939 0.822 4.700) 4.863 2.079 ( -0.325 1.269 1.571) 2.045 2.285 ( 2.454 -7.551 -1.212) 8.032 4.166 ( 1.894 -0.643 0.544) 2.073 4.235 ( -2.237 0.020 0.579) 2.311 4.302 ( 0.027 1.472 0.585) 1.584 4.520 ( 0.203 0.407 -3.302) 3.333 4.533 ( -0.431 0.803 -2.253) 2.431 4.620 ( 0.821 -3.281 0.856) 3.488 5.223 ( -0.066 -0.657 -0.159) 0.679 5.244 ( 0.661 0.322 -0.069) 0.738 5.296 ( -0.631 0.258 -0.193) 0.709 9.369 ( 0.011 -1.218 0.617) 1.365 9.400 ( 1.073 0.019 0.640) 1.250 9.863 ( 0.174 -0.543 -1.100) 1.239 9.867 ( 0.111 -0.735 -1.004) 1.249 10.033 ( -0.814 -0.086 -3.812) 3.899 10.103 ( 0.165 -0.485 -0.976) 1.103 ======================= 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 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.445 2.716 5.174) 6.019 1.159 ( 1.935 3.221 8.280) 9.093 1.379 ( 0.111 -1.380 -0.507) 1.474 1.443 ( 2.188 -0.169 -0.418) 2.234 1.512 ( -2.051 1.453 3.378) 4.210 1.672 ( -2.900 1.015 -1.842) 3.582 1.803 ( -2.724 2.191 -3.514) 4.957 1.938 ( -1.098 1.653 3.100) 3.681 2.025 ( 0.197 5.160 4.407) 6.789 2.038 ( 1.108 -0.402 -1.144) 1.642 2.108 ( 1.183 0.073 2.754) 2.998 2.155 ( 3.616 -7.129 -0.170) 7.995 4.149 ( 1.890 -0.204 1.263) 2.282 4.272 ( -2.393 0.275 0.572) 2.476 4.307 ( 0.422 0.191 -0.942) 1.050 4.493 ( -1.251 0.224 -2.791) 3.067 4.539 ( 0.178 2.413 -0.187) 2.427 4.578 ( 0.830 -3.395 0.425) 3.521 5.218 ( -0.075 -0.277 -0.046) 0.291 5.240 ( 0.774 0.180 0.409) 0.894 5.302 ( -0.867 0.088 -0.657) 1.091 9.365 ( 0.128 -0.488 0.487) 0.702 9.395 ( 1.553 0.045 1.218) 1.974 9.847 ( -0.145 -0.134 -0.761) 0.787 9.852 ( -0.166 -0.364 -0.555) 0.684 10.009 ( -1.858 -0.062 -2.952) 3.489 10.090 ( -0.002 -0.201 -0.460) 0.502 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 4.628 10.038) 11.054 1.015 ( 0.000 5.470 10.578) 11.909 1.423 ( 0.000 -0.003 10.669) 10.669 1.430 ( -0.000 -1.454 -1.410) 2.025 1.541 ( -0.000 0.060 -0.347) 0.352 1.542 ( 0.000 4.302 -2.260) 4.859 1.665 ( 0.000 3.651 -2.293) 4.311 1.890 ( 0.000 0.989 2.479) 2.669 1.914 ( 0.000 3.254 3.619) 4.867 2.095 ( 0.000 -0.966 3.336) 3.474 2.106 ( 0.000 0.023 6.022) 6.022 2.367 ( -0.000 -6.028 -1.056) 6.119 4.199 ( -0.000 -1.074 1.057) 1.507 4.230 ( 0.000 -0.294 0.987) 1.030 4.287 ( 0.000 1.885 0.284) 1.906 4.474 ( -0.000 0.146 -3.856) 3.859 4.490 ( -0.000 1.575 -2.694) 3.121 4.670 ( -0.000 -2.704 0.990) 2.880 5.228 ( -0.000 -0.417 -0.218) 0.470 5.239 ( 0.000 0.548 -0.361) 0.656 5.290 ( -0.000 -0.007 -0.079) 0.080 9.391 ( -0.000 -1.274 0.379) 1.329 9.421 ( 0.000 -0.505 1.752) 1.823 9.857 ( -0.000 -0.629 -1.323) 1.464 9.863 ( -0.000 -0.526 -1.040) 1.166 9.969 ( -0.000 1.539 -4.864) 5.101 10.098 ( -0.000 -0.319 -0.910) 0.965 ======================= 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 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 2.030 3.430 7.525) 8.516 1.207 ( -2.353 4.625 8.743) 10.167 1.397 ( 0.299 -1.184 -1.466) 1.908 1.492 ( 1.662 0.692 -1.980) 2.676 1.500 ( 0.869 -1.346 2.931) 3.340 1.600 ( -2.717 2.078 -0.346) 3.438 1.696 ( -2.896 3.693 -2.945) 5.541 1.933 ( -0.887 1.711 1.854) 2.674 2.002 ( -0.534 5.047 2.880) 5.835 2.085 ( 1.397 -3.624 1.255) 4.082 2.162 ( 1.066 0.003 4.073) 4.210 2.268 ( 2.376 -7.163 -0.615) 7.572 4.192 ( 1.849 -0.463 1.787) 2.613 4.254 ( -2.025 -0.193 0.929) 2.236 4.295 ( 0.375 0.570 -1.147) 1.335 4.441 ( -1.384 0.071 -3.145) 3.437 4.498 ( 0.033 3.579 -0.940) 3.700 4.636 ( 0.929 -3.706 0.565) 3.862 5.221 ( 0.320 -0.165 -0.063) 0.366 5.246 ( -0.107 0.571 0.254) 0.634 5.287 ( -0.341 -0.201 -0.602) 0.720 9.380 ( 0.208 -1.026 0.284) 1.085 9.430 ( 1.033 -0.491 1.891) 2.210 9.837 ( 0.065 -0.021 -1.149) 1.151 9.848 ( -0.171 -0.530 -0.664) 0.866 9.946 ( -1.275 1.347 -3.345) 3.825 10.086 ( -0.002 -0.214 -0.515) 0.558 ======================= 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 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 5.039 -0.032 2.802) 5.766 1.318 ( 4.145 -3.990 4.355) 7.216 1.366 ( -1.047 0.394 1.064) 1.544 1.456 ( 2.438 1.997 1.261) 3.395 1.503 ( -1.276 0.356 -3.819) 4.043 1.625 ( -1.879 0.240 -1.762) 2.587 1.739 ( -4.693 0.444 -1.457) 4.934 1.990 ( -0.999 1.545 1.607) 2.443 2.022 ( 1.461 -3.664 -0.444) 3.970 2.098 ( 0.047 6.402 1.762) 6.640 2.146 ( 3.619 -5.801 0.357) 6.847 2.170 ( 3.298 -1.123 1.105) 3.655 4.192 ( 1.664 -0.358 2.455) 2.987 4.253 ( 0.655 -0.247 -2.463) 2.561 4.297 ( -1.329 0.312 0.431) 1.432 4.443 ( -3.335 -0.038 -1.378) 3.609 4.541 ( 0.224 4.541 0.140) 4.549 4.585 ( 1.027 -3.828 0.188) 3.967 5.216 ( 0.424 0.213 -0.053) 0.477 5.256 ( 0.105 -0.236 0.941) 0.976 5.282 ( -0.773 0.163 -1.056) 1.319 9.371 ( 0.481 -0.319 0.103) 0.587 9.429 ( 1.475 -0.350 1.200) 1.934 9.834 ( -0.487 0.530 -0.403) 0.825 9.842 ( -0.493 -0.218 -0.271) 0.604 9.952 ( -2.402 0.897 -1.591) 3.018 10.083 ( -0.270 0.051 -0.141) 0.309 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 7.058 -3.262 -0.000) 7.775 1.173 ( 8.671 -8.167 -0.000) 11.912 1.408 ( -1.059 0.724 0.000) 1.283 1.445 ( 5.741 -1.778 -0.000) 6.010 1.493 ( -0.256 3.232 -0.000) 3.242 1.623 ( -2.085 -2.157 0.000) 3.000 1.769 ( -4.275 -3.030 0.000) 5.240 1.930 ( 3.464 -3.524 0.000) 4.942 2.011 ( 3.603 -4.380 0.000) 5.671 2.074 ( -1.228 0.152 0.000) 1.237 2.115 ( 5.498 -0.948 -0.000) 5.579 2.198 ( -0.385 8.163 -0.000) 8.172 4.191 ( 1.357 -0.382 -0.000) 1.410 4.223 ( 0.713 0.278 -0.000) 0.765 4.312 ( -0.647 -0.345 0.000) 0.733 4.478 ( -4.128 -0.168 0.000) 4.131 4.541 ( -0.012 -2.788 0.000) 2.788 4.589 ( 0.537 4.299 -0.000) 4.332 5.217 ( 0.176 0.483 -0.000) 0.514 5.254 ( 0.088 -0.695 0.000) 0.701 5.288 ( -0.619 0.276 0.000) 0.678 9.366 ( 0.656 0.531 -0.000) 0.844 9.417 ( 1.206 -0.140 -0.000) 1.214 9.848 ( -0.877 0.794 0.000) 1.183 9.848 ( -0.843 0.194 0.000) 0.865 9.983 ( -3.380 0.450 0.000) 3.410 10.090 ( -0.646 0.332 0.000) 0.726 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.000 3.693 7.185) 8.079 1.220 ( -0.000 3.308 8.160) 8.805 1.373 ( 0.000 0.103 -3.646) 3.647 1.411 ( 0.000 2.625 -5.843) 6.406 1.540 ( -0.000 2.131 0.261) 2.147 1.614 ( -0.000 0.356 -1.736) 1.772 1.628 ( -0.000 -1.643 4.171) 4.483 1.930 ( -0.000 0.657 0.945) 1.151 1.970 ( 0.000 3.928 1.266) 4.127 2.157 ( -0.000 -4.069 1.705) 4.412 2.207 ( 0.000 0.141 2.494) 2.498 2.345 ( -0.000 -5.370 -0.733) 5.419 4.230 ( 0.000 -0.611 1.542) 1.658 4.257 ( -0.000 -0.459 1.134) 1.224 4.278 ( 0.000 0.490 -0.973) 1.090 4.400 ( -0.000 0.004 -2.292) 2.292 4.445 ( -0.000 3.659 -1.092) 3.819 4.686 ( -0.000 -2.970 0.392) 2.996 5.225 ( 0.000 0.091 -0.074) 0.117 5.233 ( 0.000 0.826 -0.154) 0.840 5.287 ( -0.000 -0.532 -0.100) 0.541 9.395 ( 0.000 -0.926 0.068) 0.929 9.467 ( -0.000 -1.154 1.656) 2.018 9.823 ( -0.000 0.020 -1.541) 1.541 9.846 ( 0.000 -0.436 -0.410) 0.598 9.887 ( 0.000 2.158 -1.758) 2.784 10.084 ( -0.000 -0.164 -0.332) 0.370 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 5.106 1.936 -0.000) 5.460 1.358 ( -1.216 0.627 0.000) 1.368 1.383 ( -0.450 0.904 -0.000) 1.010 1.385 ( -5.774 4.106 0.000) 7.085 1.535 ( 6.713 -2.374 -0.000) 7.120 1.583 ( -1.246 2.318 -0.000) 2.631 1.674 ( -4.900 -0.263 0.000) 4.907 1.954 ( -0.877 2.059 -0.000) 2.238 2.034 ( -0.326 5.714 -0.000) 5.724 2.103 ( 1.141 -5.670 0.000) 5.784 2.212 ( 1.882 -0.030 -0.000) 1.882 2.258 ( 2.296 -6.761 0.000) 7.140 4.236 ( 0.693 0.045 -0.000) 0.694 4.245 ( 1.517 -0.825 -0.000) 1.726 4.281 ( -1.299 0.185 0.000) 1.312 4.400 ( -2.354 0.004 0.000) 2.354 4.489 ( 0.019 4.743 -0.000) 4.743 4.643 ( 0.962 -3.873 0.000) 3.991 5.221 ( 0.696 0.208 -0.000) 0.726 5.251 ( -1.061 0.955 0.000) 1.427 5.277 ( 0.207 -0.821 0.000) 0.847 9.383 ( 0.313 -0.875 0.000) 0.929 9.458 ( 1.086 -0.865 -0.000) 1.389 9.819 ( -0.268 0.559 -0.000) 0.620 9.840 ( -0.272 -0.475 0.000) 0.547 9.907 ( -1.274 1.684 -0.000) 2.112 10.080 ( -0.077 -0.103 0.000) 0.128 ======================= 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 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 0.728 7.736) 7.771 1.320 ( -0.000 4.513 4.033) 6.053 1.377 ( -0.000 0.128 -1.690) 1.695 1.442 ( -0.000 -0.672 -5.696) 5.736 1.535 ( -0.000 -1.482 4.198) 4.452 1.604 ( -0.000 -0.213 0.790) 0.818 1.655 ( 0.000 1.781 -5.642) 5.916 1.981 ( -0.000 4.319 1.120) 4.462 2.042 ( -0.000 -5.088 0.409) 5.104 2.097 ( -0.000 6.706 1.451) 6.861 2.191 ( -0.000 -7.642 -0.298) 7.648 2.210 ( 0.000 0.121 2.393) 2.396 4.230 ( -0.000 0.454 1.842) 1.897 4.244 ( -0.000 -0.595 0.944) 1.116 4.283 ( 0.000 0.035 -1.672) 1.672 4.400 ( -0.000 0.004 -2.334) 2.334 4.543 ( 0.000 4.736 0.123) 4.737 4.598 ( -0.000 -4.670 0.214) 4.674 5.225 ( 0.000 -0.106 0.403) 0.417 5.255 ( 0.000 1.050 0.030) 1.050 5.271 ( -0.000 -0.834 -0.617) 1.037 9.376 ( 0.000 -0.411 0.207) 0.460 9.451 ( 0.000 -0.202 1.247) 1.263 9.829 ( 0.000 0.470 -0.715) 0.856 9.834 ( 0.000 -0.654 -0.344) 0.739 9.921 ( -0.000 0.527 -1.622) 1.705 10.080 ( -0.000 -0.094 -0.224) 0.243 =================== 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 69.843 69.843 69.843 -0.000 -0.000 0.000 3/19683 20.0 19.036 19.036 19.036 -0.000 -0.000 0.000 3/19683 30.0 12.020 12.020 12.020 -0.000 -0.000 0.000 3/19683 40.0 8.917 8.917 8.917 -0.000 -0.000 0.000 3/19683 50.0 7.082 7.082 7.082 -0.000 -0.000 0.000 3/19683 60.0 5.872 5.872 5.872 -0.000 -0.000 0.000 3/19683 70.0 5.019 5.019 5.019 -0.000 -0.000 0.000 3/19683 80.0 4.386 4.386 4.386 -0.000 -0.000 0.000 3/19683 90.0 3.898 3.898 3.898 -0.000 -0.000 0.000 3/19683 100.0 3.511 3.511 3.511 -0.000 -0.000 0.000 3/19683 110.0 3.196 3.196 3.196 -0.000 -0.000 0.000 3/19683 120.0 2.934 2.934 2.934 -0.000 -0.000 0.000 3/19683 130.0 2.713 2.713 2.713 -0.000 -0.000 0.000 3/19683 140.0 2.523 2.523 2.523 -0.000 -0.000 0.000 3/19683 150.0 2.359 2.359 2.359 -0.000 -0.000 0.000 3/19683 160.0 2.216 2.216 2.216 -0.000 -0.000 0.000 3/19683 170.0 2.089 2.089 2.089 -0.000 -0.000 0.000 3/19683 180.0 1.976 1.976 1.976 -0.000 -0.000 0.000 3/19683 190.0 1.876 1.876 1.876 -0.000 -0.000 0.000 3/19683 200.0 1.785 1.785 1.785 -0.000 -0.000 0.000 3/19683 210.0 1.702 1.702 1.702 -0.000 -0.000 0.000 3/19683 220.0 1.628 1.628 1.628 -0.000 -0.000 0.000 3/19683 230.0 1.559 1.559 1.559 -0.000 -0.000 0.000 3/19683 240.0 1.496 1.496 1.496 -0.000 -0.000 0.000 3/19683 250.0 1.438 1.438 1.438 -0.000 -0.000 0.000 3/19683 260.0 1.385 1.385 1.385 -0.000 -0.000 0.000 3/19683 270.0 1.335 1.335 1.335 -0.000 -0.000 0.000 3/19683 280.0 1.289 1.289 1.289 -0.000 -0.000 0.000 3/19683 290.0 1.246 1.246 1.246 -0.000 -0.000 0.000 3/19683 300.0 1.206 1.206 1.206 -0.000 -0.000 0.000 3/19683 310.0 1.169 1.169 1.169 -0.000 -0.000 0.000 3/19683 320.0 1.133 1.133 1.133 -0.000 -0.000 0.000 3/19683 330.0 1.100 1.100 1.100 -0.000 -0.000 0.000 3/19683 340.0 1.069 1.069 1.069 -0.000 -0.000 0.000 3/19683 350.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/19683 360.0 1.012 1.012 1.012 -0.000 -0.000 0.000 3/19683 370.0 0.985 0.985 0.985 -0.000 -0.000 0.000 3/19683 380.0 0.960 0.960 0.960 -0.000 -0.000 0.000 3/19683 390.0 0.936 0.936 0.936 -0.000 -0.000 0.000 3/19683 400.0 0.914 0.914 0.914 -0.000 -0.000 0.000 3/19683 410.0 0.892 0.892 0.892 -0.000 -0.000 0.000 3/19683 420.0 0.872 0.872 0.872 -0.000 -0.000 0.000 3/19683 430.0 0.852 0.852 0.852 -0.000 -0.000 0.000 3/19683 440.0 0.833 0.833 0.833 -0.000 -0.000 0.000 3/19683 450.0 0.816 0.816 0.816 -0.000 -0.000 0.000 3/19683 460.0 0.798 0.798 0.798 -0.000 -0.000 0.000 3/19683 470.0 0.782 0.782 0.782 -0.000 -0.000 0.000 3/19683 480.0 0.766 0.766 0.766 -0.000 -0.000 0.000 3/19683 490.0 0.751 0.751 0.751 -0.000 -0.000 0.000 3/19683 500.0 0.737 0.737 0.737 -0.000 -0.000 0.000 3/19683 510.0 0.723 0.723 0.723 -0.000 -0.000 0.000 3/19683 520.0 0.709 0.709 0.709 -0.000 -0.000 0.000 3/19683 530.0 0.696 0.696 0.696 -0.000 -0.000 0.000 3/19683 540.0 0.684 0.684 0.684 -0.000 -0.000 0.000 3/19683 550.0 0.672 0.672 0.672 -0.000 -0.000 0.000 3/19683 560.0 0.660 0.660 0.660 -0.000 -0.000 0.000 3/19683 570.0 0.649 0.649 0.649 -0.000 -0.000 0.000 3/19683 580.0 0.638 0.638 0.638 -0.000 -0.000 0.000 3/19683 590.0 0.628 0.628 0.628 -0.000 -0.000 0.000 3/19683 600.0 0.618 0.618 0.618 -0.000 -0.000 0.000 3/19683 610.0 0.608 0.608 0.608 -0.000 -0.000 0.000 3/19683 620.0 0.598 0.598 0.598 -0.000 -0.000 0.000 3/19683 630.0 0.589 0.589 0.589 -0.000 -0.000 0.000 3/19683 640.0 0.580 0.580 0.580 -0.000 -0.000 0.000 3/19683 650.0 0.572 0.572 0.572 -0.000 -0.000 0.000 3/19683 660.0 0.563 0.563 0.563 -0.000 -0.000 0.000 3/19683 670.0 0.555 0.555 0.555 -0.000 -0.000 0.000 3/19683 680.0 0.547 0.547 0.547 -0.000 -0.000 0.000 3/19683 690.0 0.540 0.540 0.540 -0.000 -0.000 0.000 3/19683 700.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/19683 710.0 0.525 0.525 0.525 -0.000 -0.000 0.000 3/19683 720.0 0.518 0.518 0.518 -0.000 -0.000 0.000 3/19683 730.0 0.511 0.511 0.511 -0.000 -0.000 0.000 3/19683 740.0 0.504 0.504 0.504 -0.000 -0.000 0.000 3/19683 750.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/19683 760.0 0.492 0.492 0.492 -0.000 -0.000 0.000 3/19683 770.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/19683 780.0 0.479 0.479 0.479 -0.000 -0.000 0.000 3/19683 790.0 0.474 0.474 0.474 -0.000 -0.000 0.000 3/19683 800.0 0.468 0.468 0.468 -0.000 -0.000 0.000 3/19683 810.0 0.462 0.462 0.462 -0.000 -0.000 0.000 3/19683 820.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/19683 830.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/19683 840.0 0.446 0.446 0.446 -0.000 -0.000 0.000 3/19683 850.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/19683 860.0 0.436 0.436 0.436 -0.000 -0.000 0.000 3/19683 870.0 0.431 0.431 0.431 -0.000 -0.000 0.000 3/19683 880.0 0.427 0.427 0.427 -0.000 -0.000 0.000 3/19683 890.0 0.422 0.422 0.422 -0.000 -0.000 0.000 3/19683 900.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/19683 910.0 0.413 0.413 0.413 -0.000 -0.000 0.000 3/19683 920.0 0.409 0.409 0.409 -0.000 -0.000 0.000 3/19683 930.0 0.405 0.405 0.405 -0.000 -0.000 0.000 3/19683 940.0 0.400 0.400 0.400 -0.000 -0.000 0.000 3/19683 950.0 0.396 0.396 0.396 -0.000 -0.000 0.000 3/19683 960.0 0.392 0.392 0.392 -0.000 -0.000 0.000 3/19683 970.0 0.388 0.388 0.388 -0.000 -0.000 0.000 3/19683 980.0 0.385 0.385 0.385 -0.000 -0.000 0.000 3/19683 990.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/19683 1000.0 0.377 0.377 0.377 -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 05:24:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|