----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:17:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.055060710000000 5.055060710000000 b 5.055060710000000 0.000000000000000 5.055060710000000 c 5.055060710000000 5.055060710000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.24188711478446 0.24188711478446 0.75811288521554 35.453 2 Cl 0.24188711478446 0.75811288521554 0.75811288521554 35.453 3 Cl 0.75811288521554 0.24188711478446 0.24188711478446 35.453 4 Cl 0.75811288521554 0.75811288521554 0.24188711478446 35.453 5 Cl 0.75811288521554 0.24188711478446 0.75811288521554 35.453 6 Cl 0.24188711478446 0.75811288521554 0.24188711478446 35.453 *7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.110121420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.110121420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.110121420000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74188711478446 35.453 > 1 2 Cl 0.75811288521554 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24188711478446 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75811288521554 35.453 > 4 5 Cl 0.50000000000000 0.25811288521554 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74188711478446 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24188711478446 35.453 > 1 8 Cl 0.75811288521554 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24188711478446 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25811288521554 35.453 > 4 11 Cl 0.50000000000000 0.75811288521554 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24188711478446 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24188711478446 35.453 > 1 14 Cl 0.25811288521554 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74188711478446 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25811288521554 35.453 > 4 17 Cl 0.00000000000000 0.25811288521554 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74188711478446 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74188711478446 35.453 > 1 20 Cl 0.25811288521554 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74188711478446 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75811288521554 35.453 > 4 23 Cl 0.00000000000000 0.75811288521554 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24188711478446 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 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 9 34 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 9 35 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 9 36 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.110121420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.110121420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.110121420000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74188711478446 35.453 > 1 2 Cl 0.75811288521554 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24188711478446 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75811288521554 35.453 > 4 5 Cl 0.50000000000000 0.25811288521554 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74188711478446 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24188711478446 35.453 > 1 8 Cl 0.75811288521554 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24188711478446 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25811288521554 35.453 > 4 11 Cl 0.50000000000000 0.75811288521554 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24188711478446 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24188711478446 35.453 > 1 14 Cl 0.25811288521554 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74188711478446 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25811288521554 35.453 > 4 17 Cl 0.00000000000000 0.25811288521554 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74188711478446 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74188711478446 35.453 > 1 20 Cl 0.25811288521554 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74188711478446 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75811288521554 35.453 > 4 23 Cl 0.00000000000000 0.75811288521554 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24188711478446 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 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 9 34 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 9 35 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 9 36 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 -------------------------- Born effective charges -------------------------- 1 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 2 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 3 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 4 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 5 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 6 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 7 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 8 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 9 Sn 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 ---------------------------------------------------------------------------- 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: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- 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 05:17:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:51]------------------------- 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 5.055060710000000 5.055060710000000 b 5.055060710000000 0.000000000000000 5.055060710000000 c 5.055060710000000 5.055060710000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.24188711478446 0.24188711478446 0.75811288521554 35.453 2 Cl 0.24188711478446 0.75811288521554 0.75811288521554 35.453 3 Cl 0.75811288521554 0.24188711478446 0.24188711478446 35.453 4 Cl 0.75811288521554 0.75811288521554 0.24188711478446 35.453 5 Cl 0.75811288521554 0.24188711478446 0.75811288521554 35.453 6 Cl 0.24188711478446 0.75811288521554 0.24188711478446 35.453 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.110121420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.110121420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.110121420000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74188711478446 35.453 > 1 2 Cl 0.75811288521554 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24188711478446 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75811288521554 35.453 > 4 5 Cl 0.50000000000000 0.25811288521554 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74188711478446 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24188711478446 35.453 > 1 8 Cl 0.75811288521554 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24188711478446 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25811288521554 35.453 > 4 11 Cl 0.50000000000000 0.75811288521554 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24188711478446 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24188711478446 35.453 > 1 14 Cl 0.25811288521554 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74188711478446 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25811288521554 35.453 > 4 17 Cl 0.00000000000000 0.25811288521554 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74188711478446 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74188711478446 35.453 > 1 20 Cl 0.25811288521554 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74188711478446 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75811288521554 35.453 > 4 23 Cl 0.00000000000000 0.75811288521554 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24188711478446 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 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 33 34 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 33 35 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 33 36 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 -------------------------- Born effective charges -------------------------- 1 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 2 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 3 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 4 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 5 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 6 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 7 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 8 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 9 Sn 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 ---------------------------------------------------------------------------- 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: 0.00000009 (yxz) 0.00000009 (yxz) 0.00000009 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 05:17:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:52]------------------------- 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 5.055060710000000 5.055060710000000 b 5.055060710000000 0.000000000000000 5.055060710000000 c 5.055060710000000 5.055060710000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.24188711478446 0.24188711478446 0.75811288521554 35.453 2 Cl 0.24188711478446 0.75811288521554 0.75811288521554 35.453 3 Cl 0.75811288521554 0.24188711478446 0.24188711478446 35.453 4 Cl 0.75811288521554 0.75811288521554 0.24188711478446 35.453 5 Cl 0.75811288521554 0.24188711478446 0.75811288521554 35.453 6 Cl 0.24188711478446 0.75811288521554 0.24188711478446 35.453 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.110121420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.110121420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.110121420000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74188711478446 35.453 > 1 2 Cl 0.75811288521554 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24188711478446 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75811288521554 35.453 > 4 5 Cl 0.50000000000000 0.25811288521554 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74188711478446 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24188711478446 35.453 > 1 8 Cl 0.75811288521554 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24188711478446 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25811288521554 35.453 > 4 11 Cl 0.50000000000000 0.75811288521554 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24188711478446 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24188711478446 35.453 > 1 14 Cl 0.25811288521554 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74188711478446 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25811288521554 35.453 > 4 17 Cl 0.00000000000000 0.25811288521554 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74188711478446 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74188711478446 35.453 > 1 20 Cl 0.25811288521554 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74188711478446 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75811288521554 35.453 > 4 23 Cl 0.00000000000000 0.75811288521554 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24188711478446 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 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 33 34 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 33 35 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 33 36 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 0.0000000 0.0000000 0.0000000 2.9523197 -------------------------- Born effective charges -------------------------- 1 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 2 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 3 Cl -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 4 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 5 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 6 Cl -0.7574515 0.0000000 0.0000000 0.0000000 -1.4567665 0.0000000 0.0000000 0.0000000 -0.7574515 7 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 8 Rb 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 0.0000000 0.0000000 0.0000000 1.2822582 9 Sn 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 0.0000000 0.0000000 0.0000000 3.3788224 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (yxz) 0.00000009 (yxz) 0.00000009 (yzx) 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: 0.65, Number of G-points: 307, Lambda: 0.12 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 3.34e-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 0.749 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 8.936 ( 0.000 0.000 0.000) 0.000 8.951 ( 0.000 0.000 0.000) 0.000 8.951 ( 0.000 0.000 0.000) 0.000 8.951 ( 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 3.34e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( -8.572 8.572 8.572) 14.847 0.279 ( -8.572 8.572 8.572) 14.847 0.473 ( -14.015 14.015 14.015) 24.275 0.850 ( -5.574 5.574 5.574) 9.655 0.857 ( -5.754 5.754 5.754) 9.966 0.857 ( -5.754 5.754 5.754) 9.966 1.506 ( 0.119 -0.119 -0.119) 0.206 1.506 ( 0.119 -0.119 -0.119) 0.206 1.512 ( -0.221 0.221 0.221) 0.382 1.655 ( -0.741 0.741 0.741) 1.284 1.655 ( -0.741 0.741 0.741) 1.284 2.192 ( 0.840 -0.840 -0.840) 1.455 3.033 ( 0.828 -0.828 -0.828) 1.434 3.064 ( -0.972 0.972 0.972) 1.684 3.064 ( -0.972 0.972 0.972) 1.684 4.585 ( 1.154 -1.154 -1.154) 1.999 4.585 ( 1.154 -1.154 -1.154) 1.999 4.612 ( -0.415 0.415 0.415) 0.719 4.630 ( 0.775 -0.775 -0.775) 1.342 4.630 ( 0.775 -0.775 -0.775) 1.342 5.061 ( 0.256 -0.256 -0.256) 0.443 7.013 ( -1.319 1.319 1.319) 2.285 7.013 ( -1.319 1.319 1.319) 2.285 8.922 ( 0.796 -0.796 -0.796) 1.379 8.942 ( 0.482 -0.482 -0.482) 0.835 8.942 ( 0.482 -0.482 -0.482) 0.835 9.620 ( -0.554 0.554 0.554) 0.959 ======================= 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 3.34e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -7.983 7.983 7.983) 13.828 0.555 ( -7.983 7.983 7.983) 13.828 0.913 ( -12.513 12.513 12.513) 21.673 1.067 ( -6.167 6.167 6.167) 10.682 1.067 ( -6.167 6.167 6.167) 10.682 1.071 ( -7.195 7.195 7.195) 12.462 1.506 ( -0.283 0.283 0.283) 0.491 1.506 ( -0.283 0.283 0.283) 0.491 1.523 ( -0.422 0.422 0.422) 0.731 1.684 ( -0.923 0.923 0.923) 1.599 1.684 ( -0.923 0.923 0.923) 1.599 2.146 ( 2.062 -2.062 -2.062) 3.571 2.995 ( 1.434 -1.434 -1.434) 2.483 3.106 ( -1.468 1.468 1.468) 2.543 3.106 ( -1.468 1.468 1.468) 2.543 4.536 ( 1.663 -1.663 -1.663) 2.880 4.536 ( 1.663 -1.663 -1.663) 2.880 4.595 ( 1.320 -1.320 -1.320) 2.286 4.595 ( 1.320 -1.320 -1.320) 2.286 4.633 ( -0.822 0.822 0.822) 1.423 5.048 ( 0.548 -0.548 -0.548) 0.949 7.071 ( -2.034 2.034 2.034) 3.523 7.071 ( -2.034 2.034 2.034) 3.523 8.888 ( 1.149 -1.149 -1.149) 1.990 8.921 ( 0.783 -0.783 -0.783) 1.356 8.921 ( 0.783 -0.783 -0.783) 1.356 9.643 ( -0.787 0.787 0.787) 1.364 ======================= 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 3.34e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -6.135 6.135 6.135) 10.626 0.792 ( -6.135 6.135 6.135) 10.626 1.218 ( -2.547 2.547 2.547) 4.411 1.218 ( -2.547 2.547 2.547) 4.411 1.283 ( -9.485 9.485 9.485) 16.429 1.290 ( -5.711 5.711 5.711) 9.893 1.540 ( -1.949 1.949 1.949) 3.376 1.540 ( -1.949 1.949 1.949) 3.376 1.546 ( -1.353 1.353 1.353) 2.343 1.708 ( -0.406 0.406 0.406) 0.703 1.708 ( -0.406 0.406 0.406) 0.703 2.051 ( 3.781 -3.781 -3.781) 6.549 2.945 ( 1.484 -1.484 -1.484) 2.571 3.153 ( -1.238 1.238 1.238) 2.145 3.153 ( -1.238 1.238 1.238) 2.145 4.488 ( 1.076 -1.076 -1.076) 1.864 4.488 ( 1.076 -1.076 -1.076) 1.864 4.546 ( 1.564 -1.564 -1.564) 2.708 4.546 ( 1.564 -1.564 -1.564) 2.708 4.664 ( -0.983 0.983 0.983) 1.703 5.026 ( 0.711 -0.711 -0.711) 1.231 7.137 ( -1.812 1.812 1.812) 3.139 7.137 ( -1.812 1.812 1.812) 3.139 8.852 ( 0.951 -0.951 -0.951) 1.648 8.895 ( 0.738 -0.738 -0.738) 1.278 8.895 ( 0.738 -0.738 -0.738) 1.278 9.667 ( -0.644 0.644 0.644) 1.115 ======================= 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 3.34e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -2.665 2.665 2.665) 4.615 0.943 ( -2.665 2.665 2.665) 4.615 1.246 ( 0.139 -0.139 -0.139) 0.241 1.246 ( 0.139 -0.139 -0.139) 0.241 1.425 ( -2.187 2.187 2.187) 3.789 1.468 ( -1.591 1.591 1.591) 2.755 1.615 ( -1.863 1.863 1.863) 3.228 1.615 ( -1.863 1.863 1.863) 3.228 1.677 ( -6.561 6.561 6.561) 11.364 1.707 ( 0.394 -0.394 -0.394) 0.682 1.707 ( 0.394 -0.394 -0.394) 0.682 1.894 ( 5.715 -5.715 -5.715) 9.898 2.907 ( 0.665 -0.665 -0.665) 1.151 3.182 ( -0.464 0.464 0.464) 0.804 3.182 ( -0.464 0.464 0.464) 0.804 4.473 ( -0.156 0.156 0.156) 0.270 4.473 ( -0.156 0.156 0.156) 0.270 4.498 ( 1.198 -1.198 -1.198) 2.075 4.498 ( 1.198 -1.198 -1.198) 2.075 4.690 ( -0.490 0.490 0.490) 0.849 5.007 ( 0.374 -0.374 -0.374) 0.648 7.181 ( -0.724 0.724 0.724) 1.255 7.181 ( -0.724 0.724 0.724) 1.255 8.830 ( 0.362 -0.362 -0.362) 0.628 8.877 ( 0.306 -0.306 -0.306) 0.530 8.877 ( 0.306 -0.306 -0.306) 0.530 9.682 ( -0.244 0.244 0.244) 0.422 ======================= 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 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 0.000 14.662) 14.662 0.308 ( -0.000 0.000 14.662) 14.662 0.568 ( -0.000 0.000 24.938) 24.938 0.759 ( -0.000 0.000 0.904) 0.904 0.942 ( -0.000 0.000 14.833) 14.833 0.942 ( -0.000 0.000 14.833) 14.833 1.493 ( 0.000 -0.000 -1.392) 1.392 1.509 ( 0.000 -0.000 -0.021) 0.021 1.509 ( 0.000 -0.000 -0.021) 0.021 1.650 ( -0.000 0.000 0.746) 0.746 1.650 ( -0.000 0.000 0.746) 0.746 2.201 ( 0.000 -0.000 -0.490) 0.490 3.055 ( -0.000 0.000 0.693) 0.693 3.055 ( -0.000 0.000 0.693) 0.693 3.059 ( -0.000 0.000 1.019) 1.019 4.567 ( 0.000 -0.000 -2.857) 2.857 4.567 ( 0.000 -0.000 -2.857) 2.857 4.617 ( -0.000 0.000 1.056) 1.056 4.654 ( -0.000 0.000 0.343) 0.343 4.654 ( -0.000 0.000 0.343) 0.343 5.040 ( 0.000 -0.000 -2.284) 2.284 6.991 ( -0.000 0.000 0.006) 0.006 7.072 ( -0.000 0.000 7.219) 7.219 8.917 ( 0.000 -0.000 -1.559) 1.559 8.954 ( -0.000 0.000 0.309) 0.309 8.954 ( -0.000 0.000 0.309) 0.309 9.577 ( 0.000 -0.000 -3.091) 3.091 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -3.869 3.869 12.131) 13.308 0.545 ( -5.687 5.687 13.013) 15.298 0.874 ( -8.183 8.183 1.319) 11.647 0.891 ( -5.351 5.351 20.495) 21.847 1.133 ( -1.461 1.461 14.770) 14.914 1.137 ( -1.874 1.874 15.015) 15.247 1.478 ( -0.420 0.420 -1.744) 1.842 1.510 ( -0.143 0.143 0.131) 0.241 1.518 ( -0.688 0.688 0.076) 0.975 1.666 ( -0.538 0.538 0.941) 1.210 1.679 ( -1.402 1.402 1.091) 2.263 2.172 ( 1.805 -1.805 -1.101) 2.780 3.026 ( 1.964 -1.964 0.220) 2.786 3.077 ( -1.138 1.138 0.907) 1.847 3.105 ( -1.497 1.497 1.978) 2.897 4.526 ( 0.531 -0.531 -3.250) 3.335 4.537 ( -0.374 0.374 -3.930) 3.966 4.590 ( 2.687 -2.687 0.397) 3.821 4.638 ( 1.460 -1.460 -0.049) 2.066 4.657 ( 0.153 -0.153 1.591) 1.606 5.023 ( -0.863 0.863 -2.982) 3.222 7.013 ( -1.972 1.972 0.003) 2.788 7.151 ( 1.177 -1.177 9.555) 9.699 8.891 ( 0.590 -0.590 -1.851) 2.030 8.936 ( 1.519 -1.519 0.321) 2.172 8.949 ( 0.839 -0.839 0.394) 1.250 9.576 ( -3.029 3.029 -4.326) 6.088 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -5.157 5.157 8.863) 11.478 0.799 ( -4.642 4.642 11.509) 13.250 1.085 ( -8.613 8.613 0.968) 12.219 1.204 ( -4.738 4.738 11.275) 13.116 1.298 ( -1.389 1.389 11.494) 11.661 1.315 ( -1.202 1.202 9.703) 9.851 1.492 ( -1.925 1.925 0.506) 2.769 1.531 ( -1.180 1.180 1.960) 2.574 1.540 ( -1.124 1.124 0.522) 1.673 1.688 ( -0.456 0.456 0.788) 1.018 1.721 ( -0.947 0.947 1.165) 1.775 2.095 ( 3.496 -3.496 -2.357) 5.477 2.980 ( 2.274 -2.274 0.219) 3.223 3.119 ( -1.646 1.646 0.887) 2.490 3.157 ( -1.078 1.078 1.853) 2.399 4.480 ( 0.432 -0.432 -2.745) 2.812 4.494 ( 0.237 -0.237 -3.594) 3.610 4.538 ( 1.847 -1.847 -0.345) 2.635 4.593 ( 2.293 -2.293 -0.418) 3.270 4.678 ( -0.041 0.041 2.263) 2.264 5.006 ( -0.628 0.628 -3.085) 3.210 7.071 ( -3.046 3.046 -0.004) 4.308 7.222 ( 2.053 -2.053 9.326) 9.767 8.856 ( 0.696 -0.696 -1.573) 1.856 8.907 ( 1.330 -1.330 0.521) 1.952 8.928 ( 1.386 -1.386 0.366) 1.994 9.599 ( -3.424 3.424 -4.728) 6.768 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -3.624 3.624 6.165) 8.017 0.984 ( -1.235 1.235 9.242) 9.405 1.226 ( -2.999 2.999 0.219) 4.247 1.261 ( 1.210 -1.210 0.089) 1.714 1.407 ( -1.850 1.850 2.434) 3.573 1.491 ( -1.153 1.153 7.694) 7.865 1.557 ( -2.888 2.888 1.533) 4.363 1.597 ( -1.302 1.302 2.845) 3.389 1.618 ( -4.993 4.993 4.326) 8.280 1.702 ( -0.147 0.147 1.044) 1.064 1.733 ( 0.526 -0.526 -0.275) 0.793 1.964 ( 5.479 -5.479 -3.425) 8.472 2.939 ( 1.917 -1.917 1.114) 2.931 3.163 ( -1.340 1.340 0.853) 2.079 3.185 ( -0.217 0.217 0.465) 0.557 4.455 ( -0.412 0.412 -1.467) 1.579 4.462 ( -0.582 0.582 -2.607) 2.734 4.501 ( 1.328 -1.328 0.142) 1.884 4.535 ( 2.257 -2.257 -0.601) 3.248 4.704 ( 0.059 -0.059 2.170) 2.172 4.986 ( -0.630 0.630 -2.795) 2.933 7.137 ( -2.723 2.723 -0.004) 3.851 7.257 ( 3.025 -3.025 6.881) 8.103 8.830 ( 0.346 -0.346 -0.934) 1.054 8.894 ( 0.892 -0.892 1.637) 2.067 8.900 ( 1.351 -1.351 0.240) 1.926 9.618 ( -3.138 3.138 -5.006) 6.690 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 1.181 -1.181 2.463) 2.975 1.019 ( 4.559 -4.559 2.927) 7.080 1.248 ( -0.294 0.294 0.801) 0.903 1.254 ( -0.156 0.156 1.024) 1.048 1.443 ( 0.040 -0.040 -1.038) 1.039 1.518 ( 2.229 -2.229 3.006) 4.356 1.603 ( 1.199 -1.199 -2.008) 2.628 1.619 ( -1.388 1.388 -0.353) 1.995 1.672 ( 2.624 -2.624 -4.237) 5.632 1.734 ( -0.518 0.518 2.647) 2.747 1.774 ( 2.914 -2.914 -3.560) 5.445 1.835 ( -2.897 2.897 5.693) 7.014 2.927 ( 0.899 -0.899 2.362) 2.682 3.177 ( 0.465 -0.465 -1.385) 1.533 3.191 ( -0.274 0.274 0.820) 0.907 4.456 ( -0.851 0.851 -1.648) 2.041 4.466 ( -1.359 1.359 -0.219) 1.935 4.490 ( 1.192 -1.192 -0.374) 1.726 4.495 ( -0.249 0.249 1.267) 1.316 4.715 ( 0.897 -0.897 1.710) 2.129 4.979 ( -1.237 1.237 -2.011) 2.666 7.181 ( -1.094 1.094 0.003) 1.547 7.239 ( 3.738 -3.738 3.441) 6.307 8.823 ( -0.283 0.283 -0.222) 0.458 8.878 ( 0.658 -0.658 0.078) 0.934 8.904 ( 0.620 -0.620 3.087) 3.209 9.626 ( -2.592 2.592 -5.074) 6.259 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 7.565 -7.565 -2.162) 10.914 0.913 ( 6.283 -6.283 -0.836) 8.924 1.252 ( 2.272 -2.272 1.074) 3.388 1.259 ( 1.842 -1.842 0.646) 2.683 1.373 ( 4.176 -4.176 -1.883) 6.198 1.419 ( 8.542 -8.542 -3.838) 12.675 1.534 ( 1.424 -1.424 -3.643) 4.162 1.538 ( 2.160 -2.160 -3.479) 4.630 1.603 ( 2.364 -2.364 -0.602) 3.397 1.683 ( 0.555 -0.555 -1.451) 1.650 1.756 ( 1.034 -1.034 1.901) 2.398 1.997 ( -4.787 4.787 3.356) 7.556 2.950 ( -0.241 0.241 2.840) 2.860 3.140 ( 0.724 -0.724 -2.610) 2.803 3.189 ( 1.182 -1.182 0.492) 1.743 4.470 ( -1.208 1.208 0.330) 1.740 4.479 ( -0.497 0.497 0.238) 0.742 4.506 ( -1.885 1.885 0.242) 2.677 4.528 ( -1.529 1.529 0.405) 2.200 4.705 ( 1.680 -1.680 1.875) 3.027 4.995 ( -1.708 1.708 -1.293) 2.739 7.176 ( 3.815 -3.815 0.647) 5.434 7.181 ( 1.085 -1.085 0.008) 1.535 8.837 ( -0.945 0.945 0.299) 1.370 8.875 ( -0.359 0.359 -0.046) 0.510 8.930 ( 0.577 -0.577 3.688) 3.778 9.621 ( -1.882 1.882 -4.562) 5.281 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 9.153 -9.153 -3.406) 13.385 0.724 ( 9.293 -9.293 -1.568) 13.235 1.100 ( 11.874 -11.874 -4.311) 17.337 1.133 ( 7.131 -7.131 -3.441) 10.655 1.162 ( 8.260 -8.260 -2.268) 11.900 1.251 ( 6.850 -6.850 0.083) 9.688 1.490 ( -0.176 0.176 -1.444) 1.466 1.493 ( -0.125 0.125 -1.483) 1.494 1.557 ( 1.825 -1.825 0.568) 2.643 1.666 ( 0.026 -0.026 -1.337) 1.337 1.732 ( 2.153 -2.153 0.680) 3.120 2.111 ( -3.184 3.184 1.456) 4.733 2.992 ( -0.855 0.855 2.258) 2.561 3.094 ( 0.750 -0.750 -2.502) 2.718 3.153 ( 2.206 -2.206 0.075) 3.121 4.514 ( -2.030 2.030 0.727) 2.962 4.514 ( -1.686 1.686 1.480) 2.807 4.549 ( -1.784 1.784 -0.042) 2.523 4.560 ( -1.626 1.626 -1.243) 2.614 4.691 ( 1.661 -1.661 2.358) 3.329 5.020 ( -1.543 1.543 -0.830) 2.335 7.097 ( 3.195 -3.195 -0.476) 4.543 7.137 ( 2.724 -2.724 0.005) 3.853 8.868 ( -1.376 1.376 0.410) 1.988 8.892 ( -1.116 1.116 -0.077) 1.579 8.954 ( 0.566 -0.566 2.663) 2.781 9.611 ( -1.073 1.073 -3.002) 3.364 ======================= 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 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 9.880 -9.880 0.000) 13.972 0.486 ( 11.066 -11.066 0.000) 15.650 0.757 ( 15.707 -15.707 0.000) 22.214 0.941 ( 7.418 -7.418 0.000) 10.491 0.964 ( 8.141 -8.141 0.000) 11.513 1.062 ( 9.815 -9.815 0.000) 13.881 1.495 ( -0.591 0.591 0.000) 0.835 1.495 ( -0.561 0.561 0.000) 0.793 1.529 ( 1.041 -1.041 0.000) 1.472 1.653 ( 0.347 -0.347 0.000) 0.491 1.688 ( 1.957 -1.957 0.000) 2.768 2.172 ( -1.741 1.741 0.000) 2.462 3.027 ( -0.860 0.860 0.000) 1.216 3.062 ( 0.617 -0.617 0.000) 0.872 3.103 ( 2.214 -2.214 0.000) 3.131 4.565 ( -1.549 1.549 0.000) 2.190 4.574 ( -2.618 2.618 0.000) 3.703 4.576 ( -1.172 1.172 0.000) 1.658 4.579 ( -1.157 1.157 0.000) 1.636 4.676 ( 1.194 -1.194 0.000) 1.689 5.043 ( -1.027 1.027 0.000) 1.452 7.034 ( 2.082 -2.082 0.000) 2.944 7.071 ( 3.057 -3.057 0.000) 4.323 8.902 ( -1.345 1.345 0.000) 1.902 8.918 ( -1.252 1.252 0.000) 1.771 8.959 ( 0.389 -0.389 0.000) 0.550 9.608 ( -0.317 0.317 0.000) 0.448 ======================= 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 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.000 0.000 13.846) 13.846 0.626 ( -0.000 0.000 13.846) 13.846 0.785 ( -0.000 0.000 1.340) 1.340 1.079 ( -0.000 0.000 21.219) 21.219 1.286 ( -0.000 0.000 13.801) 13.801 1.286 ( -0.000 0.000 13.801) 13.801 1.450 ( 0.000 -0.000 -2.395) 2.395 1.511 ( -0.000 0.000 0.961) 0.961 1.511 ( -0.000 0.000 0.961) 0.961 1.677 ( -0.000 0.000 1.810) 1.810 1.677 ( -0.000 0.000 1.810) 1.810 2.182 ( 0.000 -0.000 -1.231) 1.231 3.077 ( -0.000 0.000 1.305) 1.305 3.077 ( -0.000 0.000 1.305) 1.305 3.088 ( -0.000 0.000 1.543) 1.543 4.492 ( 0.000 -0.000 -3.793) 3.793 4.492 ( 0.000 -0.000 -3.793) 3.793 4.648 ( -0.000 0.000 1.662) 1.662 4.652 ( 0.000 -0.000 -0.394) 0.394 4.652 ( 0.000 -0.000 -0.394) 0.394 4.970 ( 0.000 -0.000 -3.861) 3.861 6.991 ( -0.000 0.000 0.009) 0.009 7.296 ( -0.000 0.000 12.754) 12.754 8.875 ( 0.000 -0.000 -2.102) 2.102 8.963 ( -0.000 0.000 0.486) 0.486 8.963 ( -0.000 0.000 0.486) 0.486 9.471 ( 0.000 -0.000 -6.545) 6.545 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -1.362 1.362 10.185) 10.366 0.825 ( -4.214 4.214 12.087) 13.476 0.915 ( -7.652 7.652 2.795) 11.177 1.306 ( -0.429 0.429 15.870) 15.882 1.381 ( 0.111 -0.111 3.595) 3.598 1.389 ( 0.066 -0.066 3.615) 3.616 1.453 ( -2.432 2.432 -0.189) 3.444 1.549 ( 0.165 -0.165 5.970) 5.975 1.556 ( -0.499 0.499 6.849) 6.885 1.702 ( 0.040 -0.040 2.544) 2.545 1.713 ( -0.881 0.881 2.335) 2.646 2.141 ( 2.255 -2.255 -1.801) 3.663 3.044 ( 2.558 -2.558 1.451) 3.898 3.103 ( -0.925 0.925 1.413) 1.926 3.144 ( -1.701 1.701 1.397) 2.782 4.449 ( 0.012 -0.012 -3.545) 3.545 4.450 ( -0.078 0.078 -3.876) 3.878 4.597 ( 2.844 -2.844 0.233) 4.028 4.630 ( 1.458 -1.458 -0.583) 2.142 4.692 ( -0.852 0.852 1.586) 1.992 4.941 ( -1.188 1.188 -4.192) 4.516 7.014 ( -1.964 1.964 0.005) 2.777 7.410 ( 2.916 -2.916 13.295) 13.920 8.849 ( 0.322 -0.322 -1.800) 1.856 8.950 ( 1.393 -1.393 0.961) 2.192 8.959 ( 0.900 -0.900 0.462) 1.353 9.438 ( -3.866 3.866 -7.977) 9.671 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -3.096 3.096 8.405) 9.477 1.042 ( -3.716 3.716 10.266) 11.533 1.109 ( -7.195 7.195 1.258) 10.252 1.315 ( 3.119 -3.119 -0.030) 4.411 1.388 ( -0.129 0.129 -2.128) 2.136 1.509 ( -2.525 2.525 2.871) 4.582 1.530 ( -4.433 4.433 3.302) 7.085 1.613 ( 0.989 -0.989 7.708) 7.834 1.646 ( -0.156 0.156 6.498) 6.502 1.723 ( 0.813 -0.813 2.567) 2.813 1.745 ( 0.513 -0.513 1.800) 1.940 2.046 ( 4.251 -4.251 -2.154) 6.386 3.009 ( 2.446 -2.446 2.345) 4.179 3.145 ( -1.363 1.363 1.346) 2.351 3.179 ( -0.609 0.609 -0.020) 0.861 4.416 ( -0.497 0.497 -3.212) 3.288 4.422 ( -0.638 0.638 -2.372) 2.537 4.546 ( 2.122 -2.122 0.796) 3.105 4.580 ( 2.319 -2.319 -0.620) 3.338 4.726 ( -0.418 0.418 2.101) 2.183 4.923 ( -1.344 1.344 -4.177) 4.589 7.071 ( -3.041 3.041 0.001) 4.301 7.451 ( 5.378 -5.378 10.552) 13.007 8.825 ( 0.262 -0.262 -1.182) 1.239 8.936 ( 1.498 -1.498 0.333) 2.144 8.942 ( 0.998 -0.998 2.681) 3.030 9.448 ( -5.031 5.031 -8.573) 11.141 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.331 0.331 6.034) 6.052 1.174 ( 3.442 -3.442 6.708) 8.288 1.234 ( -3.213 3.213 0.596) 4.583 1.246 ( 0.017 -0.017 0.045) 0.051 1.377 ( -2.310 2.310 -3.940) 5.119 1.576 ( -2.444 2.444 0.239) 3.464 1.606 ( 0.697 -0.697 2.581) 2.762 1.670 ( 3.723 -3.723 2.910) 6.016 1.672 ( -0.210 0.210 -2.354) 2.372 1.738 ( -1.022 1.022 1.577) 2.139 1.741 ( 0.417 -0.417 3.602) 3.650 1.921 ( 4.699 -4.699 -0.625) 6.675 2.992 ( 1.932 -1.932 3.410) 4.370 3.169 ( 0.437 -0.437 -1.884) 1.982 3.187 ( -1.082 1.082 1.116) 1.894 4.407 ( -1.362 1.362 -2.009) 2.783 4.428 ( -1.529 1.529 -0.914) 2.348 4.522 ( 1.173 -1.173 1.197) 2.046 4.523 ( 2.178 -2.178 -0.465) 3.115 4.753 ( 0.298 -0.298 2.319) 2.357 4.913 ( -1.798 1.798 -3.545) 4.363 7.137 ( -2.725 2.725 0.002) 3.853 7.408 ( 6.584 -6.584 5.921) 11.034 8.814 ( -0.138 0.138 -0.524) 0.559 8.904 ( 1.479 -1.479 0.163) 2.098 8.963 ( 0.810 -0.810 4.394) 4.541 9.468 ( -5.003 5.003 -7.787) 10.521 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 4.683 -4.683 1.214) 6.733 1.050 ( 8.079 -8.079 0.175) 11.427 1.295 ( -0.681 0.681 2.656) 2.825 1.305 ( -0.453 0.453 3.517) 3.575 1.384 ( -1.278 1.278 -3.527) 3.963 1.539 ( 5.544 -5.544 -4.361) 8.972 1.575 ( 5.097 -5.097 -0.504) 7.226 1.590 ( 3.481 -3.481 0.698) 4.973 1.625 ( 0.149 -0.149 1.899) 1.911 1.705 ( 2.969 -2.969 -3.163) 5.257 1.777 ( -0.665 0.665 1.092) 1.441 1.928 ( -3.551 3.551 2.245) 5.501 2.994 ( 1.217 -1.217 2.987) 3.447 3.129 ( 0.786 -0.786 -2.401) 2.647 3.209 ( 0.032 -0.032 0.559) 0.561 4.430 ( -2.033 2.033 -0.627) 2.942 4.463 ( -2.012 2.012 -0.061) 2.846 4.483 ( 0.928 -0.928 -0.164) 1.323 4.518 ( 0.134 -0.134 0.607) 0.635 4.759 ( 1.237 -1.237 1.739) 2.467 4.930 ( -2.424 2.424 -1.889) 3.914 7.181 ( -1.097 1.097 0.003) 1.552 7.305 ( 6.341 -6.341 1.930) 9.173 8.820 ( -0.693 0.693 -0.061) 0.982 8.880 ( 0.762 -0.762 0.033) 1.079 8.990 ( 1.014 -1.014 3.465) 3.750 9.500 ( -4.206 4.206 -4.679) 7.568 ======================= 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 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 9.382 -9.382 0.000) 13.267 0.904 ( 7.509 -7.509 0.000) 10.619 1.266 ( 5.214 -5.214 0.000) 7.374 1.298 ( 4.205 -4.205 0.000) 5.947 1.331 ( 9.992 -9.992 0.000) 14.131 1.356 ( 2.372 -2.372 0.000) 3.355 1.487 ( 1.614 -1.614 0.000) 2.283 1.505 ( 2.870 -2.870 0.000) 4.059 1.606 ( 2.229 -2.229 0.000) 3.152 1.659 ( 0.008 -0.008 0.000) 0.011 1.778 ( 1.242 -1.242 0.000) 1.757 2.035 ( -4.407 4.407 0.000) 6.232 2.998 ( 0.074 -0.074 0.000) 0.104 3.095 ( 0.825 -0.825 0.000) 1.166 3.196 ( 1.423 -1.423 0.000) 2.012 4.477 ( -2.306 2.306 0.000) 3.262 4.482 ( -0.864 0.864 0.000) 1.223 4.508 ( -1.970 1.970 0.000) 2.786 4.527 ( -0.697 0.697 0.000) 0.986 4.738 ( 1.499 -1.499 0.000) 2.120 4.972 ( -2.200 2.200 0.000) 3.112 7.181 ( 1.084 -1.084 0.000) 1.533 7.187 ( 5.027 -5.027 0.000) 7.109 8.841 ( -1.178 1.178 0.000) 1.666 8.875 ( -0.304 0.304 0.000) 0.430 8.988 ( 0.938 -0.938 0.000) 1.327 9.551 ( -2.684 2.684 0.000) 3.795 ======================= 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 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 0.000 1.137) 1.137 0.906 ( -0.000 0.000 11.553) 11.553 0.906 ( -0.000 0.000 11.553) 11.553 1.391 ( 0.000 -0.000 -2.291) 2.291 1.391 ( 0.000 -0.000 -2.291) 2.291 1.395 ( 0.000 -0.000 -2.397) 2.397 1.487 ( -0.000 0.000 15.667) 15.667 1.633 ( -0.000 0.000 6.019) 6.019 1.633 ( -0.000 0.000 6.019) 6.019 1.751 ( -0.000 0.000 6.186) 6.186 1.751 ( -0.000 0.000 6.186) 6.186 2.143 ( 0.000 -0.000 -2.435) 2.435 3.110 ( -0.000 0.000 1.537) 1.537 3.110 ( -0.000 0.000 1.537) 1.537 3.121 ( -0.000 0.000 1.339) 1.339 4.409 ( 0.000 -0.000 -3.526) 3.526 4.409 ( 0.000 -0.000 -3.526) 3.526 4.640 ( 0.000 -0.000 -0.621) 0.621 4.640 ( 0.000 -0.000 -0.621) 0.621 4.685 ( -0.000 0.000 1.505) 1.505 4.882 ( 0.000 -0.000 -3.805) 3.805 6.991 ( -0.000 0.000 0.008) 0.008 7.603 ( -0.000 0.000 14.233) 14.233 8.833 ( 0.000 -0.000 -1.496) 1.496 8.974 ( -0.000 0.000 0.441) 0.441 8.974 ( -0.000 0.000 0.441) 0.441 9.296 ( 0.000 -0.000 -8.958) 8.958 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -5.388 5.388 1.974) 7.871 1.047 ( -1.987 1.987 8.459) 8.914 1.067 ( -3.318 3.318 9.799) 10.865 1.347 ( 0.726 -0.726 -2.141) 2.374 1.352 ( 0.074 -0.074 -4.402) 4.403 1.402 ( -2.764 2.764 -3.858) 5.492 1.618 ( 1.527 -1.527 10.052) 10.281 1.680 ( -0.193 0.193 3.031) 3.044 1.682 ( -0.576 0.576 2.384) 2.519 1.810 ( 1.598 -1.598 6.279) 6.673 1.817 ( 1.051 -1.051 6.590) 6.755 2.090 ( 2.093 -2.093 -2.852) 4.111 3.087 ( 2.112 -2.112 2.304) 3.772 3.135 ( -0.824 0.824 1.292) 1.740 3.160 ( -0.972 0.972 -0.102) 1.378 4.375 ( -0.180 0.180 -2.691) 2.703 4.380 ( -0.579 0.579 -2.482) 2.613 4.602 ( 2.123 -2.123 0.273) 3.014 4.617 ( 1.457 -1.457 -0.510) 2.122 4.724 ( -1.465 1.465 1.228) 2.409 4.853 ( -0.786 0.786 -3.450) 3.625 7.014 ( -1.959 1.959 0.004) 2.770 7.693 ( 4.869 -4.869 11.098) 13.061 8.818 ( 0.184 -0.184 -0.939) 0.974 8.967 ( 0.954 -0.954 0.310) 1.384 8.982 ( -0.142 0.142 2.155) 2.165 9.242 ( -3.789 3.789 -9.254) 10.693 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -6.689 6.689 3.163) 9.975 1.158 ( -1.472 1.472 3.939) 4.455 1.227 ( -2.430 2.430 5.091) 6.143 1.300 ( -0.516 0.516 -4.883) 4.937 1.307 ( 2.490 -2.490 1.106) 3.690 1.447 ( -5.875 5.875 -4.130) 9.278 1.648 ( 2.052 -2.052 3.599) 4.623 1.692 ( 1.040 -1.040 0.009) 1.470 1.719 ( -1.191 1.191 1.055) 1.987 1.799 ( 3.938 -3.938 2.664) 6.173 1.842 ( 2.653 -2.653 4.960) 6.220 1.996 ( 3.517 -3.517 -2.345) 5.498 3.074 ( 1.935 -1.935 3.128) 4.156 3.155 ( 0.242 -0.242 -2.010) 2.039 3.171 ( -1.275 1.275 0.757) 1.956 4.363 ( -0.831 0.831 -1.348) 1.788 4.383 ( -1.443 1.443 -0.963) 2.257 4.566 ( 1.723 -1.723 0.671) 2.527 4.570 ( 2.309 -2.309 -0.283) 3.278 4.772 ( -1.149 1.149 2.227) 2.757 4.836 ( -1.178 1.178 -3.489) 3.867 7.071 ( -3.039 3.039 0.001) 4.298 7.635 ( 7.966 -7.966 4.970) 12.314 8.807 ( 0.036 -0.036 -0.417) 0.420 8.941 ( 1.571 -1.571 0.134) 2.226 9.027 ( 0.290 -0.290 4.702) 4.720 9.253 ( -6.159 6.159 -7.804) 11.695 ======================= 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 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 2.873 -2.873 0.000) 4.063 1.207 ( 5.436 -5.436 0.000) 7.687 1.258 ( -6.243 6.243 0.000) 8.829 1.296 ( -1.492 1.492 0.000) 2.110 1.307 ( -0.889 0.889 0.000) 1.258 1.551 ( -3.597 3.597 0.000) 5.086 1.625 ( 1.154 -1.154 0.000) 1.631 1.656 ( 1.455 -1.455 0.000) 2.058 1.703 ( 5.737 -5.737 0.000) 8.113 1.757 ( -1.523 1.523 0.000) 2.155 1.783 ( 5.037 -5.037 0.000) 7.123 1.919 ( 1.601 -1.601 0.000) 2.264 3.053 ( 2.051 -2.051 0.000) 2.900 3.127 ( 0.575 -0.575 0.000) 0.813 3.201 ( -0.990 0.990 0.000) 1.401 4.383 ( -1.670 1.670 0.000) 2.362 4.418 ( -1.986 1.986 0.000) 2.808 4.517 ( 2.129 -2.129 0.000) 3.011 4.538 ( 1.162 -1.162 0.000) 1.643 4.793 ( 0.845 -0.845 0.000) 1.195 4.857 ( -2.881 2.881 0.000) 4.075 7.137 ( -2.726 2.726 0.000) 3.855 7.479 ( 8.064 -8.064 0.000) 11.405 8.808 ( -0.321 0.321 0.000) 0.454 8.906 ( 1.529 -1.529 0.000) 2.163 9.037 ( 1.213 -1.213 0.000) 1.715 9.352 ( -6.301 6.301 0.000) 8.911 ======================= 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 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.000 0.000 0.439) 0.439 1.131 ( -0.000 0.000 8.837) 8.837 1.131 ( -0.000 0.000 8.837) 8.837 1.295 ( 0.000 -0.000 -6.016) 6.016 1.295 ( 0.000 -0.000 -6.016) 6.016 1.355 ( 0.000 -0.000 -1.029) 1.029 1.692 ( -0.000 0.000 0.884) 0.884 1.692 ( -0.000 0.000 0.884) 0.884 1.750 ( -0.000 0.000 7.387) 7.387 1.890 ( -0.000 0.000 3.984) 3.984 1.890 ( -0.000 0.000 3.984) 3.984 2.080 ( 0.000 -0.000 -2.721) 2.721 3.137 ( -0.000 0.000 0.768) 0.768 3.137 ( -0.000 0.000 0.768) 0.768 3.143 ( -0.000 0.000 0.524) 0.524 4.350 ( 0.000 -0.000 -1.522) 1.522 4.350 ( 0.000 -0.000 -1.522) 1.522 4.629 ( 0.000 -0.000 -0.286) 0.286 4.629 ( 0.000 -0.000 -0.286) 0.286 4.709 ( -0.000 0.000 0.605) 0.605 4.819 ( 0.000 -0.000 -1.622) 1.622 6.991 ( -0.000 0.000 0.003) 0.003 7.861 ( -0.000 0.000 7.356) 7.356 8.814 ( 0.000 -0.000 -0.316) 0.316 8.981 ( -0.000 0.000 0.177) 0.177 8.981 ( -0.000 0.000 0.177) 0.177 9.119 ( 0.000 -0.000 -5.505) 5.505 ======================= 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 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -6.345 6.345 0.000) 8.973 1.211 ( 0.474 -0.474 0.000) 0.670 1.233 ( -0.710 0.710 0.000) 1.004 1.235 ( -0.887 0.887 0.000) 1.254 1.275 ( -5.038 5.038 0.000) 7.125 1.347 ( 0.374 -0.374 0.000) 0.529 1.696 ( 0.090 -0.090 0.000) 0.128 1.704 ( -0.651 0.651 0.000) 0.921 1.749 ( 3.374 -3.374 0.000) 4.772 1.887 ( 2.259 -2.259 0.000) 3.194 1.910 ( 0.574 -0.574 0.000) 0.812 2.039 ( 2.040 -2.040 0.000) 2.885 3.130 ( 1.055 -1.055 0.000) 1.492 3.144 ( 0.175 -0.175 0.000) 0.248 3.151 ( -0.818 0.818 0.000) 1.156 4.344 ( -0.257 0.257 0.000) 0.363 4.351 ( -0.866 0.866 0.000) 1.225 4.606 ( 1.569 -1.569 0.000) 2.220 4.611 ( 1.456 -1.456 0.000) 2.059 4.740 ( -2.113 2.113 0.000) 2.989 4.810 ( 0.033 -0.033 0.000) 0.046 7.014 ( -1.957 1.957 0.000) 2.768 7.829 ( 6.128 -6.128 0.000) 8.666 8.808 ( 0.243 -0.243 0.000) 0.343 8.971 ( 0.976 -0.976 0.000) 1.380 9.052 ( -5.715 5.715 0.000) 8.083 9.081 ( 0.596 -0.596 0.000) 0.843 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 5.813 11.649) 13.019 0.731 ( -0.000 7.815 11.115) 13.587 0.979 ( -0.000 14.059 1.693) 14.161 1.142 ( -0.000 5.945 17.405) 18.393 1.285 ( -0.000 -0.037 12.208) 12.208 1.309 ( -0.000 1.896 11.025) 11.187 1.466 ( -0.000 1.153 -0.907) 1.467 1.498 ( -0.000 -0.906 1.300) 1.585 1.546 ( -0.000 2.687 0.757) 2.791 1.669 ( -0.000 -0.626 1.260) 1.407 1.720 ( -0.000 3.243 1.256) 3.478 2.135 ( 0.000 -3.950 -1.692) 4.297 3.023 ( 0.000 -2.153 0.584) 2.231 3.082 ( -0.000 0.411 1.181) 1.250 3.148 ( -0.000 2.717 1.801) 3.260 4.489 ( 0.000 -0.190 -3.564) 3.569 4.492 ( 0.000 -0.032 -3.867) 3.867 4.581 ( 0.000 -3.540 0.104) 3.542 4.588 ( 0.000 -4.103 0.530) 4.137 4.701 ( -0.000 1.930 1.157) 2.251 4.990 ( 0.000 0.631 -3.558) 3.613 7.039 ( -0.000 4.440 -0.147) 4.443 7.250 ( -0.000 -3.291 11.152) 11.627 8.865 ( 0.000 -0.862 -1.829) 2.022 8.912 ( 0.000 -2.928 0.460) 2.964 8.970 ( -0.000 0.595 0.612) 0.854 9.538 ( 0.000 3.453 -5.741) 6.699 ======================= 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 3.34e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.284 7.360 9.163) 11.757 0.936 ( -2.378 5.169 9.790) 11.323 1.163 ( -1.821 12.324 1.054) 12.503 1.310 ( 3.223 -0.368 3.351) 4.664 1.387 ( -1.413 0.587 3.672) 3.978 1.421 ( -2.382 3.194 9.335) 10.150 1.492 ( -3.985 0.719 0.720) 4.113 1.557 ( 1.301 1.344 6.546) 6.808 1.596 ( -0.621 3.083 3.593) 4.775 1.680 ( -0.996 -1.211 1.603) 2.242 1.758 ( 0.830 2.197 0.386) 2.380 2.048 ( 1.960 -5.771 -2.408) 6.553 2.996 ( 2.581 -1.363 1.328) 3.207 3.115 ( -2.328 0.469 1.187) 2.655 3.189 ( 0.216 1.732 0.836) 1.936 4.448 ( -0.118 -0.187 -3.507) 3.514 4.457 ( -0.092 0.755 -2.626) 2.734 4.530 ( 1.170 -3.148 0.031) 3.358 4.560 ( -0.097 -3.377 0.531) 3.420 4.726 ( 1.482 1.684 1.590) 2.749 4.959 ( -1.279 -0.120 -3.707) 3.924 7.098 ( -0.839 5.500 -0.464) 5.583 7.317 ( 1.776 -4.466 10.334) 11.397 8.836 ( 0.164 -0.729 -1.362) 1.553 8.894 ( -0.054 -1.958 1.264) 2.331 8.969 ( 2.926 0.835 0.755) 3.135 9.523 ( -3.868 2.102 -6.640) 7.966 ======================= 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 3.34e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 1.675 4.696 6.001) 7.802 1.090 ( 0.397 1.422 8.488) 8.615 1.259 ( 2.858 -0.860 -1.394) 3.294 1.267 ( 0.965 2.816 0.425) 3.007 1.412 ( -1.752 1.368 -1.072) 2.467 1.527 ( -4.081 0.543 -0.532) 4.151 1.581 ( 2.539 0.286 1.815) 3.134 1.625 ( -5.443 2.609 5.162) 7.943 1.682 ( 2.360 -0.357 5.976) 6.435 1.703 ( -1.367 1.768 -1.581) 2.738 1.765 ( 1.276 2.263 1.765) 3.141 1.921 ( 4.039 -6.075 -1.642) 7.477 2.974 ( 3.107 -0.422 2.432) 3.969 3.159 ( -2.205 0.374 0.893) 2.409 3.195 ( 0.761 0.390 -0.619) 1.055 4.420 ( -1.394 -0.080 -2.700) 3.040 4.457 ( -0.297 2.406 -1.102) 2.663 4.487 ( 0.031 -3.208 -0.276) 3.220 4.534 ( 1.677 -1.276 1.408) 2.534 4.742 ( 1.542 0.742 1.686) 2.402 4.937 ( -2.335 -0.242 -3.310) 4.058 7.152 ( -0.961 2.954 -0.863) 3.224 7.342 ( 4.344 -2.555 7.685) 9.190 8.819 ( -0.120 -0.282 -0.705) 0.769 8.897 ( 0.420 -0.808 2.036) 2.231 8.948 ( 3.595 0.554 1.343) 3.878 9.519 ( -6.181 0.652 -6.936) 9.313 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.000 6.371 7.177) 9.596 0.968 ( -0.000 4.740 10.228) 11.273 1.036 ( -0.000 10.867 4.289) 11.683 1.354 ( 0.000 -1.590 -1.795) 2.398 1.423 ( -0.000 1.524 -0.236) 1.542 1.431 ( 0.000 1.287 -2.748) 3.034 1.482 ( -0.000 0.478 11.271) 11.281 1.630 ( -0.000 -0.672 7.167) 7.199 1.637 ( -0.000 0.728 5.166) 5.217 1.739 ( -0.000 -1.014 7.007) 7.079 1.753 ( -0.000 0.748 2.004) 2.139 2.093 ( 0.000 -4.431 -2.250) 4.969 3.054 ( 0.000 -2.251 2.189) 3.140 3.112 ( -0.000 0.165 1.428) 1.438 3.175 ( -0.000 2.138 0.412) 2.177 4.408 ( 0.000 -0.058 -3.527) 3.528 4.417 ( 0.000 0.883 -2.855) 2.989 4.577 ( 0.000 -3.919 -0.358) 3.935 4.602 ( 0.000 -2.617 0.837) 2.747 4.728 ( -0.000 2.193 1.171) 2.487 4.900 ( 0.000 0.965 -4.231) 4.340 7.037 ( -0.000 3.994 -0.073) 3.994 7.519 ( -0.000 -6.447 12.355) 13.935 8.828 ( 0.000 -0.429 -1.361) 1.427 8.937 ( 0.000 -2.271 1.902) 2.962 8.983 ( -0.000 0.837 0.555) 1.004 9.370 ( 0.000 4.670 -9.132) 10.257 ======================= 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 3.34e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.524 7.142 7.282) 10.213 1.133 ( -2.465 3.952 7.168) 8.548 1.193 ( -1.328 8.611 2.301) 9.011 1.306 ( 2.326 -2.083 -1.204) 3.347 1.376 ( 2.525 1.043 -3.430) 4.385 1.469 ( -5.483 1.773 -2.625) 6.332 1.562 ( -2.056 -2.888 2.780) 4.505 1.675 ( 0.016 0.349 1.822) 1.855 1.695 ( 0.075 -1.499 6.039) 6.222 1.763 ( 1.304 0.429 0.968) 1.680 1.806 ( 2.640 -0.190 7.009) 7.492 2.000 ( 1.895 -5.652 -2.171) 6.344 3.048 ( 2.587 -1.129 3.149) 4.229 3.142 ( -2.124 0.160 1.058) 2.378 3.185 ( 0.348 0.821 -1.192) 1.489 4.377 ( -0.809 0.015 -2.568) 2.692 4.412 ( -0.312 2.319 -1.493) 2.776 4.526 ( 0.192 -4.070 -0.310) 4.086 4.586 ( 1.861 -1.223 1.596) 2.740 4.759 ( 0.321 1.427 1.414) 2.035 4.870 ( -1.585 0.402 -4.024) 4.344 7.091 ( -1.145 4.430 -0.213) 4.581 7.536 ( 3.663 -7.415 8.411) 11.796 8.812 ( -0.029 -0.254 -0.779) 0.819 8.945 ( 1.283 -0.929 2.986) 3.380 8.990 ( 1.644 0.651 1.638) 2.411 9.340 ( -4.878 3.548 -9.272) 11.061 ======================= 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 3.34e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 5.111 0.152 4.369) 6.726 1.214 ( 5.887 -4.404 -0.784) 7.394 1.254 ( -1.709 2.991 4.225) 5.452 1.295 ( -0.273 2.735 2.305) 3.587 1.346 ( -0.986 4.139 -4.237) 6.005 1.513 ( -4.768 -5.369 -0.047) 7.180 1.552 ( -5.169 -1.259 -3.490) 6.363 1.665 ( 3.411 -0.205 -0.321) 3.432 1.713 ( 1.491 -2.498 2.156) 3.621 1.775 ( 2.121 1.452 1.585) 3.020 1.815 ( 5.466 0.129 1.778) 5.750 1.915 ( 1.232 -1.322 0.460) 1.864 3.043 ( 2.971 -0.699 3.187) 4.412 3.147 ( 0.645 -0.298 -2.137) 2.252 3.190 ( -1.622 0.352 0.427) 1.713 4.374 ( -2.192 0.285 -1.154) 2.493 4.440 ( -0.643 3.489 -0.378) 3.568 4.480 ( -0.381 -3.760 -0.221) 3.785 4.568 ( 3.127 0.340 1.184) 3.361 4.780 ( 0.671 -0.364 1.707) 1.869 4.863 ( -3.237 0.991 -2.869) 4.437 7.140 ( -1.528 1.574 -0.261) 2.209 7.476 ( 7.046 -3.824 3.607) 8.791 8.808 ( -0.382 0.121 -0.249) 0.471 8.930 ( 3.749 0.307 0.594) 3.808 9.010 ( 0.735 -1.048 3.562) 3.785 9.357 ( -7.921 2.303 -6.119) 10.271 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 8.526 -7.609 0.000) 11.428 1.068 ( 7.661 -3.708 0.000) 8.511 1.281 ( -0.101 -7.041 -0.000) 7.042 1.325 ( -1.500 0.969 -0.000) 1.786 1.387 ( 0.898 4.453 0.000) 4.542 1.470 ( -2.494 -4.989 -0.000) 5.578 1.535 ( 4.719 -2.810 0.000) 5.492 1.626 ( 1.245 -1.175 0.000) 1.712 1.675 ( 1.721 -2.066 -0.000) 2.689 1.715 ( 10.704 0.367 0.000) 10.710 1.781 ( 0.088 -0.901 -0.000) 0.905 1.966 ( -1.932 5.958 0.000) 6.263 3.028 ( 2.541 -0.034 0.000) 2.541 3.117 ( 1.089 -0.351 0.000) 1.144 3.206 ( -0.604 -0.627 -0.000) 0.871 4.404 ( -3.335 0.411 -0.000) 3.360 4.453 ( -1.295 -2.440 -0.000) 2.762 4.488 ( -0.665 3.965 0.000) 4.020 4.553 ( 2.452 1.577 0.000) 2.915 4.768 ( 1.170 -1.471 -0.000) 1.879 4.902 ( -3.938 1.019 -0.000) 4.068 7.141 ( -1.322 -3.899 -0.000) 4.117 7.395 ( 9.595 2.549 0.000) 9.928 8.817 ( -0.896 0.501 -0.000) 1.027 8.901 ( 2.776 0.823 0.000) 2.896 9.008 ( 0.853 -1.325 -0.000) 1.576 9.428 ( -8.004 0.237 -0.000) 8.007 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.000 11.443 1.129) 11.498 1.173 ( -0.000 3.269 6.684) 7.441 1.174 ( -0.000 3.364 8.473) 9.116 1.301 ( -0.000 0.458 -3.342) 3.373 1.336 ( -0.000 3.237 -6.016) 6.832 1.361 ( -0.000 0.628 -2.537) 2.613 1.667 ( -0.000 -6.420 4.770) 7.998 1.683 ( -0.000 -0.427 0.677) 0.801 1.724 ( -0.000 1.853 0.698) 1.980 1.839 ( -0.000 -4.120 4.757) 6.293 1.889 ( 0.000 -0.034 4.124) 4.124 2.035 ( -0.000 -3.933 -2.669) 4.753 3.111 ( -0.000 -1.096 2.766) 2.975 3.137 ( -0.000 0.008 0.729) 0.729 3.162 ( -0.000 0.647 -1.544) 1.674 4.350 ( -0.000 -0.011 -1.509) 1.509 4.371 ( -0.000 1.920 -1.170) 2.249 4.570 ( -0.000 -4.056 -0.235) 4.063 4.623 ( -0.000 -0.475 0.810) 0.939 4.747 ( -0.000 2.196 0.513) 2.255 4.823 ( 0.000 0.184 -2.278) 2.286 7.036 ( -0.000 3.788 -0.021) 3.788 7.737 ( 0.000 -9.337 5.970) 11.083 8.808 ( 0.000 -0.296 -0.460) 0.547 8.992 ( -0.000 1.000 0.224) 1.025 9.008 ( -0.000 0.713 4.954) 5.005 9.163 ( -0.000 3.889 -8.927) 9.737 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -2.686 13.009 0.000) 13.283 1.236 ( -1.010 -0.131 -0.000) 1.018 1.236 ( 5.619 1.717 0.000) 5.875 1.287 ( -0.075 2.670 0.000) 2.672 1.332 ( 2.245 -0.948 0.000) 2.437 1.396 ( -8.304 4.679 -0.000) 9.531 1.597 ( -1.368 -10.046 -0.000) 10.139 1.684 ( 0.574 0.135 0.000) 0.590 1.753 ( 0.445 3.225 0.000) 3.256 1.805 ( 2.174 -5.038 -0.000) 5.488 1.893 ( 3.374 -0.486 0.000) 3.409 1.963 ( 1.396 -4.196 -0.000) 4.422 3.108 ( 2.712 -0.835 0.000) 2.838 3.139 ( 0.372 -0.161 0.000) 0.405 3.165 ( -2.226 0.428 -0.000) 2.267 4.347 ( -1.044 0.121 -0.000) 1.051 4.395 ( -0.444 2.988 0.000) 3.021 4.522 ( -0.077 -4.306 -0.000) 4.307 4.609 ( 2.970 0.076 0.000) 2.971 4.789 ( -2.649 1.931 -0.000) 3.278 4.805 ( 0.282 -0.437 -0.000) 0.520 7.088 ( -1.238 4.099 0.000) 4.282 7.637 ( 4.544 -8.861 -0.000) 9.959 8.804 ( -0.098 -0.093 -0.000) 0.135 8.974 ( 4.304 0.896 0.000) 4.397 9.057 ( 0.493 -1.461 -0.000) 1.541 9.186 ( -7.314 4.995 -0.000) 8.857 ======================= 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 3.34e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 4.144 4.281) 5.959 1.241 ( 0.000 1.777 7.733) 7.934 1.271 ( -0.000 7.154 -0.241) 7.158 1.313 ( -0.000 0.652 1.274) 1.431 1.380 ( -0.000 -3.114 -2.692) 4.116 1.391 ( -0.000 3.860 -4.396) 5.850 1.477 ( 0.000 -7.434 -3.927) 8.407 1.704 ( -0.000 3.038 0.805) 3.143 1.731 ( 0.000 -3.746 4.172) 5.607 1.789 ( -0.000 1.564 0.060) 1.565 1.889 ( -0.000 0.033 4.265) 4.265 1.934 ( -0.000 -3.524 -1.019) 3.668 3.098 ( 0.000 -0.048 3.504) 3.504 3.138 ( -0.000 0.014 0.596) 0.596 3.169 ( -0.000 0.035 -2.594) 2.594 4.349 ( -0.000 -0.055 -1.397) 1.398 4.433 ( 0.000 3.598 -0.490) 3.631 4.476 ( -0.000 -4.196 -0.341) 4.209 4.614 ( -0.000 -0.314 2.328) 2.349 4.787 ( -0.000 1.318 0.474) 1.401 4.818 ( 0.000 -0.712 -2.896) 2.982 7.123 ( -0.000 2.388 -0.406) 2.422 7.561 ( -0.000 -3.802 4.452) 5.854 8.804 ( -0.000 -0.099 -0.322) 0.336 8.999 ( 0.000 -1.083 5.663) 5.766 9.022 ( -0.000 1.587 0.345) 1.624 9.232 ( -0.000 1.041 -8.446) 8.510 =================== 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 11.562 11.562 11.562 0.000 -0.000 -0.000 3/19683 20.0 5.172 5.172 5.172 0.000 -0.000 -0.000 3/19683 30.0 3.325 3.325 3.325 0.000 -0.000 -0.000 3/19683 40.0 2.409 2.409 2.409 0.000 -0.000 -0.000 3/19683 50.0 1.888 1.888 1.888 0.000 -0.000 -0.000 3/19683 60.0 1.558 1.558 1.558 0.000 -0.000 -0.000 3/19683 70.0 1.332 1.332 1.332 0.000 -0.000 -0.000 3/19683 80.0 1.168 1.168 1.168 0.000 -0.000 -0.000 3/19683 90.0 1.042 1.042 1.042 0.000 -0.000 -0.000 3/19683 100.0 0.943 0.943 0.943 0.000 -0.000 -0.000 3/19683 110.0 0.862 0.862 0.862 0.000 -0.000 -0.000 3/19683 120.0 0.795 0.795 0.795 0.000 -0.000 -0.000 3/19683 130.0 0.739 0.739 0.739 0.000 -0.000 -0.000 3/19683 140.0 0.690 0.690 0.690 0.000 -0.000 -0.000 3/19683 150.0 0.647 0.647 0.647 0.000 -0.000 -0.000 3/19683 160.0 0.610 0.610 0.610 0.000 -0.000 -0.000 3/19683 170.0 0.577 0.577 0.577 0.000 -0.000 -0.000 3/19683 180.0 0.547 0.547 0.547 0.000 -0.000 -0.000 3/19683 190.0 0.521 0.521 0.521 0.000 -0.000 -0.000 3/19683 200.0 0.496 0.496 0.496 0.000 -0.000 -0.000 3/19683 210.0 0.475 0.475 0.475 0.000 -0.000 -0.000 3/19683 220.0 0.454 0.454 0.454 0.000 -0.000 -0.000 3/19683 230.0 0.436 0.436 0.436 0.000 -0.000 -0.000 3/19683 240.0 0.419 0.419 0.419 0.000 -0.000 -0.000 3/19683 250.0 0.403 0.403 0.403 0.000 -0.000 -0.000 3/19683 260.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/19683 270.0 0.375 0.375 0.375 0.000 -0.000 -0.000 3/19683 280.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/19683 290.0 0.351 0.351 0.351 0.000 -0.000 -0.000 3/19683 300.0 0.340 0.340 0.340 0.000 -0.000 -0.000 3/19683 310.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/19683 320.0 0.320 0.320 0.320 0.000 -0.000 -0.000 3/19683 330.0 0.310 0.310 0.310 0.000 -0.000 -0.000 3/19683 340.0 0.302 0.302 0.302 0.000 -0.000 -0.000 3/19683 350.0 0.293 0.293 0.293 0.000 -0.000 -0.000 3/19683 360.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/19683 370.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/19683 380.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/19683 390.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/19683 400.0 0.258 0.258 0.258 0.000 -0.000 -0.000 3/19683 410.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/19683 420.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/19683 430.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/19683 440.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/19683 450.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/19683 460.0 0.226 0.226 0.226 0.000 -0.000 -0.000 3/19683 470.0 0.221 0.221 0.221 0.000 -0.000 -0.000 3/19683 480.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/19683 490.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/19683 500.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/19683 510.0 0.204 0.204 0.204 0.000 -0.000 -0.000 3/19683 520.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/19683 530.0 0.197 0.197 0.197 0.000 -0.000 -0.000 3/19683 540.0 0.193 0.193 0.193 0.000 -0.000 -0.000 3/19683 550.0 0.190 0.190 0.190 0.000 -0.000 -0.000 3/19683 560.0 0.187 0.187 0.187 0.000 -0.000 -0.000 3/19683 570.0 0.183 0.183 0.183 0.000 -0.000 -0.000 3/19683 580.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/19683 590.0 0.177 0.177 0.177 0.000 -0.000 -0.000 3/19683 600.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/19683 610.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/19683 620.0 0.169 0.169 0.169 0.000 -0.000 -0.000 3/19683 630.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/19683 640.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/19683 650.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/19683 660.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/19683 670.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/19683 680.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/19683 690.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/19683 700.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/19683 710.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/19683 720.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/19683 730.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/19683 740.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/19683 750.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/19683 760.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/19683 770.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/19683 780.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/19683 790.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/19683 800.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/19683 810.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/19683 820.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/19683 830.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/19683 840.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/19683 850.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/19683 860.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/19683 870.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/19683 880.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/19683 890.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/19683 900.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/19683 910.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/19683 920.0 0.115 0.115 0.115 0.000 -0.000 -0.000 3/19683 930.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/19683 940.0 0.113 0.113 0.113 0.000 -0.000 -0.000 3/19683 950.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/19683 960.0 0.110 0.110 0.110 0.000 -0.000 -0.000 3/19683 970.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/19683 980.0 0.108 0.108 0.108 0.000 -0.000 -0.000 3/19683 990.0 0.107 0.107 0.107 0.000 -0.000 -0.000 3/19683 1000.0 0.106 0.106 0.106 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 05:18:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|