----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:26:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.151005940000000 4.151005940000000 4.151005940000000 b 4.151005940000000 -4.151005940000000 4.151005940000000 c 4.151005940000000 4.151005940000000 -4.151005940000000 Atomic positions (fractional): *1 O 0.72935141802864 0.72935141802864 0.00000000000000 15.999 2 O 0.00000000000000 0.72935141802864 0.72935141802864 15.999 3 O 0.00000000000000 0.27064858197136 0.27064858197136 15.999 4 O 0.72935141802864 0.00000000000000 0.72935141802864 15.999 5 O 0.27064858197136 0.00000000000000 0.27064858197136 15.999 6 O 0.27064858197136 0.27064858197136 0.00000000000000 15.999 *7 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 8 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 11 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 *13 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *14 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 16 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 *17 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 18 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 19 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 20 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.302011880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302011880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.302011880000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.72935141802864 15.999 > 1 2 O 0.72935141802864 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.27064858197136 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.72935141802864 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.27064858197136 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.27064858197136 15.999 > 6 *7 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 7 8 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 10 11 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 11 12 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.22935141802864 15.999 > 1 14 O 0.22935141802864 0.50000000000000 0.50000000000000 15.999 > 2 15 O 0.77064858197136 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.22935141802864 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.77064858197136 0.50000000000000 15.999 > 5 18 O 0.50000000000000 0.50000000000000 0.77064858197136 15.999 > 6 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 7 20 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 22 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 10 23 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 11 24 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 *25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 13 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 13 *27 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 14 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 15 29 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 16 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 14 31 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 15 32 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 16 *33 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 17 34 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 18 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 19 36 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 20 37 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 17 38 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 18 39 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 19 40 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.302011880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302011880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.302011880000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.72935141802864 15.999 > 1 2 O 0.72935141802864 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.27064858197136 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.72935141802864 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.27064858197136 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.27064858197136 15.999 > 6 *7 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 7 8 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 10 11 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 11 12 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.22935141802864 15.999 > 1 14 O 0.22935141802864 0.50000000000000 0.50000000000000 15.999 > 2 15 O 0.77064858197136 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.22935141802864 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.77064858197136 0.50000000000000 15.999 > 5 18 O 0.50000000000000 0.50000000000000 0.77064858197136 15.999 > 6 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 7 20 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 22 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 10 23 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 11 24 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 *25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 13 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 13 *27 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 14 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 15 29 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 16 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 14 31 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 15 32 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 16 *33 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 17 34 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 18 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 19 36 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 20 37 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 17 38 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 18 39 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 19 40 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 -------------------------- Born effective charges -------------------------- 1 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 2 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 3 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 4 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 5 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 6 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 7 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 8 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 9 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 10 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 11 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 12 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 13 Na 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 14 Sb 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 15 Sb 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 16 Sb 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 17 Ba 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 18 Ba 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 19 Ba 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 20 Ba 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 4335/4335 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 127 Number of blocks in projector: 127 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: 93 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (127, 118), data: False |-- (34, 33), data: True |-- (93, 85), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.026 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 4335/4335 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 127 Number of blocks in projector: 127 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: 93 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (127, 118), data: False |-- (34, 33), data: True |-- (93, 85), 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 2026-01-07 21:26:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:26:51]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.151005940000000 4.151005940000000 4.151005940000000 b 4.151005940000000 -4.151005940000000 4.151005940000000 c 4.151005940000000 4.151005940000000 -4.151005940000000 Atomic positions (fractional): 1 O 0.72935141802864 0.72935141802864 0.00000000000000 15.999 2 O 0.00000000000000 0.72935141802864 0.72935141802864 15.999 3 O 0.00000000000000 0.27064858197136 0.27064858197136 15.999 4 O 0.72935141802864 0.00000000000000 0.72935141802864 15.999 5 O 0.27064858197136 0.00000000000000 0.27064858197136 15.999 6 O 0.27064858197136 0.27064858197136 0.00000000000000 15.999 7 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 8 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 11 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 13 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 14 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 16 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 17 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 18 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 19 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 20 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.302011880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302011880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.302011880000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.72935141802864 15.999 > 1 2 O 0.72935141802864 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.27064858197136 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.72935141802864 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.27064858197136 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.27064858197136 15.999 > 6 7 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 7 8 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 10 11 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 11 12 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.22935141802864 15.999 > 1 14 O 0.22935141802864 0.50000000000000 0.50000000000000 15.999 > 2 15 O 0.77064858197136 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.22935141802864 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.77064858197136 0.50000000000000 15.999 > 5 18 O 0.50000000000000 0.50000000000000 0.77064858197136 15.999 > 6 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 7 20 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 22 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 10 23 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 11 24 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 27 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 28 29 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 29 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 27 31 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 28 32 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 29 33 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 33 34 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 34 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 35 36 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 36 37 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 33 38 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 34 39 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 35 40 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 -------------------------- Born effective charges -------------------------- 1 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 2 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 3 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 4 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 5 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 6 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 7 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 8 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 9 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 10 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 11 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 12 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 13 Na 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 14 Sb 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 15 Sb 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 16 Sb 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 17 Ba 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 18 Ba 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 19 Ba 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 20 Ba 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 ---------------------------------------------------------------------------- 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[ 7, 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[ 27, 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[ 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: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) 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 2026-01-07 21:26:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:26:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.151005940000000 4.151005940000000 4.151005940000000 b 4.151005940000000 -4.151005940000000 4.151005940000000 c 4.151005940000000 4.151005940000000 -4.151005940000000 Atomic positions (fractional): 1 O 0.72935141802864 0.72935141802864 0.00000000000000 15.999 2 O 0.00000000000000 0.72935141802864 0.72935141802864 15.999 3 O 0.00000000000000 0.27064858197136 0.27064858197136 15.999 4 O 0.72935141802864 0.00000000000000 0.72935141802864 15.999 5 O 0.27064858197136 0.00000000000000 0.27064858197136 15.999 6 O 0.27064858197136 0.27064858197136 0.00000000000000 15.999 7 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 8 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 11 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 13 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 14 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 16 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 17 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 18 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 19 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 20 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.302011880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302011880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.302011880000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.72935141802864 15.999 > 1 2 O 0.72935141802864 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.27064858197136 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.72935141802864 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.27064858197136 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.27064858197136 15.999 > 6 7 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 7 8 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 10 11 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 11 12 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 12 13 O 0.50000000000000 0.50000000000000 0.22935141802864 15.999 > 1 14 O 0.22935141802864 0.50000000000000 0.50000000000000 15.999 > 2 15 O 0.77064858197136 0.50000000000000 0.50000000000000 15.999 > 3 16 O 0.50000000000000 0.22935141802864 0.50000000000000 15.999 > 4 17 O 0.50000000000000 0.77064858197136 0.50000000000000 15.999 > 5 18 O 0.50000000000000 0.50000000000000 0.77064858197136 15.999 > 6 19 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 7 20 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 22 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 10 23 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 11 24 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 27 28 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 28 29 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 29 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 27 31 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 28 32 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 29 33 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 33 34 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 34 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 35 36 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 36 37 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 33 38 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 34 39 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 35 40 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 0.0000000 0.0000000 0.0000000 4.4074329 -------------------------- Born effective charges -------------------------- 1 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 2 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 3 O -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 4 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 5 O -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 0.0000000 0.0000000 0.0000000 -2.0436931 6 O -2.0436931 0.0000000 0.0000000 0.0000000 -2.0436931 0.0000000 0.0000000 0.0000000 -1.9592436 7 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 8 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 9 O -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 10 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 11 O -1.6830331 0.0000000 0.0000000 0.0000000 -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 12 O -3.9454490 0.0000000 0.0000000 0.0000000 -1.6830331 0.0000000 0.0000000 0.0000000 -1.6830331 13 Na 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 0.0000000 0.0000000 0.0000000 1.2292822 14 Sb 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 15 Sb 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 3.3103782 16 Sb 3.3103782 0.0000000 0.0000000 0.0000000 5.5975464 0.0000000 0.0000000 0.0000000 5.5975464 17 Ba 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 -0.2086295 -0.2086295 -0.2086295 2.7453842 18 Ba 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 19 Ba 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 0.2086295 -0.2086295 0.2086295 2.7453842 20 Ba 2.7453842 0.2086295 0.2086295 0.2086295 2.7453842 -0.2086295 0.2086295 -0.2086295 2.7453842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) 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: 0.63, Number of G-points: 321, Lambda: 0.14 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-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 1.844 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.269 ( 0.000 0.000 0.000) 0.000 9.269 ( 0.000 0.000 0.000) 0.000 9.269 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 11.462 ( 0.000 0.000 0.000) 0.000 11.462 ( 0.000 0.000 0.000) 0.000 11.462 ( 0.000 0.000 0.000) 0.000 14.520 ( 0.000 0.000 0.000) 0.000 16.518 ( 0.000 0.000 0.000) 0.000 16.518 ( 0.000 0.000 0.000) 0.000 16.518 ( 0.000 0.000 0.000) 0.000 17.543 ( 0.000 0.000 0.000) 0.000 17.543 ( 0.000 0.000 0.000) 0.000 21.713 ( 0.000 0.000 0.000) 0.000 21.713 ( 0.000 0.000 0.000) 0.000 21.979 ( 0.000 0.000 0.000) 0.000 22.414 ( 0.000 0.000 0.000) 0.000 22.414 ( 0.000 0.000 0.000) 0.000 22.414 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 22.816 22.816) 32.266 0.658 ( 0.000 23.715 23.715) 33.538 1.061 ( 0.000 38.292 38.292) 54.153 1.874 ( 0.000 2.138 2.138) 3.024 2.750 ( 0.000 -0.710 -0.710) 1.004 2.767 ( 0.000 0.467 0.467) 0.660 2.770 ( 0.000 0.297 0.297) 0.420 2.779 ( 0.000 1.141 1.141) 1.614 2.889 ( 0.000 1.903 1.903) 2.691 2.926 ( 0.000 0.156 0.156) 0.221 2.932 ( 0.000 0.753 0.753) 1.065 2.967 ( 0.000 2.809 2.809) 3.972 3.162 ( 0.000 3.749 3.749) 5.302 3.182 ( 0.000 5.075 5.075) 7.177 3.280 ( 0.000 11.734 11.734) 16.594 3.749 ( 0.000 -0.832 -0.832) 1.176 3.836 ( 0.000 5.588 5.588) 7.902 4.130 ( 0.000 2.433 2.433) 3.441 4.649 ( 0.000 -1.312 -1.312) 1.856 4.712 ( 0.000 3.130 3.130) 4.426 4.881 ( 0.000 4.277 4.277) 6.049 5.942 ( 0.000 -11.952 -11.952) 16.903 5.998 ( 0.000 -7.668 -7.668) 10.845 6.035 ( 0.000 -4.109 -4.109) 5.811 6.177 ( 0.000 -5.094 -5.094) 7.205 6.281 ( 0.000 4.368 4.368) 6.177 6.333 ( 0.000 -6.402 -6.402) 9.054 6.399 ( 0.000 -3.462 -3.462) 4.896 6.402 ( 0.000 -4.820 -4.820) 6.816 6.805 ( 0.000 -1.055 -1.055) 1.493 6.962 ( 0.000 8.088 8.088) 11.438 6.973 ( 0.000 7.907 7.907) 11.182 7.304 ( 0.000 6.850 6.850) 9.688 7.459 ( 0.000 0.535 0.535) 0.757 7.492 ( 0.000 2.332 2.332) 3.297 9.023 ( 0.000 -2.515 -2.515) 3.557 9.088 ( 0.000 -8.152 -8.152) 11.528 9.146 ( 0.000 -3.844 -3.844) 5.436 9.193 ( 0.000 -5.420 -5.420) 7.665 9.324 ( 0.000 0.123 0.123) 0.174 9.386 ( 0.000 5.016 5.016) 7.094 10.098 ( 0.000 -6.958 -6.958) 9.840 10.140 ( 0.000 -3.900 -3.900) 5.515 10.188 ( 0.000 -0.785 -0.785) 1.110 11.416 ( 0.000 -3.300 -3.300) 4.666 11.450 ( 0.000 -0.199 -0.199) 0.282 11.477 ( 0.000 1.118 1.118) 1.581 11.622 ( 0.000 4.258 4.258) 6.021 14.581 ( 0.000 4.456 4.456) 6.302 16.437 ( 0.000 -5.694 -5.694) 8.052 16.519 ( 0.000 0.063 0.063) 0.089 17.499 ( 0.000 -3.226 -3.226) 4.562 17.623 ( 0.000 5.442 5.442) 7.697 18.144 ( 0.000 -0.554 -0.554) 0.783 21.711 ( 0.000 -0.114 -0.114) 0.161 21.722 ( 0.000 0.690 0.690) 0.976 21.963 ( 0.000 -1.136 -1.136) 1.606 22.391 ( 0.000 -1.693 -1.693) 2.395 22.422 ( 0.000 0.600 0.600) 0.848 23.085 ( 0.000 2.326 2.326) 3.290 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 19.890 19.890) 28.129 1.250 ( 0.000 20.254 20.254) 28.644 1.951 ( 0.000 3.458 3.458) 4.890 2.001 ( 0.000 30.549 30.549) 43.203 2.724 ( 0.000 -1.144 -1.144) 1.617 2.741 ( 0.000 -2.828 -2.828) 3.999 2.786 ( 0.000 0.930 0.930) 1.315 2.803 ( 0.000 0.376 0.376) 0.531 2.954 ( 0.000 2.106 2.106) 2.978 2.972 ( 0.000 4.531 4.531) 6.408 2.983 ( 0.000 2.896 2.896) 4.096 3.067 ( 0.000 4.392 4.392) 6.212 3.313 ( 0.000 7.480 7.480) 10.578 3.377 ( 0.000 9.404 9.404) 13.299 3.683 ( 0.000 17.189 17.189) 24.308 3.718 ( 0.000 -1.357 -1.357) 1.919 4.048 ( 0.000 9.906 9.906) 14.009 4.220 ( 0.000 4.323 4.323) 6.113 4.601 ( 0.000 -2.107 -2.107) 2.980 4.814 ( 0.000 4.011 4.011) 5.672 5.047 ( 0.000 7.823 7.823) 11.064 5.509 ( 0.000 -18.303 -18.303) 25.884 5.684 ( 0.000 -14.858 -14.858) 21.012 5.877 ( 0.000 -7.457 -7.457) 10.545 5.885 ( 0.000 -15.638 -15.638) 22.116 6.190 ( 0.000 -5.599 -5.599) 7.918 6.337 ( 0.000 -0.582 -0.582) 0.823 6.367 ( 0.000 0.443 0.443) 0.627 6.466 ( 0.000 9.081 9.081) 12.843 6.753 ( 0.000 -2.469 -2.469) 3.492 7.186 ( 0.000 8.381 8.381) 11.852 7.194 ( 0.000 8.428 8.428) 11.919 7.500 ( 0.000 2.621 2.621) 3.707 7.507 ( 0.000 7.531 7.531) 10.651 7.557 ( 0.000 2.228 2.228) 3.150 8.822 ( 0.000 -11.706 -11.706) 16.555 8.929 ( 0.000 -4.349 -4.349) 6.150 9.002 ( 0.000 -8.384 -8.384) 11.857 9.054 ( 0.000 -2.978 -2.978) 4.211 9.250 ( 0.000 -5.783 -5.783) 8.178 9.526 ( 0.000 5.354 5.354) 7.572 9.861 ( 0.000 -9.998 -9.998) 14.140 10.026 ( 0.000 -3.878 -3.878) 5.484 10.151 ( 0.000 -1.995 -1.995) 2.821 11.295 ( 0.000 -5.521 -5.521) 7.809 11.458 ( 0.000 0.679 0.679) 0.961 11.519 ( 0.000 1.876 1.876) 2.653 11.744 ( 0.000 4.501 4.501) 6.366 14.750 ( 0.000 7.912 7.912) 11.189 16.239 ( 0.000 -8.721 -8.721) 12.333 16.521 ( 0.000 0.095 0.095) 0.134 17.384 ( 0.000 -4.962 -4.962) 7.018 17.800 ( 0.000 7.208 7.208) 10.194 18.126 ( 0.000 -0.760 -0.760) 1.075 21.709 ( 0.000 0.032 0.032) 0.045 21.750 ( 0.000 1.352 1.352) 1.911 21.922 ( 0.000 -1.844 -1.844) 2.608 22.327 ( 0.000 -2.968 -2.968) 4.198 22.443 ( 0.000 0.920 0.920) 1.301 23.165 ( 0.000 3.373 3.373) 4.770 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 14.223 14.223) 20.115 1.736 ( 0.000 16.040 16.040) 22.684 2.046 ( 0.000 3.308 3.308) 4.678 2.603 ( 0.000 13.337 13.337) 18.862 2.617 ( 0.000 -6.333 -6.333) 8.956 2.694 ( 0.000 -0.942 -0.942) 1.333 2.801 ( 0.000 -0.364 -0.364) 0.515 2.811 ( 0.000 0.807 0.807) 1.141 3.027 ( 0.000 2.861 2.861) 4.047 3.065 ( 0.000 2.809 2.809) 3.972 3.134 ( 0.000 5.720 5.720) 8.090 3.215 ( 0.000 8.082 8.082) 11.429 3.540 ( 0.000 7.838 7.838) 11.085 3.676 ( 0.000 12.690 12.690) 17.946 3.696 ( 0.000 1.168 1.168) 1.652 4.140 ( 0.000 15.941 15.941) 22.544 4.335 ( 0.000 10.546 10.546) 14.914 4.367 ( 0.000 6.455 6.455) 9.129 4.552 ( 0.000 -1.044 -1.044) 1.476 4.909 ( 0.000 2.994 2.994) 4.234 5.054 ( 0.000 -13.909 -13.909) 19.670 5.246 ( 0.000 -17.126 -17.126) 24.220 5.273 ( 0.000 8.350 8.350) 11.808 5.408 ( 0.000 -19.083 -19.083) 26.987 5.654 ( 0.000 -8.658 -8.658) 12.244 5.996 ( 0.000 -9.055 -9.055) 12.806 6.335 ( 0.000 0.147 0.147) 0.208 6.393 ( 0.000 1.133 1.133) 1.602 6.562 ( 0.000 -4.130 -4.130) 5.841 6.885 ( 0.000 14.679 14.679) 20.760 7.399 ( 0.000 7.276 7.276) 10.290 7.402 ( 0.000 6.542 6.542) 9.251 7.591 ( 0.000 3.717 3.717) 5.257 7.604 ( 0.000 1.254 1.254) 1.773 7.690 ( 0.000 6.000 6.000) 8.485 8.463 ( 0.000 -15.028 -15.028) 21.253 8.772 ( 0.000 -8.226 -8.226) 11.633 8.807 ( 0.000 -4.297 -4.297) 6.077 8.989 ( 0.000 -1.815 -1.815) 2.567 9.039 ( 0.000 -8.884 -8.884) 12.564 9.600 ( 0.000 -8.871 -8.871) 12.546 9.665 ( 0.000 4.749 4.749) 6.716 9.953 ( 0.000 -1.635 -1.635) 2.312 10.090 ( 0.000 -2.278 -2.278) 3.222 11.140 ( 0.000 -5.566 -5.566) 7.871 11.480 ( 0.000 0.815 0.815) 1.153 11.569 ( 0.000 1.751 1.751) 2.476 11.849 ( 0.000 3.135 3.135) 4.434 14.990 ( 0.000 9.693 9.693) 13.708 15.986 ( 0.000 -9.878 -9.878) 13.970 16.524 ( 0.000 0.081 0.081) 0.115 17.254 ( 0.000 -4.357 -4.357) 6.162 17.980 ( 0.000 5.797 5.797) 8.199 18.106 ( 0.000 -0.618 -0.618) 0.873 21.715 ( 0.000 0.435 0.435) 0.615 21.792 ( 0.000 1.755 1.755) 2.482 21.870 ( 0.000 -1.951 -1.951) 2.759 22.240 ( 0.000 -3.264 -3.264) 4.616 22.468 ( 0.000 0.809 0.809) 1.145 23.251 ( 0.000 2.810 2.810) 3.974 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 0.000 5.261 5.261) 7.440 2.113 ( 0.000 1.415 1.415) 2.002 2.114 ( 0.000 12.402 12.402) 17.539 2.406 ( 0.000 -9.401 -9.401) 13.295 2.679 ( 0.000 -0.178 -0.178) 0.251 2.789 ( 0.000 2.639 2.639) 3.733 2.792 ( 0.000 -0.206 -0.206) 0.291 2.824 ( 0.000 0.156 0.156) 0.221 3.086 ( 0.000 1.261 1.261) 1.783 3.119 ( 0.000 1.077 1.077) 1.523 3.224 ( 0.000 1.591 1.591) 2.250 3.421 ( 0.000 4.566 4.566) 6.457 3.603 ( 0.000 -0.302 -0.302) 0.427 3.860 ( 0.000 6.324 6.324) 8.943 4.013 ( 0.000 10.334 10.334) 14.614 4.471 ( 0.000 6.852 6.852) 9.691 4.478 ( 0.000 0.249 0.249) 0.352 4.562 ( 0.000 5.989 5.989) 8.470 4.596 ( 0.000 5.679 5.679) 8.032 4.825 ( 0.000 -12.010 -12.010) 16.984 4.879 ( 0.000 0.934 0.934) 1.322 4.916 ( 0.000 -16.306 -16.306) 23.061 4.961 ( 0.000 0.432 0.432) 0.611 5.461 ( 0.000 -4.475 -4.475) 6.328 5.463 ( 0.000 5.489 5.489) 7.762 5.735 ( 0.000 -8.764 -8.764) 12.394 6.338 ( 0.000 0.084 0.084) 0.119 6.417 ( 0.000 0.499 0.499) 0.706 6.442 ( 0.000 -3.149 -3.149) 4.454 7.337 ( 0.000 16.631 16.631) 23.520 7.519 ( 0.000 2.109 2.109) 2.983 7.551 ( 0.000 3.381 3.381) 4.782 7.625 ( 0.000 0.372 0.372) 0.526 7.654 ( 0.000 -0.640 -0.640) 0.905 7.814 ( 0.000 2.771 2.771) 3.919 8.052 ( 0.000 -13.266 -13.266) 18.762 8.599 ( 0.000 -3.856 -3.856) 5.454 8.722 ( 0.000 -1.773 -1.773) 2.508 8.846 ( 0.000 -4.325 -4.325) 6.116 8.957 ( 0.000 -0.592 -0.592) 0.837 9.422 ( 0.000 -3.746 -3.746) 5.298 9.762 ( 0.000 2.085 2.085) 2.948 9.928 ( 0.000 -0.376 -0.376) 0.531 10.043 ( 0.000 -0.999 -0.999) 1.413 11.025 ( 0.000 -2.494 -2.494) 3.526 11.496 ( 0.000 0.350 0.350) 0.495 11.604 ( 0.000 0.708 0.708) 1.001 11.906 ( 0.000 1.105 1.105) 1.563 15.235 ( 0.000 7.249 7.249) 10.251 15.739 ( 0.000 -7.240 -7.240) 10.239 16.525 ( 0.000 0.032 0.032) 0.045 17.169 ( 0.000 -1.716 -1.716) 2.427 18.091 ( 0.000 2.209 2.209) 3.124 18.095 ( 0.000 -0.236 -0.236) 0.334 21.730 ( 0.000 0.501 0.501) 0.708 21.826 ( 0.000 -1.084 -1.084) 1.533 21.834 ( 0.000 1.037 1.037) 1.467 22.169 ( 0.000 -1.657 -1.657) 2.344 22.483 ( 0.000 0.320 0.320) 0.452 23.305 ( 0.000 1.075 1.075) 1.521 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 13.286 13.286 23.936) 30.429 1.087 ( 13.260 13.260 23.497) 30.063 1.765 ( 17.519 17.519 38.823) 46.055 1.931 ( 2.751 2.751 4.286) 5.789 2.740 ( 0.720 0.720 -2.829) 3.006 2.756 ( 0.710 0.710 -2.333) 2.540 2.774 ( 1.563 1.563 -0.829) 2.360 2.811 ( -0.351 -0.351 3.329) 3.366 2.918 ( -0.983 -0.983 1.466) 2.020 2.941 ( 0.862 0.862 4.921) 5.070 2.984 ( 2.327 2.327 2.804) 4.323 3.021 ( 0.666 0.666 4.761) 4.853 3.185 ( 12.467 12.467 -6.078) 18.649 3.470 ( 3.164 3.164 20.279) 20.767 3.485 ( 4.243 4.243 20.296) 21.164 3.817 ( 5.717 5.717 -1.198) 8.173 3.845 ( 6.587 6.587 -3.404) 9.918 4.230 ( -8.265 -8.265 19.780) 22.975 4.677 ( 3.058 3.058 -2.401) 4.947 4.725 ( 3.947 3.947 -0.549) 5.609 5.001 ( 0.852 0.852 11.924) 11.985 5.664 ( -6.118 -6.118 -24.258) 25.755 5.714 ( -4.767 -4.767 -23.850) 24.784 5.915 ( 0.611 0.611 -14.618) 14.644 6.083 ( -13.106 -13.106 -6.092) 19.510 6.209 ( -2.031 -2.031 0.470) 2.911 6.296 ( -3.564 -3.564 2.557) 5.652 6.392 ( 3.842 3.842 -1.132) 5.550 6.427 ( 4.678 4.678 2.794) 7.182 6.778 ( -6.404 -6.404 3.483) 9.704 7.102 ( 4.289 4.289 6.928) 9.208 7.121 ( 3.529 3.529 7.698) 9.174 7.414 ( 6.695 6.695 3.943) 10.257 7.518 ( 1.372 1.372 3.992) 4.438 7.553 ( 2.585 2.585 5.568) 6.661 8.892 ( -0.637 -0.637 -13.837) 13.866 8.987 ( -6.592 -6.592 -8.733) 12.773 9.034 ( -2.823 -2.823 -2.544) 4.734 9.060 ( -8.770 -8.770 -3.465) 12.877 9.367 ( 0.767 0.767 -0.846) 1.376 9.432 ( 1.998 1.998 2.707) 3.913 9.904 ( 1.233 1.233 -19.427) 19.505 10.104 ( -5.540 -5.540 0.383) 7.844 10.142 ( -2.813 -2.813 -0.739) 4.046 11.294 ( -2.857 -2.857 -6.985) 8.069 11.483 ( 1.016 1.016 0.757) 1.624 11.547 ( -0.198 -0.198 5.078) 5.085 11.680 ( 1.525 1.525 4.702) 5.173 14.696 ( 3.976 3.976 8.406) 10.113 16.362 ( -6.556 -6.556 -4.130) 10.150 16.441 ( -5.549 -5.549 0.292) 7.853 17.569 ( 11.341 11.341 -11.925) 19.986 17.584 ( 5.434 5.434 -3.046) 8.266 18.165 ( -9.706 -9.706 12.886) 18.827 21.707 ( 0.900 0.900 -1.188) 1.741 21.743 ( -0.154 -0.154 2.379) 2.389 21.934 ( -0.618 -0.618 -2.398) 2.552 22.374 ( -2.372 -2.372 -0.567) 3.402 22.406 ( -1.827 -1.827 1.085) 2.802 23.145 ( 5.306 5.306 0.833) 7.550 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 9.179 12.787 18.908) 24.603 1.573 ( 6.912 14.465 19.348) 25.127 2.015 ( 1.957 3.280 4.080) 5.589 2.438 ( 5.274 13.172 23.063) 27.078 2.690 ( 0.949 -1.678 -5.031) 5.388 2.711 ( 1.694 -0.502 -2.828) 3.334 2.790 ( 1.058 2.677 -1.062) 3.068 2.838 ( 1.009 -2.784 3.548) 4.621 2.958 ( -3.503 2.048 3.362) 5.270 3.041 ( 1.851 3.179 3.652) 5.183 3.076 ( 1.333 2.408 7.976) 8.437 3.117 ( -2.248 3.813 6.079) 7.520 3.335 ( 11.610 22.027 -6.324) 25.690 3.715 ( 9.876 -1.864 13.609) 16.918 3.803 ( 10.339 -2.420 8.486) 13.593 3.920 ( -0.983 15.287 17.325) 23.126 4.034 ( -1.488 20.073 -1.170) 20.162 4.414 ( -4.505 -6.744 21.776) 23.238 4.641 ( 8.013 -2.021 -1.326) 8.369 4.820 ( -1.137 8.048 -0.269) 8.133 5.189 ( 0.642 0.323 -0.579) 0.923 5.208 ( -1.688 -4.846 -14.605) 15.480 5.303 ( -1.377 -1.936 -29.194) 29.290 5.686 ( -0.018 0.743 -19.907) 19.921 5.746 ( -7.563 -25.391 -4.287) 26.838 6.125 ( -1.891 -11.694 0.254) 11.848 6.318 ( -8.094 1.192 1.593) 8.335 6.418 ( 9.479 1.966 -0.906) 9.723 6.594 ( 4.236 3.284 5.475) 7.662 6.751 ( -4.924 -0.250 7.419) 8.908 7.254 ( -3.843 4.181 6.484) 8.619 7.275 ( -4.744 4.505 8.394) 10.642 7.547 ( 1.999 4.747 1.994) 5.523 7.602 ( 5.595 3.976 3.176) 7.562 7.690 ( 6.383 4.924 6.785) 10.537 8.639 ( -0.866 -11.498 -13.129) 17.474 8.758 ( -10.213 -3.753 -11.621) 15.920 8.878 ( -3.458 -9.485 -3.599) 10.718 8.981 ( -4.195 -1.424 -2.801) 5.241 9.255 ( 8.097 -9.383 -5.133) 13.415 9.513 ( -6.266 6.407 -4.414) 9.990 9.687 ( 5.693 4.595 -14.525) 16.264 10.020 ( -1.680 -7.874 2.288) 8.370 10.100 ( -3.657 -2.504 -0.937) 4.530 11.156 ( -1.838 -0.511 -10.105) 10.284 11.507 ( 1.131 -0.690 2.371) 2.716 11.589 ( 1.048 -3.799 6.257) 7.395 11.782 ( -2.733 3.021 4.625) 6.163 14.901 ( 3.301 6.688 11.133) 13.401 16.143 ( -0.746 -13.085 -6.209) 14.503 16.416 ( -12.895 -0.648 0.156) 12.912 17.428 ( 17.291 -1.912 -9.289) 19.721 17.733 ( -1.885 20.185 -9.641) 22.448 18.216 ( -6.667 -12.895 17.259) 22.553 21.707 ( 1.196 1.739 -1.344) 2.502 21.780 ( -0.031 0.250 3.042) 3.052 21.887 ( 0.010 -0.601 -3.343) 3.397 22.303 ( -0.138 -5.611 -0.977) 5.697 22.417 ( -5.297 0.288 1.161) 5.430 23.234 ( 5.736 5.948 0.633) 8.288 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 6.866 8.031 10.847) 15.143 1.977 ( 4.386 12.075 14.551) 19.411 2.105 ( 2.704 2.715 2.834) 4.766 2.530 ( 2.106 -6.420 -7.851) 10.358 2.657 ( -0.897 1.675 -2.061) 2.803 2.756 ( -0.588 1.201 6.846) 6.975 2.810 ( 0.222 1.990 -1.000) 2.238 2.841 ( 1.491 -4.271 4.367) 6.287 3.038 ( -3.602 2.040 3.550) 5.453 3.102 ( -0.353 0.653 1.960) 2.096 3.179 ( -3.372 0.775 4.249) 5.480 3.307 ( -4.159 4.306 7.636) 9.703 3.596 ( 10.504 26.437 -4.576) 28.813 3.747 ( 13.820 3.590 -0.824) 14.303 4.011 ( 7.160 -0.184 12.557) 14.456 4.280 ( 0.086 21.662 -4.377) 22.100 4.327 ( 0.125 13.930 10.139) 17.229 4.584 ( -0.711 -3.882 12.161) 12.785 4.621 ( 4.122 -2.901 3.790) 6.306 4.822 ( -2.019 1.029 -25.196) 25.297 4.835 ( 0.436 4.462 -10.725) 11.624 5.002 ( 5.660 -0.564 -3.047) 6.452 5.317 ( -1.806 -30.080 -2.112) 30.208 5.402 ( -0.542 2.602 10.578) 10.907 5.452 ( -1.240 4.392 -16.374) 16.998 5.915 ( -1.666 -17.793 -1.259) 17.915 6.350 ( -8.423 0.747 1.040) 8.520 6.420 ( 7.824 0.363 -1.516) 7.978 6.532 ( 1.248 -11.410 3.400) 11.971 7.086 ( -0.187 18.893 13.493) 23.217 7.393 ( -9.312 5.968 4.224) 11.840 7.451 ( -7.742 2.250 10.059) 12.892 7.573 ( -1.574 0.403 -2.161) 2.704 7.684 ( 5.447 1.480 1.490) 5.838 7.830 ( 6.002 4.519 3.096) 8.126 8.248 ( -3.550 -17.737 -14.082) 22.924 8.614 ( -3.682 -0.290 -5.229) 6.402 8.727 ( 0.870 -2.631 -6.115) 6.713 8.931 ( -4.729 -1.165 -1.747) 5.174 9.045 ( 7.732 -11.019 -3.152) 13.825 9.410 ( -1.713 3.738 -14.305) 14.885 9.703 ( 1.703 7.287 -1.796) 7.696 9.970 ( -0.380 -5.343 3.250) 6.266 10.056 ( -2.414 -2.771 0.082) 3.676 11.025 ( -0.234 1.660 -9.666) 9.810 11.525 ( 0.983 -2.209 3.243) 4.045 11.619 ( -0.555 -4.087 6.000) 7.281 11.865 ( -3.533 1.321 3.049) 4.850 15.155 ( 2.838 7.174 11.848) 14.139 15.876 ( -0.040 -12.460 -7.100) 14.340 16.413 ( -14.089 -0.231 0.117) 14.092 17.301 ( 15.035 -0.568 -6.461) 16.374 17.840 ( -1.408 18.166 -13.048) 22.410 18.274 ( -4.126 -14.484 18.266) 23.674 21.718 ( 1.378 2.390 -1.155) 2.991 21.826 ( 0.160 0.356 2.845) 2.872 21.835 ( 0.433 0.090 -3.564) 3.591 22.217 ( -0.024 -5.223 -0.341) 5.234 22.435 ( -6.044 0.161 0.901) 6.113 23.308 ( 5.697 4.627 -0.531) 7.358 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 6.216 -0.714 0.714) 6.298 2.145 ( 3.300 0.014 -0.014) 3.300 2.272 ( 1.505 1.626 -1.625) 2.748 2.315 ( 4.546 -2.319 2.319) 5.605 2.653 ( -0.539 2.447 -2.447) 3.502 2.806 ( -2.058 -2.721 2.721) 4.364 2.812 ( -0.599 1.596 -1.596) 2.335 2.846 ( 1.282 -4.910 4.910) 7.061 3.083 ( -2.440 -0.961 0.961) 2.792 3.115 ( -2.324 -0.704 0.704) 2.529 3.215 ( -4.135 -1.732 1.732) 4.806 3.377 ( -8.306 -1.222 1.222) 8.484 3.735 ( 16.065 0.753 -0.753) 16.100 3.887 ( 8.110 10.664 -10.664) 17.124 4.014 ( 8.225 15.707 -15.707) 23.687 4.354 ( 0.865 12.864 -12.864) 18.213 4.561 ( -1.299 7.279 -7.279) 10.375 4.574 ( -0.317 -2.882 2.882) 4.088 4.633 ( 2.654 2.073 -2.073) 3.954 4.794 ( -0.385 -5.161 5.161) 7.309 4.849 ( -2.515 -4.541 4.541) 6.896 4.890 ( 4.230 5.006 -5.006) 8.247 5.009 ( 9.245 -5.765 5.765) 12.327 5.400 ( -1.187 3.586 -3.586) 5.208 5.556 ( -2.982 -9.354 9.354) 13.561 5.703 ( -0.267 -6.109 6.109) 8.644 6.363 ( -8.621 -0.172 0.172) 8.624 6.396 ( 0.024 -1.075 1.075) 1.521 6.480 ( 8.772 -6.006 6.006) 12.211 7.397 ( -0.267 7.307 -7.307) 10.337 7.500 ( -11.796 1.560 -1.560) 12.001 7.510 ( -7.672 0.822 -0.822) 7.759 7.634 ( 0.380 -8.287 8.287) 11.725 7.640 ( 0.023 -2.466 2.466) 3.488 7.841 ( -0.892 5.841 -5.841) 8.308 7.964 ( 1.151 -3.842 3.842) 5.554 8.598 ( 2.800 -0.720 0.720) 2.979 8.656 ( 3.957 6.677 -6.677) 10.238 8.912 ( -5.719 -0.076 0.076) 5.720 8.938 ( 5.638 -6.146 6.146) 10.360 9.330 ( -0.511 8.297 -8.297) 11.745 9.745 ( 0.626 4.780 -4.780) 6.789 9.956 ( 0.029 -3.739 3.739) 5.288 10.037 ( -1.937 -1.929 1.929) 3.346 10.967 ( 0.429 5.772 -5.772) 8.174 11.532 ( 0.795 -3.075 3.075) 4.421 11.633 ( -1.106 -4.929 4.929) 7.057 11.894 ( -3.673 -0.919 0.919) 3.896 15.329 ( 3.068 -2.624 2.624) 4.815 15.699 ( -0.303 -2.094 2.094) 2.977 16.412 ( -14.356 -0.137 0.137) 14.358 17.252 ( 14.269 2.662 -2.662) 14.757 17.873 ( -1.131 15.411 -15.411) 21.824 18.302 ( -3.378 -16.402 16.402) 23.441 21.731 ( 1.493 1.764 -1.764) 2.907 21.807 ( 0.529 2.099 -2.099) 3.015 21.851 ( 0.242 -1.113 1.113) 1.592 22.175 ( -0.048 -2.522 2.522) 3.567 22.442 ( -6.238 -0.365 0.365) 6.260 23.337 ( 5.660 2.532 -2.532) 6.697 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 9.202 9.202 13.179) 18.521 1.919 ( 9.119 9.119 15.081) 19.843 2.106 ( 3.509 3.509 3.683) 6.180 2.604 ( -0.097 -0.097 -2.089) 2.093 2.629 ( 0.403 0.403 -6.010) 6.037 2.751 ( -1.110 -1.110 7.982) 8.135 2.785 ( 1.798 1.798 -2.559) 3.608 2.911 ( -0.860 -0.860 5.512) 5.645 2.969 ( -1.646 -1.646 4.550) 5.111 3.096 ( -0.260 -0.260 2.393) 2.421 3.144 ( -1.326 -1.326 4.626) 4.992 3.245 ( 0.638 0.638 8.668) 8.715 3.467 ( 20.578 20.578 -6.217) 29.759 3.955 ( 11.908 11.908 1.955) 16.954 3.986 ( 10.571 10.571 -1.993) 15.081 4.132 ( 4.978 4.978 8.390) 10.952 4.176 ( 6.916 6.916 9.841) 13.875 4.607 ( -2.427 -2.427 12.536) 12.997 4.706 ( 1.418 1.418 -3.636) 4.152 4.759 ( 0.403 0.403 -9.628) 9.645 4.820 ( 0.759 0.759 -21.535) 21.561 5.061 ( 5.618 5.618 -2.312) 8.274 5.379 ( 0.866 0.866 12.609) 12.668 5.390 ( 1.772 1.772 -23.583) 23.716 5.531 ( -16.526 -16.526 -3.174) 23.586 6.091 ( -8.612 -8.612 0.831) 12.207 6.221 ( -6.288 -6.288 1.211) 8.974 6.462 ( -0.871 -0.871 -1.857) 2.228 6.730 ( -2.851 -2.851 6.489) 7.639 6.868 ( 11.462 11.462 10.473) 19.298 7.277 ( -2.760 -2.760 4.395) 5.878 7.359 ( -2.400 -2.400 10.963) 11.477 7.564 ( 0.440 0.440 -1.153) 1.311 7.720 ( 5.096 5.096 1.835) 7.436 7.836 ( 3.702 3.702 2.330) 5.730 8.364 ( -13.140 -13.140 -14.438) 23.533 8.573 ( 1.175 1.175 -3.933) 4.270 8.763 ( -5.558 -5.558 -2.880) 8.371 8.896 ( -2.165 -2.165 -3.285) 4.490 9.249 ( -1.238 -1.238 -6.367) 6.603 9.304 ( 2.310 2.310 -15.066) 15.416 9.655 ( 6.268 6.268 -5.041) 10.197 10.020 ( -3.742 -3.742 3.173) 6.170 10.049 ( -3.322 -3.322 0.710) 4.751 11.006 ( 1.438 1.438 -11.379) 11.559 11.547 ( -1.678 -1.678 4.206) 4.829 11.669 ( -2.427 -2.427 6.600) 7.439 11.811 ( -1.926 -1.926 4.484) 5.247 15.125 ( 5.335 5.335 13.197) 15.201 16.002 ( -7.728 -7.728 -7.493) 13.251 16.271 ( -7.975 -7.975 1.170) 11.339 17.492 ( 9.935 9.935 -12.690) 18.933 17.626 ( 7.397 7.397 -7.495) 12.869 18.347 ( -10.045 -10.045 18.317) 23.180 21.710 ( 2.447 2.447 -1.696) 3.853 21.825 ( 0.170 0.170 3.326) 3.335 21.837 ( 0.538 0.538 -4.402) 4.467 22.278 ( -3.516 -3.516 0.182) 4.976 22.364 ( -3.716 -3.716 1.201) 5.391 23.318 ( 6.870 6.870 -1.277) 9.800 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 8.458 3.494 4.461) 10.180 2.182 ( 4.369 4.587 3.393) 7.185 2.204 ( 4.358 6.912 5.482) 9.839 2.486 ( 5.062 -6.863 -4.270) 9.537 2.602 ( -1.911 3.294 -3.086) 4.902 2.767 ( -1.077 2.219 -3.633) 4.391 2.809 ( -3.728 -3.649 5.502) 7.582 2.939 ( 1.676 -5.371 5.976) 8.208 3.037 ( -4.652 0.679 4.683) 6.636 3.096 ( -3.206 -2.518 0.539) 4.112 3.186 ( -3.602 -2.433 4.866) 6.524 3.294 ( -6.591 -2.534 2.274) 7.419 3.717 ( 17.504 27.313 -5.094) 32.838 3.973 ( 17.841 2.192 -8.780) 20.005 4.087 ( 16.576 3.773 -15.020) 22.685 4.180 ( 4.005 15.433 -14.469) 21.531 4.376 ( 0.996 21.828 -2.438) 21.986 4.565 ( 1.561 2.361 -8.856) 9.298 4.637 ( 1.567 1.738 0.565) 2.407 4.749 ( -0.513 -0.385 -7.574) 7.601 4.826 ( -1.056 -0.520 14.184) 14.233 5.084 ( 11.017 -4.372 -1.126) 11.907 5.253 ( -4.119 -15.543 -1.819) 16.182 5.284 ( -0.152 10.091 -4.438) 11.025 5.583 ( -1.334 -1.298 18.408) 18.501 5.892 ( -2.143 -19.013 0.579) 19.143 6.202 ( -14.637 -0.575 0.620) 14.661 6.393 ( -7.716 -7.175 2.333) 10.791 6.742 ( 14.038 -5.038 5.149) 15.779 7.229 ( 2.109 16.919 7.835) 18.764 7.322 ( -7.573 2.633 3.231) 8.645 7.392 ( -6.851 -1.511 -2.636) 7.494 7.630 ( -0.054 -0.053 10.933) 10.934 7.744 ( -0.256 -3.797 -4.731) 6.072 7.790 ( -2.309 -1.641 -7.374) 7.900 8.044 ( -6.739 -11.009 -3.200) 13.299 8.613 ( 4.513 4.687 1.858) 6.767 8.689 ( 2.670 -1.020 -2.813) 4.010 8.837 ( -4.855 -0.960 -1.833) 5.277 9.095 ( 5.798 -4.559 -3.532) 8.178 9.214 ( -0.714 7.378 -11.603) 13.768 9.681 ( 3.104 6.848 -5.252) 9.171 10.007 ( -1.108 -4.306 3.457) 5.632 10.034 ( -3.281 -2.450 2.346) 4.719 10.907 ( 2.592 5.407 -9.590) 11.310 11.571 ( -2.135 -3.588 4.530) 6.160 11.703 ( -0.471 -5.892 7.033) 9.187 11.841 ( -5.770 -1.357 2.728) 6.525 15.373 ( 4.960 3.748 12.414) 13.884 15.772 ( -3.206 -9.614 -6.331) 11.949 16.224 ( -13.539 -2.909 1.592) 13.940 17.425 ( 15.865 3.398 -6.961) 17.655 17.665 ( 0.562 14.160 -11.822) 18.455 18.426 ( -8.287 -13.241 16.403) 22.651 21.726 ( 2.836 3.084 -1.715) 4.527 21.790 ( 1.063 1.798 -4.417) 4.886 21.865 ( 0.161 -0.417 2.315) 2.358 22.228 ( -0.482 -5.212 2.508) 5.804 22.351 ( -7.558 -1.077 0.916) 7.689 23.372 ( 7.139 5.521 -3.361) 9.631 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 1.589 1.589 -5.138) 5.608 2.220 ( 3.955 3.955 -0.405) 5.608 2.256 ( 2.900 2.900 -2.900) 5.022 2.544 ( -0.339 -0.339 -2.908) 2.947 2.544 ( 1.825 1.825 1.422) 2.947 2.710 ( 1.571 1.571 -1.571) 2.720 2.822 ( -4.969 -4.969 4.969) 8.606 3.026 ( -2.156 -2.156 2.156) 3.734 3.040 ( -4.332 -4.332 2.421) 6.588 3.040 ( -3.058 -3.058 4.969) 6.588 3.226 ( -5.436 -5.436 1.480) 7.829 3.226 ( -2.799 -2.799 6.755) 7.829 3.912 ( 12.570 12.570 -21.714) 28.062 3.912 ( 18.666 18.666 -9.522) 28.062 3.963 ( 16.549 16.549 -16.549) 28.664 4.365 ( 14.263 14.263 -14.263) 24.704 4.370 ( 3.308 3.308 -12.361) 13.216 4.370 ( 9.343 9.343 -0.290) 13.216 4.672 ( 0.219 0.219 -1.839) 1.865 4.672 ( 1.299 1.299 0.321) 1.865 4.932 ( -6.406 -6.406 6.406) 11.095 5.180 ( -3.542 -3.542 1.349) 5.187 5.180 ( -2.080 -2.080 4.273) 5.187 5.281 ( 7.839 7.839 -7.839) 13.578 5.816 ( -11.869 -11.869 0.472) 16.792 5.816 ( -4.271 -4.271 15.668) 16.792 6.062 ( -6.270 -6.270 6.270) 10.860 6.345 ( -8.398 -8.398 8.398) 14.546 6.896 ( 1.924 1.924 -1.924) 3.333 7.299 ( -2.514 -2.514 0.649) 3.614 7.299 ( -1.270 -1.270 3.135) 3.614 7.444 ( -2.581 -2.581 -16.519) 16.917 7.444 ( 10.152 10.152 8.947) 16.917 7.712 ( -1.733 -1.733 1.733) 3.002 7.896 ( -9.513 -9.513 -1.437) 13.531 7.896 ( -2.213 -2.213 13.164) 13.531 8.693 ( 1.924 1.924 -3.610) 4.521 8.693 ( 3.048 3.048 -1.362) 4.521 8.776 ( -1.367 -1.367 1.367) 2.367 9.114 ( 3.640 3.640 -5.490) 7.526 9.114 ( 4.873 4.873 -3.023) 7.526 9.664 ( 5.239 5.239 -5.239) 9.073 10.026 ( -3.000 -3.000 2.509) 4.929 10.026 ( -2.672 -2.672 3.163) 4.929 10.856 ( 6.563 6.563 -6.563) 11.368 11.587 ( -4.217 -4.217 4.217) 7.304 11.784 ( -5.713 -5.713 1.205) 8.169 11.784 ( -2.708 -2.708 7.216) 8.169 15.601 ( -6.206 -6.206 -7.211) 11.359 15.601 ( 2.739 2.739 10.678) 11.359 16.139 ( -6.400 -6.400 6.400) 11.085 17.537 ( 6.381 6.381 -13.460) 16.205 17.537 ( 11.100 11.100 -4.021) 16.205 18.482 ( -12.751 -12.751 12.751) 22.085 21.750 ( 2.123 2.123 -4.210) 5.171 21.750 ( 3.514 3.514 -1.427) 5.171 21.883 ( -0.803 -0.803 0.803) 1.390 22.273 ( -4.567 -4.567 0.584) 6.485 22.273 ( -1.912 -1.912 5.894) 6.485 23.399 ( 5.793 5.793 -5.793) 10.033 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 15.496 15.496 15.496) 26.840 1.483 ( 15.496 15.496 15.496) 26.840 1.997 ( 3.796 3.796 3.796) 6.575 2.304 ( 17.652 17.652 17.652) 30.574 2.752 ( -0.953 -0.953 -0.953) 1.650 2.752 ( -0.953 -0.953 -0.953) 1.650 2.809 ( 0.829 0.829 0.829) 1.435 2.809 ( 0.829 0.829 0.829) 1.435 2.895 ( -0.434 -0.434 -0.434) 0.751 3.017 ( 5.189 5.189 5.189) 8.987 3.048 ( 1.772 1.772 1.772) 3.070 3.048 ( 1.772 1.772 1.772) 3.070 3.598 ( 10.415 10.415 10.415) 18.039 3.598 ( 10.415 10.415 10.415) 18.039 3.672 ( 12.191 12.191 12.191) 21.115 4.033 ( 6.350 6.350 6.350) 10.998 4.033 ( 6.350 6.350 6.350) 10.998 4.068 ( 1.251 1.251 1.251) 2.167 4.776 ( 1.729 1.729 1.729) 2.996 4.776 ( 1.729 1.729 1.729) 2.996 5.097 ( 6.536 6.536 6.536) 11.321 5.451 ( -12.154 -12.154 -12.154) 21.051 5.451 ( -12.154 -12.154 -12.154) 21.051 5.709 ( -13.212 -13.212 -13.212) 22.884 5.855 ( -5.835 -5.835 -5.835) 10.107 6.167 ( -3.185 -3.185 -3.185) 5.516 6.167 ( -3.185 -3.185 -3.185) 5.516 6.563 ( 6.587 6.587 6.587) 11.409 6.563 ( 6.587 6.587 6.587) 11.409 6.619 ( -5.278 -5.278 -5.278) 9.141 7.178 ( 1.650 1.650 1.650) 2.858 7.178 ( 1.650 1.650 1.650) 2.858 7.535 ( 3.371 3.371 3.371) 5.838 7.661 ( 5.920 5.920 5.920) 10.255 7.661 ( 5.920 5.920 5.920) 10.255 8.734 ( -12.077 -12.077 -12.077) 20.918 8.817 ( -6.459 -6.459 -6.459) 11.187 8.817 ( -6.459 -6.459 -6.459) 11.187 8.967 ( -2.178 -2.178 -2.178) 3.772 9.420 ( -0.340 -0.340 -0.340) 0.589 9.420 ( -0.340 -0.340 -0.340) 0.589 9.924 ( -3.486 -3.486 -3.486) 6.038 9.924 ( -3.486 -3.486 -3.486) 6.038 10.065 ( -2.401 -2.401 -2.401) 4.159 11.195 ( -3.794 -3.794 -3.794) 6.572 11.545 ( 0.941 0.941 0.941) 1.631 11.545 ( 0.941 0.941 0.941) 1.631 11.705 ( 1.351 1.351 1.351) 2.340 14.848 ( 7.232 7.232 7.232) 12.526 16.247 ( -5.488 -5.488 -5.488) 9.506 16.247 ( -5.488 -5.488 -5.488) 9.506 17.762 ( 3.848 3.848 3.848) 6.664 17.762 ( 3.848 3.848 3.848) 6.664 17.934 ( -4.016 -4.016 -4.016) 6.956 21.741 ( 0.884 0.884 0.884) 1.531 21.741 ( 0.884 0.884 0.884) 1.531 21.910 ( -1.182 -1.182 -1.182) 2.047 22.337 ( -1.870 -1.870 -1.870) 3.239 22.337 ( -1.870 -1.870 -1.870) 3.239 23.276 ( 4.358 4.358 4.358) 7.548 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 11.715 12.309 12.309) 20.983 1.879 ( 9.637 13.631 13.631) 21.552 2.104 ( 3.901 3.981 3.981) 6.850 2.615 ( 1.874 5.400 5.400) 7.863 2.663 ( 2.817 -5.419 -5.419) 8.165 2.727 ( -0.762 -0.132 -0.132) 0.784 2.820 ( 0.584 0.329 0.329) 0.746 2.829 ( 1.714 -0.140 -0.140) 1.725 2.928 ( -5.383 2.767 2.767) 6.656 3.077 ( -0.372 0.665 0.665) 1.012 3.096 ( -2.210 1.567 1.567) 3.130 3.190 ( 0.684 5.562 5.562) 7.896 3.798 ( 16.104 8.219 8.219) 19.861 3.893 ( 14.004 11.020 11.020) 20.952 3.999 ( 21.015 0.671 0.671) 21.036 4.129 ( 0.051 17.002 17.002) 24.044 4.304 ( -1.635 10.153 10.153) 14.451 4.324 ( -0.804 10.729 10.729) 15.195 4.727 ( 8.199 -2.947 -2.947) 9.197 4.861 ( -3.507 1.690 1.690) 4.244 5.053 ( -0.341 -12.174 -12.174) 17.219 5.167 ( -6.639 -10.485 -10.485) 16.247 5.297 ( 1.406 5.897 5.897) 8.457 5.367 ( -2.952 -10.845 -10.845) 15.619 5.634 ( -1.967 -9.496 -9.496) 13.573 5.961 ( 0.644 -9.221 -9.221) 13.056 6.181 ( -14.199 0.762 0.762) 14.240 6.458 ( -7.973 -6.336 -6.336) 11.994 6.648 ( 17.499 2.026 2.026) 17.732 6.888 ( -0.164 14.724 14.724) 20.824 7.242 ( -5.434 3.169 3.169) 7.043 7.245 ( -4.095 4.032 4.032) 7.020 7.591 ( 1.251 0.383 0.383) 1.363 7.746 ( 5.747 0.446 0.446) 5.782 7.829 ( 2.016 4.886 4.886) 7.198 8.364 ( -10.069 -15.310 -15.310) 23.879 8.639 ( -1.027 -3.694 -3.694) 5.325 8.721 ( -6.058 -1.948 -1.948) 6.655 8.906 ( -3.175 -2.355 -2.355) 4.602 9.263 ( 9.081 -7.734 -7.734) 14.216 9.454 ( -7.587 -1.145 -1.145) 7.758 9.784 ( 5.463 -2.287 -2.287) 6.349 9.923 ( -3.302 0.035 0.035) 3.302 10.017 ( -4.052 -1.417 -1.417) 4.520 11.095 ( -2.059 -3.564 -3.564) 5.445 11.555 ( 2.986 -0.368 -0.368) 3.031 11.556 ( -0.169 0.558 0.558) 0.807 11.764 ( -4.616 2.453 2.453) 5.775 15.072 ( 5.987 9.202 9.202) 14.325 15.998 ( 0.913 -9.820 -9.820) 13.917 16.207 ( -15.407 -0.832 -0.832) 15.452 17.618 ( 18.433 -6.400 -6.400) 20.535 17.945 ( -2.813 5.924 5.924) 8.837 17.966 ( -8.834 2.291 2.291) 9.409 21.750 ( 2.520 0.524 0.524) 2.627 21.792 ( -0.094 2.021 2.021) 2.860 21.873 ( 0.057 -1.482 -1.482) 2.097 22.245 ( 0.336 -3.465 -3.465) 4.911 22.333 ( -6.967 0.125 0.125) 6.969 23.376 ( 6.090 3.049 3.049) 7.462 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 10.012 4.591 4.591) 11.933 2.193 ( 5.305 2.165 2.165) 6.125 2.206 ( 5.908 10.681 10.681) 16.220 2.477 ( 5.214 -8.152 -8.152) 12.653 2.661 ( -0.791 0.224 0.224) 0.853 2.758 ( -2.808 1.141 1.141) 3.239 2.816 ( -0.741 -0.503 -0.503) 1.027 2.821 ( 1.792 -0.220 -0.220) 1.818 3.004 ( -5.609 2.302 2.302) 6.485 3.075 ( -3.132 -0.697 -0.697) 3.283 3.131 ( -4.731 0.928 0.928) 4.909 3.260 ( -6.586 0.397 0.397) 6.610 3.977 ( 19.569 3.342 3.342) 20.132 4.066 ( 14.105 3.558 3.558) 14.976 4.186 ( 10.908 9.185 9.185) 16.962 4.480 ( 0.966 7.036 7.036) 9.998 4.485 ( 0.733 0.843 0.843) 1.399 4.553 ( -0.680 5.821 5.821) 8.260 4.656 ( 2.162 1.258 1.258) 2.800 4.762 ( -4.142 -7.173 -7.173) 10.957 4.850 ( 2.535 -6.780 -6.780) 9.918 5.017 ( 3.792 -1.390 -1.390) 4.271 5.168 ( 11.950 1.562 1.562) 12.152 5.423 ( -2.753 -4.594 -4.594) 7.057 5.442 ( 1.484 1.317 1.317) 2.382 5.710 ( -0.915 -7.324 -7.324) 10.399 6.195 ( -15.538 0.279 0.279) 15.543 6.306 ( -10.577 -3.893 -3.893) 11.924 6.680 ( 20.507 0.516 0.516) 20.520 7.312 ( -2.341 14.995 14.995) 21.335 7.333 ( -9.366 2.861 2.861) 10.202 7.382 ( -6.515 5.315 5.315) 9.947 7.559 ( 0.583 -1.914 -1.914) 2.768 7.667 ( -0.595 -5.261 -5.261) 7.465 7.910 ( -2.612 1.352 1.352) 3.237 7.946 ( -8.445 -14.097 -14.097) 21.652 8.631 ( 3.854 1.763 1.763) 4.591 8.725 ( -0.115 1.526 1.526) 2.161 8.845 ( -4.490 -2.011 -2.011) 5.315 9.066 ( 11.678 -5.402 -5.402) 13.955 9.384 ( -3.018 -2.356 -2.356) 4.496 9.784 ( 1.778 0.825 0.825) 2.126 9.927 ( -0.602 0.209 0.209) 0.671 9.987 ( -3.838 -0.718 -0.718) 3.970 11.019 ( -0.227 -1.707 -1.707) 2.424 11.546 ( 2.796 -0.164 -0.164) 2.806 11.569 ( -1.689 0.314 0.314) 1.747 11.813 ( -6.195 0.984 0.984) 6.349 15.313 ( 5.673 7.610 7.610) 12.166 15.747 ( 0.602 -7.769 -7.769) 11.003 16.194 ( -16.797 -0.213 -0.213) 16.799 17.496 ( 16.130 -2.419 -2.419) 16.489 18.007 ( -5.414 0.719 0.719) 5.509 18.059 ( -2.613 2.276 2.276) 4.146 21.767 ( 2.618 0.592 0.592) 2.748 21.837 ( 0.732 -0.976 -0.976) 1.562 21.839 ( 0.304 1.162 1.162) 1.671 22.169 ( 0.022 -1.764 -1.764) 2.494 22.338 ( -8.064 0.116 0.116) 8.066 23.433 ( 6.678 1.118 1.118) 6.863 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 30.960 -0.000 -0.000) 30.960 0.875 ( 30.960 -0.000 -0.000) 30.960 1.497 ( 51.559 -0.000 -0.000) 51.559 1.899 ( 3.658 -0.000 -0.000) 3.658 2.736 ( -2.162 0.000 0.000) 2.162 2.736 ( -2.162 0.000 0.000) 2.162 2.739 ( -2.521 0.000 0.000) 2.521 2.819 ( 4.226 -0.000 -0.000) 4.226 2.941 ( 5.645 -0.000 -0.000) 5.645 2.942 ( 1.950 -0.000 -0.000) 1.950 2.942 ( 1.950 -0.000 -0.000) 1.950 3.002 ( -7.141 0.000 0.000) 7.141 3.012 ( 6.116 -0.000 -0.000) 6.116 3.428 ( 20.780 -0.000 -0.000) 20.780 3.428 ( 20.780 -0.000 -0.000) 20.780 3.739 ( -1.257 0.000 0.000) 1.257 3.739 ( -1.257 0.000 0.000) 1.257 4.404 ( 20.500 -0.000 -0.000) 20.500 4.633 ( -2.320 0.000 0.000) 2.320 4.633 ( -2.320 0.000 0.000) 2.320 5.000 ( 11.871 -0.000 -0.000) 11.871 5.759 ( -28.675 0.000 0.000) 28.675 5.759 ( -28.675 0.000 0.000) 28.675 5.889 ( -14.827 0.000 0.000) 14.827 6.233 ( 2.797 -0.000 -0.000) 2.797 6.233 ( 2.797 -0.000 -0.000) 2.797 6.348 ( -1.933 0.000 0.000) 1.933 6.348 ( -1.933 0.000 0.000) 1.933 6.413 ( -5.848 0.000 0.000) 5.848 6.920 ( 7.349 -0.000 -0.000) 7.349 7.016 ( 9.099 -0.000 -0.000) 9.099 7.016 ( 9.099 -0.000 -0.000) 9.099 7.282 ( 6.163 -0.000 -0.000) 6.163 7.523 ( 3.957 -0.000 -0.000) 3.957 7.523 ( 3.957 -0.000 -0.000) 3.957 8.886 ( -11.531 0.000 0.000) 11.531 9.079 ( -6.258 0.000 0.000) 6.258 9.079 ( -6.258 0.000 0.000) 6.258 9.215 ( -3.882 0.000 0.000) 3.882 9.369 ( 1.432 -0.000 -0.000) 1.432 9.369 ( 1.432 -0.000 -0.000) 1.432 9.882 ( -22.961 0.000 0.000) 22.961 10.185 ( -0.850 0.000 0.000) 0.850 10.185 ( -0.850 0.000 0.000) 0.850 11.310 ( -10.949 0.000 0.000) 10.949 11.550 ( 6.117 -0.000 -0.000) 6.117 11.550 ( 6.117 -0.000 -0.000) 6.117 11.604 ( 3.887 -0.000 -0.000) 3.887 14.642 ( 8.885 -0.000 -0.000) 8.885 16.520 ( 0.143 -0.000 -0.000) 0.143 16.520 ( 0.143 -0.000 -0.000) 0.143 17.326 ( -13.904 0.000 0.000) 13.904 17.505 ( -3.029 0.000 0.000) 3.029 18.326 ( 11.247 -0.000 -0.000) 11.247 21.695 ( -1.399 0.000 0.000) 1.399 21.746 ( 2.291 -0.000 -0.000) 2.291 21.943 ( -2.884 0.000 0.000) 2.884 22.431 ( 1.218 -0.000 -0.000) 1.218 22.431 ( 1.218 -0.000 -0.000) 1.218 23.044 ( -0.757 0.000 0.000) 0.757 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 9.458 9.458 7.511) 15.340 2.160 ( 8.448 8.448 9.172) 15.062 2.216 ( 4.560 4.560 4.142) 7.664 2.607 ( 0.438 0.438 -5.486) 5.521 2.648 ( 0.675 0.675 -5.441) 5.525 2.700 ( -2.242 -2.242 3.647) 4.832 2.810 ( 0.559 0.559 -2.914) 3.019 2.889 ( -0.996 -0.996 4.464) 4.681 2.900 ( -3.112 -3.112 4.028) 5.967 3.057 ( -2.123 -2.123 -0.921) 3.140 3.089 ( -2.317 -2.317 2.728) 4.264 3.210 ( -2.945 -2.945 0.293) 4.175 4.020 ( 18.239 18.239 -2.687) 25.934 4.250 ( 6.281 6.281 12.739) 15.530 4.283 ( 10.668 10.668 -3.062) 15.394 4.312 ( 9.840 9.840 -1.183) 13.966 4.391 ( 8.840 8.840 12.212) 17.476 4.554 ( -1.659 -1.659 12.986) 13.196 4.698 ( -2.159 -2.159 -10.147) 10.596 4.753 ( -2.324 -2.324 -5.409) 6.330 4.892 ( 5.336 5.336 -11.063) 13.392 5.103 ( -4.274 -4.274 5.491) 8.166 5.242 ( -0.507 -0.507 6.963) 7.000 5.408 ( -1.027 -1.027 -17.023) 17.085 5.475 ( 6.169 6.169 3.928) 9.568 5.853 ( -8.347 -8.347 -4.953) 12.801 6.003 ( -9.991 -9.991 1.340) 14.193 6.255 ( -10.919 -10.919 -3.634) 15.863 6.893 ( 11.278 11.278 0.628) 15.961 7.117 ( 6.917 6.917 15.907) 18.674 7.231 ( 0.094 0.094 1.720) 1.725 7.297 ( -1.429 -1.429 7.685) 7.946 7.577 ( 0.455 0.455 -3.256) 3.319 7.750 ( -2.913 -2.913 -1.872) 4.524 7.826 ( -4.725 -4.725 -1.872) 6.939 8.002 ( -13.799 -13.799 -13.430) 23.690 8.649 ( 3.966 3.966 1.527) 5.812 8.693 ( 0.486 0.486 2.679) 2.766 8.837 ( -2.024 -2.024 -2.905) 4.079 9.248 ( 1.256 1.256 -6.921) 7.145 9.326 ( -0.526 -0.526 -6.086) 6.131 9.788 ( 3.639 3.639 -4.268) 6.686 9.925 ( -3.245 -3.245 4.823) 6.657 9.964 ( -2.763 -2.763 0.308) 3.920 11.024 ( -0.040 -0.040 -4.483) 4.483 11.538 ( 0.815 0.815 -1.476) 1.872 11.611 ( -1.770 -1.770 4.699) 5.324 11.740 ( -3.042 -3.042 1.911) 4.708 15.298 ( 7.463 7.463 10.552) 14.925 15.850 ( -3.905 -3.905 -11.196) 12.484 16.037 ( -9.325 -9.325 2.161) 13.364 17.701 ( 5.823 5.823 -8.259) 11.663 17.814 ( 6.196 6.196 -7.309) 11.410 18.098 ( -8.062 -8.062 15.697) 19.400 21.781 ( 2.717 2.717 -0.796) 3.924 21.832 ( 0.349 0.349 2.996) 3.036 21.849 ( 0.305 0.305 -2.383) 2.422 22.205 ( -1.966 -1.966 -1.499) 3.158 22.257 ( -3.981 -3.981 0.555) 5.657 23.472 ( 4.505 4.505 0.510) 6.391 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 8.533 0.741 -0.741) 8.597 2.287 ( 5.815 0.809 -0.809) 5.927 2.336 ( 2.665 2.549 -2.549) 4.483 2.516 ( 9.039 -1.052 1.052) 9.161 2.635 ( -0.659 3.503 -3.503) 4.997 2.715 ( -4.495 -1.752 1.752) 5.133 2.775 ( -1.447 2.520 -2.520) 3.847 2.883 ( 0.573 -5.465 5.465) 7.750 2.955 ( -6.689 -2.696 2.696) 7.700 3.018 ( -3.195 0.428 -0.428) 3.252 3.105 ( -2.525 -3.108 3.108) 5.069 3.172 ( -6.806 -1.103 1.103) 6.982 4.202 ( 13.297 7.562 -7.562) 17.064 4.231 ( 16.204 6.737 -6.737) 18.798 4.351 ( 8.561 6.623 -6.623) 12.689 4.422 ( 7.159 5.622 -5.622) 10.699 4.540 ( -1.005 3.731 -3.731) 5.371 4.598 ( 3.110 -3.540 3.540) 5.893 4.656 ( -1.311 -1.923 1.923) 3.019 4.720 ( -7.145 -6.297 6.297) 11.417 4.834 ( 6.326 11.952 -11.952) 18.047 5.082 ( 9.976 -1.765 1.765) 10.284 5.270 ( -0.717 7.133 -7.133) 10.112 5.451 ( 11.449 0.231 -0.231) 11.454 5.510 ( 0.762 -9.806 9.806) 13.889 5.671 ( -3.487 -3.717 3.717) 6.307 5.962 ( -18.553 -1.469 1.469) 18.669 6.136 ( -13.968 -5.318 5.318) 15.864 6.960 ( 18.430 1.784 -1.784) 18.602 7.267 ( -1.732 0.024 -0.024) 1.732 7.327 ( -3.594 2.371 -2.371) 4.915 7.402 ( 1.783 0.344 -0.344) 1.848 7.625 ( -1.161 -3.075 3.075) 4.501 7.628 ( -0.154 -8.794 8.794) 12.438 7.652 ( -11.494 4.546 -4.546) 13.170 7.823 ( -13.772 -2.318 2.318) 14.156 8.710 ( 4.416 -0.332 0.332) 4.441 8.751 ( 2.118 1.642 -1.642) 3.143 8.777 ( -2.193 0.242 -0.242) 2.220 9.177 ( 9.551 1.040 -1.040) 9.664 9.292 ( -1.633 5.730 -5.730) 8.267 9.785 ( 2.419 3.501 -3.501) 5.510 9.938 ( -1.879 -2.777 2.777) 4.353 9.947 ( -4.045 -2.808 2.808) 5.668 10.990 ( 1.176 2.788 -2.788) 4.114 11.534 ( -0.114 0.808 -0.808) 1.148 11.630 ( 1.006 -5.240 5.240) 7.478 11.734 ( -7.178 -1.001 1.001) 7.316 15.488 ( 8.633 -2.143 2.143) 9.150 15.672 ( -2.299 2.011 -2.011) 3.657 15.997 ( -13.566 -3.453 3.453) 14.418 17.661 ( 13.492 2.535 -2.535) 13.960 17.830 ( -1.411 10.787 -10.787) 15.320 18.150 ( -7.404 -11.707 11.707) 18.136 21.800 ( 3.201 1.433 -1.433) 3.789 21.828 ( 0.843 1.860 -1.860) 2.762 21.859 ( 0.179 -0.892 0.892) 1.274 22.173 ( -0.097 -2.329 2.329) 3.295 22.239 ( -6.756 -0.627 0.627) 6.814 23.506 ( 4.961 2.095 -2.095) 5.778 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 25.538 -8.401 -0.000) 26.885 1.347 ( 25.144 -10.708 -0.000) 27.329 1.966 ( 4.154 -1.944 -0.000) 4.587 2.212 ( 39.218 -10.797 -0.000) 40.677 2.690 ( -4.128 -0.541 0.000) 4.163 2.704 ( -3.968 -0.266 0.000) 3.977 2.722 ( -4.863 -4.744 0.000) 6.793 2.869 ( 4.919 2.421 -0.000) 5.482 2.950 ( -1.553 -3.949 -0.000) 4.243 2.986 ( 3.844 -1.216 -0.000) 4.031 3.025 ( -1.478 -8.933 -0.000) 9.055 3.043 ( 8.658 -1.120 -0.000) 8.730 3.115 ( 7.818 -0.830 -0.000) 7.862 3.665 ( 6.252 1.048 -0.000) 6.339 3.748 ( 8.616 -10.687 -0.000) 13.728 3.764 ( 15.067 1.575 -0.000) 15.149 3.841 ( 10.222 -9.942 -0.000) 14.259 4.567 ( 14.783 6.956 -0.000) 16.338 4.596 ( -1.370 1.116 0.000) 1.767 4.720 ( 5.564 -5.923 -0.000) 8.126 5.175 ( 12.440 0.128 -0.000) 12.440 5.295 ( -32.075 2.714 0.000) 32.189 5.309 ( -37.102 -0.108 0.000) 37.102 5.658 ( -21.719 -1.962 0.000) 21.807 6.121 ( -2.467 19.313 0.000) 19.470 6.273 ( 2.191 5.794 0.000) 6.194 6.334 ( -0.023 -0.181 -0.000) 0.182 6.363 ( 0.221 -1.608 -0.000) 1.623 6.398 ( 3.550 -11.431 -0.000) 11.970 6.920 ( 8.008 11.791 0.000) 14.253 7.188 ( 8.261 -6.810 -0.000) 10.706 7.220 ( 10.056 -7.575 -0.000) 12.590 7.422 ( 5.991 -5.340 -0.000) 8.025 7.578 ( 3.164 -0.540 -0.000) 3.210 7.588 ( 4.881 -1.937 -0.000) 5.251 8.712 ( -12.875 1.640 0.000) 12.979 8.943 ( -6.927 7.940 0.000) 10.537 8.983 ( -5.846 3.936 0.000) 7.048 9.081 ( -4.260 7.010 0.000) 8.203 9.312 ( -2.927 7.484 0.000) 8.036 9.451 ( -0.799 -9.317 -0.000) 9.351 9.559 ( -27.747 -5.833 0.000) 28.353 10.132 ( 0.069 5.816 0.000) 5.817 10.159 ( -1.111 1.867 0.000) 2.173 11.149 ( -14.499 -1.843 0.000) 14.615 11.563 ( 7.033 6.303 -0.000) 9.444 11.624 ( 7.766 2.822 -0.000) 8.262 11.741 ( 5.422 -5.427 -0.000) 7.671 14.810 ( 12.351 -3.488 -0.000) 12.834 16.367 ( -1.700 17.425 0.000) 17.507 16.523 ( 0.201 -0.014 -0.000) 0.201 17.242 ( -14.548 -9.861 0.000) 17.575 17.512 ( -6.311 -11.282 -0.000) 12.927 18.428 ( 15.464 9.681 -0.000) 18.244 21.679 ( -1.996 -1.135 0.000) 2.296 21.780 ( 2.991 0.099 -0.000) 2.993 21.891 ( -4.410 0.162 0.000) 4.413 22.394 ( 1.202 6.847 0.000) 6.952 22.452 ( 1.568 -0.301 -0.000) 1.597 23.091 ( -1.317 -7.601 -0.000) 7.714 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 17.230 -7.942 -0.000) 18.972 1.788 ( 18.397 -11.079 -0.000) 21.475 2.051 ( 3.451 -2.611 -0.000) 4.327 2.583 ( -3.568 3.261 0.000) 4.833 2.647 ( -3.655 -1.107 0.000) 3.819 2.740 ( 16.405 -1.766 -0.000) 16.500 2.747 ( -3.930 -7.184 -0.000) 8.189 2.888 ( 5.021 4.185 -0.000) 6.536 3.023 ( 1.008 -6.116 -0.000) 6.199 3.072 ( 4.160 -2.559 -0.000) 4.884 3.167 ( -4.400 -18.996 -0.000) 19.499 3.196 ( 8.943 -0.209 -0.000) 8.945 3.264 ( 12.354 -4.948 -0.000) 13.308 3.644 ( -2.534 0.704 0.000) 2.630 3.968 ( 8.299 0.505 -0.000) 8.314 3.971 ( -2.521 -21.545 -0.000) 21.692 4.155 ( 6.403 -11.713 -0.000) 13.349 4.607 ( 7.931 1.690 -0.000) 8.109 4.663 ( 6.188 3.904 -0.000) 7.316 4.784 ( -11.043 -2.879 0.000) 11.412 4.822 ( -32.900 -1.053 0.000) 32.917 4.949 ( -4.447 -1.911 0.000) 4.840 5.368 ( -2.077 -2.921 -0.000) 3.584 5.401 ( -5.580 -2.726 0.000) 6.211 5.748 ( -3.691 28.094 0.000) 28.335 6.154 ( 0.973 14.572 0.000) 14.605 6.346 ( 1.509 0.351 -0.000) 1.549 6.398 ( 1.631 -0.941 -0.000) 1.883 6.629 ( 5.118 -4.369 -0.000) 6.729 6.911 ( 10.193 -0.824 -0.000) 10.226 7.390 ( 6.815 -7.499 -0.000) 10.133 7.446 ( 9.161 -5.740 -0.000) 10.811 7.550 ( 3.835 -3.550 -0.000) 5.226 7.615 ( 1.564 -0.219 -0.000) 1.579 7.699 ( 3.739 -5.108 -0.000) 6.331 8.487 ( -9.725 12.773 0.000) 16.054 8.682 ( -15.545 3.339 0.000) 15.899 8.793 ( -6.348 9.508 0.000) 11.432 8.991 ( -1.713 1.854 0.000) 2.524 9.134 ( -3.980 8.807 0.000) 9.665 9.338 ( -19.949 -7.273 0.000) 21.233 9.565 ( -2.936 -10.743 -0.000) 11.136 10.059 ( 2.013 6.541 0.000) 6.844 10.113 ( -0.470 2.926 0.000) 2.963 10.985 ( -15.015 -3.810 0.000) 15.491 11.580 ( 7.469 5.917 -0.000) 9.528 11.682 ( 8.105 4.538 -0.000) 9.289 11.864 ( 4.713 -2.458 -0.000) 5.315 15.052 ( 14.313 -5.285 -0.000) 15.258 16.082 ( -4.509 17.649 0.000) 18.216 16.526 ( 0.210 0.025 -0.000) 0.212 17.160 ( -10.577 -4.029 0.000) 11.318 17.602 ( -11.056 -17.606 -0.000) 20.789 18.499 ( 18.178 13.441 -0.000) 22.608 21.674 ( -2.162 -2.490 -0.000) 3.298 21.822 ( 1.967 -0.213 -0.000) 1.979 21.828 ( -3.880 -0.320 0.000) 3.893 22.306 ( 0.998 7.751 0.000) 7.815 22.477 ( 1.486 -0.161 -0.000) 1.494 23.178 ( -2.148 -8.071 -0.000) 8.352 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 19.639 -5.611 5.611) 21.181 1.702 ( 20.462 -6.451 6.451) 22.404 2.034 ( 3.880 -1.831 1.831) 4.665 2.612 ( 5.095 0.614 -0.614) 5.169 2.625 ( -5.995 -1.497 1.497) 6.358 2.671 ( -7.568 -6.055 6.055) 11.429 2.731 ( 15.256 -2.763 2.763) 15.748 2.939 ( 6.175 1.421 -1.421) 6.494 2.940 ( -2.594 -5.036 5.036) 7.580 3.049 ( 2.224 -2.733 2.733) 4.459 3.071 ( 4.595 -1.722 1.722) 5.200 3.202 ( 13.883 -1.593 1.593) 14.064 3.221 ( 7.991 0.631 -0.631) 8.040 3.724 ( -2.553 -5.233 5.233) 7.828 3.750 ( -2.268 -6.597 6.597) 9.602 4.019 ( 5.809 -3.201 3.201) 7.365 4.028 ( 6.063 -3.938 3.938) 8.233 4.649 ( 7.903 -0.259 0.259) 7.912 4.657 ( 4.456 -1.700 1.700) 5.063 4.771 ( -14.661 1.889 -1.889) 14.903 4.811 ( -30.518 -0.237 0.237) 30.520 4.942 ( -4.078 -2.319 2.319) 5.233 5.342 ( -25.811 -1.419 1.419) 25.889 5.385 ( 17.007 0.925 -0.925) 17.057 5.965 ( -5.461 14.382 -14.382) 21.060 6.282 ( 3.361 5.172 -5.172) 8.050 6.339 ( 1.715 2.486 -2.486) 3.911 6.388 ( 1.471 -2.930 2.930) 4.397 6.538 ( 5.116 -11.898 11.898) 17.587 6.954 ( 8.203 10.107 -10.107) 16.481 7.329 ( 7.302 -0.031 0.031) 7.302 7.355 ( 10.523 -4.089 4.089) 12.008 7.534 ( 5.843 -1.979 1.979) 6.478 7.604 ( 1.286 -0.524 0.524) 1.485 7.691 ( 3.699 -5.520 5.520) 8.638 8.570 ( -7.010 0.400 -0.400) 7.033 8.700 ( -15.563 11.827 -11.827) 22.847 8.941 ( -3.018 1.118 -1.118) 3.407 8.945 ( -6.682 7.106 -7.106) 12.069 9.200 ( -21.450 -5.563 5.563) 22.847 9.297 ( -4.848 1.856 -1.856) 5.513 9.464 ( -5.002 -7.494 7.494) 11.720 10.114 ( 0.312 2.983 -2.983) 4.231 10.127 ( -0.348 2.268 -2.268) 3.226 10.953 ( -16.083 -2.148 2.148) 16.367 11.631 ( 8.273 4.365 -4.365) 10.323 11.729 ( 7.982 1.761 -1.761) 8.361 11.826 ( 6.016 -1.042 1.042) 6.194 15.016 ( 15.157 -2.783 2.783) 15.660 16.268 ( -3.892 11.896 -11.896) 17.267 16.452 ( 0.503 5.178 -5.178) 7.339 17.173 ( -14.296 -13.463 13.463) 23.809 17.447 ( -7.507 -5.418 5.418) 10.726 18.595 ( 17.640 7.572 -7.572) 20.636 21.657 ( -2.481 -1.423 1.423) 3.194 21.820 ( -0.947 -0.294 0.294) 1.034 21.827 ( -1.483 -0.114 0.114) 1.491 22.391 ( 1.504 4.661 -4.661) 6.760 22.445 ( 1.740 2.169 -2.169) 3.527 23.120 ( -2.792 -7.342 7.342) 10.752 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 6.754 -2.225 -0.000) 7.111 2.114 ( 1.488 -1.281 -0.000) 1.963 2.132 ( 11.714 -10.045 -0.000) 15.431 2.413 ( -6.583 9.212 0.000) 11.322 2.627 ( -2.348 -1.863 0.000) 2.998 2.782 ( -2.478 -3.890 -0.000) 4.612 2.879 ( 7.949 3.832 -0.000) 8.825 2.897 ( 5.787 5.415 -0.000) 7.925 3.099 ( 1.964 -1.211 -0.000) 2.307 3.136 ( 2.497 0.012 -0.000) 2.497 3.271 ( 4.828 2.064 -0.000) 5.251 3.443 ( -5.993 -31.595 -0.000) 32.158 3.468 ( 7.579 -0.837 -0.000) 7.625 3.609 ( -3.146 -1.937 0.000) 3.695 3.846 ( -27.983 -4.143 0.000) 28.288 4.143 ( -17.631 -16.803 0.000) 24.355 4.378 ( 0.204 -25.563 -0.000) 25.563 4.503 ( -12.843 -3.273 0.000) 13.253 4.612 ( -3.259 -1.001 0.000) 3.409 4.762 ( -10.454 0.352 0.000) 10.460 4.863 ( -5.344 0.970 0.000) 5.431 4.866 ( 27.007 1.447 -0.000) 27.046 5.309 ( -1.441 30.751 0.000) 30.785 5.314 ( -6.232 -10.306 -0.000) 12.044 5.620 ( 20.077 0.712 -0.000) 20.089 5.922 ( 0.322 20.112 0.000) 20.114 6.358 ( 1.770 1.259 -0.000) 2.172 6.423 ( 0.977 -0.024 -0.000) 0.978 6.601 ( 7.450 12.467 0.000) 14.523 7.221 ( 5.651 -16.936 -0.000) 17.854 7.546 ( 3.606 -4.093 -0.000) 5.455 7.598 ( 2.001 -0.285 -0.000) 2.021 7.624 ( -0.407 0.164 0.000) 0.438 7.625 ( 5.317 -6.268 -0.000) 8.219 7.789 ( -2.123 -3.222 -0.000) 3.859 8.099 ( -11.049 15.858 0.000) 19.328 8.553 ( -5.887 -2.820 0.000) 6.528 8.623 ( -2.051 5.596 0.000) 5.960 8.962 ( -0.148 0.832 0.000) 0.845 9.010 ( 2.764 7.827 0.000) 8.301 9.207 ( -15.047 -9.137 0.000) 17.604 9.642 ( -6.311 -9.451 -0.000) 11.364 10.018 ( 3.516 5.011 0.000) 6.122 10.081 ( 1.224 2.442 0.000) 2.731 10.872 ( -12.042 -7.226 0.000) 14.043 11.597 ( 7.159 6.432 -0.000) 9.624 11.716 ( 7.299 5.952 -0.000) 9.418 11.929 ( 2.896 0.412 -0.000) 2.925 15.303 ( 12.514 -2.664 -0.000) 12.795 15.808 ( -3.110 12.837 0.000) 13.209 16.527 ( 0.170 0.098 -0.000) 0.196 17.093 ( -6.872 -4.079 0.000) 7.991 17.663 ( -14.107 -16.465 -0.000) 21.682 18.547 ( 17.975 15.915 -0.000) 24.008 21.685 ( -2.216 -3.195 -0.000) 3.889 21.774 ( -4.711 -2.061 0.000) 5.142 21.861 ( 2.507 0.635 -0.000) 2.586 22.233 ( 2.601 5.901 0.000) 6.449 22.493 ( 1.008 0.357 -0.000) 1.069 23.235 ( -3.921 -6.204 -0.000) 7.339 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 10.799 -3.659 4.753) 12.353 2.027 ( 12.536 -8.258 3.108) 15.330 2.109 ( 2.746 -2.235 2.380) 4.266 2.530 ( -4.024 5.817 1.584) 7.248 2.596 ( -2.952 -1.884 -1.047) 3.656 2.699 ( -5.542 -9.654 2.734) 11.462 2.905 ( 9.553 3.735 -2.809) 10.635 2.978 ( 5.459 2.326 2.516) 6.445 3.035 ( 0.813 -8.068 1.945) 8.339 3.130 ( 2.771 -1.713 0.953) 3.394 3.158 ( -0.160 -9.251 1.871) 9.440 3.297 ( 5.777 1.171 -0.200) 5.898 3.397 ( 8.561 0.064 -4.956) 9.892 3.720 ( -1.405 -1.198 14.453) 14.570 3.864 ( -28.813 -2.935 9.610) 30.515 3.923 ( -12.372 -17.262 1.353) 21.281 4.047 ( -14.399 -21.465 1.082) 25.870 4.501 ( -12.889 -1.553 3.446) 13.432 4.576 ( -7.298 -4.733 1.365) 8.805 4.784 ( -2.127 2.681 -1.231) 3.637 4.852 ( 14.648 1.395 -1.492) 14.789 4.960 ( 3.106 1.247 7.876) 8.558 5.149 ( -6.164 -11.333 -1.172) 12.954 5.620 ( 18.431 4.511 -2.798) 19.180 5.645 ( -1.319 20.156 -6.665) 21.270 6.160 ( 1.621 16.201 -1.414) 16.343 6.359 ( 1.484 -0.348 -8.382) 8.520 6.428 ( 2.093 0.473 5.279) 5.698 6.755 ( 7.177 2.470 7.506) 10.674 6.993 ( 8.403 -9.155 -6.069) 13.830 7.403 ( 4.477 -0.592 -6.173) 7.649 7.507 ( 0.213 -0.650 -7.069) 7.102 7.621 ( 9.650 -1.435 2.597) 10.096 7.661 ( 1.491 -3.868 5.803) 7.132 7.767 ( -4.994 -3.565 2.943) 6.805 8.280 ( -17.014 12.222 -3.813) 21.293 8.542 ( 0.677 -0.682 0.805) 1.254 8.728 ( -5.414 7.684 0.377) 9.407 8.917 ( -1.846 -0.453 -6.128) 6.416 9.068 ( -8.734 -3.312 2.504) 9.671 9.169 ( -7.796 3.158 1.170) 8.492 9.519 ( -6.379 -10.468 3.395) 12.720 10.077 ( 1.711 4.017 -0.824) 4.443 10.099 ( 0.630 2.079 -1.879) 2.872 10.795 ( -14.698 -5.720 2.300) 15.939 11.672 ( 8.364 6.171 -2.654) 10.728 11.788 ( 7.960 5.072 -0.696) 9.464 11.909 ( 4.714 0.059 -2.617) 5.392 15.275 ( 16.295 -3.490 2.267) 16.819 15.997 ( -5.131 16.407 -4.069) 17.666 16.424 ( 0.455 1.160 -11.685) 11.751 17.146 ( -9.886 -7.105 15.027) 19.339 17.457 ( -11.403 -13.690 1.481) 17.879 18.702 ( 18.126 12.412 -6.082) 22.795 21.653 ( -2.479 -2.996 1.645) 4.222 21.755 ( -5.985 -1.485 0.743) 6.211 21.867 ( 3.145 0.192 0.050) 3.151 22.323 ( 2.287 7.502 -0.870) 7.891 22.454 ( 1.476 0.560 -5.612) 5.829 23.182 ( -4.605 -8.430 6.580) 11.643 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 1.863 1.863 4.474) 5.192 2.144 ( -0.042 -0.042 2.789) 2.789 2.213 ( -2.281 -2.281 0.560) 3.273 2.418 ( 4.631 4.631 3.814) 7.579 2.593 ( -1.909 -1.909 -1.212) 2.959 2.731 ( -4.686 -4.686 -0.732) 6.667 2.938 ( 6.147 6.147 -3.467) 9.359 3.001 ( 5.992 5.992 1.455) 8.599 3.114 ( 0.458 0.458 -0.012) 0.648 3.149 ( 1.622 1.622 -2.485) 3.382 3.289 ( 1.018 1.018 -2.951) 3.284 3.408 ( -5.871 -5.871 -2.129) 8.572 3.441 ( -17.021 -17.021 11.177) 26.540 3.480 ( -11.273 -11.273 3.731) 16.373 3.748 ( -2.216 -2.216 15.925) 16.230 3.857 ( -23.191 -23.191 2.689) 32.907 4.353 ( -15.576 -15.576 -0.162) 22.028 4.361 ( -8.098 -8.098 -1.454) 11.544 4.528 ( -5.497 -5.497 9.813) 12.519 4.643 ( -2.613 -2.613 0.492) 3.728 4.886 ( -0.451 -0.451 2.147) 2.240 5.213 ( 13.388 13.388 -0.322) 18.937 5.231 ( -2.803 -2.803 -1.643) 4.291 5.310 ( 10.027 10.027 -2.527) 14.404 5.859 ( 12.016 12.016 -2.433) 17.166 5.958 ( 10.919 10.919 -0.779) 15.461 6.372 ( 0.548 0.548 -8.936) 8.970 6.437 ( 2.151 2.151 4.973) 5.830 6.742 ( 11.322 11.322 3.163) 16.321 7.235 ( -4.740 -4.740 0.320) 6.711 7.479 ( 0.212 0.212 -9.918) 9.923 7.480 ( -0.893 -0.893 -9.571) 9.654 7.604 ( -11.325 -11.325 -2.539) 16.215 7.692 ( -0.014 -0.014 2.949) 2.949 7.784 ( 2.007 2.007 7.108) 7.654 8.058 ( 2.005 2.005 0.674) 2.914 8.568 ( 1.949 1.949 3.504) 4.458 8.636 ( 2.064 2.064 1.500) 3.282 8.907 ( -0.839 -0.839 -6.417) 6.526 9.053 ( 1.501 1.501 0.482) 2.177 9.058 ( -8.359 -8.359 2.264) 12.036 9.549 ( -9.072 -9.072 2.591) 13.089 10.061 ( 3.073 3.073 -0.376) 4.362 10.090 ( 1.527 1.527 -1.286) 2.513 10.731 ( -10.475 -10.475 2.389) 15.005 11.687 ( 7.580 7.580 -2.180) 10.939 11.807 ( 6.975 6.975 -0.646) 9.885 11.941 ( 2.479 2.479 -3.479) 4.939 15.463 ( 7.191 7.191 2.717) 10.527 15.796 ( 4.638 4.638 -3.246) 7.319 16.420 ( 0.535 0.535 -12.771) 12.794 17.124 ( -6.502 -6.502 14.912) 17.519 17.476 ( -14.243 -14.243 0.929) 20.163 18.742 ( 16.084 16.084 -5.587) 23.423 21.662 ( -2.971 -2.971 1.842) 4.588 21.718 ( -4.048 -4.048 0.745) 5.773 21.890 ( 1.644 1.644 0.007) 2.325 22.283 ( 5.007 5.007 -0.226) 7.084 22.460 ( 0.951 0.951 -6.098) 6.244 23.209 ( -6.770 -6.770 6.319) 11.471 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 3.683 -3.183 3.183) 5.816 2.163 ( 1.578 -2.810 2.810) 4.275 2.176 ( 0.967 -2.758 2.758) 4.018 2.537 ( -0.301 -0.403 0.403) 0.645 2.537 ( -0.726 0.823 -0.823) 1.372 2.670 ( -5.226 -3.509 3.509) 7.207 2.956 ( 6.655 4.925 -4.925) 9.634 3.078 ( 5.988 2.099 -2.099) 6.683 3.084 ( 2.971 -2.650 2.650) 4.782 3.144 ( 0.624 2.593 -2.593) 3.719 3.235 ( -1.019 -11.444 11.444) 16.216 3.366 ( 1.664 -4.752 4.752) 6.924 3.371 ( -0.960 4.411 -4.411) 6.312 3.587 ( -28.691 -10.550 10.551) 32.338 3.588 ( -32.038 -12.516 12.516) 36.602 3.972 ( -3.721 -12.636 12.636) 18.254 4.070 ( 3.459 -11.825 11.825) 17.077 4.347 ( -18.900 -0.742 0.742) 18.929 4.585 ( -0.396 -5.555 5.555) 7.866 4.645 ( -8.725 -1.591 1.591) 9.010 4.879 ( -10.101 -5.385 5.385) 12.650 5.194 ( 16.193 0.397 -0.397) 16.202 5.235 ( 13.391 0.574 -0.574) 13.416 5.443 ( -3.205 13.734 -13.734) 19.686 5.892 ( 21.686 2.289 -2.289) 21.926 6.123 ( 1.325 10.538 -10.538) 14.962 6.250 ( 1.269 6.691 -6.691) 9.548 6.489 ( 2.870 1.345 -1.345) 3.443 6.942 ( 9.820 6.381 -6.381) 13.337 7.092 ( 6.606 -14.996 14.996) 22.212 7.382 ( 2.748 4.243 -4.243) 6.600 7.407 ( -0.195 4.540 -4.540) 6.424 7.522 ( -24.531 2.717 -2.717) 24.830 7.716 ( 1.387 -1.233 1.233) 2.228 7.851 ( 10.100 -5.888 5.888) 13.090 8.082 ( -8.111 3.543 -3.543) 9.534 8.616 ( 5.455 -0.846 0.846) 5.585 8.678 ( -1.053 1.035 -1.035) 1.803 8.840 ( 0.156 2.818 -2.818) 3.989 9.012 ( -4.165 -3.024 3.024) 5.970 9.070 ( -6.831 0.748 -0.748) 6.912 9.499 ( -7.473 -7.195 7.195) 12.625 10.086 ( 1.543 1.774 -1.774) 2.945 10.086 ( 1.685 1.569 -1.569) 2.787 10.674 ( -11.543 -6.571 6.571) 14.819 11.725 ( 7.604 5.581 -5.581) 10.960 11.867 ( 7.348 3.229 -3.229) 8.651 11.918 ( 3.353 3.990 -3.990) 6.564 15.532 ( 16.498 -2.238 2.238) 16.799 15.821 ( -6.033 10.028 -10.028) 15.411 16.315 ( 2.365 6.440 -6.440) 9.409 17.225 ( -7.036 -12.264 12.264) 18.717 17.347 ( -13.434 -7.346 7.346) 16.983 18.814 ( 15.982 11.605 -11.605) 22.908 21.655 ( -2.175 -3.321 3.321) 5.176 21.694 ( -5.447 -1.949 1.949) 6.105 21.902 ( 2.183 0.610 -0.610) 2.348 22.341 ( 4.359 3.237 -3.237) 6.321 22.397 ( 1.131 4.353 -4.353) 6.260 23.208 ( -6.809 -8.146 8.146) 13.382 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 3.395 3.395 3.395) 5.880 2.346 ( 3.884 3.884 3.884) 6.727 2.346 ( 3.884 3.884 3.884) 6.727 2.643 ( 0.744 0.744 0.744) 1.288 2.643 ( 0.744 0.744 0.744) 1.288 2.653 ( -0.834 -0.834 -0.834) 1.444 2.826 ( -1.706 -1.706 -1.706) 2.954 2.826 ( -1.706 -1.706 -1.706) 2.954 2.831 ( -1.277 -1.277 -1.277) 2.212 3.035 ( -0.107 -0.107 -0.107) 0.186 3.035 ( -0.107 -0.107 -0.107) 0.186 3.115 ( -3.538 -3.538 -3.538) 6.127 4.379 ( 6.135 6.135 6.135) 10.626 4.379 ( 6.135 6.135 6.135) 10.626 4.482 ( 1.050 1.050 1.050) 1.819 4.511 ( 2.775 2.775 2.775) 4.807 4.511 ( 2.775 2.775 2.775) 4.807 4.582 ( 3.733 3.733 3.733) 6.465 4.608 ( -4.573 -4.573 -4.573) 7.921 4.608 ( -4.573 -4.573 -4.573) 7.921 5.108 ( 5.205 5.205 5.205) 9.015 5.108 ( 5.205 5.205 5.205) 9.015 5.321 ( -4.767 -4.767 -4.767) 8.256 5.360 ( 9.701 9.701 9.701) 16.803 5.629 ( 3.449 3.449 3.449) 5.973 5.697 ( -7.500 -7.500 -7.500) 12.991 5.697 ( -7.500 -7.500 -7.500) 12.991 5.980 ( -7.739 -7.739 -7.739) 13.405 7.236 ( 7.653 7.653 7.653) 13.255 7.236 ( 7.653 7.653 7.653) 13.255 7.295 ( 2.380 2.380 2.380) 4.122 7.295 ( 2.380 2.380 2.380) 4.122 7.579 ( -0.635 -0.635 -0.635) 1.099 7.633 ( -13.428 -13.428 -13.428) 23.259 7.640 ( -4.994 -4.994 -4.994) 8.650 7.640 ( -4.994 -4.994 -4.994) 8.650 8.741 ( 2.159 2.159 2.159) 3.739 8.741 ( 2.159 2.159 2.159) 3.739 8.791 ( -1.491 -1.491 -1.491) 2.582 9.297 ( 0.249 0.249 0.249) 0.431 9.297 ( 0.249 0.249 0.249) 0.431 9.858 ( 0.175 0.175 0.175) 0.303 9.858 ( 0.175 0.175 0.175) 0.303 9.905 ( -1.724 -1.724 -1.724) 2.986 11.014 ( -0.402 -0.402 -0.402) 0.697 11.579 ( 0.709 0.709 0.709) 1.228 11.579 ( 0.709 0.709 0.709) 1.228 11.661 ( -2.660 -2.660 -2.660) 4.607 15.517 ( 8.631 8.631 8.631) 14.949 15.783 ( -5.237 -5.237 -5.237) 9.071 15.783 ( -5.237 -5.237 -5.237) 9.071 17.814 ( 2.773 2.773 2.773) 4.803 17.934 ( -0.741 -0.741 -0.741) 1.283 17.934 ( -0.741 -0.741 -0.741) 1.283 21.843 ( 0.936 0.936 0.936) 1.621 21.843 ( 0.936 0.936 0.936) 1.621 21.851 ( -0.128 -0.128 -0.128) 0.222 22.171 ( -1.330 -1.330 -1.330) 2.304 22.171 ( -1.330 -1.330 -1.330) 2.304 23.554 ( 1.572 1.572 1.572) 2.723 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 22.940 -0.000 -0.000) 22.940 1.609 ( 22.940 -0.000 -0.000) 22.940 2.009 ( 4.049 -0.000 -0.000) 4.049 2.503 ( -15.702 0.000 0.000) 15.702 2.648 ( 31.948 -0.000 -0.000) 31.948 2.649 ( -3.550 0.000 0.000) 3.550 2.649 ( -3.550 0.000 0.000) 3.550 2.872 ( -1.437 0.000 0.000) 1.437 2.973 ( 6.803 -0.000 -0.000) 6.803 3.034 ( 4.461 -0.000 -0.000) 4.461 3.034 ( 4.461 -0.000 -0.000) 4.461 3.181 ( 13.663 -0.000 -0.000) 13.663 3.237 ( 10.202 -0.000 -0.000) 10.202 3.657 ( -2.976 0.000 0.000) 2.976 3.657 ( -2.976 0.000 0.000) 2.976 3.974 ( 4.386 -0.000 -0.000) 4.386 3.974 ( 4.386 -0.000 -0.000) 4.386 4.632 ( 6.986 -0.000 -0.000) 6.986 4.632 ( 6.986 -0.000 -0.000) 6.986 4.807 ( -33.133 0.000 0.000) 33.133 4.807 ( -33.133 0.000 0.000) 33.133 4.925 ( 10.385 -0.000 -0.000) 10.385 5.323 ( -26.430 0.000 0.000) 26.430 5.405 ( 20.116 -0.000 -0.000) 20.116 6.202 ( -9.259 0.000 0.000) 9.259 6.339 ( 4.192 -0.000 -0.000) 4.192 6.339 ( 4.192 -0.000 -0.000) 4.192 6.362 ( 2.444 -0.000 -0.000) 2.444 6.362 ( 2.444 -0.000 -0.000) 2.444 7.168 ( 10.037 -0.000 -0.000) 10.037 7.256 ( 8.833 -0.000 -0.000) 8.833 7.256 ( 8.833 -0.000 -0.000) 8.833 7.514 ( 9.566 -0.000 -0.000) 9.566 7.613 ( 2.186 -0.000 -0.000) 2.186 7.613 ( 2.186 -0.000 -0.000) 2.186 8.577 ( -7.699 0.000 0.000) 7.699 8.956 ( -2.665 0.000 0.000) 2.665 8.956 ( -2.665 0.000 0.000) 2.665 9.030 ( -38.916 0.000 0.000) 38.916 9.077 ( -6.035 0.000 0.000) 6.035 9.325 ( -4.657 0.000 0.000) 4.657 9.325 ( -4.657 0.000 0.000) 4.657 10.159 ( -0.964 0.000 0.000) 0.964 10.159 ( -0.964 0.000 0.000) 0.964 10.918 ( -17.167 0.000 0.000) 17.167 11.753 ( 7.048 -0.000 -0.000) 7.048 11.754 ( 8.453 -0.000 -0.000) 8.453 11.754 ( 8.453 -0.000 -0.000) 8.453 14.978 ( 15.870 -0.000 -0.000) 15.870 16.526 ( 0.282 -0.000 -0.000) 0.282 16.526 ( 0.282 -0.000 -0.000) 0.282 16.893 ( -17.227 0.000 0.000) 17.227 17.368 ( -7.496 0.000 0.000) 7.496 18.705 ( 16.615 -0.000 -0.000) 16.615 21.638 ( -2.789 0.000 0.000) 2.789 21.815 ( -3.547 0.000 0.000) 3.547 21.826 ( 0.575 -0.000 -0.000) 0.575 22.475 ( 1.947 -0.000 -0.000) 1.947 22.475 ( 1.947 -0.000 -0.000) 1.947 22.997 ( -3.220 0.000 0.000) 3.220 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 15.038 -2.191 -0.000) 15.197 1.911 ( 15.538 -5.277 -0.000) 16.410 2.069 ( 3.224 -1.359 -0.000) 3.499 2.394 ( -16.212 -17.408 -0.000) 23.788 2.587 ( -2.739 3.388 0.000) 4.356 2.614 ( -2.121 -0.892 0.000) 2.301 2.881 ( -1.050 -3.064 -0.000) 3.239 2.966 ( 15.222 1.880 -0.000) 15.338 3.034 ( 6.485 3.502 -0.000) 7.370 3.108 ( 4.977 -1.624 -0.000) 5.235 3.114 ( 4.273 -1.820 -0.000) 4.645 3.350 ( 9.470 3.542 -0.000) 10.111 3.419 ( 17.552 -1.495 -0.000) 17.616 3.608 ( -3.975 0.227 0.000) 3.982 3.704 ( -3.503 -12.785 -0.000) 13.256 3.765 ( -34.269 -1.807 0.000) 34.317 3.823 ( -31.421 -10.560 0.000) 33.148 4.458 ( -14.471 -0.669 0.000) 14.487 4.492 ( -13.005 -5.209 0.000) 14.010 4.843 ( 6.443 3.859 -0.000) 7.511 4.882 ( 24.053 0.161 -0.000) 24.053 4.934 ( -7.689 2.920 0.000) 8.224 5.021 ( -9.579 -8.274 0.000) 12.657 5.679 ( 23.220 3.446 -0.000) 23.474 5.969 ( -7.628 15.214 0.000) 17.019 6.341 ( 2.485 8.859 0.000) 9.201 6.387 ( 3.488 0.579 -0.000) 3.536 6.413 ( 2.683 -0.772 -0.000) 2.792 6.520 ( 5.345 -16.304 -0.000) 17.158 7.155 ( 8.499 13.296 0.000) 15.780 7.404 ( 7.794 -4.377 -0.000) 8.939 7.457 ( 6.769 -6.541 -0.000) 9.413 7.606 ( 2.149 0.652 -0.000) 2.246 7.631 ( 0.682 0.194 -0.000) 0.709 7.668 ( 2.636 -4.253 -0.000) 5.004 8.442 ( -33.434 6.947 0.000) 34.148 8.540 ( 2.229 0.277 -0.000) 2.246 8.852 ( -4.211 9.614 0.000) 10.496 8.967 ( -6.150 -4.829 0.000) 7.819 8.987 ( -1.934 0.794 0.000) 2.090 9.216 ( -6.602 3.998 0.000) 7.719 9.338 ( -7.393 -11.202 -0.000) 13.421 10.129 ( -0.224 2.519 0.000) 2.529 10.137 ( -0.609 1.416 0.000) 1.542 10.711 ( -16.916 -3.763 0.000) 17.329 11.784 ( 8.948 6.487 -0.000) 11.052 11.847 ( 8.331 2.928 -0.000) 8.831 11.908 ( 6.626 -2.431 -0.000) 7.058 15.222 ( 17.989 -1.998 -0.000) 18.100 16.294 ( -4.343 21.315 0.000) 21.753 16.530 ( 0.300 0.057 -0.000) 0.306 16.867 ( -11.554 -15.577 -0.000) 19.395 17.295 ( -10.470 -7.353 0.000) 12.794 18.885 ( 18.053 7.594 -0.000) 19.585 21.609 ( -3.002 -1.746 0.000) 3.473 21.734 ( -6.791 -0.834 0.000) 6.842 21.869 ( 3.526 0.059 -0.000) 3.527 22.439 ( 2.002 7.772 0.000) 8.026 22.500 ( 1.880 0.161 -0.000) 1.887 23.008 ( -5.208 -8.644 -0.000) 10.092 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 5.414 0.237 -0.000) 5.419 2.119 ( 1.374 -0.905 -0.000) 1.645 2.141 ( 5.846 -6.093 -0.000) 8.444 2.483 ( -1.040 6.758 0.000) 6.837 2.514 ( -8.105 -19.890 -0.000) 21.478 2.619 ( -4.990 -6.458 -0.000) 8.161 2.935 ( -3.304 -11.699 -0.000) 12.157 3.059 ( 8.239 5.374 -0.000) 9.836 3.061 ( 5.141 4.569 -0.000) 6.878 3.150 ( -7.755 -1.835 0.000) 7.969 3.182 ( 3.694 0.477 -0.000) 3.725 3.297 ( -29.350 -4.662 0.000) 29.717 3.395 ( 5.858 4.293 -0.000) 7.262 3.487 ( -27.893 -16.729 0.000) 32.525 3.571 ( -3.122 -1.100 0.000) 3.310 3.614 ( 0.375 -2.865 -0.000) 2.890 4.019 ( 3.022 -24.286 -0.000) 24.473 4.351 ( -6.266 -2.649 0.000) 6.803 4.407 ( -18.545 -1.951 0.000) 18.647 4.615 ( -9.443 -1.491 0.000) 9.560 4.840 ( -10.079 -3.398 0.000) 10.636 5.213 ( 11.524 -0.601 -0.000) 11.540 5.238 ( 26.457 -1.387 -0.000) 26.493 5.627 ( -4.781 22.419 0.000) 22.923 5.939 ( 21.819 2.876 -0.000) 22.008 6.193 ( 1.852 16.816 0.000) 16.918 6.419 ( 3.572 2.093 -0.000) 4.141 6.441 ( 1.319 0.471 -0.000) 1.401 6.796 ( 5.852 -6.220 -0.000) 8.540 7.155 ( 9.164 -0.963 -0.000) 9.214 7.522 ( -15.131 -0.629 0.000) 15.144 7.550 ( 4.935 -3.554 -0.000) 6.081 7.584 ( 2.189 -3.428 -0.000) 4.068 7.621 ( -1.094 1.279 0.000) 1.683 7.692 ( -7.084 -1.335 0.000) 7.208 8.080 ( -8.497 -0.072 0.000) 8.497 8.602 ( 8.741 4.183 -0.000) 9.690 8.688 ( -0.936 6.784 0.000) 6.848 8.935 ( -6.116 -3.583 0.000) 7.089 8.974 ( 0.382 0.613 0.000) 0.722 9.087 ( -3.810 2.658 0.000) 4.646 9.382 ( -10.053 -11.996 -0.000) 15.651 10.100 ( 1.147 2.418 0.000) 2.676 10.115 ( 0.251 1.136 0.000) 1.163 10.584 ( -13.537 -8.439 0.000) 15.952 11.810 ( 8.831 7.726 -0.000) 11.734 11.896 ( 7.302 5.413 -0.000) 9.090 11.990 ( 4.349 1.217 -0.000) 4.517 15.487 ( 16.975 0.020 -0.000) 16.975 15.972 ( -2.803 16.406 0.000) 16.643 16.532 ( 0.251 0.156 -0.000) 0.296 16.898 ( -8.229 -8.920 -0.000) 12.136 17.278 ( -13.481 -13.359 0.000) 18.979 18.982 ( 17.024 13.258 -0.000) 21.577 21.606 ( -2.778 -3.291 -0.000) 4.306 21.669 ( -5.792 -2.531 0.000) 6.321 21.908 ( 2.961 1.036 -0.000) 3.137 22.367 ( 3.489 7.060 0.000) 7.875 22.517 ( 1.393 0.713 -0.000) 1.565 23.050 ( -7.402 -9.360 -0.000) 11.933 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 7.196 -1.422 1.422) 7.472 2.081 ( 6.839 -2.820 2.820) 7.916 2.119 ( 2.348 -1.450 1.450) 3.118 2.304 ( -14.329 -18.461 18.461) 29.782 2.563 ( -3.467 0.831 -0.831) 3.661 2.564 ( -3.343 0.425 -0.425) 3.396 2.882 ( -1.734 -2.446 2.446) 3.869 3.076 ( 7.271 3.799 -3.799) 9.040 3.126 ( 3.972 1.324 -1.324) 4.391 3.153 ( 2.829 -0.521 0.521) 2.923 3.173 ( 0.860 -0.322 0.322) 0.973 3.295 ( -36.605 -6.439 6.439) 37.720 3.305 ( -32.567 -6.000 6.000) 33.654 3.439 ( 4.344 2.537 -2.537) 5.635 3.520 ( 1.131 2.536 -2.536) 3.760 3.696 ( -2.464 -7.919 7.919) 11.467 3.796 ( 10.748 -7.738 7.738) 15.339 4.328 ( -12.179 -0.700 0.700) 12.219 4.405 ( -5.305 -6.154 6.154) 10.193 4.604 ( -18.589 -1.141 1.141) 18.659 4.816 ( -13.644 0.020 -0.020) 13.644 5.209 ( 22.893 0.405 -0.405) 22.900 5.227 ( 21.349 -0.771 0.771) 21.376 5.793 ( -6.508 10.964 -10.964) 16.816 5.960 ( 21.725 2.879 -2.879) 22.104 6.354 ( 1.990 6.224 -6.224) 9.024 6.390 ( 1.761 3.507 -3.507) 5.263 6.473 ( 4.216 -1.152 1.152) 4.520 6.683 ( 5.262 -14.034 14.034) 20.533 7.175 ( 6.857 9.176 -9.176) 14.677 7.484 ( 3.958 2.197 -2.197) 5.031 7.525 ( 1.251 3.302 -3.302) 4.835 7.581 ( -18.904 2.281 -2.281) 19.177 7.608 ( 2.496 -5.868 5.868) 8.666 7.712 ( 4.095 -2.768 2.768) 5.665 8.071 ( -17.257 -3.742 3.742) 18.050 8.632 ( 10.279 1.099 -1.099) 10.396 8.759 ( -2.683 5.220 -5.220) 7.855 8.907 ( 0.340 1.891 -1.891) 2.696 8.976 ( -1.777 -0.192 0.192) 1.797 9.109 ( -8.611 1.572 -1.572) 8.893 9.285 ( -8.753 -8.376 8.376) 14.728 10.119 ( 0.020 0.991 -0.991) 1.402 10.122 ( -0.125 0.951 -0.951) 1.351 10.524 ( -14.540 -4.326 4.326) 15.775 11.867 ( 8.617 4.742 -4.742) 10.919 11.943 ( 7.402 2.182 -2.182) 8.019 11.986 ( 5.504 0.949 -0.949) 5.665 15.484 ( 19.277 -1.287 1.287) 19.363 16.130 ( -6.163 12.866 -12.866) 19.211 16.467 ( 0.634 4.575 -4.575) 6.500 16.878 ( -7.330 -13.641 13.641) 20.636 17.170 ( -13.221 -5.357 5.357) 15.237 19.074 ( 17.114 7.236 -7.236) 19.941 21.583 ( -2.809 -1.977 1.977) 3.963 21.652 ( -6.323 -1.159 1.159) 6.532 21.916 ( 3.601 0.405 -0.405) 3.646 22.445 ( 2.422 4.340 -4.340) 6.599 22.492 ( 1.620 2.567 -2.567) 3.975 22.985 ( -7.328 -7.935 7.935) 13.403 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 1.672 1.672 3.127) 3.921 2.145 ( 0.076 0.076 1.937) 1.940 2.165 ( -1.166 -1.166 -0.293) 1.675 2.458 ( -12.196 -12.196 6.331) 18.373 2.472 ( -13.538 -13.538 7.431) 20.537 2.491 ( -5.874 -5.874 4.943) 9.666 2.906 ( -9.754 -9.754 7.876) 15.884 2.954 ( -8.376 -8.376 6.319) 13.426 3.100 ( -23.139 -23.139 2.635) 32.830 3.101 ( 5.512 5.512 -3.936) 8.733 3.169 ( 4.670 4.670 0.980) 6.676 3.211 ( 2.573 2.573 -2.248) 4.277 3.217 ( -0.198 -0.198 -0.603) 0.665 3.453 ( 3.980 3.980 -1.148) 5.745 3.503 ( 0.348 0.348 -4.029) 4.059 3.733 ( -3.072 -3.072 11.207) 12.019 4.028 ( -6.157 -6.157 1.820) 8.895 4.142 ( -6.743 -6.743 -3.796) 10.264 4.415 ( -2.990 -2.990 14.275) 14.888 4.552 ( -4.187 -4.187 0.637) 5.956 4.662 ( -12.465 -12.465 -0.813) 17.646 5.378 ( 10.717 10.717 1.303) 15.212 5.505 ( 8.192 8.192 -4.947) 12.597 5.542 ( 6.538 6.538 -6.771) 11.460 6.167 ( 10.483 10.483 -1.992) 14.958 6.228 ( 8.657 8.657 -1.811) 12.377 6.392 ( 0.887 0.887 -8.664) 8.754 6.507 ( 2.778 2.778 3.576) 5.312 6.901 ( -2.613 -2.613 12.601) 13.131 7.215 ( -16.758 -16.758 -2.125) 23.795 7.243 ( 8.151 8.151 -9.317) 14.822 7.492 ( 1.877 1.877 -6.406) 6.935 7.506 ( 1.563 1.563 -6.622) 6.981 7.674 ( -1.373 -1.373 4.313) 4.730 7.793 ( 0.203 0.203 12.894) 12.897 7.998 ( -6.237 -6.237 -1.876) 9.018 8.709 ( 3.479 3.479 0.473) 4.943 8.714 ( 6.766 6.766 -1.551) 9.694 8.890 ( 1.327 1.327 -1.031) 2.142 8.967 ( -0.549 -0.549 -1.152) 1.390 9.014 ( -3.805 -3.805 -2.858) 6.093 9.288 ( -9.951 -9.951 6.850) 15.652 10.111 ( 0.855 0.855 -0.314) 1.249 10.115 ( 0.396 0.396 -0.539) 0.777 10.453 ( -9.702 -9.702 4.325) 14.386 11.893 ( 7.183 7.183 -3.993) 10.914 11.978 ( 5.504 5.504 -0.921) 7.838 12.018 ( 3.060 3.060 -3.248) 5.411 15.699 ( 10.165 10.165 2.556) 14.601 15.917 ( 3.893 3.893 -9.149) 10.678 16.445 ( 1.373 1.373 -8.444) 8.664 16.934 ( -7.153 -7.153 15.636) 18.623 17.108 ( -13.346 -13.346 2.023) 18.983 19.141 ( 13.331 13.331 -7.051) 20.129 21.584 ( -2.734 -2.734 2.301) 4.499 21.609 ( -3.853 -3.853 1.033) 5.545 21.941 ( 2.210 2.210 -0.728) 3.209 22.419 ( 4.784 4.784 -0.469) 6.782 22.490 ( 1.208 1.208 -5.526) 5.784 22.993 ( -8.905 -8.905 7.306) 14.559 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -19.345 0.000 0.000) 19.345 2.039 ( 8.262 -0.000 -0.000) 8.262 2.039 ( 8.262 -0.000 -0.000) 8.262 2.100 ( 2.600 -0.000 -0.000) 2.600 2.574 ( -5.379 0.000 0.000) 5.379 2.574 ( -5.379 0.000 0.000) 5.379 2.865 ( 0.225 -0.000 -0.000) 0.225 3.127 ( -12.146 0.000 0.000) 12.146 3.127 ( -12.146 0.000 0.000) 12.146 3.152 ( 5.991 -0.000 -0.000) 5.991 3.160 ( 10.658 -0.000 -0.000) 10.658 3.219 ( -25.007 0.000 0.000) 25.007 3.219 ( -25.007 0.000 0.000) 25.007 3.509 ( 7.985 -0.000 -0.000) 7.985 3.558 ( -4.265 0.000 0.000) 4.265 3.558 ( -4.265 0.000 0.000) 4.265 3.688 ( 19.676 -0.000 -0.000) 19.676 4.316 ( -7.745 0.000 0.000) 7.745 4.316 ( -7.745 0.000 0.000) 7.745 4.589 ( -24.241 0.000 0.000) 24.241 4.826 ( -13.641 0.000 0.000) 13.641 5.214 ( 24.264 -0.000 -0.000) 24.264 5.214 ( 24.264 -0.000 -0.000) 24.264 5.955 ( -8.472 0.000 0.000) 8.472 6.018 ( 21.437 -0.000 -0.000) 21.437 6.434 ( 2.688 -0.000 -0.000) 2.688 6.434 ( 2.688 -0.000 -0.000) 2.688 6.461 ( 4.441 -0.000 -0.000) 4.441 6.461 ( 4.441 -0.000 -0.000) 4.441 7.333 ( -4.641 0.000 0.000) 4.641 7.483 ( 7.736 -0.000 -0.000) 7.736 7.483 ( 7.736 -0.000 -0.000) 7.736 7.638 ( -0.850 0.000 0.000) 0.850 7.640 ( 0.550 -0.000 -0.000) 0.550 7.640 ( 0.550 -0.000 -0.000) 0.550 7.984 ( -30.372 0.000 0.000) 30.372 8.649 ( 11.811 -0.000 -0.000) 11.811 8.917 ( -5.399 0.000 0.000) 5.399 8.933 ( 0.346 -0.000 -0.000) 0.346 8.933 ( 0.346 -0.000 -0.000) 0.346 9.133 ( -8.961 0.000 0.000) 8.961 9.133 ( -8.961 0.000 0.000) 8.961 10.135 ( -0.819 0.000 0.000) 0.819 10.135 ( -0.819 0.000 0.000) 0.819 10.462 ( -15.542 0.000 0.000) 15.542 11.958 ( 7.641 -0.000 -0.000) 7.641 11.973 ( 7.430 -0.000 -0.000) 7.430 11.973 ( 7.430 -0.000 -0.000) 7.430 15.467 ( 20.057 -0.000 -0.000) 20.057 16.464 ( -13.840 0.000 0.000) 13.840 16.534 ( 0.311 -0.000 -0.000) 0.311 16.534 ( 0.311 -0.000 -0.000) 0.311 17.091 ( -13.243 0.000 0.000) 13.243 19.175 ( 17.235 -0.000 -0.000) 17.235 21.555 ( -3.050 0.000 0.000) 3.050 21.636 ( -6.640 0.000 0.000) 6.640 21.922 ( 4.277 -0.000 -0.000) 4.277 22.527 ( 1.807 -0.000 -0.000) 1.807 22.527 ( 1.807 -0.000 -0.000) 1.807 22.851 ( -7.751 0.000 0.000) 7.751 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -13.772 -25.656 -0.000) 29.119 2.098 ( -0.275 -0.849 -0.000) 0.893 2.131 ( 1.874 -3.985 -0.000) 4.403 2.134 ( 1.141 -1.329 -0.000) 1.752 2.330 ( -33.236 -3.743 0.000) 33.446 2.368 ( -27.438 -8.673 0.000) 28.776 2.841 ( -3.236 0.960 0.000) 3.375 2.882 ( -3.387 -1.771 0.000) 3.822 2.884 ( -11.471 -6.195 0.000) 13.037 3.192 ( 4.816 3.170 -0.000) 5.766 3.207 ( 4.115 2.332 -0.000) 4.730 3.229 ( 2.587 0.116 -0.000) 2.589 3.263 ( 6.235 2.297 -0.000) 6.645 3.495 ( -0.070 1.341 0.000) 1.342 3.510 ( -3.544 -1.286 0.000) 3.770 3.605 ( -3.227 -5.662 -0.000) 6.517 3.931 ( 11.415 -2.864 -0.000) 11.769 4.206 ( -9.588 2.621 0.000) 9.940 4.242 ( -5.142 -2.088 0.000) 5.550 4.431 ( -4.973 -10.447 -0.000) 11.570 4.612 ( -16.190 0.710 0.000) 16.206 5.472 ( 16.421 4.984 -0.000) 17.161 5.519 ( 19.043 -2.123 -0.000) 19.161 5.779 ( -5.693 11.100 0.000) 12.475 6.240 ( 16.254 2.856 -0.000) 16.503 6.396 ( 1.563 9.482 0.000) 9.610 6.460 ( 1.337 0.219 -0.000) 1.355 6.505 ( 3.892 2.100 -0.000) 4.422 6.652 ( 3.400 -16.416 -0.000) 16.765 7.102 ( -25.776 -2.453 0.000) 25.893 7.489 ( 4.181 14.603 0.000) 15.190 7.571 ( 2.270 -1.403 -0.000) 2.669 7.576 ( 2.574 -2.065 -0.000) 3.300 7.627 ( -2.415 0.919 0.000) 2.584 7.653 ( 3.580 2.080 -0.000) 4.140 7.902 ( -3.996 -10.668 -0.000) 11.392 8.767 ( -1.383 6.825 0.000) 6.963 8.797 ( 10.748 3.270 -0.000) 11.235 8.920 ( 0.532 1.532 0.000) 1.622 8.983 ( 0.926 -1.447 -0.000) 1.718 9.019 ( -6.579 0.029 0.000) 6.579 9.082 ( -10.738 -9.743 0.000) 14.500 10.122 ( -0.460 0.358 0.000) 0.583 10.122 ( -0.352 0.418 0.000) 0.547 10.317 ( -11.262 -5.693 0.000) 12.619 12.007 ( 6.948 5.148 -0.000) 8.648 12.041 ( 5.640 3.022 -0.000) 6.399 12.067 ( 4.588 0.768 -0.000) 4.652 15.740 ( 19.611 0.592 -0.000) 19.620 16.143 ( -5.399 16.037 0.000) 16.921 16.537 ( 0.239 0.117 -0.000) 0.266 16.667 ( -4.096 -11.721 -0.000) 12.416 16.945 ( -15.135 -7.636 0.000) 16.952 19.334 ( 13.854 7.657 -0.000) 15.829 21.533 ( -2.380 -2.109 0.000) 3.180 21.566 ( -4.973 -1.588 0.000) 5.220 21.974 ( 4.262 1.562 -0.000) 4.539 22.495 ( 2.227 5.786 0.000) 6.200 22.545 ( 1.292 0.575 -0.000) 1.414 22.811 ( -8.896 -8.865 0.000) 12.559 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -19.174 -19.174 19.174) 33.210 1.999 ( -22.063 -22.063 13.838) 34.133 1.999 ( -16.580 -16.580 24.805) 34.133 2.147 ( -0.054 -0.054 -0.474) 0.480 2.147 ( 0.298 0.298 0.230) 0.480 2.152 ( -0.103 -0.103 0.103) 0.179 2.837 ( 0.631 0.631 -0.921) 1.282 2.837 ( 0.824 0.824 -0.534) 1.282 2.877 ( -1.135 -1.135 1.135) 1.966 3.220 ( 3.186 3.186 -3.186) 5.518 3.245 ( 1.200 1.200 -1.754) 2.441 3.245 ( 1.569 1.569 -1.016) 2.441 3.309 ( 3.557 3.557 -3.557) 6.160 3.487 ( -1.381 -1.381 1.294) 2.342 3.487 ( -1.323 -1.323 1.410) 2.342 3.568 ( -6.342 -6.342 6.342) 10.984 4.055 ( -0.002 -0.002 -7.588) 7.588 4.055 ( 5.058 5.058 2.531) 7.588 4.308 ( -7.536 -7.536 7.536) 13.053 4.425 ( -5.120 -5.120 -0.226) 7.244 4.425 ( -1.556 -1.556 6.902) 7.244 5.655 ( 3.346 3.346 -8.464) 9.697 5.655 ( 6.758 6.758 -1.640) 9.697 5.667 ( 4.705 4.705 -4.705) 8.149 6.394 ( 2.863 2.863 -7.586) 8.599 6.394 ( 6.012 6.012 -1.289) 8.599 6.428 ( 2.549 2.549 -2.549) 4.415 6.561 ( 0.844 0.844 -0.844) 1.462 6.779 ( -13.979 -13.979 -1.199) 19.805 6.779 ( -3.860 -3.860 19.038) 19.805 7.523 ( 10.574 10.574 -10.574) 18.315 7.551 ( 1.557 1.557 -1.972) 2.956 7.551 ( 1.834 1.834 -1.419) 2.956 7.624 ( -2.249 -2.249 2.249) 3.896 7.818 ( -5.429 -5.429 -3.987) 8.652 7.818 ( 0.848 0.848 8.568) 8.652 8.802 ( -1.263 -1.263 -4.916) 5.230 8.802 ( 2.856 2.856 3.322) 5.230 8.961 ( 0.635 0.635 -2.600) 2.751 8.961 ( 1.945 1.945 0.020) 2.751 8.962 ( 2.140 2.140 -2.140) 3.706 9.030 ( -9.097 -9.097 9.097) 15.756 10.118 ( -0.116 -0.116 0.005) 0.163 10.118 ( -0.042 -0.042 0.153) 0.163 10.239 ( -5.874 -5.874 5.874) 10.174 12.051 ( 4.376 4.376 -4.376) 7.580 12.091 ( 2.133 2.133 -3.108) 4.331 12.091 ( 2.783 2.783 -1.808) 4.331 15.989 ( 1.550 1.550 -15.536) 15.690 15.989 ( 10.874 10.874 3.111) 15.690 16.495 ( 2.304 2.304 -2.304) 3.990 16.764 ( -12.008 -12.008 1.887) 17.087 16.764 ( -5.261 -5.261 15.382) 17.087 19.429 ( 7.722 7.722 -7.722) 13.375 21.524 ( -2.290 -2.290 1.271) 3.479 21.524 ( -1.611 -1.611 2.630) 3.479 22.008 ( 2.628 2.628 -2.628) 4.553 22.524 ( 1.402 1.402 -3.527) 4.046 22.524 ( 2.819 2.819 -0.693) 4.046 22.760 ( -7.882 -7.882 7.882) 13.652 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -9.817 0.000 0.000) 9.817 1.751 ( -31.707 0.000 0.000) 31.707 1.751 ( -31.707 0.000 0.000) 31.707 2.146 ( 0.865 -0.000 -0.000) 0.865 2.153 ( -0.374 0.000 0.000) 0.374 2.153 ( -0.374 0.000 0.000) 0.374 2.855 ( 2.092 -0.000 -0.000) 2.092 2.855 ( 2.092 -0.000 -0.000) 2.092 2.871 ( 0.160 -0.000 -0.000) 0.160 3.264 ( 2.638 -0.000 -0.000) 2.638 3.264 ( 2.638 -0.000 -0.000) 2.638 3.268 ( 2.320 -0.000 -0.000) 2.320 3.361 ( 4.346 -0.000 -0.000) 4.346 3.453 ( -2.986 0.000 0.000) 2.986 3.453 ( -2.986 0.000 0.000) 2.986 3.486 ( -7.060 0.000 0.000) 7.060 4.079 ( 8.999 -0.000 -0.000) 8.999 4.169 ( -3.093 0.000 0.000) 3.093 4.169 ( -3.093 0.000 0.000) 3.093 4.318 ( 2.314 -0.000 -0.000) 2.314 4.434 ( -11.623 0.000 0.000) 11.623 5.697 ( 9.928 -0.000 -0.000) 9.928 5.697 ( 9.928 -0.000 -0.000) 9.928 5.788 ( -3.438 0.000 0.000) 3.438 6.426 ( 8.005 -0.000 -0.000) 8.005 6.476 ( 0.623 -0.000 -0.000) 0.623 6.476 ( 0.623 -0.000 -0.000) 0.623 6.564 ( 2.361 -0.000 -0.000) 2.361 6.564 ( 2.361 -0.000 -0.000) 2.361 6.734 ( -21.581 0.000 0.000) 21.581 7.574 ( -0.063 0.000 0.000) 0.063 7.574 ( -0.063 0.000 0.000) 0.063 7.584 ( -1.611 0.000 0.000) 1.611 7.745 ( 5.481 -0.000 -0.000) 5.481 7.745 ( 5.481 -0.000 -0.000) 5.481 7.774 ( 1.433 -0.000 -0.000) 1.433 8.812 ( -2.157 0.000 0.000) 2.157 8.844 ( -6.295 0.000 0.000) 6.295 8.844 ( -6.295 0.000 0.000) 6.295 8.958 ( 7.484 -0.000 -0.000) 7.484 9.006 ( 0.293 -0.000 -0.000) 0.293 9.006 ( 0.293 -0.000 -0.000) 0.293 10.117 ( -0.455 0.000 0.000) 0.455 10.117 ( -0.455 0.000 0.000) 0.455 10.156 ( -6.267 0.000 0.000) 6.267 12.118 ( 3.498 -0.000 -0.000) 3.498 12.121 ( 3.091 -0.000 -0.000) 3.091 12.121 ( 3.091 -0.000 -0.000) 3.091 16.006 ( 18.264 -0.000 -0.000) 18.264 16.198 ( -5.337 0.000 0.000) 5.337 16.541 ( 0.140 -0.000 -0.000) 0.140 16.541 ( 0.140 -0.000 -0.000) 0.140 16.681 ( -15.729 0.000 0.000) 15.729 19.535 ( 7.875 -0.000 -0.000) 7.875 21.493 ( -1.341 0.000 0.000) 1.341 21.502 ( -2.766 0.000 0.000) 2.766 22.052 ( 4.587 -0.000 -0.000) 4.587 22.563 ( 0.742 -0.000 -0.000) 0.742 22.563 ( 0.742 -0.000 -0.000) 0.742 22.622 ( -7.252 0.000 0.000) 7.252 =================== 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 3/43740 10.0 1209.305 1209.305 1209.305 0.000 -0.000 -0.000 3/43740 20.0 145.644 145.644 145.644 0.000 -0.000 -0.000 3/43740 30.0 52.651 52.651 52.651 0.000 -0.000 -0.000 3/43740 40.0 28.801 28.801 28.801 0.000 -0.000 -0.000 3/43740 50.0 19.265 19.265 19.265 0.000 -0.000 -0.000 3/43740 60.0 14.405 14.405 14.405 0.000 -0.000 -0.000 3/43740 70.0 11.532 11.532 11.532 0.000 -0.000 -0.000 3/43740 80.0 9.656 9.656 9.656 0.000 -0.000 -0.000 3/43740 90.0 8.338 8.338 8.338 0.000 -0.000 -0.000 3/43740 100.0 7.362 7.362 7.362 0.000 -0.000 -0.000 3/43740 110.0 6.606 6.606 6.606 0.000 -0.000 -0.000 3/43740 120.0 6.001 6.001 6.001 0.000 -0.000 -0.000 3/43740 130.0 5.505 5.505 5.505 0.000 -0.000 -0.000 3/43740 140.0 5.089 5.089 5.089 0.000 -0.000 -0.000 3/43740 150.0 4.735 4.735 4.735 0.000 -0.000 -0.000 3/43740 160.0 4.429 4.429 4.429 0.000 -0.000 -0.000 3/43740 170.0 4.162 4.162 4.162 0.000 -0.000 -0.000 3/43740 180.0 3.926 3.926 3.926 0.000 -0.000 -0.000 3/43740 190.0 3.716 3.716 3.716 0.000 -0.000 -0.000 3/43740 200.0 3.529 3.529 3.529 0.000 -0.000 -0.000 3/43740 210.0 3.359 3.359 3.359 0.000 -0.000 -0.000 3/43740 220.0 3.206 3.206 3.206 0.000 -0.000 -0.000 3/43740 230.0 3.067 3.067 3.067 0.000 -0.000 -0.000 3/43740 240.0 2.939 2.939 2.939 0.000 -0.000 -0.000 3/43740 250.0 2.822 2.822 2.822 0.000 -0.000 -0.000 3/43740 260.0 2.714 2.714 2.714 0.000 -0.000 -0.000 3/43740 270.0 2.614 2.614 2.614 0.000 -0.000 -0.000 3/43740 280.0 2.521 2.521 2.521 0.000 -0.000 -0.000 3/43740 290.0 2.435 2.435 2.435 0.000 -0.000 -0.000 3/43740 300.0 2.355 2.355 2.355 0.000 -0.000 -0.000 3/43740 310.0 2.280 2.280 2.280 0.000 -0.000 -0.000 3/43740 320.0 2.209 2.209 2.209 0.000 -0.000 -0.000 3/43740 330.0 2.143 2.143 2.143 0.000 -0.000 -0.000 3/43740 340.0 2.081 2.081 2.081 0.000 -0.000 -0.000 3/43740 350.0 2.022 2.022 2.022 0.000 -0.000 -0.000 3/43740 360.0 1.966 1.966 1.966 0.000 -0.000 -0.000 3/43740 370.0 1.914 1.914 1.914 0.000 -0.000 -0.000 3/43740 380.0 1.864 1.864 1.864 0.000 -0.000 -0.000 3/43740 390.0 1.817 1.817 1.817 0.000 -0.000 -0.000 3/43740 400.0 1.772 1.772 1.772 0.000 -0.000 -0.000 3/43740 410.0 1.730 1.730 1.730 0.000 -0.000 -0.000 3/43740 420.0 1.689 1.689 1.689 0.000 -0.000 -0.000 3/43740 430.0 1.650 1.650 1.650 0.000 -0.000 -0.000 3/43740 440.0 1.613 1.613 1.613 0.000 -0.000 -0.000 3/43740 450.0 1.578 1.578 1.578 0.000 -0.000 -0.000 3/43740 460.0 1.544 1.544 1.544 0.000 -0.000 -0.000 3/43740 470.0 1.512 1.512 1.512 0.000 -0.000 -0.000 3/43740 480.0 1.481 1.481 1.481 0.000 -0.000 -0.000 3/43740 490.0 1.451 1.451 1.451 0.000 -0.000 -0.000 3/43740 500.0 1.422 1.422 1.422 0.000 -0.000 -0.000 3/43740 510.0 1.395 1.395 1.395 0.000 -0.000 -0.000 3/43740 520.0 1.368 1.368 1.368 0.000 -0.000 -0.000 3/43740 530.0 1.343 1.343 1.343 0.000 -0.000 -0.000 3/43740 540.0 1.318 1.318 1.318 0.000 -0.000 -0.000 3/43740 550.0 1.294 1.294 1.294 0.000 -0.000 -0.000 3/43740 560.0 1.271 1.271 1.271 0.000 -0.000 -0.000 3/43740 570.0 1.249 1.249 1.249 0.000 -0.000 -0.000 3/43740 580.0 1.228 1.228 1.228 0.000 -0.000 -0.000 3/43740 590.0 1.208 1.208 1.208 0.000 -0.000 -0.000 3/43740 600.0 1.188 1.188 1.188 0.000 -0.000 -0.000 3/43740 610.0 1.168 1.168 1.168 0.000 -0.000 -0.000 3/43740 620.0 1.150 1.150 1.150 0.000 -0.000 -0.000 3/43740 630.0 1.132 1.132 1.132 0.000 -0.000 -0.000 3/43740 640.0 1.114 1.114 1.114 0.000 -0.000 -0.000 3/43740 650.0 1.097 1.097 1.097 0.000 -0.000 -0.000 3/43740 660.0 1.081 1.081 1.081 0.000 -0.000 -0.000 3/43740 670.0 1.065 1.065 1.065 0.000 -0.000 -0.000 3/43740 680.0 1.049 1.049 1.049 0.000 -0.000 -0.000 3/43740 690.0 1.034 1.034 1.034 0.000 -0.000 -0.000 3/43740 700.0 1.020 1.020 1.020 0.000 -0.000 -0.000 3/43740 710.0 1.005 1.005 1.005 0.000 -0.000 -0.000 3/43740 720.0 0.992 0.992 0.992 0.000 -0.000 -0.000 3/43740 730.0 0.978 0.978 0.978 0.000 -0.000 -0.000 3/43740 740.0 0.965 0.965 0.965 0.000 -0.000 -0.000 3/43740 750.0 0.952 0.952 0.952 0.000 -0.000 -0.000 3/43740 760.0 0.940 0.940 0.940 0.000 -0.000 -0.000 3/43740 770.0 0.928 0.928 0.928 0.000 -0.000 -0.000 3/43740 780.0 0.916 0.916 0.916 0.000 -0.000 -0.000 3/43740 790.0 0.904 0.904 0.904 0.000 -0.000 -0.000 3/43740 800.0 0.893 0.893 0.893 0.000 -0.000 -0.000 3/43740 810.0 0.882 0.882 0.882 0.000 -0.000 -0.000 3/43740 820.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/43740 830.0 0.861 0.861 0.861 0.000 -0.000 -0.000 3/43740 840.0 0.851 0.851 0.851 0.000 -0.000 -0.000 3/43740 850.0 0.841 0.841 0.841 0.000 -0.000 -0.000 3/43740 860.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/43740 870.0 0.822 0.822 0.822 0.000 -0.000 -0.000 3/43740 880.0 0.813 0.813 0.813 0.000 -0.000 -0.000 3/43740 890.0 0.804 0.804 0.804 0.000 -0.000 -0.000 3/43740 900.0 0.795 0.795 0.795 0.000 -0.000 -0.000 3/43740 910.0 0.786 0.786 0.786 0.000 -0.000 -0.000 3/43740 920.0 0.778 0.778 0.778 0.000 -0.000 -0.000 3/43740 930.0 0.769 0.769 0.769 0.000 -0.000 -0.000 3/43740 940.0 0.761 0.761 0.761 0.000 -0.000 -0.000 3/43740 950.0 0.753 0.753 0.753 0.000 -0.000 -0.000 3/43740 960.0 0.745 0.745 0.745 0.000 -0.000 -0.000 3/43740 970.0 0.738 0.738 0.738 0.000 -0.000 -0.000 3/43740 980.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/43740 990.0 0.723 0.723 0.723 0.000 -0.000 -0.000 3/43740 1000.0 0.716 0.716 0.716 0.000 -0.000 -0.000 3/43740 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:27:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|