----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:30:49]------------------------- 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 -5.075071175000000 5.075071175000000 5.075071175000000 b 5.075071175000000 -5.075071175000000 5.075071175000000 c 5.075071175000000 5.075071175000000 -5.075071175000000 Atomic positions (fractional): *1 Cl 0.24842394487713 0.49684788975425 0.24842394487713 35.453 *2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 5 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 6 Cl 0.50315211024574 0.75157605512287 0.75157605512287 35.453 7 Cl 0.24842394487713 1.00000000000000 0.75157605512287 35.453 8 Cl 1.00000000000000 0.24842394487713 0.75157605512287 35.453 9 Cl 0.49684788975425 0.24842394487713 0.24842394487713 35.453 10 Cl 0.24842394487713 0.75157605512287 1.00000000000000 35.453 11 Cl 0.75157605512287 0.75157605512287 0.50315211024574 35.453 12 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 13 Cl 0.75157605512287 0.50315211024574 0.75157605512287 35.453 14 Cl 0.75157605512287 0.24842394487713 1.00000000000000 35.453 15 Cl 0.24842394487713 0.24842394487713 0.49684788975426 35.453 *16 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 *17 Zr 0.75968835079671 0.75968835079671 0.00000000000000 91.224 18 Zr 0.24031164920329 0.24031164920329 0.00000000000000 91.224 19 Zr 0.75968835079671 0.00000000000000 0.75968835079671 91.224 20 Zr 0.00000000000000 0.24031164920329 0.24031164920329 91.224 21 Zr 0.00000000000000 0.75968835079671 0.75968835079671 91.224 22 Zr 0.24031164920329 0.00000000000000 0.24031164920329 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.150142349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.150142349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.150142349999999 Atomic positions (fractional): *1 Cl 0.74842394487713 0.50000000000000 0.74842394487713 35.453 > 1 *2 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 4 5 Cl 0.24842394487713 0.00000000000000 0.75157605512287 35.453 > 5 6 Cl 0.50000000000000 0.25157605512287 0.25157605512287 35.453 > 6 7 Cl 0.25157605512287 0.50000000000000 0.74842394487713 35.453 > 7 8 Cl 0.50000000000000 0.25157605512287 0.74842394487713 35.453 > 8 9 Cl 0.50000000000000 0.74842394487713 0.74842394487713 35.453 > 9 10 Cl 0.25157605512287 0.74842394487713 0.50000000000000 35.453 > 10 11 Cl 0.25157605512287 0.25157605512287 0.50000000000000 35.453 > 11 12 Cl 0.00000000000000 0.24842394487713 0.75157605512287 35.453 > 12 13 Cl 0.25157605512287 0.50000000000000 0.25157605512287 35.453 > 13 14 Cl 0.74842394487713 0.25157605512287 0.50000000000000 35.453 > 14 15 Cl 0.24842394487713 0.24842394487713 0.00000000000000 35.453 > 15 16 Cl 0.24842394487713 0.00000000000000 0.24842394487713 35.453 > 1 17 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 18 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 19 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 4 20 Cl 0.74842394487713 0.50000000000000 0.25157605512287 35.453 > 5 21 Cl 0.00000000000000 0.75157605512287 0.75157605512287 35.453 > 6 22 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 > 7 23 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 > 8 24 Cl 0.00000000000000 0.24842394487713 0.24842394487713 35.453 > 9 25 Cl 0.75157605512287 0.24842394487713 0.00000000000000 35.453 > 10 26 Cl 0.75157605512287 0.75157605512287 0.00000000000000 35.453 > 11 27 Cl 0.50000000000000 0.74842394487713 0.25157605512287 35.453 > 12 28 Cl 0.75157605512287 0.00000000000000 0.75157605512287 35.453 > 13 29 Cl 0.24842394487713 0.75157605512287 0.00000000000000 35.453 > 14 30 Cl 0.74842394487713 0.74842394487713 0.50000000000000 35.453 > 15 *31 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 16 32 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 16 *33 Zr 0.00000000000000 0.00000000000000 0.75968835079671 91.224 > 17 34 Zr 0.00000000000000 0.00000000000000 0.24031164920329 91.224 > 18 35 Zr 0.00000000000000 0.75968835079671 0.00000000000000 91.224 > 19 36 Zr 0.24031164920329 0.00000000000000 0.00000000000000 91.224 > 20 37 Zr 0.75968835079671 0.00000000000000 0.00000000000000 91.224 > 21 38 Zr 0.00000000000000 0.24031164920329 0.00000000000000 91.224 > 22 39 Zr 0.50000000000000 0.50000000000000 0.25968835079671 91.224 > 17 40 Zr 0.50000000000000 0.50000000000000 0.74031164920329 91.224 > 18 41 Zr 0.50000000000000 0.25968835079671 0.50000000000000 91.224 > 19 42 Zr 0.74031164920329 0.50000000000000 0.50000000000000 91.224 > 20 43 Zr 0.25968835079671 0.50000000000000 0.50000000000000 91.224 > 21 44 Zr 0.50000000000000 0.74031164920329 0.50000000000000 91.224 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.150142349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.150142349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.150142349999999 Atomic positions (fractional): *1 Cl 0.74842394487713 0.50000000000000 0.74842394487713 35.453 > 1 *2 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 4 5 Cl 0.24842394487713 0.00000000000000 0.75157605512287 35.453 > 5 6 Cl 0.50000000000000 0.25157605512287 0.25157605512287 35.453 > 6 7 Cl 0.25157605512287 0.50000000000000 0.74842394487713 35.453 > 7 8 Cl 0.50000000000000 0.25157605512287 0.74842394487713 35.453 > 8 9 Cl 0.50000000000000 0.74842394487713 0.74842394487713 35.453 > 9 10 Cl 0.25157605512287 0.74842394487713 0.50000000000000 35.453 > 10 11 Cl 0.25157605512287 0.25157605512287 0.50000000000000 35.453 > 11 12 Cl 0.00000000000000 0.24842394487713 0.75157605512287 35.453 > 12 13 Cl 0.25157605512287 0.50000000000000 0.25157605512287 35.453 > 13 14 Cl 0.74842394487713 0.25157605512287 0.50000000000000 35.453 > 14 15 Cl 0.24842394487713 0.24842394487713 0.00000000000000 35.453 > 15 16 Cl 0.24842394487713 0.00000000000000 0.24842394487713 35.453 > 1 17 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 18 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 19 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 4 20 Cl 0.74842394487713 0.50000000000000 0.25157605512287 35.453 > 5 21 Cl 0.00000000000000 0.75157605512287 0.75157605512287 35.453 > 6 22 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 > 7 23 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 > 8 24 Cl 0.00000000000000 0.24842394487713 0.24842394487713 35.453 > 9 25 Cl 0.75157605512287 0.24842394487713 0.00000000000000 35.453 > 10 26 Cl 0.75157605512287 0.75157605512287 0.00000000000000 35.453 > 11 27 Cl 0.50000000000000 0.74842394487713 0.25157605512287 35.453 > 12 28 Cl 0.75157605512287 0.00000000000000 0.75157605512287 35.453 > 13 29 Cl 0.24842394487713 0.75157605512287 0.00000000000000 35.453 > 14 30 Cl 0.74842394487713 0.74842394487713 0.50000000000000 35.453 > 15 *31 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 16 32 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 16 *33 Zr 0.00000000000000 0.00000000000000 0.75968835079671 91.224 > 17 34 Zr 0.00000000000000 0.00000000000000 0.24031164920329 91.224 > 18 35 Zr 0.00000000000000 0.75968835079671 0.00000000000000 91.224 > 19 36 Zr 0.24031164920329 0.00000000000000 0.00000000000000 91.224 > 20 37 Zr 0.75968835079671 0.00000000000000 0.00000000000000 91.224 > 21 38 Zr 0.00000000000000 0.24031164920329 0.00000000000000 91.224 > 22 39 Zr 0.50000000000000 0.50000000000000 0.25968835079671 91.224 > 17 40 Zr 0.50000000000000 0.50000000000000 0.74031164920329 91.224 > 18 41 Zr 0.50000000000000 0.25968835079671 0.50000000000000 91.224 > 19 42 Zr 0.74031164920329 0.50000000000000 0.50000000000000 91.224 > 20 43 Zr 0.25968835079671 0.50000000000000 0.50000000000000 91.224 > 21 44 Zr 0.50000000000000 0.74031164920329 0.50000000000000 91.224 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 -------------------------- Born effective charges -------------------------- 1 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 2 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 3 Cl -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 4 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 5 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 6 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 7 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 8 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 9 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 10 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 11 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 12 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 13 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 14 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 15 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 16 Co -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 17 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 18 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 19 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 20 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 21 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 22 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 5502/5502 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 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: 92 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (140, 132), data: False |-- (48, 47), data: True |-- (92, 85), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 132/132 Permutation basis: 5502/5502 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 140 Number of blocks in projector: 140 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: 92 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (140, 132), data: False |-- (48, 47), data: True |-- (92, 85), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:30:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:30:51]------------------------- 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 -5.075071175000000 5.075071175000000 5.075071175000000 b 5.075071175000000 -5.075071175000000 5.075071175000000 c 5.075071175000000 5.075071175000000 -5.075071175000000 Atomic positions (fractional): 1 Cl 0.24842394487713 0.49684788975425 0.24842394487713 35.453 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 5 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 6 Cl 0.50315211024574 0.75157605512287 0.75157605512287 35.453 7 Cl 0.24842394487713 1.00000000000000 0.75157605512287 35.453 8 Cl 1.00000000000000 0.24842394487713 0.75157605512287 35.453 9 Cl 0.49684788975425 0.24842394487713 0.24842394487713 35.453 10 Cl 0.24842394487713 0.75157605512287 1.00000000000000 35.453 11 Cl 0.75157605512287 0.75157605512287 0.50315211024574 35.453 12 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 13 Cl 0.75157605512287 0.50315211024574 0.75157605512287 35.453 14 Cl 0.75157605512287 0.24842394487713 1.00000000000000 35.453 15 Cl 0.24842394487713 0.24842394487713 0.49684788975426 35.453 16 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 17 Zr 0.75968835079671 0.75968835079671 0.00000000000000 91.224 18 Zr 0.24031164920329 0.24031164920329 0.00000000000000 91.224 19 Zr 0.75968835079671 0.00000000000000 0.75968835079671 91.224 20 Zr 0.00000000000000 0.24031164920329 0.24031164920329 91.224 21 Zr 0.00000000000000 0.75968835079671 0.75968835079671 91.224 22 Zr 0.24031164920329 0.00000000000000 0.24031164920329 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.150142349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.150142349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.150142349999999 Atomic positions (fractional): 1 Cl 0.74842394487713 0.50000000000000 0.74842394487713 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 4 5 Cl 0.24842394487713 0.00000000000000 0.75157605512287 35.453 > 5 6 Cl 0.50000000000000 0.25157605512287 0.25157605512287 35.453 > 6 7 Cl 0.25157605512287 0.50000000000000 0.74842394487713 35.453 > 7 8 Cl 0.50000000000000 0.25157605512287 0.74842394487713 35.453 > 8 9 Cl 0.50000000000000 0.74842394487713 0.74842394487713 35.453 > 9 10 Cl 0.25157605512287 0.74842394487713 0.50000000000000 35.453 > 10 11 Cl 0.25157605512287 0.25157605512287 0.50000000000000 35.453 > 11 12 Cl 0.00000000000000 0.24842394487713 0.75157605512287 35.453 > 12 13 Cl 0.25157605512287 0.50000000000000 0.25157605512287 35.453 > 13 14 Cl 0.74842394487713 0.25157605512287 0.50000000000000 35.453 > 14 15 Cl 0.24842394487713 0.24842394487713 0.00000000000000 35.453 > 15 16 Cl 0.24842394487713 0.00000000000000 0.24842394487713 35.453 > 1 17 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 18 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 19 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 4 20 Cl 0.74842394487713 0.50000000000000 0.25157605512287 35.453 > 5 21 Cl 0.00000000000000 0.75157605512287 0.75157605512287 35.453 > 6 22 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 > 7 23 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 > 8 24 Cl 0.00000000000000 0.24842394487713 0.24842394487713 35.453 > 9 25 Cl 0.75157605512287 0.24842394487713 0.00000000000000 35.453 > 10 26 Cl 0.75157605512287 0.75157605512287 0.00000000000000 35.453 > 11 27 Cl 0.50000000000000 0.74842394487713 0.25157605512287 35.453 > 12 28 Cl 0.75157605512287 0.00000000000000 0.75157605512287 35.453 > 13 29 Cl 0.24842394487713 0.75157605512287 0.00000000000000 35.453 > 14 30 Cl 0.74842394487713 0.74842394487713 0.50000000000000 35.453 > 15 31 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 31 32 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 31 33 Zr 0.00000000000000 0.00000000000000 0.75968835079671 91.224 > 33 34 Zr 0.00000000000000 0.00000000000000 0.24031164920329 91.224 > 34 35 Zr 0.00000000000000 0.75968835079671 0.00000000000000 91.224 > 35 36 Zr 0.24031164920329 0.00000000000000 0.00000000000000 91.224 > 36 37 Zr 0.75968835079671 0.00000000000000 0.00000000000000 91.224 > 37 38 Zr 0.00000000000000 0.24031164920329 0.00000000000000 91.224 > 38 39 Zr 0.50000000000000 0.50000000000000 0.25968835079671 91.224 > 33 40 Zr 0.50000000000000 0.50000000000000 0.74031164920329 91.224 > 34 41 Zr 0.50000000000000 0.25968835079671 0.50000000000000 91.224 > 35 42 Zr 0.74031164920329 0.50000000000000 0.50000000000000 91.224 > 36 43 Zr 0.25968835079671 0.50000000000000 0.50000000000000 91.224 > 37 44 Zr 0.50000000000000 0.74031164920329 0.50000000000000 91.224 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 -------------------------- Born effective charges -------------------------- 1 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 2 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 3 Cl -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 4 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 5 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 6 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 7 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 8 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 9 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 10 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 11 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 12 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 13 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 14 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 15 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 16 Co -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 17 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 18 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 19 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 20 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 21 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 22 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 2, 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[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:30:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:30:54]------------------------- 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 -5.075071175000000 5.075071175000000 5.075071175000000 b 5.075071175000000 -5.075071175000000 5.075071175000000 c 5.075071175000000 5.075071175000000 -5.075071175000000 Atomic positions (fractional): 1 Cl 0.24842394487713 0.49684788975425 0.24842394487713 35.453 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 5 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 6 Cl 0.50315211024574 0.75157605512287 0.75157605512287 35.453 7 Cl 0.24842394487713 1.00000000000000 0.75157605512287 35.453 8 Cl 1.00000000000000 0.24842394487713 0.75157605512287 35.453 9 Cl 0.49684788975425 0.24842394487713 0.24842394487713 35.453 10 Cl 0.24842394487713 0.75157605512287 1.00000000000000 35.453 11 Cl 0.75157605512287 0.75157605512287 0.50315211024574 35.453 12 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 13 Cl 0.75157605512287 0.50315211024574 0.75157605512287 35.453 14 Cl 0.75157605512287 0.24842394487713 1.00000000000000 35.453 15 Cl 0.24842394487713 0.24842394487713 0.49684788975426 35.453 16 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 17 Zr 0.75968835079671 0.75968835079671 0.00000000000000 91.224 18 Zr 0.24031164920329 0.24031164920329 0.00000000000000 91.224 19 Zr 0.75968835079671 0.00000000000000 0.75968835079671 91.224 20 Zr 0.00000000000000 0.24031164920329 0.24031164920329 91.224 21 Zr 0.00000000000000 0.75968835079671 0.75968835079671 91.224 22 Zr 0.24031164920329 0.00000000000000 0.24031164920329 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.150142349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.150142349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.150142349999999 Atomic positions (fractional): 1 Cl 0.74842394487713 0.50000000000000 0.74842394487713 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 4 5 Cl 0.24842394487713 0.00000000000000 0.75157605512287 35.453 > 5 6 Cl 0.50000000000000 0.25157605512287 0.25157605512287 35.453 > 6 7 Cl 0.25157605512287 0.50000000000000 0.74842394487713 35.453 > 7 8 Cl 0.50000000000000 0.25157605512287 0.74842394487713 35.453 > 8 9 Cl 0.50000000000000 0.74842394487713 0.74842394487713 35.453 > 9 10 Cl 0.25157605512287 0.74842394487713 0.50000000000000 35.453 > 10 11 Cl 0.25157605512287 0.25157605512287 0.50000000000000 35.453 > 11 12 Cl 0.00000000000000 0.24842394487713 0.75157605512287 35.453 > 12 13 Cl 0.25157605512287 0.50000000000000 0.25157605512287 35.453 > 13 14 Cl 0.74842394487713 0.25157605512287 0.50000000000000 35.453 > 14 15 Cl 0.24842394487713 0.24842394487713 0.00000000000000 35.453 > 15 16 Cl 0.24842394487713 0.00000000000000 0.24842394487713 35.453 > 1 17 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 18 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 19 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 4 20 Cl 0.74842394487713 0.50000000000000 0.25157605512287 35.453 > 5 21 Cl 0.00000000000000 0.75157605512287 0.75157605512287 35.453 > 6 22 Cl 0.75157605512287 0.00000000000000 0.24842394487713 35.453 > 7 23 Cl 0.00000000000000 0.75157605512287 0.24842394487713 35.453 > 8 24 Cl 0.00000000000000 0.24842394487713 0.24842394487713 35.453 > 9 25 Cl 0.75157605512287 0.24842394487713 0.00000000000000 35.453 > 10 26 Cl 0.75157605512287 0.75157605512287 0.00000000000000 35.453 > 11 27 Cl 0.50000000000000 0.74842394487713 0.25157605512287 35.453 > 12 28 Cl 0.75157605512287 0.00000000000000 0.75157605512287 35.453 > 13 29 Cl 0.24842394487713 0.75157605512287 0.00000000000000 35.453 > 14 30 Cl 0.74842394487713 0.74842394487713 0.50000000000000 35.453 > 15 31 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 31 32 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 31 33 Zr 0.00000000000000 0.00000000000000 0.75968835079671 91.224 > 33 34 Zr 0.00000000000000 0.00000000000000 0.24031164920329 91.224 > 34 35 Zr 0.00000000000000 0.75968835079671 0.00000000000000 91.224 > 35 36 Zr 0.24031164920329 0.00000000000000 0.00000000000000 91.224 > 36 37 Zr 0.75968835079671 0.00000000000000 0.00000000000000 91.224 > 37 38 Zr 0.00000000000000 0.24031164920329 0.00000000000000 91.224 > 38 39 Zr 0.50000000000000 0.50000000000000 0.25968835079671 91.224 > 33 40 Zr 0.50000000000000 0.50000000000000 0.74031164920329 91.224 > 34 41 Zr 0.50000000000000 0.25968835079671 0.50000000000000 91.224 > 35 42 Zr 0.74031164920329 0.50000000000000 0.50000000000000 91.224 > 36 43 Zr 0.25968835079671 0.50000000000000 0.50000000000000 91.224 > 37 44 Zr 0.50000000000000 0.74031164920329 0.50000000000000 91.224 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 0.0000000 0.0000000 0.0000000 5.3828497 -------------------------- Born effective charges -------------------------- 1 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 2 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 3 Cl -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 0.0000000 0.0000000 0.0000000 -0.5949440 4 Cl -0.5949440 0.0000000 0.0000000 0.0000000 -5.0150405 0.0000000 0.0000000 0.0000000 -0.5949440 5 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 6 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 7 Cl -1.2298362 0.0000000 0.1491843 0.0000000 -0.3203946 0.0000000 0.1491843 0.0000000 -1.2298362 8 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 9 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 10 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 11 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 12 Cl -0.3203946 0.0000000 0.0000000 0.0000000 -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 13 Cl -1.2298362 0.0000000 -0.1491843 0.0000000 -0.3203946 0.0000000 -0.1491843 0.0000000 -1.2298362 14 Cl -1.2298362 0.1491843 0.0000000 0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 15 Cl -1.2298362 -0.1491843 0.0000000 -0.1491843 -1.2298362 0.0000000 0.0000000 0.0000000 -0.3203946 16 Co -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 0.0000000 0.0000000 0.0000000 -4.1956939 17 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 18 Zr 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 19 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 20 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 21 Zr 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 0.0000000 0.0000000 0.0000000 2.9824777 22 Zr 2.9824777 0.0000000 0.0000000 0.0000000 4.7954900 0.0000000 0.0000000 0.0000000 2.9824777 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 7 7 7 ] 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: 0.52, Number of G-points: 321, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 20 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 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 0.000) 0.000 7.239 ( 0.000 0.000 0.000) 0.000 7.239 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 8.767 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -0.000 11.922 11.922) 16.861 0.501 ( -0.000 16.676 16.676) 23.583 0.744 ( -0.000 25.190 25.190) 35.624 1.540 ( 0.000 -6.753 -6.753) 9.550 1.583 ( 0.000 -3.820 -3.820) 5.402 1.590 ( 0.000 -3.576 -3.576) 5.057 2.536 ( 0.000 -1.874 -1.874) 2.650 2.543 ( 0.000 -1.909 -1.909) 2.700 2.614 ( -0.000 0.360 0.360) 0.509 2.646 ( 0.000 -1.987 -1.987) 2.810 2.733 ( -0.000 0.184 0.184) 0.260 2.828 ( -0.000 0.423 0.423) 0.598 2.832 ( -0.000 6.144 6.144) 8.689 2.855 ( -0.000 2.001 2.001) 2.829 2.900 ( -0.000 5.742 5.742) 8.121 2.986 ( 0.000 -1.617 -1.617) 2.286 3.010 ( -0.000 0.071 0.071) 0.100 3.214 ( 0.000 -0.108 -0.108) 0.152 3.224 ( -0.000 0.649 0.649) 0.918 3.301 ( -0.000 0.735 0.735) 1.040 3.697 ( 0.000 -6.428 -6.428) 9.091 3.741 ( 0.000 -1.915 -1.915) 2.708 3.743 ( 0.000 -1.810 -1.810) 2.560 3.763 ( 0.000 -0.589 -0.589) 0.834 3.803 ( 0.000 -1.510 -1.510) 2.136 3.836 ( -0.000 0.557 0.557) 0.787 4.082 ( -0.000 4.457 4.457) 6.304 4.186 ( -0.000 0.250 0.250) 0.354 4.196 ( -0.000 0.830 0.830) 1.173 4.204 ( -0.000 1.397 1.397) 1.975 5.274 ( 0.000 -2.744 -2.744) 3.881 5.314 ( 0.000 -0.206 -0.206) 0.292 5.321 ( -0.000 0.511 0.511) 0.723 5.747 ( 0.000 -5.124 -5.124) 7.246 5.856 ( 0.000 -0.558 -0.558) 0.790 5.936 ( 0.000 -0.369 -0.369) 0.522 6.000 ( -0.000 1.316 1.316) 1.861 6.051 ( -0.000 1.251 1.251) 1.770 6.698 ( 0.000 -1.737 -1.737) 2.456 6.701 ( 0.000 -1.506 -1.506) 2.130 6.721 ( 0.000 -0.558 -0.558) 0.789 6.786 ( 0.000 -0.111 -0.111) 0.157 6.807 ( -0.000 0.896 0.896) 1.266 6.811 ( -0.000 1.160 1.160) 1.641 6.811 ( 0.000 -4.624 -4.624) 6.539 7.193 ( 0.000 -1.034 -1.034) 1.462 7.237 ( -0.000 0.200 0.200) 0.283 7.245 ( -0.000 0.382 0.382) 0.540 7.312 ( -0.000 0.377 0.377) 0.533 7.352 ( -0.000 2.785 2.785) 3.938 7.633 ( -0.000 0.520 0.520) 0.735 8.144 ( -0.000 0.089 0.089) 0.126 8.147 ( -0.000 0.295 0.295) 0.417 8.723 ( 0.000 -2.556 -2.556) 3.614 8.724 ( 0.000 -2.591 -2.591) 3.664 8.751 ( 0.000 -0.842 -0.842) 1.191 8.770 ( -0.000 0.216 0.216) 0.306 8.788 ( -0.000 1.469 1.469) 2.077 9.072 ( 0.000 -1.167 -1.167) 1.650 9.271 ( -0.000 2.765 2.765) 3.911 9.543 ( 0.000 -1.522 -1.522) 2.152 9.588 ( 0.000 -2.626 -2.626) 3.713 9.604 ( -0.000 2.307 2.307) 3.262 9.611 ( -0.000 2.658 2.658) 3.759 9.640 ( -0.000 0.612 0.612) 0.865 10.227 ( 0.000 -2.068 -2.068) 2.925 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -0.000 10.184 10.184) 14.403 0.897 ( -0.000 10.217 10.217) 14.449 1.318 ( 0.000 -7.245 -7.245) 10.247 1.379 ( -0.000 19.148 19.148) 27.079 1.450 ( 0.000 -6.060 -6.060) 8.570 1.457 ( 0.000 -4.537 -4.537) 6.416 2.522 ( -0.000 0.244 0.244) 0.346 2.531 ( -0.000 1.165 1.165) 1.647 2.623 ( -0.000 0.243 0.243) 0.344 2.626 ( -0.000 0.640 0.640) 0.905 2.724 ( 0.000 -0.602 -0.602) 0.852 2.841 ( -0.000 0.414 0.414) 0.585 2.857 ( 0.000 -1.877 -1.877) 2.654 2.885 ( 0.000 -2.423 -2.423) 3.427 3.040 ( -0.000 3.550 3.550) 5.020 3.044 ( -0.000 2.273 2.273) 3.215 3.049 ( -0.000 6.068 6.068) 8.582 3.206 ( 0.000 -0.539 -0.539) 0.762 3.254 ( -0.000 1.538 1.538) 2.175 3.332 ( -0.000 1.361 1.361) 1.924 3.520 ( 0.000 -5.772 -5.772) 8.163 3.668 ( 0.000 -3.131 -3.131) 4.428 3.675 ( 0.000 -2.785 -2.785) 3.938 3.713 ( 0.000 -2.882 -2.882) 4.076 3.776 ( 0.000 -0.207 -0.207) 0.293 3.853 ( -0.000 0.533 0.533) 0.754 4.183 ( -0.000 1.956 1.956) 2.766 4.201 ( -0.000 1.362 1.362) 1.926 4.219 ( -0.000 0.651 0.651) 0.921 4.251 ( -0.000 1.715 1.715) 2.426 5.183 ( 0.000 -3.358 -3.358) 4.749 5.307 ( 0.000 -0.258 -0.258) 0.365 5.366 ( -0.000 2.977 2.977) 4.210 5.628 ( 0.000 -2.837 -2.837) 4.012 5.813 ( 0.000 -2.855 -2.855) 4.037 5.924 ( 0.000 -0.450 -0.450) 0.637 5.987 ( 0.000 -2.026 -2.026) 2.865 6.095 ( -0.000 1.690 1.690) 2.389 6.637 ( 0.000 -6.763 -6.763) 9.564 6.646 ( 0.000 -1.777 -1.777) 2.513 6.658 ( 0.000 -1.404 -1.404) 1.986 6.702 ( 0.000 -0.773 -0.773) 1.093 6.782 ( 0.000 -0.158 -0.158) 0.224 6.828 ( -0.000 0.588 0.588) 0.831 6.841 ( -0.000 0.920 0.920) 1.300 7.179 ( -0.000 0.148 0.148) 0.209 7.251 ( 0.000 -0.092 -0.092) 0.130 7.252 ( -0.000 0.695 0.695) 0.983 7.324 ( -0.000 0.456 0.456) 0.644 7.442 ( -0.000 3.298 3.298) 4.664 7.654 ( -0.000 0.877 0.877) 1.240 8.148 ( -0.000 0.200 0.200) 0.282 8.158 ( -0.000 0.423 0.423) 0.598 8.635 ( 0.000 -3.372 -3.372) 4.768 8.643 ( 0.000 -2.700 -2.700) 3.818 8.720 ( 0.000 -1.223 -1.223) 1.730 8.777 ( -0.000 0.253 0.253) 0.358 8.841 ( -0.000 2.041 2.041) 2.886 9.051 ( 0.000 -0.327 -0.327) 0.463 9.347 ( -0.000 2.388 2.388) 3.378 9.495 ( 0.000 -1.722 -1.722) 2.436 9.499 ( 0.000 -3.316 -3.316) 4.690 9.655 ( -0.000 0.392 0.392) 0.555 9.685 ( -0.000 3.158 3.158) 4.467 9.694 ( -0.000 2.839 2.839) 4.015 10.150 ( 0.000 -3.172 -3.172) 4.487 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.000 5.969 5.969) 8.441 0.978 ( 0.000 -2.164 -2.164) 3.061 1.268 ( -0.000 2.168 2.168) 3.066 1.282 ( 0.000 -4.846 -4.846) 6.853 1.359 ( 0.000 -1.970 -1.970) 2.787 1.770 ( -0.000 7.611 7.611) 10.764 2.539 ( -0.000 0.612 0.612) 0.865 2.573 ( -0.000 1.238 1.238) 1.751 2.627 ( -0.000 0.069 0.069) 0.097 2.676 ( -0.000 2.603 2.603) 3.682 2.704 ( 0.000 -0.629 -0.629) 0.890 2.778 ( 0.000 -3.170 -3.170) 4.483 2.820 ( 0.000 -1.534 -1.534) 2.170 2.847 ( -0.000 0.026 0.026) 0.037 3.095 ( -0.000 0.714 0.714) 1.010 3.111 ( -0.000 1.922 1.922) 2.718 3.186 ( 0.000 -0.753 -0.753) 1.065 3.197 ( -0.000 3.484 3.484) 4.927 3.303 ( -0.000 1.439 1.439) 2.035 3.368 ( -0.000 0.894 0.894) 1.264 3.395 ( 0.000 -2.635 -2.635) 3.727 3.583 ( 0.000 -2.276 -2.276) 3.219 3.603 ( 0.000 -1.816 -1.816) 2.568 3.636 ( 0.000 -1.878 -1.878) 2.655 3.776 ( -0.000 0.092 0.092) 0.131 3.864 ( -0.000 0.212 0.212) 0.300 4.200 ( -0.000 0.205 0.205) 0.291 4.230 ( -0.000 0.152 0.152) 0.215 4.248 ( -0.000 0.981 0.981) 1.387 4.288 ( -0.000 0.757 0.757) 1.071 5.108 ( 0.000 -1.581 -1.581) 2.236 5.301 ( 0.000 -0.116 -0.116) 0.163 5.497 ( -0.000 6.159 6.159) 8.710 5.593 ( 0.000 -0.076 -0.076) 0.107 5.683 ( 0.000 -6.248 -6.248) 8.836 5.914 ( 0.000 -0.196 -0.196) 0.277 5.918 ( 0.000 -1.966 -1.966) 2.780 6.133 ( -0.000 0.826 0.826) 1.169 6.488 ( 0.000 -2.996 -2.996) 4.237 6.607 ( 0.000 -0.801 -0.801) 1.132 6.629 ( 0.000 -0.580 -0.580) 0.820 6.685 ( 0.000 -0.351 -0.351) 0.496 6.779 ( 0.000 -0.077 -0.077) 0.109 6.839 ( -0.000 0.193 0.193) 0.273 6.860 ( -0.000 0.344 0.344) 0.486 7.196 ( -0.000 0.842 0.842) 1.190 7.238 ( 0.000 -0.725 -0.725) 1.025 7.268 ( -0.000 0.343 0.343) 0.485 7.334 ( -0.000 0.198 0.198) 0.280 7.515 ( -0.000 1.522 1.522) 2.152 7.676 ( -0.000 0.511 0.511) 0.723 8.155 ( -0.000 0.204 0.204) 0.288 8.168 ( -0.000 0.220 0.220) 0.311 8.558 ( 0.000 -1.656 -1.656) 2.341 8.587 ( 0.000 -1.085 -1.085) 1.534 8.691 ( 0.000 -0.638 -0.638) 0.902 8.782 ( -0.000 0.104 0.104) 0.147 8.888 ( -0.000 1.019 1.019) 1.441 9.048 ( -0.000 0.015 0.015) 0.022 9.395 ( -0.000 0.916 0.916) 1.295 9.426 ( 0.000 -1.486 -1.486) 2.101 9.457 ( 0.000 -0.825 -0.825) 1.166 9.662 ( -0.000 0.127 0.127) 0.180 9.753 ( -0.000 1.151 1.151) 1.628 9.763 ( -0.000 1.896 1.896) 2.681 10.070 ( 0.000 -1.985 -1.985) 2.807 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 11.978 11.978 12.070) 20.800 0.734 ( 12.144 12.144 9.993) 19.870 1.209 ( 8.065 8.065 25.279) 27.733 1.412 ( -4.093 -4.093 -8.850) 10.575 1.428 ( -3.068 -3.068 -7.850) 8.970 1.521 ( -6.838 -6.838 -1.381) 9.769 2.507 ( -1.099 -1.099 0.866) 1.779 2.550 ( 0.358 0.358 0.832) 0.974 2.571 ( -1.079 -1.079 0.365) 1.568 2.690 ( 3.335 3.335 -1.276) 4.885 2.729 ( 1.167 1.167 -0.679) 1.785 2.829 ( 0.494 0.494 -0.626) 0.938 2.843 ( 2.937 2.937 -3.097) 5.182 2.898 ( -1.848 -1.848 -2.295) 3.478 3.011 ( 1.482 1.482 4.369) 4.846 3.012 ( 2.061 2.061 3.267) 4.378 3.031 ( 2.195 2.195 5.534) 6.345 3.225 ( 0.035 0.035 0.825) 0.827 3.230 ( 0.274 0.274 0.792) 0.882 3.319 ( -0.104 -0.104 1.616) 1.623 3.562 ( -4.819 -4.819 -5.688) 8.877 3.680 ( -2.376 -2.376 -3.004) 4.506 3.715 ( -0.236 -0.236 -3.087) 3.105 3.747 ( -0.776 -0.776 -1.023) 1.501 3.787 ( 0.314 0.314 -2.800) 2.835 3.819 ( 0.962 0.962 -1.931) 2.362 4.165 ( 0.854 0.854 4.920) 5.066 4.194 ( -0.069 -0.069 1.232) 1.236 4.220 ( 0.772 0.772 0.942) 1.442 4.232 ( 0.819 0.819 1.854) 2.186 5.232 ( -1.854 -1.854 -2.143) 3.387 5.283 ( -2.071 -2.071 0.621) 2.995 5.354 ( 2.152 2.152 0.907) 3.176 5.688 ( -4.427 -4.427 -1.907) 6.545 5.728 ( -5.802 -5.802 -1.155) 8.286 5.985 ( 1.095 1.095 -3.141) 3.502 6.002 ( 1.495 1.495 0.216) 2.125 6.082 ( 0.852 0.852 2.113) 2.433 6.658 ( -1.171 -1.171 -1.895) 2.517 6.674 ( -0.546 -0.546 -2.718) 2.825 6.685 ( -3.179 -3.179 -8.889) 9.961 6.698 ( -0.918 -0.918 -0.897) 1.578 6.793 ( 0.437 0.437 -0.171) 0.642 6.816 ( -0.015 -0.015 1.173) 1.173 6.835 ( 0.834 0.834 0.768) 1.408 7.183 ( 0.951 0.951 -0.883) 1.609 7.239 ( -0.129 -0.129 0.144) 0.232 7.251 ( -0.384 -0.384 1.362) 1.467 7.365 ( 2.742 2.742 0.942) 3.991 7.387 ( 3.088 3.088 1.131) 4.512 7.643 ( 1.427 1.427 -0.583) 2.100 8.142 ( 0.265 0.265 -0.093) 0.386 8.159 ( -0.486 -0.486 1.276) 1.450 8.661 ( -1.605 -1.605 -4.029) 4.624 8.665 ( -1.435 -1.435 -3.534) 4.075 8.728 ( -0.981 -0.981 -1.399) 1.971 8.791 ( -0.344 -0.344 1.810) 1.874 8.813 ( 0.069 0.069 2.977) 2.978 9.050 ( -0.110 -0.110 -1.284) 1.293 9.323 ( 2.557 2.557 1.097) 3.778 9.513 ( -1.399 -1.399 -2.314) 3.044 9.564 ( -1.624 -1.624 -0.587) 2.371 9.588 ( -2.760 -2.760 1.448) 4.162 9.670 ( 2.584 2.584 2.811) 4.611 9.690 ( 1.737 1.737 3.823) 4.544 10.172 ( -0.741 -0.741 -4.805) 4.918 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 14.199 5.587 9.272) 17.855 1.015 ( 2.319 1.353 4.300) 5.069 1.252 ( -0.825 -1.151 -0.772) 1.613 1.296 ( -4.462 -1.848 -5.397) 7.243 1.385 ( -5.549 -7.525 -1.420) 9.457 1.623 ( 0.603 9.958 11.264) 15.047 2.524 ( -0.706 0.299 1.858) 2.010 2.571 ( 1.323 0.258 1.778) 2.231 2.599 ( -1.065 1.725 1.619) 2.594 2.703 ( 5.676 1.009 -0.381) 5.777 2.732 ( 3.037 1.131 -1.480) 3.563 2.810 ( 0.002 -1.087 -3.734) 3.889 2.827 ( -0.945 0.607 -2.553) 2.790 2.834 ( -0.430 0.482 -1.876) 1.984 3.072 ( 1.028 3.315 1.586) 3.816 3.083 ( 0.298 1.415 1.863) 2.358 3.149 ( 3.305 4.523 1.308) 5.752 3.223 ( 1.450 -1.782 1.836) 2.940 3.269 ( -0.874 2.076 1.321) 2.611 3.327 ( -2.568 -0.388 -1.200) 2.861 3.452 ( 0.943 -1.535 -1.721) 2.491 3.606 ( -2.231 -2.935 -1.353) 3.927 3.651 ( 0.906 -2.537 -2.764) 3.860 3.684 ( 2.164 -2.104 -4.298) 5.251 3.763 ( -1.369 -0.150 -0.117) 1.382 3.821 ( -1.430 3.230 -2.782) 4.496 4.201 ( 0.194 0.039 0.897) 0.919 4.233 ( 0.463 -0.143 0.739) 0.884 4.242 ( -0.384 -0.148 3.329) 3.355 4.272 ( -0.288 0.831 1.692) 1.907 5.162 ( -0.115 -5.308 0.240) 5.315 5.284 ( -3.450 -0.115 1.005) 3.595 5.418 ( 1.461 4.301 2.197) 5.045 5.605 ( -0.940 -2.764 -0.157) 2.924 5.660 ( -8.049 -2.394 -3.186) 8.982 5.938 ( 0.553 -0.482 -2.593) 2.695 5.993 ( 2.566 -3.262 0.391) 4.169 6.124 ( 0.301 0.669 1.940) 2.074 6.500 ( -4.015 -3.571 -7.802) 9.473 6.619 ( -0.352 -0.918 -1.394) 1.706 6.637 ( -0.028 -0.593 -1.648) 1.751 6.677 ( -1.225 -0.273 -0.938) 1.567 6.792 ( 1.096 -0.096 -0.093) 1.105 6.833 ( -0.154 0.418 0.580) 0.731 6.853 ( 0.263 0.626 0.238) 0.720 7.196 ( 1.576 1.145 0.455) 2.000 7.240 ( -0.316 0.018 -0.313) 0.445 7.264 ( -0.350 -0.180 0.966) 1.043 7.384 ( 6.172 -0.070 0.511) 6.194 7.475 ( 0.102 4.687 1.386) 4.889 7.654 ( 1.148 2.715 -2.214) 3.687 8.150 ( -0.029 0.359 0.410) 0.546 8.167 ( -0.489 -0.599 0.966) 1.238 8.582 ( -0.409 -1.539 -3.343) 3.704 8.603 ( 0.056 -1.029 -2.202) 2.432 8.691 ( -1.159 -0.731 -1.767) 2.236 8.803 ( 0.544 -1.655 2.080) 2.713 8.869 ( -0.734 0.798 3.220) 3.398 9.036 ( -1.468 -0.395 -0.360) 1.562 9.354 ( 1.483 3.482 -2.954) 4.801 9.466 ( -1.250 -2.109 -0.085) 2.453 9.502 ( 0.713 -4.919 0.928) 5.056 9.608 ( -4.632 0.754 0.989) 4.796 9.742 ( 2.108 2.569 1.621) 3.697 9.772 ( 3.312 2.131 3.506) 5.273 10.084 ( -0.988 -1.240 -5.129) 5.369 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.077 -3.982 3.982) 5.631 1.101 ( 16.735 -1.353 1.353) 16.844 1.195 ( -7.862 -1.917 1.917) 8.317 1.262 ( -6.350 -1.884 1.884) 6.887 1.353 ( 2.516 -0.718 0.718) 2.713 1.779 ( -3.173 3.385 -3.385) 5.743 2.546 ( -0.054 -0.678 0.678) 0.960 2.588 ( 0.114 -0.673 0.673) 0.959 2.630 ( 0.102 0.284 -0.284) 0.415 2.722 ( 3.643 1.114 -1.114) 3.968 2.727 ( 4.186 1.040 -1.040) 4.437 2.753 ( 1.070 0.198 -0.198) 1.106 2.799 ( -0.263 1.142 -1.142) 1.636 2.836 ( -0.040 1.342 -1.342) 1.898 3.099 ( 0.046 0.432 -0.432) 0.613 3.126 ( 1.729 1.683 -1.683) 2.942 3.171 ( 0.108 0.250 -0.250) 0.369 3.240 ( 2.781 0.864 -0.864) 3.038 3.297 ( -0.619 1.333 -1.333) 1.984 3.299 ( -4.741 0.751 -0.751) 4.859 3.450 ( 5.948 0.356 -0.356) 5.970 3.587 ( 0.782 -1.532 1.532) 2.304 3.590 ( -1.334 -1.343 1.343) 2.321 3.625 ( 1.175 1.300 -1.300) 2.182 3.763 ( -1.825 -0.086 0.086) 1.829 3.824 ( -1.751 3.218 -3.218) 4.876 4.209 ( 0.533 -0.379 0.379) 0.757 4.235 ( 0.067 -0.282 0.282) 0.404 4.266 ( -0.717 -1.724 1.724) 2.541 4.291 ( -0.566 -0.545 0.545) 0.957 5.120 ( -0.292 -3.567 3.567) 5.053 5.292 ( -2.579 -0.509 0.509) 2.677 5.511 ( -3.987 1.505 -1.505) 4.519 5.573 ( -0.280 1.782 -1.782) 2.536 5.595 ( -2.764 -0.625 0.625) 2.902 5.926 ( -0.053 -2.946 2.946) 4.167 5.951 ( 3.088 -1.040 1.040) 3.420 6.144 ( 0.019 -0.639 0.639) 0.904 6.414 ( -4.686 2.091 -2.091) 5.541 6.601 ( 0.147 0.190 -0.190) 0.306 6.620 ( -0.163 0.447 -0.447) 0.652 6.668 ( -1.194 0.410 -0.410) 1.328 6.790 ( 1.208 -0.050 0.050) 1.211 6.841 ( 0.133 0.028 -0.028) 0.139 6.859 ( -0.121 0.256 -0.256) 0.381 7.216 ( 1.263 -0.096 0.096) 1.270 7.230 ( 0.157 0.206 -0.206) 0.331 7.270 ( -0.379 -0.284 0.284) 0.552 7.387 ( 6.218 -0.266 0.266) 6.229 7.524 ( -0.133 0.315 -0.315) 0.465 7.656 ( 1.055 4.076 -4.076) 5.860 8.158 ( -0.230 -0.428 0.428) 0.648 8.169 ( -0.545 -0.481 0.481) 0.871 8.544 ( 0.161 0.722 -0.722) 1.034 8.581 ( 0.966 0.307 -0.307) 1.059 8.670 ( -1.419 0.814 -0.814) 1.827 8.806 ( 0.568 -1.977 1.977) 2.852 8.902 ( -0.021 -1.326 1.326) 1.875 9.029 ( -2.830 -0.246 0.246) 2.851 9.351 ( 0.973 4.185 -4.185) 5.998 9.456 ( -0.174 -0.903 0.903) 1.289 9.470 ( -0.263 -3.653 3.653) 5.173 9.622 ( -3.839 -0.068 0.068) 3.840 9.773 ( 1.935 0.574 -0.574) 2.099 9.823 ( 4.527 -0.468 0.468) 4.575 10.027 ( -1.945 1.885 -1.885) 3.300 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -4.581 -4.581 3.041) 7.156 1.092 ( -2.612 -2.612 6.643) 7.601 1.209 ( -8.380 -8.380 0.430) 11.859 1.280 ( 4.427 4.427 -1.262) 6.387 1.423 ( 7.876 7.876 7.312) 13.323 1.669 ( -0.223 -0.223 -4.582) 4.592 2.554 ( 0.391 0.391 2.287) 2.353 2.595 ( -0.961 -0.961 0.022) 1.359 2.620 ( 0.869 0.869 1.304) 1.792 2.752 ( 3.313 3.313 -1.774) 5.010 2.760 ( 3.286 3.286 -1.805) 4.986 2.773 ( 0.463 0.463 -2.362) 2.451 2.778 ( 0.696 0.696 -2.315) 2.515 2.818 ( 0.661 0.661 -1.064) 1.417 3.092 ( 0.603 0.603 -0.853) 1.205 3.119 ( 3.082 3.082 0.209) 4.363 3.183 ( 0.973 0.973 0.312) 1.412 3.246 ( -2.506 -2.506 -2.361) 4.259 3.265 ( 2.355 2.355 -1.841) 3.805 3.270 ( 1.199 1.199 -0.849) 1.896 3.503 ( 4.118 4.118 1.964) 6.146 3.586 ( -1.791 -1.791 2.429) 3.509 3.619 ( -1.426 -1.426 -1.140) 2.317 3.626 ( 0.389 0.389 -6.403) 6.427 3.745 ( -1.528 -1.528 0.785) 2.299 3.773 ( 1.079 1.079 -2.746) 3.142 4.218 ( 0.277 0.277 0.945) 1.023 4.237 ( -0.200 -0.200 -0.363) 0.460 4.269 ( -0.850 -0.850 1.798) 2.163 4.293 ( -1.188 -1.188 2.338) 2.880 5.175 ( -3.197 -3.197 4.511) 6.386 5.240 ( -4.563 -4.563 1.549) 6.636 5.472 ( 3.359 3.359 0.920) 4.839 5.556 ( -1.872 -1.872 -1.195) 2.905 5.573 ( -0.450 -0.450 -3.843) 3.895 5.948 ( -0.458 -0.458 4.318) 4.366 6.005 ( -2.315 -2.315 0.715) 3.351 6.149 ( -0.260 -0.260 1.322) 1.372 6.348 ( -2.422 -2.422 -5.109) 6.151 6.603 ( 0.129 0.129 -0.477) 0.511 6.614 ( -0.032 -0.032 -1.270) 1.271 6.654 ( -0.470 -0.470 -0.404) 0.777 6.801 ( 0.650 0.650 -0.366) 0.989 6.843 ( 0.277 0.277 0.471) 0.612 6.854 ( 0.094 0.094 -0.394) 0.416 7.223 ( 0.896 0.896 0.594) 1.400 7.234 ( 0.058 0.058 -0.362) 0.371 7.268 ( -0.421 -0.421 0.450) 0.746 7.474 ( 2.237 2.237 1.033) 3.329 7.494 ( 2.438 2.438 0.272) 3.459 7.624 ( 3.618 3.618 -6.372) 8.172 8.159 ( -0.259 -0.259 1.013) 1.077 8.169 ( -0.885 -0.885 0.620) 1.397 8.539 ( 0.434 0.434 -2.345) 2.423 8.597 ( 0.800 0.800 0.294) 1.169 8.644 ( -0.874 -0.874 -2.274) 2.588 8.828 ( -0.910 -0.910 1.691) 2.124 8.921 ( -0.295 -0.295 4.612) 4.630 8.998 ( -2.587 -2.587 -0.771) 3.739 9.327 ( 2.525 2.525 -4.030) 5.384 9.465 ( -0.911 -0.911 1.940) 2.329 9.496 ( -2.217 -2.217 0.126) 3.138 9.590 ( -1.553 -1.553 2.009) 2.976 9.785 ( 2.289 2.289 -0.470) 3.272 9.868 ( 3.007 3.007 3.471) 5.490 9.988 ( -1.217 -1.217 -5.499) 5.762 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 6.064 6.064 6.064) 10.504 1.003 ( 6.064 6.064 6.064) 10.504 1.264 ( -6.673 -6.673 -6.673) 11.558 1.336 ( -2.321 -2.321 -2.321) 4.021 1.336 ( -2.321 -2.321 -2.321) 4.021 1.500 ( 10.257 10.257 10.257) 17.765 2.504 ( 0.810 0.810 0.810) 1.403 2.573 ( 1.066 1.066 1.066) 1.846 2.573 ( 1.066 1.066 1.066) 1.846 2.770 ( 1.607 1.607 1.607) 2.783 2.770 ( 1.607 1.607 1.607) 2.783 2.832 ( -0.111 -0.111 -0.111) 0.193 2.841 ( -1.800 -1.800 -1.800) 3.118 2.841 ( -1.800 -1.800 -1.800) 3.118 3.063 ( 2.192 2.192 2.192) 3.796 3.063 ( 2.192 2.192 2.192) 3.796 3.181 ( 5.776 5.776 5.776) 10.004 3.230 ( 0.102 0.102 0.102) 0.177 3.230 ( 0.102 0.102 0.102) 0.177 3.310 ( -1.467 -1.467 -1.467) 2.540 3.469 ( -0.624 -0.624 -0.624) 1.080 3.601 ( -2.894 -2.894 -2.894) 5.013 3.708 ( -1.184 -1.184 -1.184) 2.052 3.708 ( -1.184 -1.184 -1.184) 2.052 3.794 ( -1.170 -1.170 -1.170) 2.026 3.794 ( -1.170 -1.170 -1.170) 2.026 4.195 ( 0.781 0.781 0.781) 1.353 4.207 ( 1.144 1.144 1.144) 1.982 4.247 ( 0.604 0.604 0.604) 1.046 4.247 ( 0.604 0.604 0.604) 1.046 5.200 ( -2.066 -2.066 -2.066) 3.579 5.200 ( -2.066 -2.066 -2.066) 3.579 5.428 ( 2.950 2.950 2.950) 5.110 5.601 ( -2.287 -2.287 -2.287) 3.961 5.601 ( -2.287 -2.287 -2.287) 3.961 5.991 ( -1.273 -1.273 -1.273) 2.205 5.991 ( -1.273 -1.273 -1.273) 2.205 6.112 ( 1.137 1.137 1.137) 1.969 6.526 ( -6.834 -6.834 -6.834) 11.836 6.626 ( -0.998 -0.998 -0.998) 1.728 6.661 ( -1.003 -1.003 -1.003) 1.738 6.661 ( -1.003 -1.003 -1.003) 1.738 6.815 ( 0.435 0.435 0.435) 0.754 6.815 ( 0.435 0.435 0.435) 0.754 6.853 ( 0.400 0.400 0.400) 0.692 7.207 ( 0.747 0.747 0.747) 1.294 7.246 ( 0.206 0.206 0.206) 0.356 7.246 ( 0.206 0.206 0.206) 0.356 7.450 ( 2.195 2.195 2.195) 3.802 7.450 ( 2.195 2.195 2.195) 3.802 7.683 ( 1.272 1.272 1.272) 2.203 8.151 ( 0.109 0.109 0.109) 0.189 8.151 ( 0.109 0.109 0.109) 0.189 8.614 ( -1.701 -1.701 -1.701) 2.947 8.614 ( -1.701 -1.701 -1.701) 2.947 8.693 ( -1.425 -1.425 -1.425) 2.468 8.814 ( 0.917 0.917 0.917) 1.588 8.814 ( 0.917 0.917 0.917) 1.588 9.027 ( -1.296 -1.296 -1.296) 2.245 9.387 ( 1.550 1.550 1.550) 2.684 9.495 ( -1.913 -1.913 -1.913) 3.313 9.495 ( -1.913 -1.913 -1.913) 3.313 9.531 ( -0.027 -0.027 -0.027) 0.047 9.758 ( 2.989 2.989 2.989) 5.177 9.758 ( 2.989 2.989 2.989) 5.177 10.116 ( -2.998 -2.998 -2.998) 5.192 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.214 -3.148 -3.148) 4.457 1.057 ( -7.144 -0.446 -0.446) 7.172 1.133 ( -9.843 -2.202 -2.202) 10.324 1.351 ( 15.348 1.658 1.658) 15.527 1.389 ( 5.737 2.943 2.943) 7.087 1.709 ( -4.145 3.817 3.817) 6.806 2.538 ( 0.914 1.260 1.260) 2.003 2.587 ( 0.712 -0.096 -0.096) 0.725 2.615 ( -0.770 1.241 1.241) 1.916 2.783 ( 2.498 -0.910 -0.910) 2.810 2.791 ( 3.302 0.249 0.249) 3.320 2.796 ( 2.960 -0.271 -0.271) 2.985 2.808 ( -0.344 -0.668 -0.668) 1.005 2.842 ( -0.197 0.598 0.598) 0.868 3.109 ( 1.359 0.692 0.692) 1.675 3.131 ( 0.855 2.542 2.542) 3.696 3.200 ( 1.945 -1.873 -1.873) 3.286 3.252 ( -3.989 -1.456 -1.456) 4.489 3.263 ( 0.546 2.279 2.279) 3.269 3.299 ( 2.030 1.087 1.087) 2.546 3.516 ( 5.008 2.635 2.635) 6.243 3.552 ( -1.321 0.276 0.276) 1.378 3.629 ( 1.547 -3.096 -3.096) 4.644 3.683 ( 1.730 -2.532 -2.532) 3.976 3.723 ( -3.091 -0.776 -0.776) 3.280 3.798 ( -4.466 0.090 0.090) 4.468 4.213 ( 0.848 0.578 0.578) 1.177 4.236 ( -0.129 0.413 0.413) 0.599 4.243 ( 0.466 -0.130 -0.130) 0.501 4.272 ( -1.087 0.567 0.567) 1.351 5.106 ( -0.057 -2.186 -2.186) 3.092 5.198 ( -8.119 0.105 0.105) 8.121 5.495 ( 3.732 1.190 1.190) 4.094 5.577 ( -1.602 0.296 0.296) 1.655 5.580 ( -0.721 0.385 0.385) 0.904 5.920 ( 0.122 -2.036 -2.036) 2.882 5.964 ( -1.570 -1.062 -1.062) 2.173 6.138 ( 0.256 0.541 0.541) 0.807 6.367 ( -6.195 -3.415 -3.415) 7.855 6.607 ( 0.052 -0.300 -0.300) 0.428 6.627 ( -0.047 -0.775 -0.775) 1.097 6.649 ( -1.687 -0.250 -0.250) 1.724 6.813 ( 1.625 -0.043 -0.043) 1.626 6.837 ( -0.152 0.544 0.544) 0.784 6.858 ( -0.181 -0.035 -0.035) 0.188 7.226 ( 0.965 0.624 0.624) 1.308 7.240 ( 0.569 -0.344 -0.344) 0.749 7.259 ( -0.608 0.286 0.286) 0.730 7.472 ( 5.096 0.297 0.297) 5.114 7.515 ( 0.034 1.333 1.333) 1.886 7.711 ( 2.738 0.564 0.564) 2.852 8.151 ( -0.071 0.047 0.047) 0.097 8.157 ( -0.529 0.113 0.113) 0.553 8.568 ( 0.861 -0.989 -0.989) 1.643 8.592 ( -0.012 -0.210 -0.210) 0.297 8.655 ( -2.053 -0.956 -0.956) 2.459 8.815 ( 2.372 0.013 0.013) 2.372 8.873 ( -0.971 1.829 1.829) 2.763 8.986 ( -3.435 -1.349 -1.349) 3.929 9.416 ( 0.973 0.724 0.724) 1.412 9.431 ( 0.387 -1.333 -1.333) 1.925 9.455 ( -0.430 -1.173 -1.173) 1.714 9.559 ( -3.194 0.894 0.894) 3.435 9.814 ( 3.795 1.114 1.114) 4.109 9.852 ( 2.650 2.844 2.844) 4.816 10.024 ( -2.918 -2.920 -2.920) 5.056 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 17.031 -0.000 -0.000) 17.031 0.491 ( 17.031 -0.000 -0.000) 17.031 1.094 ( 31.438 -0.000 -0.000) 31.438 1.476 ( -8.769 0.000 0.000) 8.769 1.476 ( -8.769 0.000 0.000) 8.769 1.626 ( -1.053 0.000 0.000) 1.053 2.546 ( 0.703 -0.000 -0.000) 0.703 2.546 ( 0.703 -0.000 -0.000) 0.703 2.587 ( -1.397 0.000 0.000) 1.397 2.676 ( -1.453 0.000 0.000) 1.453 2.712 ( -1.822 0.000 0.000) 1.822 2.712 ( -1.822 0.000 0.000) 1.822 2.817 ( -0.360 0.000 0.000) 0.360 2.931 ( -5.392 0.000 0.000) 5.392 2.984 ( 7.831 -0.000 -0.000) 7.831 2.984 ( 7.831 -0.000 -0.000) 7.831 3.020 ( 0.357 -0.000 -0.000) 0.357 3.224 ( 1.195 -0.000 -0.000) 1.195 3.224 ( 1.195 -0.000 -0.000) 1.195 3.327 ( 1.284 -0.000 -0.000) 1.284 3.666 ( -6.754 0.000 0.000) 6.754 3.716 ( -3.224 0.000 0.000) 3.224 3.716 ( -3.224 0.000 0.000) 3.224 3.765 ( -0.241 0.000 0.000) 0.241 3.774 ( -3.691 0.000 0.000) 3.691 3.774 ( -3.691 0.000 0.000) 3.691 4.154 ( 7.053 -0.000 -0.000) 7.053 4.206 ( 1.948 -0.000 -0.000) 1.948 4.208 ( 1.521 -0.000 -0.000) 1.521 4.208 ( 1.521 -0.000 -0.000) 1.521 5.278 ( -0.602 0.000 0.000) 0.602 5.313 ( -0.125 0.000 0.000) 0.125 5.313 ( -0.125 0.000 0.000) 0.125 5.811 ( -4.821 0.000 0.000) 4.821 5.862 ( 0.067 -0.000 -0.000) 0.067 5.933 ( -0.440 0.000 0.000) 0.440 5.933 ( -0.440 0.000 0.000) 0.440 6.069 ( 2.517 -0.000 -0.000) 2.517 6.681 ( -2.443 0.000 0.000) 2.443 6.681 ( -2.443 0.000 0.000) 2.443 6.706 ( -1.581 0.000 0.000) 1.581 6.710 ( -10.413 0.000 0.000) 10.413 6.794 ( 0.384 -0.000 -0.000) 0.384 6.816 ( 1.047 -0.000 -0.000) 1.047 6.816 ( 1.047 -0.000 -0.000) 1.047 7.165 ( -2.405 0.000 0.000) 2.405 7.247 ( 0.646 -0.000 -0.000) 0.646 7.266 ( 1.386 -0.000 -0.000) 1.386 7.318 ( 0.824 -0.000 -0.000) 0.824 7.318 ( 0.824 -0.000 -0.000) 0.824 7.620 ( -0.192 0.000 0.000) 0.192 8.138 ( -0.056 0.000 0.000) 0.056 8.169 ( 1.321 -0.000 -0.000) 1.321 8.686 ( -4.612 0.000 0.000) 4.612 8.686 ( -4.612 0.000 0.000) 4.612 8.743 ( -1.543 0.000 0.000) 1.543 8.811 ( 3.074 -0.000 -0.000) 3.074 8.811 ( 3.074 -0.000 -0.000) 3.074 9.039 ( -1.981 0.000 0.000) 1.981 9.281 ( 1.782 -0.000 -0.000) 1.782 9.568 ( -0.069 0.000 0.000) 0.069 9.580 ( 0.112 -0.000 -0.000) 0.112 9.580 ( 0.112 -0.000 -0.000) 0.112 9.671 ( 2.983 -0.000 -0.000) 2.983 9.671 ( 2.983 -0.000 -0.000) 2.983 10.170 ( -5.767 0.000 0.000) 5.767 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -1.759 -1.759 1.759) 3.047 1.007 ( -4.726 -4.726 0.718) 6.722 1.007 ( -2.054 -2.054 6.063) 6.722 1.444 ( 6.146 6.146 -6.146) 10.645 1.604 ( -4.183 -4.183 -7.534) 9.578 1.604 ( 3.628 3.628 8.088) 9.578 2.575 ( -0.371 -0.371 -1.724) 1.803 2.575 ( 1.026 1.026 1.070) 1.803 2.613 ( -1.051 -1.051 1.051) 1.821 2.792 ( 0.311 0.311 -0.984) 1.078 2.792 ( 0.760 0.760 -0.087) 1.078 2.832 ( 1.358 1.358 -1.658) 2.537 2.832 ( 1.558 1.558 -1.259) 2.537 2.836 ( 0.671 0.671 -0.671) 1.161 3.121 ( 1.380 1.380 -1.380) 2.390 3.176 ( -2.116 -2.116 -0.801) 3.098 3.176 ( -0.171 -0.171 3.088) 3.098 3.217 ( 3.044 3.044 -3.044) 5.273 3.298 ( -1.021 -1.021 -1.276) 1.927 3.298 ( 0.510 0.510 1.787) 1.927 3.587 ( -0.242 -0.242 -3.138) 3.156 3.587 ( 2.011 2.011 1.368) 3.156 3.634 ( 0.152 0.152 -6.160) 6.163 3.634 ( 4.157 4.157 1.850) 6.163 3.681 ( -2.745 -2.745 2.745) 4.754 3.753 ( -2.355 -2.355 2.355) 4.079 4.236 ( 0.069 0.069 -1.260) 1.264 4.236 ( 0.863 0.863 0.328) 1.264 4.239 ( -0.720 -0.720 0.720) 1.247 4.267 ( -0.937 -0.937 0.937) 1.624 5.110 ( -3.157 -3.157 0.367) 4.479 5.110 ( -1.297 -1.297 4.087) 4.479 5.559 ( 1.594 1.594 -1.594) 2.761 5.567 ( 0.480 0.480 -1.661) 1.794 5.567 ( 1.267 1.267 -0.087) 1.794 5.924 ( -2.384 -2.384 0.149) 3.375 5.924 ( -0.894 -0.894 3.130) 3.375 6.144 ( -0.121 -0.121 0.121) 0.210 6.287 ( -1.360 -1.360 1.360) 2.356 6.613 ( -0.026 -0.026 -0.797) 0.798 6.613 ( 0.523 0.523 0.300) 0.798 6.634 ( -0.761 -0.761 0.761) 1.318 6.825 ( 0.875 0.875 -0.875) 1.516 6.848 ( -0.472 -0.472 -0.388) 0.772 6.848 ( 0.102 0.102 0.759) 0.772 7.240 ( 0.201 0.201 -0.563) 0.630 7.240 ( 0.442 0.442 -0.080) 0.630 7.255 ( -0.442 -0.442 0.442) 0.766 7.519 ( 0.157 0.157 -1.144) 1.165 7.519 ( 0.815 0.815 0.172) 1.165 7.735 ( 2.656 2.656 -2.656) 4.601 8.153 ( -0.263 -0.263 0.071) 0.379 8.153 ( -0.135 -0.135 0.327) 0.379 8.567 ( 1.387 1.387 -1.387) 2.402 8.612 ( -1.348 -1.348 -1.041) 2.171 8.612 ( 0.245 0.245 2.144) 2.171 8.837 ( 1.481 1.481 -1.481) 2.565 8.913 ( -2.962 -2.962 -1.181) 4.352 8.913 ( -0.200 -0.200 4.343) 4.352 9.402 ( 2.440 2.440 -2.440) 4.227 9.446 ( -1.075 -1.075 0.544) 1.614 9.446 ( -0.721 -0.721 1.252) 1.614 9.546 ( -1.278 -1.278 1.278) 2.214 9.854 ( 2.501 2.501 -2.501) 4.333 9.934 ( -2.335 -2.335 -3.134) 4.553 9.934 ( 1.311 1.311 4.158) 4.553 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 14.925 -3.327 -0.000) 15.292 0.858 ( 12.885 -14.479 -0.000) 19.382 1.319 ( -4.788 5.934 0.000) 7.625 1.363 ( -5.553 0.971 0.000) 5.637 1.491 ( 17.007 -5.577 -0.000) 17.898 1.553 ( -1.649 7.318 0.000) 7.501 2.552 ( 1.635 0.342 -0.000) 1.670 2.553 ( 2.081 2.215 -0.000) 3.039 2.604 ( 0.311 -1.994 -0.000) 2.018 2.629 ( 0.420 0.002 -0.000) 0.420 2.691 ( -2.817 -1.445 0.000) 3.166 2.767 ( -3.619 -6.730 0.000) 7.641 2.816 ( -0.895 -0.935 0.000) 1.294 2.841 ( -5.954 0.590 0.000) 5.983 3.026 ( 0.847 -0.807 -0.000) 1.170 3.068 ( 3.103 -0.696 -0.000) 3.180 3.079 ( 3.194 -2.104 -0.000) 3.825 3.236 ( 1.156 1.186 -0.000) 1.656 3.254 ( 0.909 -1.194 -0.000) 1.500 3.329 ( -1.017 -0.549 0.000) 1.156 3.522 ( -5.392 5.552 0.000) 7.739 3.664 ( -2.689 1.096 0.000) 2.904 3.667 ( -1.881 1.777 0.000) 2.588 3.697 ( -4.130 2.084 0.000) 4.626 3.760 ( -5.093 -5.368 0.000) 7.400 3.767 ( -0.288 -0.530 0.000) 0.603 4.206 ( 1.486 0.673 -0.000) 1.631 4.230 ( 1.328 0.028 -0.000) 1.328 4.242 ( 2.541 -0.951 -0.000) 2.713 4.267 ( 5.123 0.167 -0.000) 5.126 5.246 ( 2.137 5.492 0.000) 5.893 5.311 ( 0.203 0.337 -0.000) 0.394 5.350 ( 1.971 -3.387 -0.000) 3.919 5.674 ( -3.994 5.294 0.000) 6.632 5.795 ( -2.937 4.085 0.000) 5.031 5.926 ( -0.094 0.388 0.000) 0.399 5.980 ( -0.052 -1.849 -0.000) 1.849 6.114 ( 2.986 -0.423 -0.000) 3.015 6.553 ( -11.155 0.420 0.000) 11.163 6.637 ( -2.217 1.030 0.000) 2.445 6.643 ( -2.187 0.341 0.000) 2.213 6.683 ( -2.001 -0.386 0.000) 2.038 6.792 ( 0.413 0.780 -0.000) 0.882 6.830 ( 0.437 -0.312 -0.000) 0.537 6.837 ( 0.456 -1.031 -0.000) 1.128 7.158 ( -0.451 -1.936 -0.000) 1.988 7.249 ( 0.521 0.707 -0.000) 0.878 7.275 ( 0.871 0.589 -0.000) 1.052 7.332 ( 0.982 -0.010 -0.000) 0.982 7.388 ( 0.721 -6.445 -0.000) 6.485 7.619 ( -1.563 -1.071 0.000) 1.894 8.145 ( 0.729 -0.267 -0.000) 0.777 8.183 ( 1.459 0.777 -0.000) 1.653 8.610 ( -4.436 1.187 0.000) 4.592 8.614 ( -4.351 0.607 0.000) 4.393 8.708 ( -2.478 0.630 0.000) 2.556 8.838 ( 3.979 2.915 -0.000) 4.932 8.866 ( 3.855 -0.433 -0.000) 3.879 9.034 ( -0.434 -1.332 -0.000) 1.401 9.303 ( -1.307 -1.857 0.000) 2.271 9.521 ( -0.200 3.417 0.000) 3.422 9.556 ( 0.284 3.415 0.000) 3.427 9.622 ( -0.478 -2.946 -0.000) 2.985 9.711 ( 3.585 -0.251 -0.000) 3.594 9.720 ( 3.065 -0.666 -0.000) 3.136 10.088 ( -6.807 -0.877 0.000) 6.864 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 10.061 -0.877 -0.000) 10.099 1.070 ( 6.136 5.631 -0.000) 8.328 1.284 ( 4.224 -2.620 -0.000) 4.971 1.301 ( 0.496 2.857 0.000) 2.899 1.412 ( -0.976 7.395 0.000) 7.459 1.707 ( -0.243 -7.780 -0.000) 7.783 2.559 ( 1.764 0.810 -0.000) 1.941 2.580 ( 0.571 -1.239 -0.000) 1.364 2.631 ( 1.652 0.281 -0.000) 1.676 2.663 ( 0.354 -2.284 -0.000) 2.312 2.671 ( -3.128 -1.808 0.000) 3.613 2.753 ( -2.967 0.098 0.000) 2.969 2.783 ( -3.819 -1.884 0.000) 4.258 2.816 ( -1.448 -1.426 0.000) 2.032 3.071 ( -0.175 -3.691 -0.000) 3.695 3.097 ( 0.360 -0.320 -0.000) 0.481 3.135 ( -0.383 -2.764 -0.000) 2.790 3.220 ( -1.326 0.396 0.000) 1.384 3.267 ( -2.666 -2.694 0.000) 3.790 3.331 ( -2.162 -2.813 0.000) 3.548 3.400 ( -2.262 2.975 0.000) 3.738 3.607 ( -3.721 -0.098 0.000) 3.722 3.625 ( 1.728 3.478 0.000) 3.883 3.633 ( 0.929 2.869 0.000) 3.016 3.765 ( -5.772 -6.028 0.000) 8.346 3.773 ( -0.037 -0.376 -0.000) 0.378 4.213 ( 0.986 0.717 -0.000) 1.219 4.241 ( 0.844 0.512 -0.000) 0.987 4.279 ( 0.818 -0.630 -0.000) 1.032 4.317 ( 4.122 2.219 -0.000) 4.682 5.201 ( 4.642 6.920 -0.000) 8.333 5.309 ( 0.522 0.573 -0.000) 0.776 5.452 ( 2.248 -6.125 -0.000) 6.525 5.582 ( -5.005 0.818 0.000) 5.071 5.695 ( 0.010 4.643 0.000) 4.643 5.921 ( 0.380 0.568 -0.000) 0.683 5.982 ( 2.775 3.496 -0.000) 4.463 6.153 ( 2.154 0.477 -0.000) 2.206 6.418 ( -7.809 -1.941 0.000) 8.047 6.601 ( -1.198 0.353 0.000) 1.249 6.617 ( -1.309 -0.237 0.000) 1.330 6.665 ( -1.669 -0.945 0.000) 1.918 6.788 ( 0.460 0.670 -0.000) 0.813 6.837 ( -0.067 -0.312 -0.000) 0.319 6.852 ( -0.194 -0.794 -0.000) 0.817 7.193 ( 1.269 -1.615 -0.000) 2.054 7.236 ( -0.679 1.105 0.000) 1.297 7.276 ( 0.306 0.220 -0.000) 0.376 7.343 ( 0.756 0.327 -0.000) 0.824 7.491 ( 0.952 -5.405 -0.000) 5.489 7.594 ( -5.450 -2.414 0.000) 5.961 8.164 ( 1.519 0.128 -0.000) 1.525 8.187 ( 1.240 1.401 -0.000) 1.871 8.547 ( -2.074 0.558 0.000) 2.148 8.562 ( -2.605 -0.596 0.000) 2.672 8.669 ( -2.483 -0.659 0.000) 2.569 8.847 ( 4.016 3.727 -0.000) 5.479 8.916 ( 2.958 0.806 -0.000) 3.066 9.051 ( 0.629 -0.305 -0.000) 0.699 9.294 ( -3.825 -2.696 0.000) 4.680 9.481 ( 0.675 2.394 0.000) 2.487 9.525 ( 2.356 3.337 -0.000) 4.085 9.643 ( -0.905 -1.553 0.000) 1.798 9.762 ( 1.402 -0.396 -0.000) 1.457 9.767 ( 1.854 -1.179 -0.000) 2.197 10.014 ( -5.407 -1.800 0.000) 5.699 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 11.568 -4.985 4.985) 13.547 1.071 ( 12.909 -6.596 6.596) 15.927 1.281 ( 1.234 2.495 -2.495) 3.739 1.286 ( 0.530 2.921 -2.921) 4.164 1.473 ( -1.862 7.222 -7.222) 10.382 1.640 ( 1.112 -1.512 1.512) 2.410 2.559 ( 1.725 0.717 -0.717) 2.001 2.575 ( -0.098 -1.603 1.603) 2.270 2.623 ( 2.721 0.861 -0.861) 2.981 2.667 ( -2.840 -2.351 2.351) 4.373 2.670 ( -0.578 -2.459 2.459) 3.525 2.741 ( -3.128 -2.731 2.731) 4.970 2.761 ( -4.826 -0.449 0.449) 4.867 2.803 ( -1.085 -0.353 0.353) 1.195 3.045 ( 0.443 -1.675 1.675) 2.410 3.087 ( 0.146 0.147 -0.147) 0.254 3.123 ( 0.976 -2.133 2.133) 3.171 3.234 ( -2.708 -0.292 0.292) 2.739 3.237 ( -2.926 -0.690 0.690) 3.085 3.295 ( -3.522 -0.078 0.078) 3.524 3.444 ( -2.325 1.003 -1.003) 2.724 3.614 ( -5.805 -0.265 0.265) 5.817 3.651 ( 1.057 2.176 -2.176) 3.253 3.659 ( 0.529 0.888 -0.888) 1.362 3.703 ( -5.296 -3.195 3.195) 6.962 3.765 ( 0.154 0.047 -0.047) 0.167 4.221 ( 1.318 0.471 -0.471) 1.477 4.245 ( 0.710 0.297 -0.297) 0.825 4.269 ( 1.151 -0.615 0.615) 1.442 4.335 ( 4.919 1.314 -1.314) 5.259 5.274 ( 4.153 3.267 -3.267) 6.212 5.311 ( 1.298 0.858 -0.858) 1.777 5.398 ( 2.635 -1.646 1.646) 3.516 5.589 ( -5.420 0.599 -0.599) 5.486 5.698 ( -0.746 7.141 -7.141) 10.126 5.945 ( 2.844 -0.542 0.542) 2.946 6.017 ( 0.874 -1.744 1.744) 2.616 6.156 ( 2.841 0.197 -0.197) 2.855 6.392 ( -10.592 0.423 -0.423) 10.609 6.606 ( -1.586 0.312 -0.312) 1.647 6.614 ( -1.838 -0.010 0.010) 1.838 6.655 ( -1.983 -0.373 0.373) 2.052 6.796 ( 0.330 0.295 -0.295) 0.532 6.834 ( 0.104 -0.268 0.268) 0.394 6.844 ( -0.209 -0.579 0.579) 0.845 7.181 ( 1.225 -2.015 2.015) 3.102 7.247 ( 0.375 1.008 -1.008) 1.475 7.278 ( -0.009 0.228 -0.228) 0.323 7.389 ( -0.381 -3.188 3.188) 4.525 7.401 ( 1.488 -2.717 2.717) 4.121 7.582 ( -4.385 -0.201 0.201) 4.394 8.164 ( 1.990 0.074 -0.074) 1.992 8.199 ( 1.819 1.120 -1.120) 2.412 8.543 ( -3.707 0.554 -0.554) 3.789 8.570 ( -2.523 -0.959 0.959) 2.865 8.661 ( -3.489 0.350 -0.350) 3.524 8.879 ( 3.828 2.379 -2.379) 5.096 8.927 ( 4.773 0.102 -0.102) 4.775 9.038 ( 0.467 0.006 -0.006) 0.467 9.276 ( -3.369 -0.917 0.917) 3.609 9.505 ( 0.941 1.983 -1.983) 2.958 9.553 ( -0.297 1.539 -1.539) 2.196 9.616 ( 0.355 -0.280 0.280) 0.532 9.742 ( 1.671 -0.281 0.281) 1.717 9.787 ( 2.594 -2.345 2.345) 4.210 9.995 ( -6.884 -0.685 0.685) 6.952 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 3.690 3.690 9.972) 11.255 1.179 ( 8.598 8.598 -0.155) 12.161 1.292 ( 4.681 4.681 -6.845) 9.522 1.346 ( 3.459 3.459 -3.529) 6.032 1.375 ( 0.447 0.447 1.628) 1.747 1.608 ( -8.135 -8.135 -3.832) 12.126 2.577 ( 1.142 1.142 0.098) 1.618 2.597 ( -0.808 -0.808 2.537) 2.782 2.622 ( -0.620 -0.620 -1.935) 2.124 2.661 ( -3.166 -3.166 4.268) 6.186 2.677 ( -1.606 -1.606 1.844) 2.926 2.738 ( -2.385 -2.385 1.002) 3.519 2.741 ( -0.593 -0.593 0.439) 0.947 2.798 ( -0.986 -0.986 0.190) 1.407 3.071 ( -1.587 -1.587 1.577) 2.743 3.084 ( -0.278 -0.278 -0.860) 0.945 3.154 ( -1.186 -1.186 3.896) 4.242 3.202 ( -1.379 -1.379 1.291) 2.339 3.214 ( -4.283 -4.283 0.549) 6.083 3.256 ( -2.174 -2.174 -3.451) 4.621 3.439 ( -0.242 -0.242 5.838) 5.849 3.551 ( -3.798 -3.798 -1.085) 5.480 3.651 ( 2.661 2.661 -1.551) 4.071 3.654 ( 2.743 2.743 -1.381) 4.118 3.691 ( -5.385 -5.385 2.088) 7.896 3.768 ( 0.168 0.168 -0.538) 0.588 4.229 ( 0.972 0.972 0.170) 1.385 4.246 ( 0.419 0.419 -0.830) 1.020 4.284 ( 0.041 0.041 0.142) 0.154 4.360 ( 3.157 3.157 -1.487) 4.705 5.274 ( 5.536 5.536 -0.677) 7.859 5.316 ( 1.097 1.097 -1.134) 1.922 5.446 ( -2.711 -2.711 0.006) 3.834 5.539 ( 1.041 1.041 0.127) 1.477 5.627 ( 1.643 1.643 -8.836) 9.136 5.998 ( 2.036 2.036 5.346) 6.072 6.025 ( 2.826 2.826 -0.508) 4.029 6.177 ( 1.542 1.542 -0.527) 2.243 6.295 ( -6.217 -6.217 -1.784) 8.971 6.591 ( -0.455 -0.455 0.371) 0.743 6.600 ( -0.863 -0.863 -0.105) 1.225 6.643 ( -1.289 -1.289 0.258) 1.841 6.796 ( 0.351 0.351 0.049) 0.498 6.838 ( -0.214 -0.214 0.522) 0.604 6.846 ( -0.604 -0.604 0.046) 0.855 7.226 ( 0.656 0.656 0.995) 1.360 7.227 ( 0.257 0.257 0.124) 0.384 7.273 ( -0.468 -0.468 -0.225) 0.699 7.395 ( 0.045 0.045 5.908) 5.908 7.499 ( -1.562 -1.562 -0.557) 2.278 7.501 ( -5.024 -5.024 0.050) 7.105 8.186 ( 1.677 1.677 -0.464) 2.417 8.199 ( 1.638 1.638 -1.262) 2.638 8.510 ( -1.488 -1.488 -0.543) 2.173 8.566 ( -0.735 -0.735 2.943) 3.121 8.624 ( -2.430 -2.430 -1.041) 3.591 8.888 ( 3.351 3.351 -2.082) 5.176 8.969 ( 3.041 3.041 1.386) 4.519 9.039 ( 0.375 0.375 -2.835) 2.885 9.253 ( -2.657 -2.657 1.074) 3.908 9.498 ( 1.850 1.850 -0.014) 2.616 9.534 ( 0.926 0.926 -2.244) 2.598 9.624 ( -0.149 -0.149 -0.461) 0.507 9.758 ( -0.225 -0.225 0.086) 0.330 9.836 ( 0.210 0.210 4.900) 4.909 9.936 ( -4.062 -4.062 -1.235) 5.875 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 14.917 -0.000 -0.000) 14.917 0.946 ( 14.917 -0.000 -0.000) 14.917 1.335 ( 0.588 -0.000 -0.000) 0.588 1.335 ( 0.588 -0.000 -0.000) 0.588 1.587 ( -1.596 0.000 0.000) 1.596 1.616 ( 4.003 -0.000 -0.000) 4.003 2.537 ( -1.985 0.000 0.000) 1.985 2.632 ( -1.838 0.000 0.000) 1.838 2.632 ( -2.235 0.000 0.000) 2.235 2.632 ( -1.821 0.000 0.000) 1.821 2.636 ( 3.254 -0.000 -0.000) 3.254 2.636 ( 3.254 -0.000 -0.000) 3.254 2.754 ( -6.305 0.000 0.000) 6.305 2.798 ( -1.024 0.000 0.000) 1.024 3.029 ( 0.231 -0.000 -0.000) 0.231 3.091 ( 0.930 -0.000 -0.000) 0.930 3.091 ( 0.930 -0.000 -0.000) 0.930 3.231 ( -3.194 0.000 0.000) 3.194 3.231 ( -3.194 0.000 0.000) 3.194 3.278 ( -4.756 0.000 0.000) 4.756 3.503 ( -4.607 0.000 0.000) 4.607 3.610 ( -5.969 0.000 0.000) 5.969 3.610 ( -5.969 0.000 0.000) 5.969 3.687 ( 0.925 -0.000 -0.000) 0.925 3.687 ( 0.925 -0.000 -0.000) 0.925 3.761 ( -0.002 0.000 0.000) 0.002 4.238 ( 1.463 -0.000 -0.000) 1.463 4.250 ( 1.196 -0.000 -0.000) 1.196 4.250 ( 1.196 -0.000 -0.000) 1.196 4.354 ( 5.444 -0.000 -0.000) 5.444 5.320 ( 0.690 -0.000 -0.000) 0.690 5.320 ( 0.690 -0.000 -0.000) 0.690 5.384 ( 7.180 -0.000 -0.000) 7.180 5.599 ( -7.177 0.000 0.000) 7.177 5.866 ( 0.174 -0.000 -0.000) 0.174 5.932 ( 0.556 -0.000 -0.000) 0.556 5.932 ( 0.556 -0.000 -0.000) 0.556 6.159 ( 3.525 -0.000 -0.000) 3.525 6.389 ( -11.296 0.000 0.000) 11.296 6.614 ( -2.082 0.000 0.000) 2.082 6.614 ( -2.082 0.000 0.000) 2.082 6.645 ( -2.589 0.000 0.000) 2.589 6.807 ( 0.470 -0.000 -0.000) 0.470 6.830 ( -0.063 0.000 0.000) 0.063 6.830 ( -0.063 0.000 0.000) 0.063 7.144 ( 1.362 -0.000 -0.000) 1.362 7.275 ( 1.208 -0.000 -0.000) 1.208 7.281 ( -0.639 0.000 0.000) 0.639 7.348 ( 1.162 -0.000 -0.000) 1.162 7.348 ( 1.162 -0.000 -0.000) 1.162 7.581 ( -3.581 0.000 0.000) 3.581 8.165 ( 2.379 -0.000 -0.000) 2.379 8.218 ( 2.706 -0.000 -0.000) 2.706 8.554 ( -4.136 0.000 0.000) 4.136 8.554 ( -4.136 0.000 0.000) 4.136 8.666 ( -4.123 0.000 0.000) 4.123 8.928 ( 4.814 -0.000 -0.000) 4.814 8.928 ( 4.814 -0.000 -0.000) 4.814 9.021 ( 0.572 -0.000 -0.000) 0.572 9.268 ( -2.590 0.000 0.000) 2.590 9.566 ( -0.067 0.000 0.000) 0.067 9.575 ( -0.347 0.000 0.000) 0.347 9.575 ( -0.347 0.000 0.000) 0.347 9.752 ( 2.140 -0.000 -0.000) 2.140 9.752 ( 2.140 -0.000 -0.000) 2.140 9.976 ( -7.204 0.000 0.000) 7.204 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 9.956 1.641 -0.000) 10.091 1.220 ( 11.631 -7.767 -0.000) 13.986 1.335 ( 4.801 5.016 -0.000) 6.943 1.378 ( 6.389 0.803 -0.000) 6.440 1.507 ( -1.239 7.229 0.000) 7.335 1.569 ( -10.413 -0.832 0.000) 10.446 2.537 ( -1.264 -3.239 -0.000) 3.477 2.585 ( -4.484 -1.215 0.000) 4.646 2.586 ( -0.519 -1.023 -0.000) 1.147 2.620 ( -2.770 -0.120 0.000) 2.773 2.682 ( -4.220 -2.324 0.000) 4.817 2.690 ( 3.658 1.356 -0.000) 3.902 2.722 ( 1.527 -1.964 -0.000) 2.488 2.786 ( -1.071 -0.542 0.000) 1.200 3.038 ( 0.129 -1.088 -0.000) 1.095 3.097 ( -1.590 -0.773 0.000) 1.768 3.100 ( 0.546 -0.469 -0.000) 0.720 3.166 ( -5.878 -1.016 0.000) 5.965 3.178 ( -3.167 -0.735 0.000) 3.251 3.244 ( -3.230 -3.362 0.000) 4.663 3.411 ( -2.169 2.912 0.000) 3.631 3.529 ( -5.463 -1.344 0.000) 5.626 3.581 ( -6.563 -6.331 0.000) 9.119 3.700 ( 2.636 2.207 -0.000) 3.437 3.703 ( 2.783 2.046 -0.000) 3.454 3.767 ( 0.082 -0.479 -0.000) 0.486 4.243 ( 1.163 1.119 -0.000) 1.614 4.260 ( 0.725 0.402 -0.000) 0.828 4.274 ( 0.373 -0.811 -0.000) 0.893 4.407 ( 3.700 1.763 -0.000) 4.099 5.327 ( 0.814 0.500 -0.000) 0.955 5.331 ( 2.062 1.026 -0.000) 2.303 5.417 ( -2.295 -0.209 0.000) 2.305 5.574 ( 5.358 2.825 -0.000) 6.057 5.783 ( 0.971 6.039 0.000) 6.117 5.939 ( 0.909 0.585 -0.000) 1.081 6.025 ( 2.603 -4.556 -0.000) 5.247 6.200 ( 2.747 0.970 -0.000) 2.913 6.242 ( -10.915 -2.192 0.000) 11.133 6.586 ( -1.260 0.118 0.000) 1.266 6.592 ( -1.345 -0.440 0.000) 1.415 6.619 ( -2.221 -1.309 0.000) 2.578 6.805 ( 0.466 0.732 -0.000) 0.868 6.829 ( -0.361 -0.295 0.000) 0.466 6.835 ( -0.468 -0.836 0.000) 0.958 7.192 ( 2.522 -2.075 -0.000) 3.266 7.256 ( -0.962 2.231 0.000) 2.430 7.273 ( 0.044 0.362 0.000) 0.365 7.360 ( 0.894 0.394 -0.000) 0.977 7.410 ( 0.715 -5.455 -0.000) 5.501 7.511 ( -5.648 0.429 0.000) 5.664 8.207 ( 3.732 0.693 -0.000) 3.796 8.243 ( 2.679 2.495 -0.000) 3.661 8.511 ( -2.646 -0.946 0.000) 2.810 8.515 ( -2.014 -1.066 0.000) 2.279 8.604 ( -4.714 -1.152 0.000) 4.853 8.961 ( 4.141 3.515 -0.000) 5.432 8.984 ( 3.891 1.445 -0.000) 4.151 9.054 ( 1.355 -1.330 -0.000) 1.899 9.225 ( -3.130 -0.476 0.000) 3.166 9.530 ( 0.832 2.569 0.000) 2.701 9.566 ( 0.129 0.609 0.000) 0.623 9.602 ( -0.986 -2.111 -0.000) 2.330 9.775 ( 0.866 -0.096 -0.000) 0.871 9.778 ( 1.101 -0.465 -0.000) 1.195 9.898 ( -5.835 -2.335 0.000) 6.285 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.062 1.062 -1.062) 1.839 1.369 ( -6.927 -6.927 -4.108) 10.622 1.369 ( 0.430 0.430 10.605) 10.622 1.407 ( 5.637 5.637 -5.637) 9.764 1.444 ( 2.796 2.796 -7.070) 8.100 1.444 ( 5.645 5.645 -1.371) 8.100 2.551 ( -3.072 -3.072 1.874) 4.731 2.551 ( -2.273 -2.273 3.471) 4.731 2.553 ( -2.461 -2.461 2.461) 4.263 2.624 ( -1.463 -1.463 -0.728) 2.194 2.624 ( -0.002 -0.002 2.194) 2.194 2.733 ( 0.385 0.385 -1.242) 1.356 2.733 ( 0.956 0.956 -0.099) 1.356 2.777 ( -0.559 -0.559 0.559) 0.968 3.043 ( -0.591 -0.591 0.591) 1.023 3.097 ( -3.184 -3.184 1.792) 4.846 3.097 ( -2.256 -2.256 3.648) 4.846 3.100 ( 1.392 1.392 -1.392) 2.411 3.190 ( -2.222 -2.222 -1.261) 3.385 3.190 ( 0.100 0.100 3.382) 3.385 3.437 ( -3.317 -3.317 -1.674) 4.981 3.437 ( 0.010 0.010 4.981) 4.981 3.543 ( -4.948 -4.948 4.948) 8.570 3.721 ( 1.822 1.822 -2.056) 3.296 3.721 ( 1.978 1.978 -1.745) 3.296 3.769 ( -0.117 -0.117 0.117) 0.203 4.257 ( 0.399 0.399 -1.094) 1.230 4.257 ( 0.862 0.862 -0.167) 1.230 4.280 ( -0.286 -0.286 0.286) 0.495 4.434 ( 1.863 1.863 -1.863) 3.227 5.343 ( 0.196 0.196 -0.747) 0.797 5.343 ( 0.563 0.563 -0.012) 0.797 5.380 ( -1.569 -1.569 1.569) 2.718 5.688 ( 2.668 2.668 -10.641) 11.290 5.688 ( 7.983 7.983 -0.011) 11.290 6.044 ( -1.762 -1.762 -0.696) 2.587 6.044 ( -0.123 -0.123 2.581) 2.587 6.101 ( -5.541 -5.541 5.541) 9.597 6.222 ( 1.416 1.416 -1.416) 2.452 6.578 ( -0.561 -0.561 0.309) 0.852 6.578 ( -0.393 -0.393 0.645) 0.852 6.603 ( -1.364 -1.364 1.364) 2.362 6.808 ( 0.433 0.433 -0.433) 0.750 6.829 ( -0.526 -0.526 0.253) 0.786 6.829 ( -0.344 -0.344 0.617) 0.786 7.226 ( -1.746 -1.746 1.746) 3.025 7.256 ( 0.731 0.731 -2.290) 2.513 7.256 ( 1.770 1.770 -0.211) 2.513 7.381 ( -0.539 -0.539 0.539) 0.934 7.436 ( -2.744 -2.744 -0.702) 3.943 7.436 ( -0.446 -0.446 3.892) 3.943 8.252 ( 1.797 1.797 -3.344) 4.200 8.252 ( 2.828 2.828 -1.281) 4.200 8.476 ( -0.639 -0.639 0.639) 1.106 8.539 ( -3.344 -3.344 0.016) 4.729 8.539 ( -1.126 -1.126 4.453) 4.729 8.981 ( 3.107 3.107 -3.107) 5.381 9.046 ( 0.101 0.101 -2.754) 2.757 9.046 ( 1.870 1.870 0.783) 2.757 9.199 ( -1.277 -1.277 1.277) 2.211 9.546 ( 0.357 0.357 -1.823) 1.891 9.546 ( 1.334 1.334 0.132) 1.891 9.602 ( -1.296 -1.296 1.296) 2.244 9.766 ( 0.679 0.679 -0.679) 1.177 9.829 ( -3.051 -3.051 -0.481) 4.341 9.829 ( -0.696 -0.696 4.228) 4.341 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 5.344 -0.000 -0.000) 5.344 1.254 ( 5.344 -0.000 -0.000) 5.344 1.394 ( -12.714 0.000 0.000) 12.714 1.486 ( 7.160 -0.000 -0.000) 7.160 1.486 ( 7.160 -0.000 -0.000) 7.160 1.549 ( -0.817 0.000 0.000) 0.817 2.491 ( -0.976 0.000 0.000) 0.976 2.516 ( -3.974 0.000 0.000) 3.974 2.516 ( -3.974 0.000 0.000) 3.974 2.604 ( -0.520 0.000 0.000) 0.520 2.620 ( -2.698 0.000 0.000) 2.698 2.747 ( 2.371 -0.000 -0.000) 2.371 2.747 ( 2.371 -0.000 -0.000) 2.371 2.769 ( -0.673 0.000 0.000) 0.673 3.033 ( 0.052 -0.000 -0.000) 0.052 3.056 ( -2.961 0.000 0.000) 2.961 3.056 ( -2.961 0.000 0.000) 2.961 3.152 ( 0.381 -0.000 -0.000) 0.381 3.152 ( 0.381 -0.000 -0.000) 0.381 3.170 ( -1.729 0.000 0.000) 1.729 3.414 ( -1.654 0.000 0.000) 1.654 3.438 ( -4.728 0.000 0.000) 4.728 3.438 ( -4.728 0.000 0.000) 4.728 3.751 ( 1.777 -0.000 -0.000) 1.777 3.751 ( 1.777 -0.000 -0.000) 1.777 3.763 ( 0.086 -0.000 -0.000) 0.086 4.268 ( 0.585 -0.000 -0.000) 0.585 4.270 ( 0.295 -0.000 -0.000) 0.295 4.270 ( 0.295 -0.000 -0.000) 0.295 4.460 ( 1.949 -0.000 -0.000) 1.949 5.342 ( 0.565 -0.000 -0.000) 0.565 5.342 ( 0.565 -0.000 -0.000) 0.565 5.368 ( -3.092 0.000 0.000) 3.092 5.745 ( 11.365 -0.000 -0.000) 11.365 5.870 ( 0.117 -0.000 -0.000) 0.117 5.957 ( 0.791 -0.000 -0.000) 0.791 5.957 ( 0.791 -0.000 -0.000) 0.791 6.083 ( -10.636 0.000 0.000) 10.636 6.244 ( 1.958 -0.000 -0.000) 1.958 6.572 ( -0.774 0.000 0.000) 0.774 6.572 ( -0.774 0.000 0.000) 0.774 6.579 ( -1.610 0.000 0.000) 1.610 6.817 ( 0.206 -0.000 -0.000) 0.206 6.821 ( -0.336 0.000 0.000) 0.336 6.821 ( -0.336 0.000 0.000) 0.336 7.195 ( -0.272 0.000 0.000) 0.272 7.271 ( 2.612 -0.000 -0.000) 2.612 7.303 ( 0.593 -0.000 -0.000) 0.593 7.374 ( 0.554 -0.000 -0.000) 0.554 7.374 ( 0.554 -0.000 -0.000) 0.554 7.432 ( -5.580 0.000 0.000) 5.580 8.280 ( 5.200 -0.000 -0.000) 5.200 8.311 ( 2.655 -0.000 -0.000) 2.655 8.473 ( -1.488 0.000 0.000) 1.488 8.473 ( -1.488 0.000 0.000) 1.488 8.517 ( -5.759 0.000 0.000) 5.759 9.046 ( 2.739 -0.000 -0.000) 2.739 9.046 ( 2.739 -0.000 -0.000) 2.739 9.055 ( 1.332 -0.000 -0.000) 1.332 9.182 ( -2.409 0.000 0.000) 2.409 9.565 ( -0.024 0.000 0.000) 0.024 9.566 ( -0.203 0.000 0.000) 0.203 9.566 ( -0.203 0.000 0.000) 0.203 9.783 ( 0.268 -0.000 -0.000) 0.268 9.783 ( 0.268 -0.000 -0.000) 0.268 9.811 ( -3.635 0.000 0.000) 3.635 =================== 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 3/22638 10.0 65.999 65.999 65.999 0.000 -0.000 -0.000 3/22638 20.0 35.342 35.342 35.342 0.000 -0.000 -0.000 3/22638 30.0 20.227 20.227 20.227 0.000 -0.000 -0.000 3/22638 40.0 12.839 12.839 12.839 0.000 -0.000 -0.000 3/22638 50.0 8.931 8.931 8.931 0.000 -0.000 -0.000 3/22638 60.0 6.671 6.671 6.671 0.000 -0.000 -0.000 3/22638 70.0 5.262 5.262 5.262 0.000 -0.000 -0.000 3/22638 80.0 4.325 4.325 4.325 0.000 -0.000 -0.000 3/22638 90.0 3.666 3.666 3.666 0.000 -0.000 -0.000 3/22638 100.0 3.183 3.183 3.183 0.000 -0.000 -0.000 3/22638 110.0 2.814 2.814 2.814 0.000 -0.000 -0.000 3/22638 120.0 2.525 2.525 2.525 0.000 -0.000 -0.000 3/22638 130.0 2.291 2.291 2.291 0.000 -0.000 -0.000 3/22638 140.0 2.099 2.099 2.099 0.000 -0.000 -0.000 3/22638 150.0 1.938 1.938 1.938 0.000 -0.000 -0.000 3/22638 160.0 1.802 1.802 1.802 0.000 -0.000 -0.000 3/22638 170.0 1.684 1.684 1.684 0.000 -0.000 -0.000 3/22638 180.0 1.581 1.581 1.581 0.000 -0.000 -0.000 3/22638 190.0 1.490 1.490 1.490 0.000 -0.000 -0.000 3/22638 200.0 1.410 1.410 1.410 0.000 -0.000 -0.000 3/22638 210.0 1.339 1.339 1.339 0.000 -0.000 -0.000 3/22638 220.0 1.274 1.274 1.274 0.000 -0.000 -0.000 3/22638 230.0 1.216 1.216 1.216 0.000 -0.000 -0.000 3/22638 240.0 1.163 1.163 1.163 0.000 -0.000 -0.000 3/22638 250.0 1.114 1.114 1.114 0.000 -0.000 -0.000 3/22638 260.0 1.070 1.070 1.070 0.000 -0.000 -0.000 3/22638 270.0 1.029 1.029 1.029 0.000 -0.000 -0.000 3/22638 280.0 0.991 0.991 0.991 0.000 -0.000 -0.000 3/22638 290.0 0.956 0.956 0.956 0.000 -0.000 -0.000 3/22638 300.0 0.924 0.924 0.924 0.000 -0.000 -0.000 3/22638 310.0 0.893 0.893 0.893 0.000 -0.000 -0.000 3/22638 320.0 0.865 0.865 0.865 0.000 -0.000 -0.000 3/22638 330.0 0.838 0.838 0.838 0.000 -0.000 -0.000 3/22638 340.0 0.813 0.813 0.813 0.000 -0.000 -0.000 3/22638 350.0 0.790 0.790 0.790 0.000 -0.000 -0.000 3/22638 360.0 0.767 0.767 0.767 0.000 -0.000 -0.000 3/22638 370.0 0.747 0.747 0.747 0.000 -0.000 -0.000 3/22638 380.0 0.727 0.727 0.727 0.000 -0.000 -0.000 3/22638 390.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/22638 400.0 0.690 0.690 0.690 0.000 -0.000 -0.000 3/22638 410.0 0.673 0.673 0.673 0.000 -0.000 -0.000 3/22638 420.0 0.657 0.657 0.657 0.000 -0.000 -0.000 3/22638 430.0 0.642 0.642 0.642 0.000 -0.000 -0.000 3/22638 440.0 0.627 0.627 0.627 0.000 -0.000 -0.000 3/22638 450.0 0.613 0.613 0.613 0.000 -0.000 -0.000 3/22638 460.0 0.600 0.600 0.600 0.000 -0.000 -0.000 3/22638 470.0 0.587 0.587 0.587 0.000 -0.000 -0.000 3/22638 480.0 0.575 0.575 0.575 0.000 -0.000 -0.000 3/22638 490.0 0.563 0.563 0.563 0.000 -0.000 -0.000 3/22638 500.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/22638 510.0 0.541 0.541 0.541 0.000 -0.000 -0.000 3/22638 520.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/22638 530.0 0.521 0.521 0.521 0.000 -0.000 -0.000 3/22638 540.0 0.511 0.511 0.511 0.000 -0.000 -0.000 3/22638 550.0 0.502 0.502 0.502 0.000 -0.000 -0.000 3/22638 560.0 0.493 0.493 0.493 0.000 -0.000 -0.000 3/22638 570.0 0.484 0.484 0.484 0.000 -0.000 -0.000 3/22638 580.0 0.476 0.476 0.476 0.000 -0.000 -0.000 3/22638 590.0 0.468 0.468 0.468 0.000 -0.000 -0.000 3/22638 600.0 0.460 0.460 0.460 0.000 -0.000 -0.000 3/22638 610.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/22638 620.0 0.445 0.445 0.445 0.000 -0.000 -0.000 3/22638 630.0 0.438 0.438 0.438 0.000 -0.000 -0.000 3/22638 640.0 0.431 0.431 0.431 0.000 -0.000 -0.000 3/22638 650.0 0.425 0.425 0.425 0.000 -0.000 -0.000 3/22638 660.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/22638 670.0 0.412 0.412 0.412 0.000 -0.000 -0.000 3/22638 680.0 0.406 0.406 0.406 0.000 -0.000 -0.000 3/22638 690.0 0.400 0.400 0.400 0.000 -0.000 -0.000 3/22638 700.0 0.394 0.394 0.394 0.000 -0.000 -0.000 3/22638 710.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/22638 720.0 0.384 0.384 0.384 0.000 -0.000 -0.000 3/22638 730.0 0.378 0.378 0.378 0.000 -0.000 -0.000 3/22638 740.0 0.373 0.373 0.373 0.000 -0.000 -0.000 3/22638 750.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/22638 760.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/22638 770.0 0.359 0.359 0.359 0.000 -0.000 -0.000 3/22638 780.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/22638 790.0 0.350 0.350 0.350 0.000 -0.000 -0.000 3/22638 800.0 0.345 0.345 0.345 0.000 -0.000 -0.000 3/22638 810.0 0.341 0.341 0.341 0.000 -0.000 -0.000 3/22638 820.0 0.337 0.337 0.337 0.000 -0.000 -0.000 3/22638 830.0 0.333 0.333 0.333 0.000 -0.000 -0.000 3/22638 840.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/22638 850.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/22638 860.0 0.321 0.321 0.321 0.000 -0.000 -0.000 3/22638 870.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/22638 880.0 0.314 0.314 0.314 0.000 -0.000 -0.000 3/22638 890.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/22638 900.0 0.307 0.307 0.307 0.000 -0.000 -0.000 3/22638 910.0 0.304 0.304 0.304 0.000 -0.000 -0.000 3/22638 920.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/22638 930.0 0.297 0.297 0.297 0.000 -0.000 -0.000 3/22638 940.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/22638 950.0 0.291 0.291 0.291 0.000 -0.000 -0.000 3/22638 960.0 0.288 0.288 0.288 0.000 -0.000 -0.000 3/22638 970.0 0.285 0.285 0.285 0.000 -0.000 -0.000 3/22638 980.0 0.282 0.282 0.282 0.000 -0.000 -0.000 3/22638 990.0 0.279 0.279 0.279 0.000 -0.000 -0.000 3/22638 1000.0 0.277 0.277 0.277 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:31:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|