----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:47:04]------------------------- 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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.591192090000000 3.591192090000000 5.496578130000000 b 3.591192090000000 -3.591192090000000 5.496578130000000 c 3.591192090000000 3.591192090000000 -5.496578130000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 2 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 *3 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 *4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *5 Cl 0.28462044889726 0.28462044889726 0.00000000000000 35.453 *6 Cl 0.77057799188653 0.22942200811347 0.00000000000000 35.453 7 Cl 0.22942200811347 0.77057799188653 0.00000000000000 35.453 8 Cl 0.77057799188653 0.77057799188653 0.54115598377306 35.453 9 Cl 0.71537955110274 0.71537955110274 0.00000000000000 35.453 10 Cl 0.22942200811347 0.22942200811347 0.45884401622694 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.182384180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.182384180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.993156259999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 2 3 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 4 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 2 *5 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 3 6 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 3 *7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 4 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 4 *9 Cl 0.00000000000000 0.00000000000000 0.28462044889726 35.453 > 5 *10 Cl 0.22942200811347 0.77057799188653 0.00000000000000 35.453 > 6 11 Cl 0.77057799188653 0.22942200811347 0.00000000000000 35.453 > 7 12 Cl 0.77057799188653 0.77057799188653 0.00000000000000 35.453 > 8 13 Cl 0.50000000000000 0.50000000000000 0.21537955110274 35.453 > 9 14 Cl 0.22942200811347 0.22942200811347 0.00000000000000 35.453 > 10 15 Cl 0.50000000000000 0.50000000000000 0.78462044889726 35.453 > 5 16 Cl 0.72942200811347 0.27057799188653 0.50000000000000 35.453 > 6 17 Cl 0.27057799188653 0.72942200811347 0.50000000000000 35.453 > 7 18 Cl 0.27057799188653 0.27057799188653 0.50000000000000 35.453 > 8 19 Cl 0.00000000000000 0.00000000000000 0.71537955110274 35.453 > 9 20 Cl 0.72942200811347 0.72942200811347 0.50000000000000 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.364768359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.364768359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.993156259999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 5 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 2 6 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 2 7 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 2 8 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 2 9 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 2 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 2 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 2 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *17 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 3 18 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 3 19 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 3 20 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 3 21 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 3 22 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 3 23 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 3 24 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 3 *25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 4 26 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 4 27 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 4 28 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 4 29 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 4 30 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 4 31 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 4 32 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 4 *33 Cl 0.00000000000000 0.00000000000000 0.28462044889726 35.453 > 5 34 Cl 0.50000000000000 0.00000000000000 0.28462044889726 35.453 > 5 35 Cl 0.00000000000000 0.50000000000000 0.28462044889726 35.453 > 5 36 Cl 0.50000000000000 0.50000000000000 0.28462044889726 35.453 > 5 *37 Cl 0.11471100405673 0.38528899594327 0.00000000000000 35.453 > 6 38 Cl 0.61471100405673 0.38528899594327 0.00000000000000 35.453 > 6 39 Cl 0.11471100405673 0.88528899594327 0.00000000000000 35.453 > 6 40 Cl 0.61471100405673 0.88528899594327 0.00000000000000 35.453 > 6 41 Cl 0.38528899594327 0.11471100405673 0.00000000000000 35.453 > 7 42 Cl 0.88528899594327 0.11471100405673 0.00000000000000 35.453 > 7 43 Cl 0.38528899594327 0.61471100405673 0.00000000000000 35.453 > 7 44 Cl 0.88528899594327 0.61471100405673 0.00000000000000 35.453 > 7 45 Cl 0.38528899594327 0.38528899594327 0.00000000000000 35.453 > 8 46 Cl 0.88528899594327 0.38528899594327 0.00000000000000 35.453 > 8 47 Cl 0.38528899594327 0.88528899594327 0.00000000000000 35.453 > 8 48 Cl 0.88528899594327 0.88528899594327 0.00000000000000 35.453 > 8 49 Cl 0.25000000000000 0.25000000000000 0.21537955110274 35.453 > 9 50 Cl 0.75000000000000 0.25000000000000 0.21537955110274 35.453 > 9 51 Cl 0.25000000000000 0.75000000000000 0.21537955110274 35.453 > 9 52 Cl 0.75000000000000 0.75000000000000 0.21537955110274 35.453 > 9 53 Cl 0.11471100405673 0.11471100405673 0.00000000000000 35.453 > 10 54 Cl 0.61471100405673 0.11471100405673 0.00000000000000 35.453 > 10 55 Cl 0.11471100405673 0.61471100405673 0.00000000000000 35.453 > 10 56 Cl 0.61471100405673 0.61471100405673 0.00000000000000 35.453 > 10 57 Cl 0.25000000000000 0.25000000000000 0.78462044889726 35.453 > 5 58 Cl 0.75000000000000 0.25000000000000 0.78462044889726 35.453 > 5 59 Cl 0.25000000000000 0.75000000000000 0.78462044889726 35.453 > 5 60 Cl 0.75000000000000 0.75000000000000 0.78462044889726 35.453 > 5 61 Cl 0.36471100405673 0.13528899594327 0.50000000000000 35.453 > 6 62 Cl 0.86471100405673 0.13528899594327 0.50000000000000 35.453 > 6 63 Cl 0.36471100405673 0.63528899594327 0.50000000000000 35.453 > 6 64 Cl 0.86471100405673 0.63528899594327 0.50000000000000 35.453 > 6 65 Cl 0.13528899594327 0.36471100405673 0.50000000000000 35.453 > 7 66 Cl 0.63528899594327 0.36471100405673 0.50000000000000 35.453 > 7 67 Cl 0.13528899594327 0.86471100405673 0.50000000000000 35.453 > 7 68 Cl 0.63528899594327 0.86471100405673 0.50000000000000 35.453 > 7 69 Cl 0.13528899594327 0.13528899594327 0.50000000000000 35.453 > 8 70 Cl 0.63528899594327 0.13528899594327 0.50000000000000 35.453 > 8 71 Cl 0.13528899594327 0.63528899594327 0.50000000000000 35.453 > 8 72 Cl 0.63528899594327 0.63528899594327 0.50000000000000 35.453 > 8 73 Cl 0.00000000000000 0.00000000000000 0.71537955110274 35.453 > 9 74 Cl 0.50000000000000 0.00000000000000 0.71537955110274 35.453 > 9 75 Cl 0.00000000000000 0.50000000000000 0.71537955110274 35.453 > 9 76 Cl 0.50000000000000 0.50000000000000 0.71537955110274 35.453 > 9 77 Cl 0.36471100405673 0.36471100405673 0.50000000000000 35.453 > 10 78 Cl 0.86471100405673 0.36471100405673 0.50000000000000 35.453 > 10 79 Cl 0.36471100405673 0.86471100405673 0.50000000000000 35.453 > 10 80 Cl 0.86471100405673 0.86471100405673 0.50000000000000 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6513094 0.0000000 0.0000000 0.0000000 13.6513094 0.0000000 0.0000000 0.0000000 3.8641255 -------------------------- Born effective charges -------------------------- 1 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 2 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 3 Ag -0.6282419 0.0000000 0.0000000 0.0000000 -0.6282419 0.0000000 0.0000000 0.0000000 1.5372779 4 Au 2.6679468 0.0000000 0.0000000 0.0000000 2.6679468 0.0000000 0.0000000 0.0000000 0.8160801 5 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 6 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 7 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 8 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 9 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 10 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4476/4476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 61 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (56, 56), data: True |-- (61, 60), data: True |-- (83, 78), data: True |-- (119, 114), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.125 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.130 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 4476/4476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 61 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (56, 56), data: True |-- (61, 60), data: True |-- (83, 78), data: True |-- (119, 114), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:47:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:47:07]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.591192090000000 3.591192090000000 5.496578130000000 b 3.591192090000000 -3.591192090000000 5.496578130000000 c 3.591192090000000 3.591192090000000 -5.496578130000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 2 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 3 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 5 Cl 0.28462044889726 0.28462044889726 0.00000000000000 35.453 6 Cl 0.77057799188653 0.22942200811347 0.00000000000000 35.453 7 Cl 0.22942200811347 0.77057799188653 0.00000000000000 35.453 8 Cl 0.77057799188653 0.77057799188653 0.54115598377306 35.453 9 Cl 0.71537955110274 0.71537955110274 0.00000000000000 35.453 10 Cl 0.22942200811347 0.22942200811347 0.45884401622694 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.364768359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.364768359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.993156259999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 5 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 5 7 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 5 8 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 5 9 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 5 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 5 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 5 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 5 17 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 17 18 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 17 19 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 17 20 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 17 21 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 17 22 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 17 23 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 17 24 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 17 25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 25 26 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 25 27 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 25 28 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 25 29 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 25 30 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 25 31 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 25 32 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 25 33 Cl 0.00000000000000 0.00000000000000 0.28462044889726 35.453 > 33 34 Cl 0.50000000000000 0.00000000000000 0.28462044889726 35.453 > 33 35 Cl 0.00000000000000 0.50000000000000 0.28462044889726 35.453 > 33 36 Cl 0.50000000000000 0.50000000000000 0.28462044889726 35.453 > 33 37 Cl 0.11471100405673 0.38528899594327 0.00000000000000 35.453 > 37 38 Cl 0.61471100405673 0.38528899594327 0.00000000000000 35.453 > 37 39 Cl 0.11471100405673 0.88528899594327 0.00000000000000 35.453 > 37 40 Cl 0.61471100405673 0.88528899594327 0.00000000000000 35.453 > 37 41 Cl 0.38528899594327 0.11471100405673 0.00000000000000 35.453 > 41 42 Cl 0.88528899594327 0.11471100405673 0.00000000000000 35.453 > 41 43 Cl 0.38528899594327 0.61471100405673 0.00000000000000 35.453 > 41 44 Cl 0.88528899594327 0.61471100405673 0.00000000000000 35.453 > 41 45 Cl 0.38528899594327 0.38528899594327 0.00000000000000 35.453 > 45 46 Cl 0.88528899594327 0.38528899594327 0.00000000000000 35.453 > 45 47 Cl 0.38528899594327 0.88528899594327 0.00000000000000 35.453 > 45 48 Cl 0.88528899594327 0.88528899594327 0.00000000000000 35.453 > 45 49 Cl 0.25000000000000 0.25000000000000 0.21537955110274 35.453 > 49 50 Cl 0.75000000000000 0.25000000000000 0.21537955110274 35.453 > 49 51 Cl 0.25000000000000 0.75000000000000 0.21537955110274 35.453 > 49 52 Cl 0.75000000000000 0.75000000000000 0.21537955110274 35.453 > 49 53 Cl 0.11471100405673 0.11471100405673 0.00000000000000 35.453 > 53 54 Cl 0.61471100405673 0.11471100405673 0.00000000000000 35.453 > 53 55 Cl 0.11471100405673 0.61471100405673 0.00000000000000 35.453 > 53 56 Cl 0.61471100405673 0.61471100405673 0.00000000000000 35.453 > 53 57 Cl 0.25000000000000 0.25000000000000 0.78462044889726 35.453 > 33 58 Cl 0.75000000000000 0.25000000000000 0.78462044889726 35.453 > 33 59 Cl 0.25000000000000 0.75000000000000 0.78462044889726 35.453 > 33 60 Cl 0.75000000000000 0.75000000000000 0.78462044889726 35.453 > 33 61 Cl 0.36471100405673 0.13528899594327 0.50000000000000 35.453 > 37 62 Cl 0.86471100405673 0.13528899594327 0.50000000000000 35.453 > 37 63 Cl 0.36471100405673 0.63528899594327 0.50000000000000 35.453 > 37 64 Cl 0.86471100405673 0.63528899594327 0.50000000000000 35.453 > 37 65 Cl 0.13528899594327 0.36471100405673 0.50000000000000 35.453 > 41 66 Cl 0.63528899594327 0.36471100405673 0.50000000000000 35.453 > 41 67 Cl 0.13528899594327 0.86471100405673 0.50000000000000 35.453 > 41 68 Cl 0.63528899594327 0.86471100405673 0.50000000000000 35.453 > 41 69 Cl 0.13528899594327 0.13528899594327 0.50000000000000 35.453 > 45 70 Cl 0.63528899594327 0.13528899594327 0.50000000000000 35.453 > 45 71 Cl 0.13528899594327 0.63528899594327 0.50000000000000 35.453 > 45 72 Cl 0.63528899594327 0.63528899594327 0.50000000000000 35.453 > 45 73 Cl 0.00000000000000 0.00000000000000 0.71537955110274 35.453 > 49 74 Cl 0.50000000000000 0.00000000000000 0.71537955110274 35.453 > 49 75 Cl 0.00000000000000 0.50000000000000 0.71537955110274 35.453 > 49 76 Cl 0.50000000000000 0.50000000000000 0.71537955110274 35.453 > 49 77 Cl 0.36471100405673 0.36471100405673 0.50000000000000 35.453 > 53 78 Cl 0.86471100405673 0.36471100405673 0.50000000000000 35.453 > 53 79 Cl 0.36471100405673 0.86471100405673 0.50000000000000 35.453 > 53 80 Cl 0.86471100405673 0.86471100405673 0.50000000000000 35.453 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.6513094 0.0000000 0.0000000 0.0000000 13.6513094 0.0000000 0.0000000 0.0000000 3.8641255 -------------------------- Born effective charges -------------------------- 1 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 2 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 3 Ag -0.6282419 0.0000000 0.0000000 0.0000000 -0.6282419 0.0000000 0.0000000 0.0000000 1.5372779 4 Au 2.6679468 0.0000000 0.0000000 0.0000000 2.6679468 0.0000000 0.0000000 0.0000000 0.8160801 5 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 6 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 7 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 8 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 9 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 10 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] Computing fc3[ 37, 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: -0.00000010 (xxx) -0.00000010 (xxx) -0.00000010 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 17:47:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:47:12]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.591192090000000 3.591192090000000 5.496578130000000 b 3.591192090000000 -3.591192090000000 5.496578130000000 c 3.591192090000000 3.591192090000000 -5.496578130000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 2 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 3 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 4 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 5 Cl 0.28462044889726 0.28462044889726 0.00000000000000 35.453 6 Cl 0.77057799188653 0.22942200811347 0.00000000000000 35.453 7 Cl 0.22942200811347 0.77057799188653 0.00000000000000 35.453 8 Cl 0.77057799188653 0.77057799188653 0.54115598377306 35.453 9 Cl 0.71537955110274 0.71537955110274 0.00000000000000 35.453 10 Cl 0.22942200811347 0.22942200811347 0.45884401622694 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.364768359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.364768359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.993156259999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 5 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 5 7 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 5 8 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 5 9 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 5 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 5 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 5 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 5 17 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 17 18 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 17 19 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 17 20 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 17 21 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 17 22 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 17 23 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 17 24 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 17 25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 25 26 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 25 27 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 25 28 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 25 29 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 25 30 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 25 31 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 25 32 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 25 33 Cl 0.00000000000000 0.00000000000000 0.28462044889726 35.453 > 33 34 Cl 0.50000000000000 0.00000000000000 0.28462044889726 35.453 > 33 35 Cl 0.00000000000000 0.50000000000000 0.28462044889726 35.453 > 33 36 Cl 0.50000000000000 0.50000000000000 0.28462044889726 35.453 > 33 37 Cl 0.11471100405673 0.38528899594327 0.00000000000000 35.453 > 37 38 Cl 0.61471100405673 0.38528899594327 0.00000000000000 35.453 > 37 39 Cl 0.11471100405673 0.88528899594327 0.00000000000000 35.453 > 37 40 Cl 0.61471100405673 0.88528899594327 0.00000000000000 35.453 > 37 41 Cl 0.38528899594327 0.11471100405673 0.00000000000000 35.453 > 41 42 Cl 0.88528899594327 0.11471100405673 0.00000000000000 35.453 > 41 43 Cl 0.38528899594327 0.61471100405673 0.00000000000000 35.453 > 41 44 Cl 0.88528899594327 0.61471100405673 0.00000000000000 35.453 > 41 45 Cl 0.38528899594327 0.38528899594327 0.00000000000000 35.453 > 45 46 Cl 0.88528899594327 0.38528899594327 0.00000000000000 35.453 > 45 47 Cl 0.38528899594327 0.88528899594327 0.00000000000000 35.453 > 45 48 Cl 0.88528899594327 0.88528899594327 0.00000000000000 35.453 > 45 49 Cl 0.25000000000000 0.25000000000000 0.21537955110274 35.453 > 49 50 Cl 0.75000000000000 0.25000000000000 0.21537955110274 35.453 > 49 51 Cl 0.25000000000000 0.75000000000000 0.21537955110274 35.453 > 49 52 Cl 0.75000000000000 0.75000000000000 0.21537955110274 35.453 > 49 53 Cl 0.11471100405673 0.11471100405673 0.00000000000000 35.453 > 53 54 Cl 0.61471100405673 0.11471100405673 0.00000000000000 35.453 > 53 55 Cl 0.11471100405673 0.61471100405673 0.00000000000000 35.453 > 53 56 Cl 0.61471100405673 0.61471100405673 0.00000000000000 35.453 > 53 57 Cl 0.25000000000000 0.25000000000000 0.78462044889726 35.453 > 33 58 Cl 0.75000000000000 0.25000000000000 0.78462044889726 35.453 > 33 59 Cl 0.25000000000000 0.75000000000000 0.78462044889726 35.453 > 33 60 Cl 0.75000000000000 0.75000000000000 0.78462044889726 35.453 > 33 61 Cl 0.36471100405673 0.13528899594327 0.50000000000000 35.453 > 37 62 Cl 0.86471100405673 0.13528899594327 0.50000000000000 35.453 > 37 63 Cl 0.36471100405673 0.63528899594327 0.50000000000000 35.453 > 37 64 Cl 0.86471100405673 0.63528899594327 0.50000000000000 35.453 > 37 65 Cl 0.13528899594327 0.36471100405673 0.50000000000000 35.453 > 41 66 Cl 0.63528899594327 0.36471100405673 0.50000000000000 35.453 > 41 67 Cl 0.13528899594327 0.86471100405673 0.50000000000000 35.453 > 41 68 Cl 0.63528899594327 0.86471100405673 0.50000000000000 35.453 > 41 69 Cl 0.13528899594327 0.13528899594327 0.50000000000000 35.453 > 45 70 Cl 0.63528899594327 0.13528899594327 0.50000000000000 35.453 > 45 71 Cl 0.13528899594327 0.63528899594327 0.50000000000000 35.453 > 45 72 Cl 0.63528899594327 0.63528899594327 0.50000000000000 35.453 > 45 73 Cl 0.00000000000000 0.00000000000000 0.71537955110274 35.453 > 49 74 Cl 0.50000000000000 0.00000000000000 0.71537955110274 35.453 > 49 75 Cl 0.00000000000000 0.50000000000000 0.71537955110274 35.453 > 49 76 Cl 0.50000000000000 0.50000000000000 0.71537955110274 35.453 > 49 77 Cl 0.36471100405673 0.36471100405673 0.50000000000000 35.453 > 53 78 Cl 0.86471100405673 0.36471100405673 0.50000000000000 35.453 > 53 79 Cl 0.36471100405673 0.86471100405673 0.50000000000000 35.453 > 53 80 Cl 0.86471100405673 0.86471100405673 0.50000000000000 35.453 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.6513094 0.0000000 0.0000000 0.0000000 13.6513094 0.0000000 0.0000000 0.0000000 3.8641255 -------------------------- Born effective charges -------------------------- 1 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 2 Cs 1.3994147 0.0000000 0.0000000 0.0000000 1.3994147 0.0000000 0.0000000 0.0000000 1.3536626 3 Ag -0.6282419 0.0000000 0.0000000 0.0000000 -0.6282419 0.0000000 0.0000000 0.0000000 1.5372779 4 Au 2.6679468 0.0000000 0.0000000 0.0000000 2.6679468 0.0000000 0.0000000 0.0000000 0.8160801 5 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 6 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 7 Cl -0.4705631 0.4869031 0.0000000 0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 8 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 9 Cl -1.4781409 0.0000000 0.0000000 0.0000000 -1.4781409 0.0000000 0.0000000 0.0000000 -1.5165360 10 Cl -0.4705631 -0.4869031 0.0000000 -0.4869031 -0.4705631 0.0000000 0.0000000 0.0000000 -0.5069028 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (xxx) -0.00000010 (xxx) -0.00000010 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 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 1.132 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 8.968 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.703 ( 0.000 0.000 0.000) 0.000 9.703 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 7.832 7.832 0.000) 11.076 0.331 ( 7.949 7.949 0.000) 11.241 0.834 ( 18.047 18.047 0.000) 25.523 1.149 ( -0.668 -0.668 -0.000) 0.945 1.180 ( -2.575 -2.575 -0.000) 3.641 1.182 ( -3.309 -3.309 -0.000) 4.680 1.223 ( -0.523 -0.523 -0.000) 0.739 1.276 ( 1.134 1.134 0.000) 1.604 1.377 ( 1.861 1.861 0.000) 2.632 1.461 ( 0.381 0.381 0.000) 0.539 1.472 ( 5.420 5.420 0.000) 7.665 1.518 ( 3.214 3.214 0.000) 4.545 1.914 ( -3.404 -3.404 -0.000) 4.815 1.997 ( 2.514 2.514 0.000) 3.556 2.024 ( -1.387 -1.387 -0.000) 1.962 2.595 ( -2.193 -2.193 -0.000) 3.101 2.797 ( 0.480 0.480 0.000) 0.679 2.815 ( 2.239 2.239 0.000) 3.167 2.875 ( 0.443 0.443 0.000) 0.627 3.123 ( 0.255 0.255 0.000) 0.361 3.569 ( 1.165 1.165 0.000) 1.647 4.194 ( -1.833 -1.833 -0.000) 2.593 4.400 ( -1.349 -1.349 -0.000) 1.907 4.456 ( 0.711 0.711 0.000) 1.005 6.891 ( -1.536 -1.536 -0.000) 2.172 7.463 ( 4.301 4.301 0.000) 6.083 8.959 ( -8.579 -8.579 -0.000) 12.133 8.972 ( 0.188 0.188 0.000) 0.266 9.664 ( -1.455 -1.455 -0.000) 2.058 9.762 ( -0.215 -0.215 -0.000) 0.304 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 5.699 5.699 0.000) 8.060 0.613 ( 6.977 6.977 0.000) 9.867 1.046 ( -1.465 -1.465 -0.000) 2.072 1.070 ( -1.848 -1.848 -0.000) 2.613 1.176 ( -0.280 -0.280 -0.000) 0.395 1.192 ( -0.956 -0.956 -0.000) 1.352 1.335 ( 1.673 1.673 0.000) 2.366 1.381 ( 8.345 8.345 0.000) 11.802 1.479 ( 0.464 0.464 0.000) 0.657 1.497 ( 3.979 3.979 0.000) 5.628 1.500 ( -6.678 -6.678 -0.000) 9.444 1.676 ( 4.032 4.032 0.000) 5.702 1.888 ( 4.551 4.551 0.000) 6.436 2.003 ( 0.930 0.930 0.000) 1.316 2.089 ( 1.984 1.984 0.000) 2.806 2.525 ( -1.223 -1.223 -0.000) 1.730 2.788 ( -0.987 -0.987 -0.000) 1.396 2.890 ( 0.129 0.129 0.000) 0.182 2.932 ( 3.253 3.253 0.000) 4.600 3.150 ( 1.065 1.065 0.000) 1.506 3.580 ( -0.810 -0.810 -0.000) 1.145 4.134 ( -0.914 -0.914 -0.000) 1.293 4.366 ( -0.100 -0.100 -0.000) 0.141 4.444 ( -1.425 -1.425 -0.000) 2.015 6.844 ( 0.009 0.009 0.000) 0.012 7.751 ( 9.139 9.139 0.000) 12.925 8.694 ( -3.581 -3.581 -0.000) 5.064 8.982 ( 0.301 0.301 0.000) 0.425 9.633 ( 0.188 0.188 0.000) 0.266 9.725 ( -1.163 -1.163 -0.000) 1.644 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 2.043 2.043 0.000) 2.890 0.849 ( 4.491 4.491 0.000) 6.351 1.007 ( -1.819 -1.819 -0.000) 2.573 1.030 ( 0.054 0.054 0.000) 0.077 1.037 ( -9.771 -9.771 -0.000) 13.818 1.151 ( -0.589 -0.589 -0.000) 0.834 1.158 ( -0.561 -0.561 -0.000) 0.793 1.387 ( 0.712 0.712 0.000) 1.008 1.494 ( 0.230 0.230 0.000) 0.326 1.641 ( 2.419 2.419 0.000) 3.421 1.675 ( 3.729 3.729 0.000) 5.273 1.815 ( 2.633 2.633 0.000) 3.723 2.041 ( 1.944 1.944 0.000) 2.749 2.060 ( 0.855 0.855 0.000) 1.209 2.148 ( 0.838 0.838 0.000) 1.185 2.516 ( 0.822 0.822 0.000) 1.162 2.721 ( -1.972 -1.972 -0.000) 2.789 2.886 ( -0.188 -0.188 -0.000) 0.265 3.037 ( 1.594 1.594 0.000) 2.254 3.190 ( 0.677 0.677 0.000) 0.958 3.531 ( -1.048 -1.048 -0.000) 1.483 4.130 ( 0.458 0.458 0.000) 0.648 4.365 ( -1.823 -1.823 -0.000) 2.578 4.379 ( 0.387 0.387 0.000) 0.548 6.890 ( 1.381 1.381 0.000) 1.953 8.064 ( 4.944 4.944 0.000) 6.992 8.654 ( 0.397 0.397 0.000) 0.561 8.992 ( 0.150 0.150 0.000) 0.212 9.664 ( 0.807 0.807 0.000) 1.141 9.695 ( -0.303 -0.303 -0.000) 0.429 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.000 4.832 7.688) 9.080 0.941 ( -0.000 6.348 2.026) 6.663 1.078 ( 0.000 -3.524 -1.383) 3.786 1.079 ( 0.000 -2.542 -3.195) 4.083 1.227 ( -0.000 0.507 1.618) 1.696 1.246 ( -0.000 0.979 2.539) 2.721 1.311 ( -0.000 -0.049 0.868) 0.869 1.421 ( -0.000 4.787 7.676) 9.046 1.424 ( 0.000 1.478 -1.826) 2.349 1.561 ( -0.000 0.095 1.652) 1.654 1.634 ( -0.000 5.718 0.572) 5.746 1.656 ( 0.000 -1.071 -3.514) 3.673 1.809 ( 0.000 1.514 -3.751) 4.045 1.842 ( 0.000 -1.813 0.761) 1.967 1.966 ( 0.000 -1.863 -0.602) 1.957 2.467 ( 0.000 -1.292 -1.284) 1.821 2.700 ( 0.000 -0.366 -1.579) 1.620 2.874 ( -0.000 1.264 -0.114) 1.269 2.939 ( -0.000 0.109 0.572) 0.582 3.115 ( -0.000 0.303 0.184) 0.354 3.618 ( -0.000 0.542 -0.381) 0.663 4.125 ( 0.000 -1.161 0.310) 1.202 4.414 ( 0.000 -0.164 0.025) 0.166 4.451 ( -0.000 -0.042 0.184) 0.189 6.951 ( -0.000 -0.495 1.507) 1.586 7.513 ( -0.000 1.280 0.184) 1.293 8.552 ( 0.000 -4.882 -1.031) 4.989 9.011 ( 0.000 -0.658 0.656) 0.929 9.478 ( 0.000 -2.472 0.010) 2.472 9.807 ( 0.000 -0.084 -0.203) 0.220 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.904 0.641 1.729) 2.054 0.996 ( 0.861 -4.511 -3.045) 5.511 1.018 ( -1.672 -2.661 -0.337) 3.161 1.071 ( 0.546 2.881 0.595) 2.992 1.181 ( -5.546 -1.972 -0.581) 5.914 1.247 ( -2.650 0.470 4.594) 5.324 1.283 ( 0.120 1.701 0.204) 1.717 1.384 ( 0.396 -0.059 2.331) 2.365 1.500 ( 2.742 -0.542 4.262) 5.097 1.550 ( -1.752 0.680 -0.637) 1.984 1.656 ( 1.406 0.241 -1.632) 2.168 1.679 ( 2.184 0.837 -4.603) 5.164 1.837 ( 1.247 -0.696 -4.127) 4.367 1.915 ( 5.067 -3.501 -1.022) 6.243 1.992 ( 3.222 2.351 0.714) 4.052 2.484 ( 2.647 0.662 0.270) 2.742 2.671 ( -1.441 -0.940 -0.992) 1.986 2.852 ( -2.164 -0.763 -0.357) 2.322 2.989 ( 4.118 -0.221 1.011) 4.246 3.114 ( 1.060 -1.757 1.115) 2.335 3.603 ( -1.612 0.021 -0.612) 1.725 4.130 ( 0.021 1.541 -0.205) 1.554 4.399 ( -1.419 -0.967 0.143) 1.723 4.447 ( -0.795 1.431 -0.302) 1.665 6.949 ( -1.550 2.430 -0.708) 2.968 7.640 ( 10.921 -2.012 0.012) 11.105 8.550 ( 0.485 3.201 -0.494) 3.275 9.017 ( 0.354 0.731 0.449) 0.928 9.520 ( 3.867 2.256 -0.031) 4.477 9.783 ( -1.994 -0.536 0.119) 2.068 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 2.037 -2.037 -4.520) 5.360 0.975 ( 2.448 -2.448 -4.120) 5.381 1.033 ( -0.639 0.639 1.516) 1.765 1.083 ( -0.844 0.844 0.747) 1.408 1.149 ( -1.026 1.026 1.320) 1.961 1.236 ( -1.284 1.284 5.420) 5.716 1.325 ( -0.370 0.370 0.160) 0.548 1.422 ( -4.437 4.437 4.223) 7.563 1.501 ( 3.929 -3.929 -0.219) 5.560 1.544 ( 1.627 -1.627 1.705) 2.864 1.677 ( 1.406 -1.406 -3.729) 4.226 1.735 ( 0.741 -0.741 -5.059) 5.166 1.825 ( 1.410 -1.410 -4.634) 5.045 1.919 ( 5.374 -5.374 -1.311) 7.712 2.059 ( 0.987 -0.987 0.780) 1.600 2.588 ( 0.664 -0.664 -3.232) 3.366 2.593 ( 0.401 -0.401 4.310) 4.348 2.808 ( -0.651 0.651 -1.002) 1.361 3.052 ( 2.169 -2.169 3.737) 4.834 3.087 ( 2.652 -2.652 -0.879) 3.852 3.583 ( -1.228 1.228 -0.811) 1.917 4.160 ( -1.387 1.387 -0.602) 2.052 4.354 ( -0.549 0.549 0.339) 0.847 4.460 ( -1.369 1.369 -0.466) 1.991 6.967 ( -2.263 2.263 -2.108) 3.832 7.748 ( 8.771 -8.771 0.230) 12.406 8.605 ( -2.867 2.867 -0.359) 4.070 9.034 ( -0.531 0.531 0.663) 1.002 9.641 ( 0.326 -0.326 -0.210) 0.507 9.713 ( -0.881 0.881 0.258) 1.273 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -12.510 -3.905 5.017) 14.033 0.815 ( -4.496 2.009 8.630) 9.936 1.086 ( 0.449 -2.815 -1.404) 3.178 1.131 ( 1.641 -1.369 -1.261) 2.481 1.181 ( 1.433 -0.070 -0.552) 1.537 1.229 ( -3.972 3.258 2.374) 5.659 1.302 ( -0.691 0.192 3.442) 3.516 1.382 ( -3.235 4.904 5.532) 8.069 1.412 ( -1.954 3.377 1.574) 4.207 1.535 ( -0.991 -1.026 0.416) 1.486 1.603 ( -0.868 2.690 4.457) 5.277 1.667 ( -2.430 1.735 -0.067) 2.986 1.789 ( -0.969 0.680 -6.518) 6.624 1.866 ( 1.647 -1.844 0.693) 2.568 2.030 ( -0.214 2.566 -0.338) 2.597 2.530 ( 2.669 1.533 -0.625) 3.141 2.684 ( -0.713 -0.871 -3.736) 3.902 2.819 ( -1.894 -1.140 0.018) 2.211 2.985 ( -0.431 4.093 1.150) 4.273 3.091 ( -2.690 0.361 -1.814) 3.264 3.595 ( -0.017 -0.946 0.285) 0.989 4.166 ( 2.686 -0.554 0.743) 2.842 4.388 ( -0.106 -2.081 -0.046) 2.084 4.464 ( 0.712 0.242 0.392) 0.848 6.955 ( 2.507 -2.418 3.888) 5.219 7.568 ( -4.596 8.276 0.285) 9.471 8.681 ( 7.766 -2.685 -2.012) 8.460 9.042 ( 2.440 -0.569 1.266) 2.807 9.593 ( 4.613 2.759 0.064) 5.375 9.770 ( -1.253 -2.791 -0.397) 3.085 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 -15.128 -5.262) 16.017 0.439 ( 0.000 -8.814 -12.542) 15.329 0.647 ( 0.000 -19.103 -12.809) 22.999 1.137 ( 0.000 -1.069 1.013) 1.472 1.215 ( -0.000 0.367 0.826) 0.904 1.244 ( -0.000 3.646 -0.088) 3.647 1.260 ( 0.000 -1.945 -0.418) 1.990 1.310 ( -0.000 7.656 -4.512) 8.887 1.359 ( 0.000 -2.059 0.585) 2.141 1.366 ( 0.000 -5.199 -1.479) 5.406 1.497 ( 0.000 -0.092 -3.990) 3.991 1.550 ( 0.000 -0.654 -5.478) 5.517 1.925 ( -0.000 1.302 -0.568) 1.421 1.977 ( -0.000 1.622 6.617) 6.813 1.993 ( 0.000 -0.955 0.200) 0.975 2.611 ( -0.000 3.639 1.314) 3.869 2.748 ( -0.000 -0.208 2.412) 2.421 2.780 ( 0.000 -3.503 1.948) 4.008 2.900 ( 0.000 -0.381 -2.113) 2.147 3.066 ( 0.000 -4.592 4.057) 6.127 3.597 ( 0.000 2.361 -2.948) 3.777 4.220 ( -0.000 2.821 -0.717) 2.910 4.425 ( -0.000 0.229 -0.075) 0.241 4.441 ( 0.000 -0.557 -0.078) 0.563 6.949 ( 0.000 1.489 -4.296) 4.546 7.420 ( 0.000 -1.759 -0.487) 1.825 8.942 ( -0.000 7.256 2.106) 7.556 9.114 ( -0.000 8.509 -4.444) 9.599 9.660 ( -0.000 4.039 -0.010) 4.039 9.774 ( 0.000 -2.775 0.628) 2.845 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 7.732 2.794 -10.233) 13.127 0.635 ( 13.581 -3.621 -4.194) 14.668 1.100 ( -0.765 -3.243 0.333) 3.348 1.152 ( -2.460 -0.402 -1.077) 2.716 1.175 ( 2.122 1.492 -1.824) 3.171 1.184 ( 2.630 2.801 -1.633) 4.175 1.208 ( 5.183 3.402 -1.966) 6.504 1.318 ( 1.539 1.736 -1.722) 2.889 1.415 ( 1.680 2.549 0.467) 3.088 1.514 ( 0.719 0.788 -3.513) 3.671 1.548 ( 2.252 0.866 0.624) 2.492 1.630 ( 4.827 3.860 -2.427) 6.640 1.854 ( -1.634 -1.398 -0.522) 2.213 1.936 ( -0.747 -0.203 6.577) 6.623 2.035 ( 0.677 2.727 0.216) 2.818 2.542 ( -2.464 -0.430 0.626) 2.579 2.757 ( -0.510 1.368 3.607) 3.892 2.828 ( 2.240 -1.354 1.310) 2.927 2.946 ( 0.958 2.856 -3.000) 4.251 3.117 ( 0.763 0.988 0.911) 1.546 3.595 ( 0.891 -0.825 0.140) 1.223 4.154 ( -2.404 -0.525 -0.492) 2.509 4.389 ( 0.189 -1.902 0.006) 1.911 4.458 ( -0.711 0.226 -0.228) 0.780 6.893 ( -0.915 -2.154 -2.608) 3.504 7.563 ( 4.868 8.579 -0.195) 9.866 8.729 ( -8.794 -2.680 2.848) 9.624 9.005 ( -1.177 -0.204 -2.414) 2.694 9.592 ( -4.611 2.685 -0.041) 5.336 9.776 ( 1.074 -2.913 0.264) 3.116 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 9.547 -1.775 -3.170) 10.215 0.826 ( 8.457 0.453 -4.358) 9.525 1.049 ( 1.216 -1.967 -0.173) 2.319 1.094 ( -2.498 -0.120 -4.906) 5.507 1.148 ( -1.026 -1.450 0.925) 2.003 1.161 ( -1.368 -0.642 0.584) 1.620 1.230 ( -10.480 -8.565 1.559) 13.624 1.371 ( -2.067 1.922 -3.097) 4.190 1.540 ( 2.209 2.223 -1.960) 3.697 1.550 ( 3.416 4.724 -0.007) 5.830 1.591 ( 4.242 2.738 -1.505) 5.269 1.748 ( 2.572 2.785 0.595) 3.837 1.972 ( 1.609 2.262 5.386) 6.059 1.985 ( 3.726 4.137 -0.214) 5.572 2.096 ( -0.940 3.437 0.737) 3.639 2.511 ( -0.313 0.727 -0.779) 1.110 2.746 ( -2.525 -0.103 1.611) 2.997 2.829 ( 0.901 -1.246 3.936) 4.226 3.030 ( 0.441 3.476 -3.583) 5.011 3.158 ( 0.155 1.946 0.334) 1.980 3.565 ( -0.024 -2.584 0.604) 2.654 4.123 ( -0.247 0.286 -0.184) 0.421 4.382 ( 1.595 -0.914 0.249) 1.855 4.407 ( -2.097 -1.898 -0.239) 2.839 6.884 ( 1.796 0.438 -1.558) 2.417 7.886 ( 3.622 12.098 -0.090) 12.629 8.608 ( -2.091 1.192 2.257) 3.299 9.003 ( 0.103 0.415 -1.382) 1.446 9.606 ( -1.322 4.398 -0.070) 4.593 9.734 ( 0.807 -2.943 0.067) 3.052 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.143 0.143 2.702) 2.709 0.900 ( 9.861 -9.861 -0.241) 13.948 0.964 ( 0.031 -0.031 -2.708) 2.708 1.047 ( 1.152 -1.152 -0.186) 1.640 1.066 ( -1.459 1.459 -7.515) 7.793 1.131 ( 1.286 -1.286 0.232) 1.833 1.142 ( -0.694 0.694 0.169) 0.996 1.380 ( -2.920 2.920 -3.161) 5.200 1.564 ( 0.945 -0.945 -3.342) 3.599 1.643 ( -2.273 2.273 0.036) 3.214 1.694 ( -0.491 0.491 0.769) 1.036 1.823 ( -0.218 0.218 2.266) 2.287 2.002 ( -0.634 0.634 6.105) 6.170 2.066 ( -0.271 0.271 -0.895) 0.974 2.123 ( -2.513 2.513 0.971) 3.684 2.545 ( -0.222 0.222 -2.217) 2.239 2.688 ( -0.847 0.847 0.809) 1.445 2.824 ( 0.248 -0.248 4.736) 4.749 3.074 ( -1.885 1.885 -3.518) 4.414 3.182 ( -1.263 1.263 0.325) 1.816 3.531 ( 1.663 -1.663 0.756) 2.470 4.136 ( 0.143 -0.143 0.069) 0.213 4.346 ( -0.209 0.209 -0.368) 0.472 4.397 ( 1.553 -1.553 0.380) 2.229 6.923 ( 0.527 -0.527 -0.970) 1.223 8.063 ( -5.379 5.379 -0.343) 7.615 8.617 ( -0.987 0.987 2.489) 2.854 9.011 ( -0.121 0.121 -1.571) 1.580 9.680 ( 0.563 -0.563 -0.160) 0.812 9.681 ( -0.885 0.885 0.194) 1.266 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -0.000 7.194 12.586) 14.497 0.707 ( -0.000 12.842 2.454) 13.074 1.054 ( -0.000 18.598 4.224) 19.071 1.147 ( 0.000 -1.863 -0.214) 1.875 1.167 ( 0.000 -3.658 -0.550) 3.699 1.193 ( -0.000 -1.929 3.849) 4.305 1.201 ( 0.000 -0.951 0.850) 1.276 1.303 ( -0.000 1.042 0.947) 1.408 1.411 ( -0.000 2.965 -1.564) 3.352 1.487 ( -0.000 6.358 0.578) 6.385 1.504 ( -0.000 0.771 3.024) 3.120 1.599 ( -0.000 3.671 3.030) 4.760 1.881 ( 0.000 -2.985 0.711) 3.069 1.940 ( 0.000 -1.600 -6.677) 6.866 2.002 ( 0.000 -0.337 -0.213) 0.398 2.544 ( 0.000 -2.959 -1.694) 3.409 2.747 ( 0.000 -0.219 -2.148) 2.159 2.842 ( -0.000 2.606 -1.060) 2.814 2.911 ( -0.000 0.656 1.690) 1.813 3.106 ( -0.000 0.491 -0.496) 0.698 3.604 ( -0.000 1.537 -0.034) 1.538 4.159 ( 0.000 -2.881 0.507) 2.926 4.419 ( 0.000 -0.322 0.047) 0.325 4.446 ( -0.000 0.052 0.244) 0.250 6.923 ( -0.000 -0.860 2.641) 2.777 7.466 ( -0.000 2.591 0.327) 2.611 8.758 ( 0.000 -11.120 -2.894) 11.491 9.008 ( -0.000 -2.015 2.749) 3.408 9.561 ( 0.000 -5.301 0.013) 5.301 9.809 ( -0.000 0.753 -0.330) 0.822 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 2.554 6.912 8.355) 11.140 0.897 ( -2.049 10.564 1.536) 10.870 1.079 ( -0.178 -2.465 3.603) 4.369 1.108 ( -1.099 -0.179 -1.074) 1.547 1.159 ( -0.969 -1.433 0.307) 1.757 1.192 ( -1.562 1.864 0.310) 2.451 1.301 ( 0.049 -1.215 0.102) 1.220 1.372 ( 0.512 -0.954 2.759) 2.964 1.445 ( 2.533 3.637 -1.601) 4.712 1.532 ( -0.357 0.979 0.637) 1.221 1.580 ( -1.887 2.457 1.991) 3.683 1.696 ( 2.506 2.173 0.940) 3.448 1.886 ( 4.731 4.022 0.297) 6.216 1.938 ( 1.318 0.733 -5.813) 6.006 2.018 ( 3.781 -2.380 -0.475) 4.493 2.500 ( 0.430 -1.632 -0.592) 1.789 2.739 ( 0.316 -1.237 -2.956) 3.220 2.862 ( -1.624 1.005 -1.324) 2.324 2.959 ( 3.222 0.233 2.526) 4.100 3.119 ( 1.704 -0.606 0.564) 1.894 3.611 ( -1.822 0.641 -0.712) 2.058 4.120 ( 0.041 -0.700 0.233) 0.739 4.403 ( -0.956 0.882 -0.072) 1.303 4.437 ( -1.045 -0.857 0.161) 1.361 6.897 ( -1.690 1.454 1.412) 2.639 7.638 ( 11.242 2.154 0.071) 11.447 8.586 ( 0.892 -4.599 -1.661) 4.970 8.996 ( 0.270 0.018 1.107) 1.139 9.518 ( 3.783 -2.159 0.029) 4.356 9.788 ( -2.141 0.082 -0.113) 2.145 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.480 2.367 2.691) 3.616 0.969 ( -4.292 -6.719 -0.529) 7.990 1.038 ( -1.620 2.657 3.397) 4.607 1.049 ( 0.077 -0.064 0.966) 0.971 1.096 ( -2.882 1.649 0.009) 3.321 1.135 ( -0.715 -1.506 0.482) 1.736 1.207 ( -6.668 6.940 0.671) 9.647 1.324 ( 2.299 -2.586 3.498) 4.920 1.563 ( 2.255 -0.160 -0.082) 2.262 1.568 ( 3.205 -0.968 0.099) 3.349 1.664 ( 1.660 2.504 0.856) 3.124 1.793 ( 2.496 1.709 -2.001) 3.627 1.980 ( 1.683 -0.916 -5.782) 6.092 2.038 ( 2.888 0.967 0.493) 3.086 2.044 ( 4.734 -3.724 -0.643) 6.057 2.518 ( 2.035 1.021 1.430) 2.689 2.692 ( -0.835 -2.827 -2.136) 3.640 2.836 ( -1.117 0.017 -2.976) 3.179 3.018 ( 3.362 -1.526 3.796) 5.295 3.142 ( 2.523 -1.727 -0.023) 3.058 3.576 ( -2.481 1.012 -0.797) 2.796 4.135 ( 0.182 1.420 -0.118) 1.437 4.361 ( -1.585 -1.695 0.266) 2.336 4.429 ( -1.528 2.315 -0.306) 2.791 6.931 ( -0.552 2.779 0.412) 2.863 7.879 ( 11.969 -4.188 0.255) 12.683 8.592 ( 1.378 0.553 -1.820) 2.349 9.007 ( 0.269 0.249 1.238) 1.291 9.611 ( 4.586 1.742 -0.043) 4.906 9.731 ( -2.888 -1.167 0.012) 3.115 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -6.568 6.568 5.678) 10.887 0.509 ( -4.456 4.456 14.796) 16.082 0.882 ( -16.399 16.399 6.001) 23.955 1.134 ( 0.786 -0.786 -1.421) 1.804 1.174 ( 2.123 -2.123 -0.664) 3.075 1.222 ( 0.987 -0.987 -0.057) 1.396 1.247 ( 4.016 -4.016 5.985) 8.251 1.283 ( -1.355 1.355 0.762) 2.063 1.375 ( -1.862 1.862 -0.041) 2.634 1.464 ( -6.165 6.165 -0.259) 8.723 1.505 ( -0.441 0.441 4.361) 4.405 1.551 ( -1.548 1.548 3.261) 3.927 1.917 ( 3.263 -3.263 0.355) 4.629 1.961 ( 1.399 -1.399 -6.753) 7.036 1.999 ( -2.382 2.382 0.156) 3.372 2.592 ( 2.193 -2.193 -0.341) 3.120 2.750 ( -1.210 1.210 -4.928) 5.216 2.793 ( -0.798 0.798 -0.426) 1.206 2.923 ( -1.389 1.389 3.042) 3.621 3.091 ( -1.702 1.702 -3.037) 3.875 3.586 ( 0.246 -0.246 1.419) 1.461 4.200 ( 1.889 -1.889 0.665) 2.753 4.401 ( 1.329 -1.329 0.017) 1.880 4.458 ( -0.729 0.729 0.203) 1.051 6.925 ( 1.909 -1.909 3.644) 4.535 7.467 ( -4.219 4.219 0.418) 5.981 8.883 ( 5.539 -5.539 -3.798) 8.705 9.057 ( 4.060 -4.060 4.478) 7.282 9.665 ( 1.439 -1.439 0.044) 2.035 9.758 ( 0.104 -0.104 -0.448) 0.472 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 -10.681 -4.298) 11.514 0.786 ( 0.000 -6.415 -8.601) 10.730 1.112 ( -0.000 0.369 2.632) 2.657 1.159 ( -0.000 4.601 0.285) 4.610 1.169 ( 0.000 -9.844 -7.001) 12.080 1.216 ( 0.000 -0.870 -0.731) 1.137 1.294 ( 0.000 -0.988 -5.730) 5.814 1.322 ( 0.000 -1.857 -1.071) 2.143 1.375 ( 0.000 -2.202 2.340) 3.213 1.518 ( 0.000 -4.709 -2.668) 5.412 1.569 ( 0.000 0.752 -3.891) 3.963 1.662 ( 0.000 -0.790 -2.644) 2.760 1.785 ( -0.000 0.282 8.013) 8.018 1.898 ( -0.000 2.898 -1.110) 3.104 1.996 ( -0.000 0.763 0.401) 0.862 2.507 ( -0.000 2.755 2.060) 3.440 2.703 ( -0.000 -0.158 2.358) 2.363 2.830 ( 0.000 -3.084 0.309) 3.099 2.935 ( 0.000 -0.254 -0.902) 0.937 3.088 ( 0.000 -2.529 1.545) 2.964 3.606 ( 0.000 -0.276 -0.301) 0.409 4.171 ( -0.000 3.169 -0.744) 3.256 4.420 ( -0.000 0.361 -0.078) 0.370 4.452 ( 0.000 -0.046 -0.382) 0.385 6.988 ( 0.000 2.991 -4.166) 5.128 7.474 ( 0.000 -2.350 -0.528) 2.409 8.711 ( -0.000 9.865 1.961) 10.058 9.049 ( -0.000 3.686 -1.371) 3.932 9.561 ( -0.000 5.303 -0.021) 5.303 9.801 ( 0.000 -0.949 0.501) 1.073 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 4.426 -4.426 -7.984) 10.145 0.719 ( 5.686 -5.686 -7.998) 11.341 1.066 ( 8.976 -8.976 -12.888) 18.089 1.103 ( -0.880 0.880 1.867) 2.244 1.154 ( -1.243 1.243 1.622) 2.391 1.223 ( -2.014 2.014 -0.146) 2.852 1.300 ( 1.926 -1.926 -0.968) 2.891 1.326 ( 1.096 -1.096 -1.062) 1.879 1.377 ( 1.885 -1.885 -0.124) 2.669 1.495 ( 1.766 -1.766 -3.883) 4.617 1.603 ( 0.528 -0.528 -5.959) 6.006 1.624 ( -0.424 0.424 -4.102) 4.146 1.798 ( -1.220 1.220 9.608) 9.762 1.925 ( -2.999 2.999 -0.472) 4.268 2.003 ( 2.018 -2.018 -0.285) 2.868 2.583 ( -1.599 1.599 0.498) 2.315 2.659 ( 0.558 -0.558 4.765) 4.830 2.785 ( 1.538 -1.538 0.307) 2.197 2.967 ( 1.826 -1.826 -1.703) 3.093 3.031 ( 2.546 -2.546 3.227) 4.835 3.608 ( -1.388 1.388 -0.884) 2.153 4.216 ( -2.036 2.036 -1.039) 3.061 4.401 ( -1.331 1.331 -0.008) 1.882 4.463 ( 0.781 -0.781 -0.363) 1.162 7.018 ( -3.430 3.430 -6.244) 7.906 7.477 ( 3.997 -3.997 -0.683) 5.693 8.828 ( -6.353 6.353 2.130) 9.233 9.113 ( -4.276 4.276 -1.440) 6.216 9.666 ( -1.395 1.395 -0.072) 1.975 9.748 ( 0.078 -0.078 0.631) 0.640 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 4.613 1.187 -7.023) 8.486 0.937 ( 8.958 -1.262 -2.771) 9.462 1.078 ( -1.957 -0.442 3.246) 3.816 1.087 ( -1.619 -0.004 1.142) 1.981 1.167 ( 0.604 -3.890 -0.758) 4.009 1.254 ( 0.332 0.513 -3.794) 3.843 1.298 ( -2.221 -1.849 0.598) 2.952 1.398 ( -0.783 -0.598 1.034) 1.428 1.478 ( 2.870 3.797 -6.526) 8.077 1.541 ( 0.218 -0.876 -0.775) 1.190 1.629 ( 1.425 0.409 -2.801) 3.169 1.679 ( -0.473 1.443 4.500) 4.749 1.824 ( 1.849 1.501 3.621) 4.334 1.899 ( 3.858 4.800 -0.733) 6.202 2.006 ( -2.463 3.524 0.765) 4.367 2.490 ( -1.219 2.083 0.415) 2.449 2.684 ( -0.442 -0.862 2.377) 2.567 2.850 ( 0.954 -2.269 0.161) 2.467 2.990 ( 0.098 4.322 -0.842) 4.405 3.125 ( 0.616 0.896 0.063) 1.089 3.600 ( 0.297 -1.703 0.308) 1.756 4.125 ( -1.070 0.012 -0.301) 1.112 4.401 ( 0.943 -1.158 0.133) 1.499 4.441 ( -1.142 -0.947 -0.274) 1.508 6.927 ( -0.204 -1.521 -1.600) 2.217 7.639 ( 2.096 11.146 -0.060) 11.341 8.557 ( -3.843 0.502 1.182) 4.052 9.014 ( -0.530 0.397 -0.681) 0.950 9.519 ( -2.199 3.825 -0.040) 4.412 9.785 ( 0.284 -2.075 0.154) 2.100 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -10.076 -7.265 2.680) 12.708 1.005 ( 2.032 0.949 -3.017) 3.759 1.027 ( -2.459 1.388 3.562) 4.545 1.062 ( 2.801 -1.369 -0.586) 3.173 1.111 ( 5.652 -3.907 -0.693) 6.906 1.158 ( 2.954 -4.867 -1.831) 5.980 1.273 ( 1.495 -1.001 -3.898) 4.293 1.399 ( -1.297 1.935 -3.773) 4.434 1.563 ( -1.485 4.493 -0.098) 4.733 1.582 ( -1.564 3.071 -3.031) 4.590 1.678 ( 0.942 1.009 0.585) 1.499 1.727 ( 1.166 2.341 5.210) 5.830 1.862 ( -1.273 0.860 5.125) 5.351 2.023 ( -4.244 5.046 1.276) 6.716 2.056 ( 1.376 2.698 -1.134) 3.234 2.551 ( 1.396 3.809 -1.365) 4.280 2.648 ( -2.348 -0.749 1.369) 2.819 2.800 ( 0.239 -2.730 1.048) 2.934 3.075 ( -0.637 4.049 -2.137) 4.623 3.140 ( -1.831 1.477 0.119) 2.355 3.561 ( 0.823 -2.479 0.662) 2.695 4.132 ( 1.051 0.179 0.226) 1.089 4.368 ( -1.686 -1.384 -0.432) 2.224 4.422 ( 2.280 -1.642 0.467) 2.848 6.933 ( 1.278 -0.009 0.336) 1.322 7.884 ( -4.049 12.132 -0.258) 12.792 8.564 ( 1.028 0.783 0.848) 1.546 9.026 ( 0.250 0.570 -0.646) 0.897 9.610 ( 1.605 4.538 0.084) 4.814 9.731 ( -1.056 -2.908 -0.047) 3.095 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -0.000 11.010 0.000) 11.010 0.369 ( -0.000 17.627 0.000) 17.627 0.549 ( -0.000 26.308 0.000) 26.308 1.147 ( -0.000 1.432 0.000) 1.432 1.217 ( 0.000 -3.631 -0.000) 3.631 1.222 ( 0.000 -1.092 -0.000) 1.092 1.244 ( 0.000 -3.578 -0.000) 3.578 1.269 ( -0.000 0.941 0.000) 0.941 1.367 ( -0.000 2.756 0.000) 2.756 1.386 ( -0.000 3.692 0.000) 3.692 1.456 ( -0.000 0.348 0.000) 0.348 1.486 ( -0.000 3.163 0.000) 3.163 1.919 ( 0.000 -1.367 -0.000) 1.367 1.994 ( -0.000 0.783 0.000) 0.783 2.040 ( 0.000 -1.676 -0.000) 1.676 2.622 ( 0.000 -3.111 -0.000) 3.111 2.770 ( -0.000 0.019 0.000) 0.019 2.808 ( -0.000 2.857 0.000) 2.857 2.870 ( -0.000 0.488 0.000) 0.488 3.119 ( 0.000 -0.208 -0.000) 0.208 3.557 ( -0.000 2.111 0.000) 2.111 4.213 ( 0.000 -2.728 -0.000) 2.728 4.424 ( 0.000 -0.219 -0.000) 0.219 4.440 ( -0.000 0.354 0.000) 0.354 6.911 ( 0.000 -0.757 -0.000) 0.757 7.415 ( -0.000 1.814 0.000) 1.814 8.970 ( -0.000 0.178 0.000) 0.178 9.054 ( 0.000 -11.673 -0.000) 11.673 9.660 ( 0.000 -4.042 -0.000) 4.042 9.780 ( -0.000 2.367 0.000) 2.367 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 5.032 9.116 0.000) 10.412 0.606 ( -4.312 15.796 0.000) 16.374 1.104 ( -1.468 -4.016 -0.000) 4.276 1.106 ( -2.966 -0.173 -0.000) 2.971 1.171 ( 9.323 12.952 0.000) 15.958 1.181 ( 0.055 1.335 0.000) 1.336 1.198 ( 0.371 -1.861 -0.000) 1.897 1.302 ( 1.070 0.875 0.000) 1.382 1.421 ( 2.242 2.189 0.000) 3.133 1.475 ( 0.229 1.303 0.000) 1.323 1.563 ( 2.597 2.497 0.000) 3.603 1.601 ( 3.041 4.622 0.000) 5.533 1.849 ( -1.187 -1.570 -0.000) 1.968 1.998 ( -0.283 -0.899 -0.000) 0.943 2.037 ( 2.791 0.847 0.000) 2.917 2.548 ( -1.044 -2.321 -0.000) 2.546 2.788 ( 1.068 -0.754 -0.000) 1.307 2.874 ( 1.801 2.702 0.000) 3.248 2.887 ( 0.129 0.678 0.000) 0.691 3.125 ( 1.266 -0.194 0.000) 1.280 3.597 ( -0.729 1.400 0.000) 1.578 4.149 ( -0.506 -2.302 -0.000) 2.357 4.388 ( -1.840 0.226 -0.000) 1.853 4.456 ( 0.225 -0.716 -0.000) 0.751 6.868 ( -2.133 -0.423 -0.000) 2.175 7.561 ( 8.682 4.964 0.000) 10.001 8.762 ( -2.834 -10.035 -0.000) 10.428 8.977 ( 0.194 0.327 0.000) 0.380 9.592 ( 2.656 -4.610 -0.000) 5.321 9.779 ( -2.961 1.002 0.000) 3.126 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 4.961 6.725 0.000) 8.357 0.809 ( -4.575 12.680 0.000) 13.480 1.030 ( -0.516 -2.207 -0.000) 2.267 1.051 ( -2.589 1.754 0.000) 3.127 1.164 ( 0.096 -1.787 -0.000) 1.790 1.172 ( -1.460 0.099 -0.000) 1.464 1.250 ( -9.784 -12.845 -0.000) 16.147 1.336 ( 2.924 -1.741 -0.000) 3.404 1.512 ( -0.908 2.652 0.000) 2.803 1.555 ( 5.603 3.693 0.000) 6.710 1.582 ( 4.414 4.802 0.000) 6.522 1.751 ( 3.575 3.428 0.000) 4.953 1.979 ( 4.256 3.868 0.000) 5.751 2.028 ( 2.012 1.260 0.000) 2.374 2.103 ( 3.559 -0.851 -0.000) 3.659 2.505 ( 0.187 -0.614 -0.000) 0.642 2.757 ( -1.395 -2.028 -0.000) 2.461 2.890 ( -0.276 -0.223 -0.000) 0.355 2.977 ( 3.856 0.933 0.000) 3.967 3.160 ( 2.198 -0.153 0.000) 2.204 3.571 ( -2.620 0.096 -0.000) 2.621 4.121 ( 0.319 -0.115 -0.000) 0.339 4.385 ( -0.835 1.510 0.000) 1.725 4.405 ( -1.934 -1.989 -0.000) 2.774 6.868 ( 0.409 2.263 0.000) 2.300 7.885 ( 12.044 3.539 0.000) 12.553 8.632 ( 1.551 -2.330 -0.000) 2.799 8.988 ( 0.218 0.288 0.000) 0.361 9.606 ( 4.371 -1.278 -0.000) 4.554 9.735 ( -2.947 0.764 0.000) 3.045 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -9.924 9.924 0.000) 14.034 0.914 ( -0.944 0.944 0.000) 1.335 0.918 ( 0.997 -0.997 -0.000) 1.410 0.968 ( 1.066 -1.067 -0.000) 1.508 1.045 ( -1.288 1.288 0.000) 1.821 1.144 ( 0.839 -0.839 -0.000) 1.187 1.153 ( -1.040 1.040 0.000) 1.471 1.347 ( 3.470 -3.470 -0.000) 4.907 1.530 ( -2.171 2.171 0.000) 3.070 1.643 ( 2.231 -2.231 -0.000) 3.155 1.703 ( 0.883 -0.883 -0.000) 1.249 1.842 ( 0.177 -0.177 -0.000) 0.250 2.057 ( 0.220 -0.220 -0.000) 0.311 2.060 ( 0.693 -0.693 -0.000) 0.980 2.132 ( 2.545 -2.545 -0.000) 3.599 2.526 ( 0.210 -0.210 -0.000) 0.297 2.694 ( 0.270 -0.270 -0.000) 0.382 2.881 ( 0.186 -0.186 -0.000) 0.263 3.029 ( 2.226 -2.226 -0.000) 3.148 3.184 ( 1.297 -1.297 -0.000) 1.834 3.538 ( -1.699 1.699 0.000) 2.403 4.137 ( -0.200 0.200 0.000) 0.282 4.342 ( 0.198 -0.198 -0.000) 0.280 4.400 ( -1.530 1.530 0.000) 2.164 6.912 ( -0.790 0.790 0.000) 1.117 8.059 ( 5.376 -5.376 -0.000) 7.603 8.644 ( 1.279 -1.279 -0.000) 1.809 8.994 ( -0.022 0.022 0.000) 0.031 9.679 ( -0.594 0.594 0.000) 0.840 9.683 ( 0.893 -0.893 -0.000) 1.262 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 1.530 2.547) 2.971 0.984 ( 0.000 -4.116 -2.623) 4.881 1.028 ( 0.000 -1.324 -0.998) 1.658 1.059 ( -0.000 3.953 0.618) 4.001 1.244 ( -0.000 0.977 -0.171) 0.992 1.253 ( -0.000 -0.456 1.466) 1.536 1.314 ( -0.000 0.718 1.717) 1.861 1.390 ( 0.000 -4.405 1.703) 4.723 1.461 ( -0.000 -0.376 5.365) 5.378 1.585 ( -0.000 2.257 -0.985) 2.463 1.618 ( 0.000 -4.702 -4.316) 6.382 1.666 ( 0.000 -1.136 -2.003) 2.303 1.827 ( 0.000 0.091 -4.439) 4.440 1.854 ( -0.000 2.722 -0.439) 2.757 1.955 ( -0.000 1.144 0.569) 1.278 2.456 ( -0.000 0.244 -0.168) 0.296 2.691 ( 0.000 -0.576 -0.634) 0.857 2.874 ( 0.000 -1.273 -0.094) 1.277 2.941 ( -0.000 0.128 0.301) 0.327 3.102 ( 0.000 -1.616 1.576) 2.257 3.620 ( 0.000 -0.303 -0.575) 0.650 4.130 ( -0.000 1.620 -0.185) 1.630 4.415 ( -0.000 0.214 -0.027) 0.215 4.454 ( -0.000 0.363 -0.190) 0.410 6.973 ( -0.000 2.766 -0.760) 2.868 7.516 ( 0.000 -0.936 -0.184) 0.954 8.545 ( -0.000 4.252 -0.375) 4.268 9.013 ( -0.000 0.901 0.376) 0.976 9.478 ( -0.000 2.490 -0.011) 2.490 9.803 ( 0.000 -0.253 0.167) 0.303 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -4.051 -10.112 -5.826) 12.353 0.931 ( 1.970 -3.936 -4.347) 6.186 1.049 ( -0.961 1.554 2.464) 3.068 1.114 ( -3.027 0.270 0.947) 3.183 1.167 ( -0.947 2.201 0.896) 2.558 1.249 ( -0.247 -0.249 1.125) 1.179 1.312 ( 0.521 0.698 1.619) 1.839 1.396 ( 4.049 0.452 1.839) 4.470 1.462 ( 2.588 -3.163 3.632) 5.468 1.555 ( 2.163 -3.725 -2.568) 5.015 1.602 ( 1.501 -1.263 -2.233) 2.973 1.704 ( 1.862 1.006 -4.707) 5.161 1.813 ( 1.148 -2.328 -5.667) 6.233 1.875 ( -2.084 1.374 -0.277) 2.512 2.023 ( 2.386 0.352 0.387) 2.443 2.517 ( 3.408 2.612 0.882) 4.384 2.642 ( -2.491 -2.169 0.524) 3.345 2.824 ( -0.690 -1.889 -0.470) 2.065 2.984 ( 3.659 -0.245 1.399) 3.925 3.059 ( 0.659 -3.611 1.490) 3.961 3.605 ( -0.861 0.231 -0.659) 1.109 4.179 ( -0.549 3.062 -0.670) 3.182 4.387 ( -2.328 -0.028 0.069) 2.329 4.471 ( 0.282 0.737 -0.430) 0.899 7.023 ( -3.099 4.969 -3.348) 6.746 7.573 ( 7.827 -4.225 -0.235) 8.898 8.664 ( -2.649 7.380 -0.129) 7.842 9.046 ( -0.588 2.361 0.766) 2.551 9.594 ( 2.846 4.616 -0.061) 5.423 9.763 ( -2.643 -1.462 0.360) 3.042 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -3.637 3.637 3.982) 6.505 0.867 ( -3.222 3.222 7.571) 8.836 1.045 ( 0.795 -0.795 -0.102) 1.129 1.113 ( 1.010 -1.010 -2.286) 2.696 1.172 ( 0.954 -0.954 -1.155) 1.776 1.258 ( -0.202 0.202 4.128) 4.138 1.325 ( 0.833 -0.833 -0.336) 1.225 1.433 ( 2.168 -2.168 -0.088) 3.068 1.497 ( -3.873 3.873 0.300) 5.485 1.515 ( -3.253 3.253 6.686) 8.116 1.631 ( -0.835 0.835 6.032) 6.147 1.692 ( -0.080 0.080 -4.001) 4.003 1.817 ( -1.984 1.984 -4.603) 5.390 1.900 ( -5.060 5.060 0.740) 7.194 2.073 ( -1.452 1.452 -0.754) 2.188 2.542 ( 0.269 -0.269 1.655) 1.698 2.688 ( -0.748 0.748 -5.911) 6.005 2.795 ( 0.855 -0.855 0.463) 1.294 3.058 ( -2.454 2.454 2.332) 4.181 3.109 ( -1.757 1.757 -2.480) 3.511 3.573 ( 1.149 -1.149 0.181) 1.635 4.148 ( 1.170 -1.170 0.636) 1.773 4.361 ( 0.350 -0.350 -0.308) 0.583 4.452 ( 1.393 -1.393 0.423) 2.015 6.919 ( 0.978 -0.978 3.065) 3.363 7.751 ( -8.999 8.999 -0.081) 12.726 8.620 ( 3.143 -3.143 -1.929) 4.845 9.031 ( 0.441 -0.441 1.013) 1.189 9.637 ( -0.261 0.261 0.208) 0.424 9.718 ( 1.011 -1.011 -0.286) 1.459 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 0.000 -0.000 -11.344) 11.344 0.208 ( 0.000 -0.000 -11.344) 11.344 0.483 ( 0.000 -0.000 -25.637) 25.637 1.126 ( -0.000 0.000 0.640) 0.640 1.218 ( -0.000 0.000 1.639) 1.639 1.218 ( -0.000 0.000 1.639) 1.639 1.290 ( -0.000 0.000 0.212) 0.212 1.290 ( -0.000 0.000 0.212) 0.212 1.333 ( 0.000 -0.000 -0.535) 0.535 1.496 ( 0.000 -0.000 -4.295) 4.295 1.496 ( 0.000 -0.000 -4.295) 4.295 1.679 ( 0.000 -0.000 -1.625) 1.625 1.936 ( 0.000 -0.000 -0.496) 0.496 1.936 ( 0.000 -0.000 -0.496) 0.496 1.999 ( -0.000 0.000 6.893) 6.893 2.668 ( 0.000 -0.000 -0.523) 0.523 2.723 ( -0.000 0.000 3.933) 3.933 2.723 ( -0.000 0.000 3.933) 3.933 2.896 ( 0.000 -0.000 -2.247) 2.247 2.896 ( 0.000 -0.000 -2.247) 2.247 3.745 ( -0.000 0.000 1.621) 1.621 4.252 ( 0.000 -0.000 -0.861) 0.861 4.427 ( 0.000 -0.000 -0.086) 0.086 4.427 ( 0.000 -0.000 -0.086) 0.086 6.976 ( 0.000 -0.000 -6.004) 6.004 7.402 ( 0.000 -0.000 -0.547) 0.547 9.141 ( -0.000 0.000 4.055) 4.055 9.291 ( 0.000 -0.000 -0.276) 0.276 9.703 ( 0.000 -0.000 -0.007) 0.007 9.703 ( 0.000 -0.000 -0.007) 0.007 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 5.084 5.084 -2.295) 7.548 0.710 ( 5.363 5.363 -8.776) 11.600 1.046 ( -1.281 -1.281 0.029) 1.812 1.136 ( -1.571 -1.571 -6.692) 7.051 1.154 ( -0.560 -0.560 2.004) 2.155 1.188 ( -0.935 -0.935 0.583) 1.446 1.330 ( 1.911 1.911 0.329) 2.723 1.411 ( 7.758 7.758 -2.929) 11.356 1.476 ( -6.420 -6.420 1.940) 9.285 1.491 ( 3.422 3.422 -0.398) 4.856 1.532 ( 1.155 1.155 -4.319) 4.617 1.696 ( 2.657 2.657 -1.571) 4.072 1.890 ( 4.656 4.656 -0.236) 6.589 1.944 ( 1.150 1.150 6.170) 6.381 2.085 ( 1.838 1.838 0.469) 2.641 2.526 ( -0.996 -0.996 -0.260) 1.432 2.789 ( -0.948 -0.948 -0.186) 1.354 2.800 ( 1.009 1.009 6.163) 6.326 3.001 ( 2.322 2.322 -3.953) 5.140 3.141 ( 1.273 1.273 1.046) 2.082 3.576 ( -0.924 -0.924 0.338) 1.349 4.138 ( -0.986 -0.986 -0.408) 1.453 4.365 ( -0.173 -0.173 0.165) 0.295 4.446 ( -1.416 -1.416 -0.241) 2.017 6.867 ( -0.215 -0.215 -2.332) 2.352 7.751 ( 9.111 9.111 -0.019) 12.885 8.666 ( -3.376 -3.376 2.641) 5.456 9.003 ( -0.042 -0.042 -1.825) 1.826 9.634 ( 0.208 0.208 -0.127) 0.321 9.723 ( -1.120 -1.120 0.190) 1.596 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 1.762 1.762 -0.402) 2.524 0.886 ( 1.808 1.808 -2.813) 3.801 1.013 ( -7.404 -7.404 0.544) 10.485 1.033 ( 0.064 0.064 -0.341) 0.353 1.101 ( -1.859 -1.859 -8.251) 8.660 1.125 ( -0.587 -0.587 2.455) 2.592 1.155 ( -0.532 -0.532 0.410) 0.857 1.410 ( 0.620 0.620 -2.385) 2.541 1.544 ( 0.371 0.371 -4.916) 4.944 1.642 ( 2.338 2.338 -0.114) 3.308 1.663 ( 3.583 3.583 1.097) 5.184 1.801 ( 2.176 2.176 1.795) 3.563 2.003 ( 0.740 0.740 5.989) 6.079 2.049 ( 2.036 2.036 -0.842) 3.000 2.140 ( 0.778 0.778 0.936) 1.444 2.531 ( 1.193 1.193 -1.746) 2.428 2.722 ( -2.034 -2.034 -0.171) 2.881 2.820 ( 0.130 0.130 5.706) 5.708 3.081 ( 1.276 1.276 -3.418) 3.865 3.187 ( 0.756 0.756 0.458) 1.163 3.524 ( -1.100 -1.100 0.629) 1.678 4.130 ( 0.390 0.390 -0.081) 0.557 4.368 ( -1.790 -1.790 -0.335) 2.553 4.376 ( 0.362 0.362 0.384) 0.640 6.904 ( 1.241 1.241 -1.417) 2.256 8.067 ( 5.026 5.026 -0.250) 7.113 8.625 ( 0.298 0.298 2.704) 2.737 9.010 ( 0.224 0.224 -1.630) 1.660 9.665 ( 0.815 0.815 -0.192) 1.169 9.694 ( -0.327 -0.327 0.169) 0.492 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -0.000 7.296 9.255) 11.785 0.913 ( -0.000 7.765 1.041) 7.834 1.081 ( 0.000 -3.043 3.447) 4.598 1.108 ( 0.000 -2.496 -1.938) 3.159 1.191 ( -0.000 0.524 2.213) 2.274 1.197 ( -0.000 0.652 0.338) 0.734 1.299 ( -0.000 0.498 0.554) 0.745 1.338 ( -0.000 7.480 1.782) 7.689 1.451 ( 0.000 -0.252 -1.127) 1.155 1.531 ( -0.000 2.173 1.410) 2.591 1.619 ( -0.000 6.413 0.537) 6.435 1.663 ( -0.000 2.265 1.114) 2.524 1.829 ( 0.000 -1.114 0.565) 1.249 1.924 ( 0.000 -0.175 -5.982) 5.984 1.975 ( 0.000 -2.030 -0.434) 2.076 2.495 ( 0.000 -1.942 -1.479) 2.441 2.738 ( 0.000 -0.737 -2.170) 2.292 2.879 ( -0.000 1.031 -0.471) 1.134 2.922 ( -0.000 0.487 1.121) 1.222 3.100 ( 0.000 -1.053 1.198) 1.595 3.630 ( -0.000 0.848 -0.772) 1.147 4.120 ( 0.000 -0.801 0.253) 0.840 4.414 ( 0.000 -0.124 0.015) 0.125 4.448 ( -0.000 0.224 0.124) 0.256 6.924 ( -0.000 1.169 1.281) 1.735 7.510 ( -0.000 1.559 0.114) 1.563 8.577 ( 0.000 -5.684 -1.411) 5.857 8.993 ( -0.000 -0.002 1.017) 1.017 9.477 ( 0.000 -2.457 0.006) 2.457 9.810 ( 0.000 -0.352 -0.143) 0.380 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 1.792 5.748 6.284) 8.703 1.023 ( 0.090 -0.674 0.982) 1.195 1.051 ( 0.494 2.901 1.375) 3.248 1.063 ( -0.282 -4.151 -2.799) 5.015 1.152 ( -3.415 -0.527 1.716) 3.858 1.209 ( -6.899 -5.183 -0.434) 8.640 1.277 ( 1.020 3.792 0.311) 3.939 1.300 ( -0.259 -2.430 4.466) 5.091 1.488 ( 3.417 -0.283 -1.005) 3.573 1.566 ( -1.897 2.241 -0.960) 3.089 1.654 ( -0.687 3.537 0.920) 3.718 1.736 ( 3.012 2.007 -1.295) 3.844 1.917 ( 5.024 -3.896 -1.762) 6.597 1.953 ( 2.399 0.241 -4.039) 4.704 1.982 ( 2.887 1.598 0.246) 3.309 2.482 ( 1.362 -0.037 -0.065) 1.364 2.708 ( -0.697 -1.939 -2.480) 3.224 2.865 ( -1.399 -0.657 -1.225) 1.972 2.955 ( 2.562 -0.602 2.641) 3.728 3.092 ( 2.247 -2.106 1.086) 3.266 3.618 ( -1.576 0.043 -0.782) 1.760 4.132 ( 0.063 1.928 -0.077) 1.930 4.397 ( -1.631 -0.956 0.090) 1.892 4.452 ( -0.660 1.643 -0.201) 1.782 6.954 ( -1.768 4.323 0.017) 4.671 7.639 ( 10.657 -1.936 0.039) 10.832 8.569 ( 0.842 2.888 -1.221) 3.247 9.002 ( 0.163 0.592 0.910) 1.098 9.520 ( 3.893 2.307 -0.015) 4.525 9.781 ( -1.931 -0.740 0.055) 2.069 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 0.746 -0.746 -3.580) 3.732 0.988 ( 1.490 -1.490 4.050) 4.566 0.998 ( -1.389 1.389 1.998) 2.802 1.080 ( 0.861 -0.861 -0.079) 1.220 1.127 ( -1.583 1.583 0.960) 2.436 1.134 ( -1.876 1.876 2.320) 3.525 1.274 ( 2.141 -2.141 4.220) 5.194 1.373 ( -5.734 5.734 0.003) 8.109 1.504 ( 3.980 -3.980 -0.106) 5.630 1.568 ( -0.747 0.747 -2.188) 2.430 1.693 ( -0.552 0.552 0.843) 1.149 1.807 ( 0.523 -0.523 -2.632) 2.734 1.917 ( 5.605 -5.605 -2.503) 8.313 1.962 ( 2.523 -2.523 -4.024) 5.378 2.046 ( 0.660 -0.660 0.530) 1.074 2.536 ( 0.129 -0.129 1.999) 2.007 2.647 ( 1.033 -1.033 -2.816) 3.172 2.836 ( -0.081 0.081 -2.283) 2.286 2.977 ( 2.297 -2.297 4.367) 5.442 3.095 ( 2.822 -2.822 -0.096) 3.992 3.598 ( -1.119 1.119 -0.752) 1.752 4.169 ( -1.553 1.553 -0.354) 2.225 4.349 ( -0.699 0.699 0.220) 1.012 4.468 ( -1.353 1.353 -0.311) 1.938 6.993 ( -3.558 3.558 -0.780) 5.092 7.744 ( 8.526 -8.526 0.207) 12.059 8.626 ( -2.586 2.586 -1.527) 3.963 9.013 ( -0.381 0.381 1.373) 1.475 9.644 ( 0.379 -0.379 -0.131) 0.552 9.709 ( -0.782 0.782 0.147) 1.115 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 -10.985 -7.715) 13.424 0.598 ( 0.000 -12.853 -7.256) 14.759 0.964 ( 0.000 -6.467 -18.299) 19.408 1.114 ( -0.000 -0.359 1.491) 1.533 1.191 ( -0.000 -1.244 1.818) 2.203 1.244 ( 0.000 -4.374 2.114) 4.858 1.248 ( -0.000 3.719 -0.248) 3.727 1.315 ( 0.000 -1.161 0.300) 1.199 1.351 ( 0.000 -0.508 0.355) 0.620 1.495 ( 0.000 4.432 -7.435) 8.656 1.585 ( 0.000 0.664 -5.352) 5.393 1.655 ( 0.000 0.944 -5.443) 5.524 1.813 ( -0.000 1.723 9.916) 10.064 1.939 ( -0.000 1.160 -0.971) 1.512 1.992 ( 0.000 -1.274 0.008) 1.274 2.575 ( -0.000 3.987 2.394) 4.651 2.688 ( -0.000 -1.614 3.733) 4.067 2.756 ( 0.000 -4.182 0.604) 4.226 2.931 ( 0.000 -0.147 -1.188) 1.197 3.010 ( 0.000 -5.315 2.095) 5.713 3.632 ( -0.000 3.518 -0.740) 3.595 4.238 ( -0.000 3.092 -1.121) 3.289 4.426 ( -0.000 0.255 -0.123) 0.283 4.444 ( 0.000 -0.842 -0.232) 0.874 7.062 ( 0.000 4.177 -7.658) 8.723 7.432 ( 0.000 -1.614 -0.786) 1.796 8.904 ( -0.000 9.714 1.878) 9.894 9.168 ( -0.000 7.586 -0.988) 7.650 9.661 ( -0.000 4.033 -0.016) 4.033 9.761 ( 0.000 -3.141 0.696) 3.218 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 11.637 -6.186 -2.438) 13.403 0.937 ( 3.532 1.717 -5.813) 7.015 1.047 ( 0.463 -1.225 0.727) 1.498 1.083 ( -1.986 -0.208 2.364) 3.094 1.133 ( -5.323 -1.726 1.484) 5.790 1.188 ( -7.324 -7.791 1.272) 10.769 1.261 ( 0.227 0.015 -5.209) 5.214 1.419 ( -0.255 2.490 -1.225) 2.787 1.555 ( 1.977 4.840 -1.049) 5.332 1.585 ( 1.855 3.653 -3.967) 5.702 1.650 ( 1.338 1.051 -4.121) 4.458 1.703 ( 1.070 1.464 5.321) 5.621 1.858 ( 1.581 1.560 4.649) 5.152 2.000 ( 4.147 4.683 -1.124) 6.356 2.078 ( -1.170 3.118 1.174) 3.531 2.537 ( 0.099 2.365 -1.935) 3.058 2.685 ( -1.194 0.920 4.222) 4.483 2.793 ( 0.422 -3.252 0.325) 3.295 3.080 ( 0.224 4.166 -1.623) 4.477 3.147 ( 1.150 1.174 0.795) 1.826 3.556 ( -0.400 -2.512 0.184) 2.550 4.127 ( -0.602 0.219 -0.267) 0.694 4.376 ( 1.670 -1.128 0.427) 2.060 4.414 ( -2.221 -1.785 -0.428) 2.882 6.915 ( 0.485 0.371 -1.566) 1.681 7.887 ( 3.830 12.182 0.024) 12.770 8.570 ( -1.602 0.708 1.497) 2.304 9.025 ( -0.147 0.628 -0.765) 1.000 9.608 ( -1.444 4.465 -0.101) 4.694 9.732 ( 0.919 -2.929 0.081) 3.071 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -0.523 0.523 2.391) 2.502 0.910 ( 10.176 -10.176 -0.807) 14.413 1.014 ( 0.094 -0.094 -2.734) 2.737 1.050 ( 0.841 -0.841 -0.176) 1.202 1.057 ( -1.113 1.113 2.968) 3.359 1.141 ( -0.258 0.258 -0.072) 0.372 1.263 ( 0.135 -0.135 -6.562) 6.565 1.447 ( -2.104 2.104 -3.562) 4.641 1.634 ( -1.862 1.862 -4.340) 5.077 1.642 ( -2.381 2.381 0.095) 3.368 1.689 ( 0.178 -0.178 -0.082) 0.264 1.758 ( -0.270 0.270 4.798) 4.813 1.869 ( -0.216 0.216 6.382) 6.390 2.088 ( -0.420 0.420 -1.495) 1.609 2.099 ( -2.422 2.422 1.549) 3.760 2.608 ( -0.248 0.248 -4.648) 4.661 2.652 ( -2.457 2.457 3.384) 4.850 2.752 ( 2.066 -2.066 2.501) 3.846 3.132 ( -1.465 1.465 -2.731) 3.428 3.169 ( -1.195 1.195 1.170) 2.055 3.517 ( 1.514 -1.514 0.559) 2.213 4.135 ( -0.012 0.012 0.118) 0.119 4.355 ( -0.245 0.245 -0.603) 0.696 4.387 ( 1.618 -1.618 0.592) 2.363 6.938 ( -0.117 0.117 -0.375) 0.410 8.069 ( -5.356 5.356 -0.291) 7.580 8.577 ( -0.490 0.490 1.334) 1.503 9.036 ( -0.282 0.282 -0.819) 0.912 9.676 ( -0.863 0.863 0.313) 1.261 9.684 ( 0.484 -0.484 -0.262) 0.733 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -0.000 10.291 0.000) 10.291 0.684 ( -0.000 13.714 0.000) 13.714 1.019 ( -0.000 20.101 0.000) 20.101 1.121 ( 0.000 -5.108 -0.000) 5.108 1.175 ( 0.000 -2.795 -0.000) 2.795 1.181 ( -0.000 1.777 0.000) 1.777 1.191 ( 0.000 -2.082 -0.000) 2.082 1.293 ( -0.000 0.827 0.000) 0.827 1.429 ( -0.000 3.153 0.000) 3.153 1.472 ( -0.000 1.396 0.000) 1.396 1.484 ( -0.000 5.983 0.000) 5.983 1.569 ( -0.000 4.689 0.000) 4.689 1.874 ( 0.000 -3.043 -0.000) 3.043 2.003 ( 0.000 -1.663 -0.000) 1.663 2.003 ( 0.000 -0.207 -0.000) 0.207 2.561 ( 0.000 -2.900 -0.000) 2.900 2.769 ( 0.000 -0.131 -0.000) 0.131 2.860 ( -0.000 2.129 0.000) 2.129 2.886 ( -0.000 1.017 0.000) 1.017 3.110 ( 0.000 -0.772 -0.000) 0.772 3.604 ( -0.000 2.328 0.000) 2.328 4.154 ( 0.000 -2.777 -0.000) 2.777 4.418 ( 0.000 -0.307 -0.000) 0.307 4.444 ( -0.000 0.047 0.000) 0.047 6.898 ( 0.000 -0.211 -0.000) 0.211 7.462 ( -0.000 2.683 0.000) 2.683 8.792 ( 0.000 -13.009 -0.000) 13.009 8.975 ( -0.000 0.330 0.000) 0.330 9.561 ( 0.000 -5.301 -0.000) 5.301 9.812 ( -0.000 0.670 0.000) 0.670 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 3.481 8.318 0.000) 9.017 0.883 ( -2.296 11.094 0.000) 11.329 1.034 ( -0.127 -2.787 -0.000) 2.790 1.119 ( -3.160 2.119 0.000) 3.804 1.153 ( 0.885 -2.569 -0.000) 2.717 1.201 ( -1.031 1.586 0.000) 1.891 1.299 ( 0.827 -1.233 -0.000) 1.485 1.347 ( 0.319 -0.255 -0.000) 0.408 1.465 ( 2.271 3.596 0.000) 4.254 1.518 ( 0.093 2.848 0.000) 2.850 1.566 ( -3.225 0.580 -0.000) 3.277 1.683 ( 2.941 3.417 0.000) 4.509 1.883 ( 4.795 4.055 0.000) 6.280 1.995 ( 1.093 0.538 0.000) 1.218 2.022 ( 3.965 -2.434 -0.000) 4.653 2.507 ( -0.249 -1.777 -0.000) 1.794 2.769 ( 0.228 -1.268 -0.000) 1.289 2.899 ( -0.629 0.427 0.000) 0.760 2.910 ( 2.391 0.711 0.000) 2.494 3.112 ( 2.276 -1.083 -0.000) 2.521 3.619 ( -1.875 0.754 0.000) 2.021 4.118 ( 0.061 -0.562 -0.000) 0.565 4.404 ( -0.884 0.846 0.000) 1.223 4.436 ( -1.072 -0.731 -0.000) 1.298 6.883 ( -1.800 2.047 0.000) 2.726 7.637 ( 11.261 2.175 0.000) 11.469 8.603 ( 1.154 -5.004 -0.000) 5.135 8.984 ( 0.155 0.387 0.000) 0.417 9.518 ( 3.765 -2.144 -0.000) 4.333 9.789 ( -2.166 0.006 -0.000) 2.166 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.364 4.963 0.000) 5.996 0.984 ( -1.084 -2.197 -0.000) 2.449 0.991 ( -6.995 -6.491 -0.000) 9.542 1.043 ( -2.540 3.209 0.000) 4.093 1.104 ( -4.491 2.546 0.000) 5.163 1.125 ( 1.179 -2.136 -0.000) 2.440 1.218 ( -5.688 6.483 0.000) 8.624 1.285 ( 2.339 -2.925 -0.000) 3.745 1.560 ( -0.901 1.842 0.000) 2.051 1.569 ( 4.347 -1.611 -0.000) 4.636 1.657 ( 2.848 2.136 0.000) 3.560 1.810 ( 2.816 2.288 0.000) 3.629 2.032 ( 2.329 1.511 0.000) 2.776 2.036 ( 1.650 -0.649 -0.000) 1.773 2.050 ( 5.434 -4.452 -0.000) 7.025 2.506 ( 1.424 0.675 0.000) 1.576 2.711 ( -1.550 -2.387 -0.000) 2.846 2.883 ( -0.487 -0.305 -0.000) 0.575 2.965 ( 3.735 -1.982 -0.000) 4.229 3.142 ( 2.824 -1.710 -0.000) 3.301 3.584 ( -2.481 1.035 0.000) 2.688 4.136 ( 0.192 1.563 0.000) 1.575 4.359 ( -1.662 -1.699 -0.000) 2.376 4.432 ( -1.484 2.331 0.000) 2.763 6.926 ( -0.811 3.361 0.000) 3.457 7.876 ( 11.886 -4.232 -0.000) 12.617 8.612 ( 1.767 0.375 0.000) 1.807 8.993 ( 0.047 0.235 0.000) 0.240 9.611 ( 4.602 1.796 0.000) 4.940 9.731 ( -2.879 -1.209 -0.000) 3.123 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -8.060 -5.243) 9.615 0.905 ( 0.000 -6.408 -4.885) 8.058 1.058 ( -0.000 1.986 3.009) 3.605 1.156 ( -0.000 5.117 0.166) 5.120 1.224 ( 0.000 -3.654 0.094) 3.655 1.239 ( 0.000 -0.570 -0.261) 0.627 1.329 ( -0.000 -0.169 2.556) 2.562 1.334 ( -0.000 0.609 1.490) 1.610 1.383 ( 0.000 -8.569 -1.769) 8.750 1.489 ( 0.000 -3.778 3.249) 4.983 1.636 ( 0.000 2.598 -3.252) 4.162 1.677 ( 0.000 1.633 -3.471) 3.836 1.799 ( 0.000 -2.139 -5.957) 6.329 1.917 ( -0.000 2.919 -0.870) 3.046 1.986 ( -0.000 1.268 0.670) 1.434 2.478 ( -0.000 1.996 0.973) 2.221 2.673 ( 0.000 -1.451 0.828) 1.671 2.828 ( 0.000 -3.198 -0.103) 3.200 2.942 ( -0.000 -0.009 0.071) 0.071 3.052 ( 0.000 -3.301 2.277) 4.010 3.614 ( 0.000 -0.012 -0.527) 0.527 4.184 ( -0.000 3.554 -0.643) 3.612 4.421 ( -0.000 0.410 -0.080) 0.418 4.460 ( 0.000 -0.008 -0.403) 0.403 7.063 ( -0.000 6.237 -3.836) 7.322 7.484 ( 0.000 -2.054 -0.527) 2.121 8.693 ( -0.000 9.485 -0.065) 9.485 9.053 ( -0.000 3.421 0.855) 3.527 9.562 ( -0.000 5.304 -0.022) 5.304 9.792 ( 0.000 -1.158 0.459) 1.246 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 2.757 -2.757 -8.172) 9.055 0.836 ( 5.687 -5.687 -5.555) 9.774 1.069 ( -0.947 0.947 1.790) 2.236 1.114 ( -0.432 0.432 2.771) 2.838 1.228 ( -2.789 2.789 -0.365) 3.962 1.245 ( 0.329 -0.329 -2.119) 2.170 1.311 ( 0.628 -0.628 0.018) 0.888 1.336 ( 9.134 -9.134 -2.642) 13.185 1.378 ( 1.881 -1.881 -0.054) 2.661 1.483 ( -0.427 0.427 6.331) 6.360 1.650 ( -3.207 3.207 -2.435) 5.148 1.708 ( 0.549 -0.549 -5.312) 5.368 1.775 ( 0.662 -0.662 -5.868) 5.942 1.931 ( -2.909 2.909 -0.045) 4.115 2.008 ( 1.555 -1.555 -0.210) 2.209 2.579 ( 0.076 -0.076 -0.138) 0.175 2.584 ( 0.055 -0.055 3.371) 3.372 2.783 ( 2.082 -2.082 -0.130) 2.947 2.977 ( 1.504 -1.504 2.672) 3.415 2.986 ( 2.073 -2.073 -0.420) 2.962 3.617 ( -0.977 0.977 -0.152) 1.390 4.235 ( -2.218 2.218 -0.988) 3.289 4.401 ( -1.397 1.397 0.009) 1.976 4.470 ( 0.847 -0.847 -0.413) 1.267 7.135 ( -5.712 5.712 -6.152) 10.154 7.490 ( 3.681 -3.681 -0.693) 5.251 8.809 ( -6.371 6.371 -0.032) 9.009 9.108 ( -3.446 3.446 1.844) 5.211 9.667 ( -1.341 1.341 -0.073) 1.898 9.737 ( 0.164 -0.164 0.542) 0.590 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -0.000 6.184 6.722) 9.134 1.026 ( -0.000 1.789 -1.413) 2.280 1.037 ( -0.000 -1.509 1.806) 2.353 1.060 ( 0.000 0.033 -0.946) 0.947 1.207 ( -0.000 0.375 1.377) 1.427 1.231 ( -0.000 3.033 1.413) 3.346 1.268 ( 0.000 -2.600 1.923) 3.234 1.368 ( 0.000 -7.370 0.643) 7.398 1.424 ( -0.000 1.068 -0.267) 1.101 1.596 ( -0.000 4.130 -0.274) 4.139 1.667 ( 0.000 -3.509 -1.280) 3.735 1.696 ( -0.000 1.553 -0.798) 1.746 1.858 ( -0.000 3.388 -0.100) 3.390 1.923 ( 0.000 0.781 -3.681) 3.763 1.952 ( 0.000 -0.346 -1.178) 1.227 2.468 ( 0.000 -0.664 -0.893) 1.113 2.717 ( 0.000 -1.520 -1.779) 2.340 2.877 ( 0.000 -1.309 -0.161) 1.319 2.931 ( -0.000 0.379 0.656) 0.758 3.066 ( 0.000 -2.323 2.031) 3.086 3.634 ( 0.000 -0.381 -0.768) 0.858 4.132 ( -0.000 1.999 -0.050) 2.000 4.415 ( -0.000 0.254 -0.018) 0.254 4.457 ( -0.000 0.636 -0.124) 0.649 6.980 ( -0.000 4.718 -0.088) 4.719 7.519 ( 0.000 -0.658 -0.113) 0.667 8.560 ( -0.000 4.005 -0.996) 4.127 9.001 ( -0.000 0.725 0.796) 1.077 9.478 ( -0.000 2.504 -0.008) 2.504 9.801 ( 0.000 -0.527 0.084) 0.534 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -4.959 -8.216 -5.377) 11.001 0.960 ( 0.830 0.337 2.089) 2.273 1.013 ( -0.163 1.513 0.726) 1.686 1.085 ( -2.621 -2.895 2.531) 4.654 1.149 ( -1.059 4.168 1.317) 4.497 1.187 ( -2.563 1.176 2.981) 4.103 1.241 ( 1.030 -2.085 4.054) 4.674 1.361 ( 4.516 2.434 0.347) 5.142 1.447 ( 2.627 -3.597 -0.526) 4.485 1.608 ( 0.173 -0.732 -2.732) 2.834 1.646 ( 2.869 -2.145 -1.296) 3.810 1.774 ( 2.271 1.666 -2.689) 3.894 1.873 ( -2.373 1.281 0.135) 2.700 1.924 ( 1.408 -2.366 -5.019) 5.725 2.016 ( 2.291 0.729 0.342) 2.428 2.501 ( 2.461 1.915 0.648) 3.185 2.657 ( -1.250 -3.281 -1.619) 3.866 2.837 ( 0.222 -2.129 -0.965) 2.348 2.941 ( 0.965 -0.593 2.823) 3.042 3.040 ( 2.415 -2.893 0.667) 3.827 3.616 ( -0.638 -0.091 -0.542) 0.842 4.189 ( -0.511 3.387 -0.374) 3.446 4.386 ( -2.544 0.019 0.047) 2.544 4.478 ( 0.319 0.771 -0.289) 0.883 7.070 ( -3.890 7.266 -1.730) 8.421 7.576 ( 7.405 -3.910 -0.116) 8.374 8.681 ( -2.510 7.517 -1.364) 8.042 9.021 ( -0.390 1.386 1.626) 2.172 9.595 ( 2.914 4.619 -0.036) 5.461 9.758 ( -2.527 -1.623 0.203) 3.010 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 -0.000 -10.843) 10.843 0.411 ( 0.000 -0.000 -10.843) 10.843 0.916 ( 0.000 -0.000 -21.477) 21.477 1.110 ( -0.000 0.000 1.061) 1.061 1.178 ( -0.000 0.000 2.734) 2.734 1.178 ( -0.000 0.000 2.734) 2.734 1.289 ( -0.000 0.000 0.021) 0.021 1.289 ( -0.000 0.000 0.021) 0.021 1.346 ( 0.000 -0.000 -0.858) 0.858 1.592 ( 0.000 -0.000 -5.827) 5.827 1.592 ( 0.000 -0.000 -5.827) 5.827 1.712 ( 0.000 -0.000 -0.964) 0.964 1.835 ( -0.000 0.000 9.490) 9.490 1.949 ( 0.000 -0.000 -0.882) 0.882 1.949 ( 0.000 -0.000 -0.882) 0.882 2.648 ( -0.000 0.000 4.042) 4.042 2.648 ( -0.000 0.000 4.042) 4.042 2.681 ( 0.000 -0.000 -0.841) 0.841 2.929 ( 0.000 -0.000 -1.296) 1.296 2.929 ( 0.000 -0.000 -1.296) 1.296 3.706 ( -0.000 0.000 2.521) 2.521 4.274 ( 0.000 -0.000 -1.389) 1.389 4.429 ( 0.000 -0.000 -0.141) 0.141 4.429 ( 0.000 -0.000 -0.141) 0.141 7.122 ( 0.000 -0.000 -9.457) 9.457 7.415 ( 0.000 -0.000 -0.883) 0.883 9.061 ( -0.000 0.000 4.349) 4.349 9.277 ( -0.000 0.000 1.968) 1.968 9.703 ( 0.000 -0.000 -0.011) 0.011 9.703 ( 0.000 -0.000 -0.011) 0.011 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 1.129 1.129 -1.404) 2.126 0.919 ( -6.507 -6.507 -0.412) 9.211 1.014 ( -1.687 -1.687 -1.241) 2.689 1.039 ( 0.030 0.030 -0.155) 0.161 1.075 ( -0.674 -0.674 2.755) 2.916 1.146 ( -0.251 -0.251 0.466) 0.586 1.262 ( 0.032 0.032 -6.464) 6.464 1.461 ( 0.933 0.933 -2.268) 2.624 1.635 ( 2.244 2.244 -1.825) 3.661 1.656 ( 2.563 2.563 -1.305) 3.853 1.660 ( 0.499 0.499 -4.486) 4.541 1.739 ( 1.770 1.770 5.309) 5.870 1.874 ( 0.039 0.039 6.247) 6.247 2.070 ( 2.248 2.248 -1.476) 3.505 2.117 ( 0.617 0.617 1.513) 1.747 2.581 ( 2.063 2.063 -3.715) 4.724 2.709 ( 0.251 0.251 6.147) 6.158 2.728 ( -2.231 -2.231 -0.571) 3.207 3.136 ( 1.163 1.163 -2.470) 2.967 3.170 ( 1.034 1.034 1.434) 2.048 3.514 ( -1.276 -1.276 0.269) 1.824 4.132 ( 0.216 0.216 -0.125) 0.330 4.366 ( 0.303 0.303 0.614) 0.749 4.377 ( -1.708 -1.708 -0.564) 2.481 6.930 ( 0.800 0.800 -1.118) 1.591 8.071 ( 5.219 5.219 -0.130) 7.382 8.580 ( 0.235 0.235 1.635) 1.669 9.036 ( 0.306 0.306 -0.843) 0.948 9.670 ( 0.837 0.837 -0.311) 1.224 9.689 ( -0.393 -0.393 0.268) 0.618 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.000 9.003 0.000) 9.003 0.903 ( -0.000 8.291 0.000) 8.291 1.037 ( 0.000 -2.915 -0.000) 2.915 1.141 ( 0.000 -2.897 -0.000) 2.897 1.156 ( -0.000 1.205 0.000) 1.205 1.203 ( -0.000 0.841 0.000) 0.841 1.293 ( 0.000 -1.052 -0.000) 1.052 1.325 ( -0.000 9.819 0.000) 9.819 1.462 ( 0.000 -1.046 -0.000) 1.046 1.517 ( -0.000 3.211 0.000) 3.211 1.615 ( -0.000 6.561 0.000) 6.561 1.650 ( -0.000 3.139 0.000) 3.139 1.824 ( 0.000 -0.858 -0.000) 0.858 1.976 ( 0.000 -2.547 -0.000) 2.547 1.985 ( 0.000 -0.058 -0.000) 0.058 2.510 ( 0.000 -2.125 -0.000) 2.125 2.761 ( 0.000 -0.715 -0.000) 0.715 2.888 ( -0.000 0.514 0.000) 0.514 2.907 ( -0.000 1.046 0.000) 1.046 3.086 ( 0.000 -1.661 -0.000) 1.661 3.639 ( -0.000 0.950 0.000) 0.950 4.117 ( 0.000 -0.666 -0.000) 0.666 4.414 ( 0.000 -0.109 -0.000) 0.109 4.447 ( -0.000 0.331 0.000) 0.331 6.911 ( -0.000 1.756 0.000) 1.756 7.509 ( -0.000 1.666 0.000) 1.666 8.591 ( 0.000 -6.118 -0.000) 6.118 8.982 ( -0.000 0.425 0.000) 0.425 9.477 ( 0.000 -2.451 -0.000) 2.451 9.812 ( 0.000 -0.454 -0.000) 0.454 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 2.222 6.421 0.000) 6.795 0.999 ( -0.670 -0.661 -0.000) 0.941 1.041 ( 0.255 5.718 0.000) 5.724 1.097 ( 1.474 -2.977 -0.000) 3.322 1.145 ( -3.784 -1.908 -0.000) 4.238 1.214 ( -8.979 -7.786 -0.000) 11.885 1.255 ( 0.866 -3.089 -0.000) 3.208 1.274 ( 1.419 5.268 0.000) 5.456 1.499 ( 3.183 -0.682 0.000) 3.256 1.578 ( -1.182 3.019 0.000) 3.243 1.641 ( -1.997 4.464 0.000) 4.890 1.745 ( 3.337 3.039 0.000) 4.513 1.927 ( 5.920 -3.783 -0.000) 7.025 1.976 ( 3.129 1.869 0.000) 3.644 2.002 ( 1.515 -0.358 -0.000) 1.557 2.484 ( 0.652 -0.366 -0.000) 0.748 2.735 ( -0.537 -2.200 -0.000) 2.265 2.900 ( 2.320 -1.572 -0.000) 2.803 2.903 ( -1.430 0.054 -0.000) 1.431 3.081 ( 2.979 -2.067 -0.000) 3.626 3.626 ( -1.566 -0.018 -0.000) 1.566 4.133 ( 0.088 2.077 0.000) 2.078 4.396 ( -1.711 -0.946 -0.000) 1.955 4.454 ( -0.606 1.724 0.000) 1.827 6.953 ( -1.896 5.057 0.000) 5.401 7.639 ( 10.541 -1.905 0.000) 10.711 8.582 ( 1.083 2.844 0.000) 3.043 8.992 ( 0.032 0.453 0.000) 0.454 9.520 ( 3.900 2.328 0.000) 4.542 9.781 ( -1.908 -0.818 -0.000) 2.076 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.298 -0.298 -0.000) 0.421 0.921 ( 0.243 -0.243 -0.000) 0.343 0.974 ( -1.859 1.859 0.000) 2.629 1.080 ( 2.259 -2.259 -0.000) 3.195 1.118 ( -2.374 2.374 0.000) 3.358 1.135 ( -1.675 1.675 0.000) 2.369 1.228 ( 2.684 -2.684 -0.000) 3.796 1.376 ( -5.529 5.529 0.000) 7.820 1.505 ( 4.010 -4.010 -0.000) 5.671 1.592 ( -1.841 1.841 0.000) 2.603 1.680 ( -0.688 0.688 0.000) 0.973 1.830 ( 0.382 -0.382 -0.000) 0.541 1.933 ( 6.552 -6.552 -0.000) 9.265 2.008 ( 1.890 -1.890 -0.000) 2.673 2.041 ( 0.564 -0.564 -0.000) 0.798 2.518 ( 0.027 -0.027 -0.000) 0.039 2.675 ( 0.864 -0.864 -0.000) 1.222 2.884 ( -0.513 0.513 0.000) 0.725 2.910 ( 3.246 -3.246 -0.000) 4.590 3.095 ( 2.892 -2.892 -0.000) 4.090 3.606 ( -1.037 1.037 0.000) 1.466 4.172 ( -1.615 1.615 0.000) 2.283 4.347 ( -0.754 0.754 0.000) 1.067 4.471 ( -1.348 1.348 0.000) 1.906 7.000 ( -4.106 4.106 0.000) 5.806 7.742 ( 8.423 -8.423 -0.000) 11.912 8.643 ( -2.497 2.497 0.000) 3.531 8.998 ( -0.252 0.252 0.000) 0.357 9.646 ( 0.399 -0.399 -0.000) 0.565 9.708 ( -0.745 0.745 0.000) 1.054 ======================= Grid point 118 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 -7.808 -8.230) 11.344 0.731 ( 0.000 -10.155 -7.377) 12.552 1.083 ( -0.000 0.609 1.526) 1.643 1.146 ( 0.000 -2.801 3.217) 4.265 1.186 ( 0.000 -6.057 3.332) 6.913 1.249 ( 0.000 -1.288 -10.260) 10.341 1.252 ( -0.000 3.541 -0.173) 3.545 1.318 ( 0.000 -2.337 -0.493) 2.388 1.347 ( -0.000 1.211 0.089) 1.214 1.504 ( -0.000 4.852 7.111) 8.609 1.680 ( 0.000 1.604 -4.822) 5.082 1.706 ( 0.000 0.610 -3.421) 3.475 1.778 ( 0.000 0.496 -5.090) 5.114 1.957 ( -0.000 1.050 -0.830) 1.338 1.991 ( 0.000 -0.930 0.163) 0.944 2.534 ( -0.000 3.385 1.902) 3.883 2.628 ( 0.000 -3.004 2.635) 3.996 2.754 ( 0.000 -4.039 -0.193) 4.044 2.942 ( 0.000 0.009 -0.113) 0.113 2.981 ( 0.000 -3.384 1.283) 3.619 3.631 ( -0.000 1.789 0.546) 1.871 4.258 ( -0.000 3.477 -1.060) 3.635 4.429 ( -0.000 0.288 -0.125) 0.314 4.449 ( 0.000 -1.056 -0.312) 1.101 7.206 ( -0.000 7.364 -7.632) 10.605 7.447 ( 0.000 -1.436 -0.784) 1.636 8.882 ( -0.000 8.885 0.300) 8.891 9.150 ( -0.000 5.638 2.675) 6.240 9.661 ( -0.000 4.025 -0.017) 4.025 9.750 ( 0.000 -3.029 0.494) 3.069 ======================= Grid point 132 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 0.321 0.930) 0.984 0.953 ( 0.000 -5.404 -4.906) 7.298 1.018 ( -0.000 0.812 0.361) 0.889 1.148 ( -0.000 3.589 0.961) 3.716 1.208 ( 0.000 -5.978 1.448) 6.151 1.210 ( -0.000 -0.289 5.719) 5.727 1.215 ( -0.000 -2.541 3.303) 4.167 1.294 ( -0.000 2.798 1.022) 2.979 1.391 ( 0.000 -4.026 -0.758) 4.097 1.537 ( 0.000 -6.109 -3.645) 7.114 1.683 ( -0.000 4.228 -1.752) 4.577 1.737 ( -0.000 2.450 -2.338) 3.387 1.909 ( 0.000 -2.217 -4.997) 5.467 1.928 ( -0.000 2.954 -0.288) 2.968 1.973 ( -0.000 1.539 0.745) 1.710 2.472 ( -0.000 1.083 -0.109) 1.089 2.672 ( 0.000 -3.103 -0.536) 3.149 2.831 ( 0.000 -3.163 -0.152) 3.167 2.936 ( -0.000 0.156 0.457) 0.483 3.012 ( 0.000 -2.916 1.917) 3.490 3.623 ( 0.000 -0.516 -0.405) 0.656 4.193 ( -0.000 3.888 -0.344) 3.903 4.423 ( -0.000 0.450 -0.050) 0.453 4.466 ( 0.000 0.045 -0.271) 0.275 7.119 ( -0.000 9.175 -2.109) 9.415 7.492 ( 0.000 -1.815 -0.325) 1.844 8.709 ( -0.000 9.787 -1.297) 9.873 9.026 ( -0.000 1.958 1.777) 2.644 9.562 ( -0.000 5.305 -0.014) 5.305 9.785 ( 0.000 -1.308 0.263) 1.334 ======================= Grid point 133 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 1.325 -1.325 -7.041) 7.286 0.925 ( 3.041 -3.041 -3.917) 5.817 1.035 ( -0.103 0.103 2.568) 2.572 1.059 ( -0.447 0.447 2.523) 2.601 1.202 ( 2.205 -2.205 4.104) 5.154 1.219 ( -1.413 1.413 7.633) 7.890 1.234 ( -3.093 3.093 -0.288) 4.383 1.338 ( 4.917 -4.917 -0.074) 6.954 1.379 ( 1.837 -1.837 0.016) 2.598 1.513 ( 2.413 -2.413 -4.868) 5.945 1.705 ( -3.906 3.906 -2.564) 6.090 1.787 ( 0.413 -0.413 -3.116) 3.170 1.879 ( 1.582 -1.582 -4.544) 5.065 1.926 ( -2.950 2.950 0.467) 4.197 2.009 ( 1.239 -1.239 0.082) 1.754 2.540 ( -0.280 0.280 1.468) 1.520 2.589 ( 1.968 -1.968 -0.787) 2.892 2.788 ( 2.435 -2.435 -0.294) 3.456 2.935 ( -0.033 0.033 1.867) 1.867 2.986 ( 2.220 -2.220 0.177) 3.144 3.617 ( -0.161 0.161 0.067) 0.238 4.250 ( -2.364 2.364 -0.581) 3.393 4.401 ( -1.480 1.480 0.011) 2.093 4.477 ( 0.900 -0.900 -0.283) 1.304 7.226 ( -7.632 7.632 -3.582) 11.373 7.501 ( 3.349 -3.349 -0.434) 4.756 8.829 ( -6.370 6.370 -1.946) 9.217 9.057 ( -2.020 2.020 3.307) 4.371 9.668 ( -1.297 1.297 -0.046) 1.835 9.729 ( 0.169 -0.169 0.300) 0.384 ======================= Grid point 146 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 7.292 0.000) 7.292 1.010 ( -0.000 0.014 0.000) 0.014 1.035 ( -0.000 5.760 0.000) 5.760 1.077 ( 0.000 -3.393 -0.000) 3.393 1.208 ( 0.000 -0.257 -0.000) 0.257 1.213 ( -0.000 3.739 0.000) 3.739 1.246 ( 0.000 -3.560 -0.000) 3.560 1.363 ( 0.000 -8.198 -0.000) 8.198 1.430 ( -0.000 1.367 0.000) 1.367 1.598 ( -0.000 4.845 0.000) 4.845 1.678 ( 0.000 -2.221 -0.000) 2.221 1.701 ( -0.000 2.477 0.000) 2.477 1.859 ( -0.000 3.600 0.000) 3.600 1.936 ( -0.000 0.076 0.000) 0.076 1.986 ( 0.000 -0.426 -0.000) 0.426 2.478 ( 0.000 -0.996 -0.000) 0.996 2.737 ( 0.000 -1.901 -0.000) 1.901 2.879 ( 0.000 -1.407 -0.000) 1.407 2.924 ( -0.000 0.570 0.000) 0.570 3.044 ( 0.000 -2.491 -0.000) 2.491 3.642 ( 0.000 -0.489 -0.000) 0.489 4.132 ( -0.000 2.145 0.000) 2.145 4.415 ( -0.000 0.269 0.000) 0.269 4.458 ( -0.000 0.748 0.000) 0.748 6.980 ( -0.000 5.480 0.000) 5.480 7.520 ( 0.000 -0.551 -0.000) 0.551 8.571 ( -0.000 4.001 0.000) 4.001 8.992 ( -0.000 0.554 0.000) 0.554 9.478 ( -0.000 2.510 0.000) 2.510 9.800 ( 0.000 -0.632 -0.000) 0.632 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.120 3.975 0.000) 3.976 0.984 ( -9.141 -8.545 -0.000) 12.513 1.008 ( -0.951 1.293 0.000) 1.605 1.038 ( 1.826 -2.881 -0.000) 3.411 1.142 ( -0.761 4.329 0.000) 4.396 1.183 ( 1.649 -3.615 -0.000) 3.974 1.185 ( -2.597 0.927 0.000) 2.758 1.360 ( 4.797 2.620 0.000) 5.466 1.453 ( 2.477 -3.851 -0.000) 4.579 1.645 ( -3.385 3.917 0.000) 5.176 1.647 ( 5.324 -4.802 -0.000) 7.170 1.799 ( 2.403 2.052 0.000) 3.160 1.871 ( -1.981 0.708 0.000) 2.104 1.973 ( 1.450 -2.409 -0.000) 2.812 2.012 ( 2.281 0.811 0.000) 2.421 2.496 ( 1.738 1.542 0.000) 2.323 2.677 ( -0.452 -3.780 -0.000) 3.806 2.852 ( 2.101 -3.061 -0.000) 3.712 2.905 ( -1.580 0.272 -0.000) 1.604 3.033 ( 3.048 -2.566 -0.000) 3.984 3.622 ( -0.521 -0.312 -0.000) 0.608 4.192 ( -0.487 3.516 0.000) 3.550 4.385 ( -2.629 0.033 -0.000) 2.630 4.481 ( 0.334 0.786 0.000) 0.854 7.086 ( -4.240 8.195 0.000) 9.227 7.577 ( 7.233 -3.790 -0.000) 8.166 8.697 ( -2.465 7.850 0.000) 8.228 9.003 ( -0.243 0.652 0.000) 0.696 9.596 ( 2.939 4.620 0.000) 5.475 9.756 ( -2.483 -1.683 -0.000) 3.000 ======================= Grid point 157 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 -0.000 -9.971) 9.971 0.601 ( 0.000 -0.000 -9.971) 9.971 1.090 ( -0.000 0.000 1.095) 1.095 1.118 ( -0.000 0.000 3.881) 3.881 1.118 ( -0.000 0.000 3.881) 3.881 1.239 ( 0.000 -0.000 -12.757) 12.757 1.287 ( -0.000 0.000 0.130) 0.130 1.287 ( -0.000 0.000 0.130) 0.130 1.362 ( 0.000 -0.000 -0.848) 0.848 1.596 ( -0.000 0.000 9.395) 9.395 1.696 ( 0.000 -0.000 -5.347) 5.347 1.696 ( 0.000 -0.000 -5.347) 5.347 1.800 ( 0.000 -0.000 -2.802) 2.802 1.965 ( 0.000 -0.000 -0.779) 0.779 1.965 ( 0.000 -0.000 -0.779) 0.779 2.584 ( -0.000 0.000 2.841) 2.841 2.584 ( -0.000 0.000 2.841) 2.841 2.697 ( 0.000 -0.000 -0.836) 0.836 2.942 ( 0.000 -0.000 -0.184) 0.184 2.942 ( 0.000 -0.000 -0.184) 0.184 3.660 ( -0.000 0.000 2.407) 2.407 4.300 ( 0.000 -0.000 -1.384) 1.384 4.432 ( 0.000 -0.000 -0.143) 0.143 4.432 ( 0.000 -0.000 -0.143) 0.143 7.297 ( 0.000 -0.000 -9.167) 9.167 7.432 ( 0.000 -0.000 -0.881) 0.881 8.997 ( -0.000 0.000 2.314) 2.314 9.220 ( -0.000 0.000 4.218) 4.218 9.703 ( 0.000 -0.000 -0.011) 0.011 9.703 ( 0.000 -0.000 -0.011) 0.011 ======================= Grid point 171 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -5.649 -7.703) 9.552 0.863 ( 0.000 -6.929 -7.008) 9.855 1.059 ( -0.000 1.368 1.101) 1.756 1.072 ( -0.000 -3.951 4.928) 6.316 1.107 ( 0.000 -6.452 5.004) 8.165 1.245 ( -0.000 3.551 7.527) 8.322 1.254 ( -0.000 3.206 -0.042) 3.206 1.318 ( 0.000 -2.852 -0.347) 2.873 1.347 ( -0.000 2.378 -0.070) 2.379 1.504 ( 0.000 2.391 -5.161) 5.688 1.752 ( 0.000 2.520 -2.928) 3.864 1.777 ( 0.000 1.020 -3.169) 3.329 1.866 ( 0.000 -1.578 -3.867) 4.177 1.966 ( -0.000 0.965 -0.192) 0.984 1.985 ( -0.000 -0.365 0.535) 0.648 2.511 ( -0.000 2.591 0.666) 2.676 2.596 ( 0.000 -4.029 0.885) 4.125 2.759 ( 0.000 -3.782 -0.260) 3.791 2.939 ( -0.000 0.111 0.343) 0.361 2.961 ( 0.000 -1.984 0.912) 2.184 3.620 ( -0.000 0.202 0.556) 0.591 4.274 ( -0.000 3.821 -0.618) 3.871 4.431 ( -0.000 0.314 -0.078) 0.324 4.454 ( 0.000 -1.211 -0.231) 1.233 7.320 ( -0.000 9.813 -4.524) 10.806 7.459 ( 0.000 -1.292 -0.484) 1.380 8.898 ( -0.000 8.038 -2.078) 8.303 9.083 ( -0.000 3.553 4.333) 5.603 9.661 ( -0.000 4.019 -0.010) 4.019 9.743 ( 0.000 -2.802 0.248) 2.813 ======================= Grid point 185 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 5.749 0.000) 5.749 1.010 ( 0.000 -3.221 -0.000) 3.221 1.023 ( -0.000 0.753 0.000) 0.753 1.128 ( 0.000 -1.229 -0.000) 1.229 1.167 ( 0.000 -3.482 -0.000) 3.482 1.179 ( 0.000 -3.912 -0.000) 3.912 1.192 ( 0.000 -3.145 -0.000) 3.145 1.287 ( -0.000 3.241 0.000) 3.241 1.399 ( 0.000 -3.901 -0.000) 3.901 1.572 ( 0.000 -4.907 -0.000) 4.907 1.699 ( -0.000 4.918 0.000) 4.918 1.758 ( -0.000 3.117 0.000) 3.117 1.930 ( -0.000 2.925 0.000) 2.925 1.957 ( 0.000 -2.423 -0.000) 2.423 1.965 ( -0.000 1.483 0.000) 1.483 2.474 ( -0.000 0.689 0.000) 0.689 2.680 ( 0.000 -3.926 -0.000) 3.926 2.833 ( 0.000 -3.140 -0.000) 3.140 2.931 ( -0.000 0.227 0.000) 0.227 2.993 ( 0.000 -2.511 -0.000) 2.511 3.627 ( 0.000 -0.833 -0.000) 0.833 4.196 ( -0.000 4.020 0.000) 4.020 4.423 ( -0.000 0.465 0.000) 0.465 4.469 ( -0.000 0.071 0.000) 0.071 7.138 ( -0.000 10.340 0.000) 10.340 7.495 ( 0.000 -1.723 -0.000) 1.723 8.724 ( -0.000 10.325 0.000) 10.325 9.006 ( -0.000 0.872 0.000) 0.872 9.562 ( -0.000 5.305 0.000) 5.305 9.783 ( 0.000 -1.362 -0.000) 1.362 ======================= Grid point 188 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.391 0.391 0.000) 0.553 0.961 ( -0.479 0.479 0.000) 0.677 0.984 ( 2.208 -2.208 -0.000) 3.122 1.040 ( -1.253 1.253 0.000) 1.772 1.145 ( -0.543 0.543 0.000) 0.767 1.156 ( 3.961 -3.961 -0.000) 5.602 1.237 ( -3.150 3.150 0.000) 4.455 1.339 ( 4.776 -4.776 -0.000) 6.754 1.378 ( 1.805 -1.805 -0.000) 2.553 1.560 ( 1.580 -1.580 -0.000) 2.235 1.730 ( -4.208 4.208 0.000) 5.951 1.816 ( 0.286 -0.286 -0.000) 0.404 1.919 ( -2.975 2.975 0.000) 4.207 1.923 ( 2.030 -2.030 -0.000) 2.872 2.007 ( 1.169 -1.169 -0.000) 1.653 2.527 ( -0.397 0.397 0.000) 0.562 2.598 ( 2.820 -2.820 -0.000) 3.989 2.791 ( 2.683 -2.683 -0.000) 3.794 2.917 ( -0.875 0.875 0.000) 1.238 2.984 ( 2.273 -2.273 -0.000) 3.214 3.616 ( 0.201 -0.201 -0.000) 0.284 4.256 ( -2.418 2.418 0.000) 3.420 4.401 ( -1.516 1.516 0.000) 2.144 4.480 ( 0.920 -0.920 -0.000) 1.301 7.259 ( -8.354 8.354 0.000) 11.815 7.505 ( 3.189 -3.189 -0.000) 4.510 8.855 ( -7.031 7.031 0.000) 9.943 9.018 ( -0.712 0.712 0.000) 1.007 9.669 ( -1.280 1.280 0.000) 1.810 9.726 ( 0.162 -0.162 -0.000) 0.229 ======================= Grid point 211 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 -0.000 -8.689) 8.689 0.771 ( 0.000 -0.000 -8.689) 8.689 1.034 ( -0.000 0.000 5.403) 5.403 1.034 ( -0.000 0.000 5.403) 5.403 1.073 ( -0.000 0.000 0.699) 0.699 1.285 ( -0.000 0.000 0.148) 0.148 1.285 ( -0.000 0.000 0.148) 0.148 1.295 ( -0.000 0.000 4.782) 4.782 1.375 ( 0.000 -0.000 -0.519) 0.519 1.553 ( 0.000 -0.000 -3.875) 3.875 1.778 ( 0.000 -0.000 -3.374) 3.374 1.778 ( 0.000 -0.000 -3.374) 3.374 1.853 ( 0.000 -0.000 -2.510) 2.510 1.974 ( 0.000 -0.000 -0.119) 0.119 1.974 ( 0.000 -0.000 -0.119) 0.119 2.548 ( -0.000 0.000 1.185) 1.185 2.548 ( -0.000 0.000 1.185) 1.185 2.710 ( 0.000 -0.000 -0.514) 0.514 2.940 ( -0.000 0.000 0.300) 0.300 2.940 ( -0.000 0.000 0.300) 0.300 3.624 ( -0.000 0.000 1.426) 1.426 4.321 ( 0.000 -0.000 -0.853) 0.853 4.434 ( 0.000 -0.000 -0.089) 0.089 4.434 ( 0.000 -0.000 -0.089) 0.089 7.435 ( 0.000 -0.000 -5.487) 5.487 7.445 ( 0.000 -0.000 -0.544) 0.544 8.986 ( 0.000 -0.000 -1.227) 1.227 9.131 ( -0.000 0.000 5.318) 5.318 9.704 ( 0.000 -0.000 -0.007) 0.007 9.704 ( 0.000 -0.000 -0.007) 0.007 ======================= Grid point 227 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 -2.039 -0.000) 2.039 0.963 ( 0.000 -1.815 -0.000) 1.815 0.977 ( 0.000 -7.184 -0.000) 7.184 1.022 ( 0.000 -9.993 -0.000) 9.993 1.050 ( -0.000 1.892 0.000) 1.892 1.167 ( -0.000 4.083 0.000) 4.083 1.254 ( -0.000 3.046 0.000) 3.046 1.320 ( 0.000 -3.339 -0.000) 3.339 1.348 ( -0.000 2.757 0.000) 2.757 1.557 ( -0.000 2.574 0.000) 2.574 1.780 ( -0.000 2.972 0.000) 2.972 1.807 ( -0.000 1.262 0.000) 1.262 1.903 ( 0.000 -2.467 -0.000) 2.467 1.967 ( -0.000 0.878 0.000) 0.878 1.978 ( 0.000 -0.082 -0.000) 0.082 2.505 ( -0.000 2.238 0.000) 2.238 2.589 ( 0.000 -4.476 -0.000) 4.476 2.761 ( 0.000 -3.683 -0.000) 3.683 2.935 ( -0.000 0.151 0.000) 0.151 2.952 ( 0.000 -1.482 -0.000) 1.482 3.614 ( 0.000 -0.388 -0.000) 0.388 4.280 ( -0.000 3.959 0.000) 3.959 4.431 ( -0.000 0.324 0.000) 0.324 4.456 ( 0.000 -1.270 -0.000) 1.270 7.362 ( -0.000 10.743 0.000) 10.743 7.463 ( 0.000 -1.238 -0.000) 1.238 8.934 ( -0.000 9.411 0.000) 9.411 9.026 ( -0.000 1.020 0.000) 1.020 9.661 ( -0.000 4.016 0.000) 4.016 9.741 ( 0.000 -2.705 -0.000) 2.705 ======================= Grid point 268 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.58e-05 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 0.000 0.000) 0.000 0.900 ( -0.000 -0.000 0.000) 0.000 0.935 ( 0.000 -0.000 0.000) 0.000 0.935 ( 0.000 -0.000 0.000) 0.000 1.066 ( -0.000 0.000 0.000) 0.000 1.236 ( -0.000 0.000 0.000) 0.000 1.283 ( -0.000 -0.000 0.000) 0.000 1.283 ( -0.000 -0.000 0.000) 0.000 1.380 ( -0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.810 ( -0.000 0.000 0.000) 0.000 1.810 ( -0.000 0.000 0.000) 0.000 1.878 ( -0.000 0.000 0.000) 0.000 1.973 ( 0.000 -0.000 0.000) 0.000 1.973 ( 0.000 -0.000 0.000) 0.000 2.538 ( -0.000 -0.000 0.000) 0.000 2.538 ( -0.000 -0.000 0.000) 0.000 2.715 ( -0.000 -0.000 0.000) 0.000 2.936 ( -0.000 0.000 0.000) 0.000 2.936 ( -0.000 -0.000 0.000) 0.000 3.611 ( -0.000 -0.000 0.000) 0.000 4.329 ( -0.000 -0.000 0.000) 0.000 4.435 ( -0.000 -0.000 0.000) 0.000 4.435 ( -0.000 -0.000 0.000) 0.000 7.450 ( -0.000 -0.000 0.000) 0.000 7.486 ( -0.000 0.000 0.000) 0.000 9.038 ( -0.000 0.000 0.000) 0.000 9.040 ( 0.000 -0.000 0.000) 0.000 9.704 ( -0.000 -0.000 0.000) 0.000 9.704 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/14700 10.0 9.563 9.563 10.465 0.000 -0.000 -0.000 3/14700 20.0 2.819 2.819 2.927 0.000 -0.000 -0.000 3/14700 30.0 1.616 1.616 1.692 0.000 -0.000 -0.000 3/14700 40.0 1.138 1.138 1.198 0.000 -0.000 -0.000 3/14700 50.0 0.886 0.886 0.932 0.000 -0.000 -0.000 3/14700 60.0 0.732 0.732 0.765 0.000 -0.000 -0.000 3/14700 70.0 0.628 0.628 0.651 0.000 -0.000 -0.000 3/14700 80.0 0.553 0.553 0.567 0.000 -0.000 -0.000 3/14700 90.0 0.497 0.497 0.502 0.000 -0.000 -0.000 3/14700 100.0 0.452 0.452 0.451 0.000 -0.000 -0.000 3/14700 110.0 0.416 0.416 0.410 0.000 -0.000 -0.000 3/14700 120.0 0.385 0.385 0.375 0.000 -0.000 -0.000 3/14700 130.0 0.359 0.359 0.347 0.000 -0.000 -0.000 3/14700 140.0 0.337 0.337 0.322 0.000 -0.000 -0.000 3/14700 150.0 0.317 0.317 0.300 0.000 -0.000 -0.000 3/14700 160.0 0.299 0.299 0.282 0.000 -0.000 -0.000 3/14700 170.0 0.284 0.284 0.265 0.000 -0.000 -0.000 3/14700 180.0 0.270 0.270 0.251 0.000 -0.000 -0.000 3/14700 190.0 0.257 0.257 0.238 0.000 -0.000 -0.000 3/14700 200.0 0.246 0.246 0.226 0.000 -0.000 -0.000 3/14700 210.0 0.235 0.235 0.215 0.000 -0.000 -0.000 3/14700 220.0 0.225 0.225 0.205 0.000 -0.000 -0.000 3/14700 230.0 0.216 0.216 0.197 0.000 -0.000 -0.000 3/14700 240.0 0.208 0.208 0.189 0.000 -0.000 -0.000 3/14700 250.0 0.201 0.201 0.181 0.000 -0.000 -0.000 3/14700 260.0 0.194 0.194 0.174 0.000 -0.000 -0.000 3/14700 270.0 0.187 0.187 0.168 0.000 -0.000 -0.000 3/14700 280.0 0.181 0.181 0.162 0.000 -0.000 -0.000 3/14700 290.0 0.175 0.175 0.156 0.000 -0.000 -0.000 3/14700 300.0 0.170 0.170 0.151 0.000 -0.000 -0.000 3/14700 310.0 0.164 0.164 0.146 0.000 -0.000 -0.000 3/14700 320.0 0.160 0.160 0.142 0.000 -0.000 -0.000 3/14700 330.0 0.155 0.155 0.138 0.000 -0.000 -0.000 3/14700 340.0 0.151 0.151 0.134 0.000 -0.000 -0.000 3/14700 350.0 0.147 0.147 0.130 0.000 -0.000 -0.000 3/14700 360.0 0.143 0.143 0.126 0.000 -0.000 -0.000 3/14700 370.0 0.139 0.139 0.123 0.000 -0.000 -0.000 3/14700 380.0 0.136 0.136 0.120 0.000 -0.000 -0.000 3/14700 390.0 0.133 0.133 0.117 0.000 -0.000 -0.000 3/14700 400.0 0.129 0.129 0.114 0.000 -0.000 -0.000 3/14700 410.0 0.126 0.126 0.111 0.000 -0.000 -0.000 3/14700 420.0 0.124 0.124 0.108 0.000 -0.000 -0.000 3/14700 430.0 0.121 0.121 0.106 0.000 -0.000 -0.000 3/14700 440.0 0.118 0.118 0.103 0.000 -0.000 -0.000 3/14700 450.0 0.116 0.116 0.101 0.000 -0.000 -0.000 3/14700 460.0 0.113 0.113 0.099 0.000 -0.000 -0.000 3/14700 470.0 0.111 0.111 0.097 0.000 -0.000 -0.000 3/14700 480.0 0.109 0.109 0.095 0.000 -0.000 -0.000 3/14700 490.0 0.107 0.107 0.093 0.000 -0.000 -0.000 3/14700 500.0 0.105 0.105 0.091 0.000 -0.000 -0.000 3/14700 510.0 0.103 0.103 0.089 0.000 -0.000 -0.000 3/14700 520.0 0.101 0.101 0.088 0.000 -0.000 -0.000 3/14700 530.0 0.099 0.099 0.086 0.000 -0.000 -0.000 3/14700 540.0 0.097 0.097 0.084 0.000 -0.000 -0.000 3/14700 550.0 0.095 0.095 0.083 0.000 -0.000 -0.000 3/14700 560.0 0.094 0.094 0.081 0.000 -0.000 -0.000 3/14700 570.0 0.092 0.092 0.080 0.000 -0.000 -0.000 3/14700 580.0 0.091 0.091 0.079 0.000 -0.000 -0.000 3/14700 590.0 0.089 0.089 0.077 0.000 -0.000 -0.000 3/14700 600.0 0.088 0.088 0.076 0.000 -0.000 -0.000 3/14700 610.0 0.086 0.086 0.075 0.000 -0.000 -0.000 3/14700 620.0 0.085 0.085 0.074 0.000 -0.000 -0.000 3/14700 630.0 0.084 0.084 0.073 0.000 -0.000 -0.000 3/14700 640.0 0.082 0.082 0.071 0.000 -0.000 -0.000 3/14700 650.0 0.081 0.081 0.070 0.000 -0.000 -0.000 3/14700 660.0 0.080 0.080 0.069 0.000 -0.000 -0.000 3/14700 670.0 0.079 0.079 0.068 0.000 -0.000 -0.000 3/14700 680.0 0.078 0.078 0.067 0.000 -0.000 -0.000 3/14700 690.0 0.077 0.077 0.066 0.000 -0.000 -0.000 3/14700 700.0 0.076 0.076 0.065 0.000 -0.000 -0.000 3/14700 710.0 0.074 0.074 0.064 0.000 -0.000 -0.000 3/14700 720.0 0.073 0.073 0.064 0.000 -0.000 -0.000 3/14700 730.0 0.072 0.072 0.063 0.000 -0.000 -0.000 3/14700 740.0 0.072 0.072 0.062 0.000 -0.000 -0.000 3/14700 750.0 0.071 0.071 0.061 0.000 -0.000 -0.000 3/14700 760.0 0.070 0.070 0.060 0.000 -0.000 -0.000 3/14700 770.0 0.069 0.069 0.059 0.000 -0.000 -0.000 3/14700 780.0 0.068 0.068 0.059 0.000 -0.000 -0.000 3/14700 790.0 0.067 0.067 0.058 0.000 -0.000 -0.000 3/14700 800.0 0.066 0.066 0.057 0.000 -0.000 -0.000 3/14700 810.0 0.066 0.066 0.057 0.000 -0.000 -0.000 3/14700 820.0 0.065 0.065 0.056 0.000 -0.000 -0.000 3/14700 830.0 0.064 0.064 0.055 0.000 -0.000 -0.000 3/14700 840.0 0.063 0.063 0.055 0.000 -0.000 -0.000 3/14700 850.0 0.062 0.062 0.054 0.000 -0.000 -0.000 3/14700 860.0 0.062 0.062 0.053 0.000 -0.000 -0.000 3/14700 870.0 0.061 0.061 0.053 0.000 -0.000 -0.000 3/14700 880.0 0.060 0.060 0.052 0.000 -0.000 -0.000 3/14700 890.0 0.060 0.060 0.051 0.000 -0.000 -0.000 3/14700 900.0 0.059 0.059 0.051 0.000 -0.000 -0.000 3/14700 910.0 0.058 0.058 0.050 0.000 -0.000 -0.000 3/14700 920.0 0.058 0.058 0.050 0.000 -0.000 -0.000 3/14700 930.0 0.057 0.057 0.049 0.000 -0.000 -0.000 3/14700 940.0 0.057 0.057 0.049 0.000 -0.000 -0.000 3/14700 950.0 0.056 0.056 0.048 0.000 -0.000 -0.000 3/14700 960.0 0.055 0.055 0.048 0.000 -0.000 -0.000 3/14700 970.0 0.055 0.055 0.047 0.000 -0.000 -0.000 3/14700 980.0 0.054 0.054 0.047 0.000 -0.000 -0.000 3/14700 990.0 0.054 0.054 0.046 0.000 -0.000 -0.000 3/14700 1000.0 0.053 0.053 0.046 0.000 -0.000 -0.000 3/14700 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:47:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|