----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:38:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.683712640000000 5.683712640000000 b 5.683712640000000 0.000000000000000 5.683712640000000 c 5.683712640000000 5.683712640000000 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 *3 Se 0.38096108008337 0.85711675974988 0.38096108008337 78.960 4 Se 0.39288324025012 0.86903891991663 0.86903891991663 78.960 5 Se 0.86903891991663 0.39288324025012 0.86903891991663 78.960 6 Se 0.38096108008337 0.38096108008337 0.85711675974988 78.960 7 Se 0.85711675974988 0.38096108008337 0.38096108008337 78.960 8 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 9 Se 0.86903891991663 0.86903891991663 0.39288324025012 78.960 10 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 *11 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.367425280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367425280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367425280000001 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 Se 0.11903891991663 0.88096108008337 0.61903891991663 78.960 > 3 10 Se 0.36903891991663 0.13096108008337 0.63096108008337 78.960 > 4 11 Se 0.13096108008337 0.36903891991663 0.63096108008337 78.960 > 5 12 Se 0.61903891991663 0.11903891991663 0.88096108008337 78.960 > 6 13 Se 0.88096108008337 0.11903891991663 0.61903891991663 78.960 > 7 14 Se 0.36903891991663 0.36903891991663 0.86903891991663 78.960 > 8 15 Se 0.13096108008337 0.13096108008337 0.86903891991663 78.960 > 9 16 Se 0.38096108008337 0.88096108008337 0.88096108008337 78.960 > 10 17 Se 0.11903891991663 0.38096108008337 0.11903891991663 78.960 > 3 18 Se 0.36903891991663 0.63096108008337 0.13096108008337 78.960 > 4 19 Se 0.13096108008337 0.86903891991663 0.13096108008337 78.960 > 5 20 Se 0.61903891991663 0.61903891991663 0.38096108008337 78.960 > 6 21 Se 0.88096108008337 0.61903891991663 0.11903891991663 78.960 > 7 22 Se 0.36903891991663 0.86903891991663 0.36903891991663 78.960 > 8 23 Se 0.13096108008337 0.63096108008337 0.36903891991663 78.960 > 9 24 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 > 10 25 Se 0.61903891991663 0.88096108008337 0.11903891991663 78.960 > 3 26 Se 0.86903891991663 0.13096108008337 0.13096108008337 78.960 > 4 27 Se 0.63096108008337 0.36903891991663 0.13096108008337 78.960 > 5 28 Se 0.11903891991663 0.11903891991663 0.38096108008337 78.960 > 6 29 Se 0.38096108008337 0.11903891991663 0.11903891991663 78.960 > 7 30 Se 0.86903891991663 0.36903891991663 0.36903891991663 78.960 > 8 31 Se 0.63096108008337 0.13096108008337 0.36903891991663 78.960 > 9 32 Se 0.88096108008337 0.88096108008337 0.38096108008337 78.960 > 10 33 Se 0.61903891991663 0.38096108008337 0.61903891991663 78.960 > 3 34 Se 0.86903891991663 0.63096108008337 0.63096108008337 78.960 > 4 35 Se 0.63096108008337 0.86903891991663 0.63096108008337 78.960 > 5 36 Se 0.11903891991663 0.61903891991663 0.88096108008337 78.960 > 6 37 Se 0.38096108008337 0.61903891991663 0.61903891991663 78.960 > 7 38 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 > 8 39 Se 0.63096108008337 0.63096108008337 0.86903891991663 78.960 > 9 40 Se 0.88096108008337 0.38096108008337 0.88096108008337 78.960 > 10 *41 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 11 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 12 43 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 13 44 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 14 45 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 11 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 12 47 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 13 48 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 14 49 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 11 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 12 51 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 13 52 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 14 53 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 11 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 12 55 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 13 56 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.367425280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367425280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367425280000001 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 Se 0.11903891991663 0.88096108008337 0.61903891991663 78.960 > 3 10 Se 0.36903891991663 0.13096108008337 0.63096108008337 78.960 > 4 11 Se 0.13096108008337 0.36903891991663 0.63096108008337 78.960 > 5 12 Se 0.61903891991663 0.11903891991663 0.88096108008337 78.960 > 6 13 Se 0.88096108008337 0.11903891991663 0.61903891991663 78.960 > 7 14 Se 0.36903891991663 0.36903891991663 0.86903891991663 78.960 > 8 15 Se 0.13096108008337 0.13096108008337 0.86903891991663 78.960 > 9 16 Se 0.38096108008337 0.88096108008337 0.88096108008337 78.960 > 10 17 Se 0.11903891991663 0.38096108008337 0.11903891991663 78.960 > 3 18 Se 0.36903891991663 0.63096108008337 0.13096108008337 78.960 > 4 19 Se 0.13096108008337 0.86903891991663 0.13096108008337 78.960 > 5 20 Se 0.61903891991663 0.61903891991663 0.38096108008337 78.960 > 6 21 Se 0.88096108008337 0.61903891991663 0.11903891991663 78.960 > 7 22 Se 0.36903891991663 0.86903891991663 0.36903891991663 78.960 > 8 23 Se 0.13096108008337 0.63096108008337 0.36903891991663 78.960 > 9 24 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 > 10 25 Se 0.61903891991663 0.88096108008337 0.11903891991663 78.960 > 3 26 Se 0.86903891991663 0.13096108008337 0.13096108008337 78.960 > 4 27 Se 0.63096108008337 0.36903891991663 0.13096108008337 78.960 > 5 28 Se 0.11903891991663 0.11903891991663 0.38096108008337 78.960 > 6 29 Se 0.38096108008337 0.11903891991663 0.11903891991663 78.960 > 7 30 Se 0.86903891991663 0.36903891991663 0.36903891991663 78.960 > 8 31 Se 0.63096108008337 0.13096108008337 0.36903891991663 78.960 > 9 32 Se 0.88096108008337 0.88096108008337 0.38096108008337 78.960 > 10 33 Se 0.61903891991663 0.38096108008337 0.61903891991663 78.960 > 3 34 Se 0.86903891991663 0.63096108008337 0.63096108008337 78.960 > 4 35 Se 0.63096108008337 0.86903891991663 0.63096108008337 78.960 > 5 36 Se 0.11903891991663 0.61903891991663 0.88096108008337 78.960 > 6 37 Se 0.38096108008337 0.61903891991663 0.61903891991663 78.960 > 7 38 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 > 8 39 Se 0.63096108008337 0.63096108008337 0.86903891991663 78.960 > 9 40 Se 0.88096108008337 0.38096108008337 0.88096108008337 78.960 > 10 *41 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 11 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 12 43 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 13 44 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 14 45 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 11 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 12 47 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 13 48 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 14 49 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 11 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 12 51 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 13 52 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 14 53 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 11 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 12 55 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 13 56 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 -------------------------- Born effective charges -------------------------- 1 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 2 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 3 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 4 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 5 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 6 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 7 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 8 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 9 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 10 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 11 Lu 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 12 Lu 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 13 Lu 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 14 Lu 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:38:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.683712640000000 5.683712640000000 b 5.683712640000000 0.000000000000000 5.683712640000000 c 5.683712640000000 5.683712640000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 Se 0.38096108008337 0.85711675974988 0.38096108008337 78.960 4 Se 0.39288324025012 0.86903891991663 0.86903891991663 78.960 5 Se 0.86903891991663 0.39288324025012 0.86903891991663 78.960 6 Se 0.38096108008337 0.38096108008337 0.85711675974988 78.960 7 Se 0.85711675974988 0.38096108008337 0.38096108008337 78.960 8 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 9 Se 0.86903891991663 0.86903891991663 0.39288324025012 78.960 10 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 11 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367425280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367425280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367425280000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 Se 0.11903891991663 0.88096108008337 0.61903891991663 78.960 > 9 10 Se 0.36903891991663 0.13096108008337 0.63096108008337 78.960 > 10 11 Se 0.13096108008337 0.36903891991663 0.63096108008337 78.960 > 11 12 Se 0.61903891991663 0.11903891991663 0.88096108008337 78.960 > 12 13 Se 0.88096108008337 0.11903891991663 0.61903891991663 78.960 > 13 14 Se 0.36903891991663 0.36903891991663 0.86903891991663 78.960 > 14 15 Se 0.13096108008337 0.13096108008337 0.86903891991663 78.960 > 15 16 Se 0.38096108008337 0.88096108008337 0.88096108008337 78.960 > 16 17 Se 0.11903891991663 0.38096108008337 0.11903891991663 78.960 > 9 18 Se 0.36903891991663 0.63096108008337 0.13096108008337 78.960 > 10 19 Se 0.13096108008337 0.86903891991663 0.13096108008337 78.960 > 11 20 Se 0.61903891991663 0.61903891991663 0.38096108008337 78.960 > 12 21 Se 0.88096108008337 0.61903891991663 0.11903891991663 78.960 > 13 22 Se 0.36903891991663 0.86903891991663 0.36903891991663 78.960 > 14 23 Se 0.13096108008337 0.63096108008337 0.36903891991663 78.960 > 15 24 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 > 16 25 Se 0.61903891991663 0.88096108008337 0.11903891991663 78.960 > 9 26 Se 0.86903891991663 0.13096108008337 0.13096108008337 78.960 > 10 27 Se 0.63096108008337 0.36903891991663 0.13096108008337 78.960 > 11 28 Se 0.11903891991663 0.11903891991663 0.38096108008337 78.960 > 12 29 Se 0.38096108008337 0.11903891991663 0.11903891991663 78.960 > 13 30 Se 0.86903891991663 0.36903891991663 0.36903891991663 78.960 > 14 31 Se 0.63096108008337 0.13096108008337 0.36903891991663 78.960 > 15 32 Se 0.88096108008337 0.88096108008337 0.38096108008337 78.960 > 16 33 Se 0.61903891991663 0.38096108008337 0.61903891991663 78.960 > 9 34 Se 0.86903891991663 0.63096108008337 0.63096108008337 78.960 > 10 35 Se 0.63096108008337 0.86903891991663 0.63096108008337 78.960 > 11 36 Se 0.11903891991663 0.61903891991663 0.88096108008337 78.960 > 12 37 Se 0.38096108008337 0.61903891991663 0.61903891991663 78.960 > 13 38 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 > 14 39 Se 0.63096108008337 0.63096108008337 0.86903891991663 78.960 > 15 40 Se 0.88096108008337 0.38096108008337 0.88096108008337 78.960 > 16 41 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 41 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 42 43 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 43 44 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 44 45 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 41 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 42 47 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 43 48 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 44 49 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 41 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 42 51 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 43 52 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 44 53 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 41 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 42 55 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 43 56 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 -------------------------- Born effective charges -------------------------- 1 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 2 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 3 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 4 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 5 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 6 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 7 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 8 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 9 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 10 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 11 Lu 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 12 Lu 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 13 Lu 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 14 Lu 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:38:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.683712640000000 5.683712640000000 b 5.683712640000000 0.000000000000000 5.683712640000000 c 5.683712640000000 5.683712640000000 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 Se 0.38096108008337 0.85711675974988 0.38096108008337 78.960 4 Se 0.39288324025012 0.86903891991663 0.86903891991663 78.960 5 Se 0.86903891991663 0.39288324025012 0.86903891991663 78.960 6 Se 0.38096108008337 0.38096108008337 0.85711675974988 78.960 7 Se 0.85711675974988 0.38096108008337 0.38096108008337 78.960 8 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 9 Se 0.86903891991663 0.86903891991663 0.39288324025012 78.960 10 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 11 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 13 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.367425280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.367425280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.367425280000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 Se 0.11903891991663 0.88096108008337 0.61903891991663 78.960 > 9 10 Se 0.36903891991663 0.13096108008337 0.63096108008337 78.960 > 10 11 Se 0.13096108008337 0.36903891991663 0.63096108008337 78.960 > 11 12 Se 0.61903891991663 0.11903891991663 0.88096108008337 78.960 > 12 13 Se 0.88096108008337 0.11903891991663 0.61903891991663 78.960 > 13 14 Se 0.36903891991663 0.36903891991663 0.86903891991663 78.960 > 14 15 Se 0.13096108008337 0.13096108008337 0.86903891991663 78.960 > 15 16 Se 0.38096108008337 0.88096108008337 0.88096108008337 78.960 > 16 17 Se 0.11903891991663 0.38096108008337 0.11903891991663 78.960 > 9 18 Se 0.36903891991663 0.63096108008337 0.13096108008337 78.960 > 10 19 Se 0.13096108008337 0.86903891991663 0.13096108008337 78.960 > 11 20 Se 0.61903891991663 0.61903891991663 0.38096108008337 78.960 > 12 21 Se 0.88096108008337 0.61903891991663 0.11903891991663 78.960 > 13 22 Se 0.36903891991663 0.86903891991663 0.36903891991663 78.960 > 14 23 Se 0.13096108008337 0.63096108008337 0.36903891991663 78.960 > 15 24 Se 0.38096108008337 0.38096108008337 0.38096108008337 78.960 > 16 25 Se 0.61903891991663 0.88096108008337 0.11903891991663 78.960 > 9 26 Se 0.86903891991663 0.13096108008337 0.13096108008337 78.960 > 10 27 Se 0.63096108008337 0.36903891991663 0.13096108008337 78.960 > 11 28 Se 0.11903891991663 0.11903891991663 0.38096108008337 78.960 > 12 29 Se 0.38096108008337 0.11903891991663 0.11903891991663 78.960 > 13 30 Se 0.86903891991663 0.36903891991663 0.36903891991663 78.960 > 14 31 Se 0.63096108008337 0.13096108008337 0.36903891991663 78.960 > 15 32 Se 0.88096108008337 0.88096108008337 0.38096108008337 78.960 > 16 33 Se 0.61903891991663 0.38096108008337 0.61903891991663 78.960 > 9 34 Se 0.86903891991663 0.63096108008337 0.63096108008337 78.960 > 10 35 Se 0.63096108008337 0.86903891991663 0.63096108008337 78.960 > 11 36 Se 0.11903891991663 0.61903891991663 0.88096108008337 78.960 > 12 37 Se 0.38096108008337 0.61903891991663 0.61903891991663 78.960 > 13 38 Se 0.86903891991663 0.86903891991663 0.86903891991663 78.960 > 14 39 Se 0.63096108008337 0.63096108008337 0.86903891991663 78.960 > 15 40 Se 0.88096108008337 0.38096108008337 0.88096108008337 78.960 > 16 41 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 41 42 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 42 43 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 43 44 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 44 45 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 41 46 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 42 47 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 43 48 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 44 49 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 41 50 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 42 51 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 43 52 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 44 53 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 41 54 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 42 55 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 43 56 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 0.0000000 0.0000000 0.0000000 6.4468068 -------------------------- Born effective charges -------------------------- 1 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 2 Mg 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 0.0000000 0.0000000 0.0000000 2.4571525 3 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 4 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 5 Se -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 0.0704797 -0.0704797 0.0704797 -2.3992294 6 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 7 Se -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 8 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 9 Se -2.3992294 -0.0704797 0.0704797 -0.0704797 -2.3992294 0.0704797 0.0704797 0.0704797 -2.3992294 10 Se -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 -0.0704797 -0.0704797 -0.0704797 -2.3992294 11 Lu 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 12 Lu 3.5698826 0.7120377 -0.7120377 0.7120377 3.5698826 -0.7120377 -0.7120377 -0.7120377 3.5698826 13 Lu 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 0.7120377 0.7120377 0.7120377 3.5698826 14 Lu 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 -0.7120377 0.7120377 -0.7120377 3.5698826 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) 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 ... [ 8 8 8 ] 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: 0.58, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 29 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 1.201 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 -0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.972 ( -0.000 0.000 0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 2.048 ( 0.000 -0.000 -0.000) 0.000 2.048 ( -0.000 0.000 -0.000) 0.000 2.048 ( 0.000 0.000 -0.000) 0.000 3.690 ( 0.000 0.000 -0.000) 0.000 3.690 ( -0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 -0.000) 0.000 3.778 ( 0.000 -0.000 -0.000) 0.000 3.778 ( -0.000 -0.000 0.000) 0.000 3.853 ( -0.000 -0.000 0.000) 0.000 3.853 ( 0.000 0.000 -0.000) 0.000 3.853 ( -0.000 -0.000 -0.000) 0.000 3.894 ( -0.000 0.000 -0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 -0.000) 0.000 4.124 ( 0.000 -0.000 0.000) 0.000 4.124 ( 0.000 -0.000 -0.000) 0.000 4.131 ( 0.000 0.000 -0.000) 0.000 4.628 ( -0.000 -0.000 0.000) 0.000 4.628 ( -0.000 0.000 0.000) 0.000 4.726 ( -0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 5.376 ( -0.000 -0.000 -0.000) 0.000 5.376 ( 0.000 -0.000 0.000) 0.000 5.376 ( -0.000 0.000 -0.000) 0.000 6.099 ( 0.000 -0.000 -0.000) 0.000 6.138 ( -0.000 -0.000 0.000) 0.000 7.622 ( -0.000 0.000 -0.000) 0.000 7.622 ( -0.000 -0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 -0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -9.698 9.698 9.698) 16.798 0.331 ( -9.698 9.698 9.698) 16.798 0.722 ( -21.248 21.248 21.248) 36.803 1.208 ( -0.400 0.400 0.400) 0.694 1.237 ( -1.978 1.978 1.978) 3.426 1.237 ( -1.978 1.978 1.978) 3.426 1.943 ( 1.679 -1.679 -1.679) 2.907 1.943 ( 1.679 -1.679 -1.679) 2.907 2.055 ( -0.503 0.503 0.503) 0.870 2.055 ( -0.503 0.503 0.503) 0.870 2.097 ( -2.537 2.537 2.537) 4.394 3.659 ( 9.047 -9.047 -9.047) 15.669 3.678 ( 1.765 -1.765 -1.765) 3.057 3.678 ( 1.765 -1.765 -1.765) 3.057 3.709 ( -1.141 1.141 1.141) 1.976 3.747 ( -0.387 0.387 0.387) 0.671 3.747 ( -0.387 0.387 0.387) 0.671 3.883 ( -2.038 2.038 2.038) 3.530 3.883 ( -2.038 2.038 2.038) 3.530 3.967 ( -2.663 2.663 2.663) 4.612 3.967 ( -2.663 2.663 2.663) 4.612 4.125 ( -0.087 0.087 0.087) 0.150 4.168 ( -2.862 2.862 2.862) 4.957 4.168 ( -2.862 2.862 2.862) 4.957 4.268 ( -5.341 5.341 5.341) 9.251 4.616 ( 0.690 -0.690 -0.690) 1.196 4.616 ( 0.690 -0.690 -0.690) 1.196 4.704 ( 0.878 -0.878 -0.878) 1.520 4.711 ( 0.902 -0.902 -0.902) 1.562 4.711 ( 0.902 -0.902 -0.902) 1.562 4.870 ( -0.995 0.995 0.995) 1.723 5.344 ( 1.936 -1.936 -1.936) 3.353 5.344 ( 1.936 -1.936 -1.936) 3.353 5.444 ( 3.932 -3.932 -3.932) 6.811 6.068 ( 1.832 -1.832 -1.832) 3.172 6.192 ( -2.729 2.729 2.729) 4.726 7.619 ( 0.165 -0.165 -0.165) 0.285 7.619 ( 0.165 -0.165 -0.165) 0.285 7.870 ( 0.990 -0.990 -0.990) 1.715 7.870 ( 0.990 -0.990 -0.990) 1.715 7.891 ( -0.271 0.271 0.271) 0.470 8.599 ( 0.948 -0.948 -0.948) 1.642 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -8.265 8.265 8.265) 14.315 0.630 ( -8.265 8.265 8.265) 14.315 1.225 ( -0.567 0.567 0.567) 0.981 1.313 ( -2.307 2.307 2.307) 3.996 1.313 ( -2.307 2.307 2.307) 3.996 1.383 ( -18.586 18.586 18.586) 32.192 1.870 ( 2.559 -2.559 -2.559) 4.432 1.870 ( 2.559 -2.559 -2.559) 4.432 2.080 ( -0.959 0.959 0.959) 1.661 2.080 ( -0.959 0.959 0.959) 1.661 2.212 ( -4.201 4.201 4.201) 7.276 3.318 ( 11.316 -11.316 -11.316) 19.600 3.609 ( 1.801 -1.801 -1.801) 3.120 3.609 ( 1.801 -1.801 -1.801) 3.120 3.758 ( -1.639 1.639 1.639) 2.838 3.787 ( -1.449 1.449 1.449) 2.510 3.787 ( -1.449 1.449 1.449) 2.510 3.977 ( -3.356 3.356 3.356) 5.813 3.977 ( -3.356 3.356 3.356) 5.813 4.031 ( -1.266 1.266 1.266) 2.193 4.031 ( -1.266 1.266 1.266) 2.193 4.128 ( -0.078 0.078 0.078) 0.135 4.310 ( -5.347 5.347 5.347) 9.261 4.310 ( -5.347 5.347 5.347) 9.261 4.385 ( -1.078 1.078 1.078) 1.867 4.585 ( 1.117 -1.117 -1.117) 1.935 4.585 ( 1.117 -1.117 -1.117) 1.935 4.672 ( 1.305 -1.305 -1.305) 2.260 4.672 ( 1.305 -1.305 -1.305) 2.260 4.712 ( -1.803 1.803 1.803) 3.123 4.919 ( -2.081 2.081 2.081) 3.604 5.251 ( 3.662 -3.662 -3.662) 6.343 5.251 ( 3.662 -3.662 -3.662) 6.343 5.296 ( 4.605 -4.605 -4.605) 7.977 5.982 ( 3.239 -3.239 -3.239) 5.611 6.284 ( -2.505 2.505 2.505) 4.338 7.614 ( 0.080 -0.080 -0.080) 0.139 7.614 ( 0.080 -0.080 -0.080) 0.139 7.826 ( 1.548 -1.548 -1.548) 2.680 7.826 ( 1.548 -1.548 -1.548) 2.680 7.903 ( -0.448 0.448 0.448) 0.777 8.559 ( 1.322 -1.322 -1.322) 2.289 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -5.549 5.549 5.549) 9.612 0.863 ( -5.549 5.549 5.549) 9.612 1.242 ( -0.400 0.400 0.400) 0.693 1.366 ( -0.705 0.705 0.705) 1.221 1.366 ( -0.705 0.705 0.705) 1.221 1.792 ( 1.832 -1.832 -1.832) 3.174 1.792 ( 1.832 -1.832 -1.832) 3.174 1.937 ( -14.937 14.937 14.937) 25.872 2.112 ( -0.832 0.832 0.832) 1.442 2.112 ( -0.832 0.832 0.832) 1.442 2.346 ( -3.252 3.252 3.252) 5.633 2.932 ( 11.656 -11.656 -11.656) 20.188 3.568 ( 0.720 -0.720 -0.720) 1.247 3.568 ( 0.720 -0.720 -0.720) 1.247 3.807 ( -1.192 1.192 1.192) 2.064 3.828 ( -0.919 0.919 0.919) 1.591 3.828 ( -0.919 0.919 0.919) 1.591 4.057 ( -0.494 0.494 0.494) 0.856 4.057 ( -0.494 0.494 0.494) 0.856 4.083 ( -2.641 2.641 2.641) 4.575 4.083 ( -2.641 2.641 2.641) 4.575 4.130 ( -0.009 0.009 0.009) 0.016 4.366 ( 1.289 -1.289 -1.289) 2.232 4.474 ( -3.285 3.285 3.285) 5.689 4.474 ( -3.285 3.285 3.285) 5.689 4.553 ( 0.479 -0.479 -0.479) 0.830 4.553 ( 0.479 -0.479 -0.479) 0.830 4.648 ( -0.633 0.633 0.633) 1.096 4.648 ( -0.633 0.633 0.633) 1.096 4.793 ( -2.502 2.502 2.502) 4.334 4.990 ( -1.048 1.048 1.048) 1.815 5.113 ( 4.408 -4.408 -4.408) 7.634 5.113 ( 4.408 -4.408 -4.408) 7.634 5.178 ( 1.631 -1.631 -1.631) 2.826 5.869 ( 3.248 -3.248 -3.248) 5.625 6.347 ( -1.254 1.254 1.254) 2.172 7.616 ( -0.146 0.146 0.146) 0.252 7.616 ( -0.146 0.146 0.146) 0.252 7.776 ( 1.294 -1.294 -1.294) 2.241 7.776 ( 1.294 -1.294 -1.294) 2.241 7.918 ( -0.373 0.373 0.373) 0.646 8.520 ( 0.927 -0.927 -0.927) 1.606 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.000 0.000 0.000) 0.000 0.963 ( -0.000 0.000 0.000) 0.000 1.249 ( -0.000 0.000 0.000) 0.000 1.371 ( -0.000 0.000 0.000) 0.000 1.371 ( -0.000 0.000 0.000) 0.000 1.761 ( -0.000 0.000 0.000) 0.000 1.761 ( -0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.318 ( 0.000 -0.000 -0.000) 0.000 2.348 ( -0.000 0.000 0.000) 0.000 2.660 ( -0.000 0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 3.828 ( -0.000 0.000 0.000) 0.000 3.844 ( -0.000 0.000 0.000) 0.000 3.844 ( -0.000 0.000 0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.130 ( -0.000 0.000 0.000) 0.000 4.131 ( -0.000 0.000 0.000) 0.000 4.131 ( -0.000 0.000 0.000) 0.000 4.341 ( -0.000 0.000 0.000) 0.000 4.502 ( -0.000 0.000 0.000) 0.000 4.502 ( -0.000 0.000 0.000) 0.000 4.552 ( 0.000 -0.000 -0.000) 0.000 4.552 ( 0.000 -0.000 -0.000) 0.000 4.699 ( -0.000 0.000 0.000) 0.000 4.699 ( -0.000 0.000 0.000) 0.000 4.848 ( -0.000 0.000 0.000) 0.000 4.974 ( -0.000 0.000 0.000) 0.000 5.015 ( -0.000 0.000 0.000) 0.000 5.015 ( -0.000 0.000 0.000) 0.000 5.180 ( -0.000 0.000 0.000) 0.000 5.806 ( -0.000 0.000 0.000) 0.000 6.367 ( -0.000 0.000 0.000) 0.000 7.619 ( -0.000 0.000 0.000) 0.000 7.619 ( -0.000 0.000 0.000) 0.000 7.753 ( -0.000 0.000 0.000) 0.000 7.753 ( -0.000 0.000 0.000) 0.000 7.925 ( -0.000 0.000 0.000) 0.000 8.504 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 0.000 17.972) 17.972 0.413 ( 0.000 0.000 17.972) 17.972 0.795 ( 0.000 0.000 34.490) 34.490 1.230 ( 0.000 0.000 2.562) 2.562 1.230 ( 0.000 0.000 2.562) 2.562 1.251 ( 0.000 0.000 4.310) 4.310 1.923 ( -0.000 -0.000 -3.444) 3.444 1.954 ( -0.000 -0.000 -1.618) 1.618 2.055 ( 0.000 0.000 0.634) 0.634 2.055 ( 0.000 0.000 0.634) 0.634 2.122 ( 0.000 0.000 6.164) 6.164 3.689 ( -0.000 -0.000 -10.604) 10.604 3.691 ( 0.000 0.000 0.177) 0.177 3.717 ( 0.000 0.000 2.197) 2.197 3.717 ( 0.000 0.000 2.197) 2.197 3.770 ( -0.000 -0.000 -0.578) 0.578 3.807 ( 0.000 0.000 2.612) 2.612 3.812 ( -0.000 -0.000 -1.688) 1.688 3.812 ( -0.000 -0.000 -1.688) 1.688 3.955 ( 0.000 0.000 3.341) 3.341 3.955 ( 0.000 0.000 3.341) 3.341 4.157 ( 0.000 0.000 2.905) 2.905 4.166 ( 0.000 0.000 4.189) 4.189 4.166 ( 0.000 0.000 4.189) 4.189 4.325 ( 0.000 0.000 12.120) 12.120 4.607 ( -0.000 -0.000 -1.734) 1.734 4.620 ( -0.000 -0.000 -0.799) 0.799 4.688 ( -0.000 -0.000 -3.282) 3.282 4.688 ( -0.000 -0.000 -3.282) 3.282 4.727 ( 0.000 0.000 0.329) 0.329 4.871 ( 0.000 0.000 1.264) 1.264 5.326 ( -0.000 -0.000 -14.602) 14.602 5.371 ( -0.000 -0.000 -0.680) 0.680 5.371 ( -0.000 -0.000 -0.680) 0.680 6.059 ( -0.000 -0.000 -3.461) 3.461 6.191 ( 0.000 0.000 2.768) 2.768 7.618 ( -0.000 -0.000 -0.415) 0.415 7.618 ( -0.000 -0.000 -0.415) 0.415 7.850 ( -0.000 -0.000 -3.126) 3.126 7.850 ( -0.000 -0.000 -3.126) 3.126 7.925 ( 0.000 0.000 3.398) 3.398 8.604 ( -0.000 -0.000 -1.102) 1.102 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -3.212 3.212 16.423) 17.040 0.644 ( -3.598 3.598 14.657) 15.515 1.221 ( -4.785 4.785 11.057) 12.964 1.250 ( 0.785 -0.785 3.265) 3.448 1.329 ( -1.426 1.426 5.286) 5.657 1.350 ( -8.051 8.051 18.446) 21.677 1.872 ( 1.458 -1.458 -2.843) 3.511 1.904 ( 2.286 -2.286 -2.571) 4.131 2.072 ( -0.731 0.731 0.976) 1.422 2.080 ( -1.113 1.113 1.574) 2.226 2.211 ( -0.896 0.896 7.812) 7.914 3.423 ( 9.636 -9.636 -11.078) 17.562 3.671 ( 5.177 -5.177 2.575) 7.761 3.678 ( 2.456 -2.456 0.182) 3.478 3.722 ( -0.606 0.606 0.359) 0.929 3.774 ( -1.310 1.310 1.031) 2.120 3.826 ( -1.448 1.448 3.866) 4.375 3.868 ( -4.282 4.282 0.207) 6.060 3.917 ( -4.598 4.598 -0.346) 6.512 4.005 ( -1.365 1.365 1.738) 2.597 4.045 ( -3.092 3.092 3.278) 5.465 4.167 ( 1.375 -1.375 3.766) 4.238 4.249 ( -2.830 2.830 5.748) 7.004 4.279 ( -3.591 3.591 6.495) 8.244 4.430 ( 1.022 -1.022 4.656) 4.875 4.578 ( 0.460 -0.460 -2.625) 2.704 4.598 ( 0.847 -0.847 -1.326) 1.787 4.644 ( 0.179 -0.179 -3.993) 4.001 4.651 ( -0.279 0.279 -3.726) 3.747 4.750 ( -0.206 0.206 5.642) 5.650 4.885 ( -1.331 1.331 -1.828) 2.624 5.165 ( 0.030 -0.030 -11.009) 11.009 5.328 ( 2.820 -2.820 -1.668) 4.323 5.336 ( 2.422 -2.422 -3.016) 4.564 5.996 ( 1.650 -1.650 -4.355) 4.940 6.239 ( -2.391 2.391 0.176) 3.386 7.613 ( -0.064 0.064 -0.487) 0.495 7.621 ( -0.455 0.455 0.192) 0.672 7.806 ( 0.391 -0.391 -3.771) 3.811 7.813 ( -0.242 0.242 -3.765) 3.781 7.950 ( 1.636 -1.636 4.396) 4.968 8.568 ( 1.389 -1.389 -1.980) 2.789 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -3.372 3.372 10.111) 11.179 0.886 ( -2.625 2.625 14.735) 15.196 1.268 ( 0.924 -0.924 3.208) 3.464 1.323 ( -2.550 2.550 0.963) 3.732 1.401 ( 0.117 -0.117 4.092) 4.095 1.792 ( 0.207 -0.207 1.103) 1.141 1.815 ( 2.479 -2.479 -2.889) 4.543 1.845 ( -10.101 10.101 15.684) 21.214 2.103 ( -0.912 0.912 0.888) 1.566 2.129 ( -0.451 0.451 3.758) 3.812 2.319 ( -1.880 1.880 5.334) 5.960 3.063 ( 11.475 -11.475 -11.060) 19.639 3.613 ( 3.176 -3.176 3.961) 5.988 3.621 ( 2.582 -2.582 0.291) 3.663 3.755 ( -1.972 1.972 -0.297) 2.805 3.827 ( -1.581 1.581 2.016) 3.011 3.880 ( 0.900 -0.900 4.249) 4.436 3.967 ( -4.232 4.232 -0.492) 6.005 4.004 ( -3.685 3.685 -1.009) 5.308 4.047 ( -1.359 1.359 0.517) 1.991 4.126 ( -0.664 0.664 3.921) 4.032 4.185 ( 1.257 -1.257 4.935) 5.245 4.388 ( 1.054 -1.054 0.390) 1.541 4.415 ( -3.856 3.856 2.493) 5.996 4.445 ( -4.199 4.199 6.734) 8.979 4.545 ( -0.422 0.422 -2.117) 2.199 4.557 ( 1.054 -1.054 -1.824) 2.356 4.603 ( -0.484 0.484 -3.282) 3.352 4.603 ( -0.820 0.820 -5.398) 5.522 4.794 ( -0.051 0.051 -2.180) 2.181 4.932 ( -3.352 3.352 1.483) 4.968 5.099 ( 0.509 -0.509 -1.400) 1.574 5.213 ( 5.078 -5.078 -3.076) 7.813 5.224 ( 3.721 -3.721 -1.883) 5.590 5.899 ( 2.768 -2.768 -3.937) 5.552 6.286 ( -3.028 3.028 -2.706) 5.066 7.611 ( -0.289 0.289 -0.598) 0.724 7.640 ( -0.079 0.079 2.034) 2.037 7.759 ( 0.233 -0.233 -2.919) 2.937 7.782 ( -0.303 0.303 -2.952) 2.983 7.950 ( 2.385 -2.385 3.807) 5.086 8.513 ( 0.876 -0.876 -2.984) 3.231 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.112 0.112 4.228) 4.231 1.050 ( 1.707 -1.707 11.313) 11.568 1.278 ( 1.232 -1.232 2.741) 3.248 1.376 ( -1.178 1.178 1.759) 2.423 1.402 ( 2.093 -2.093 1.257) 3.216 1.734 ( 0.278 -0.278 -3.579) 3.600 1.759 ( 0.309 -0.309 -1.096) 1.179 2.123 ( -0.363 0.363 0.062) 0.516 2.148 ( -0.573 0.573 2.656) 2.777 2.268 ( -7.007 7.007 11.522) 15.197 2.385 ( 0.562 -0.562 1.733) 1.906 2.715 ( 8.333 -8.333 -7.019) 13.716 3.575 ( 1.611 -1.611 -0.280) 2.296 3.612 ( 1.936 -1.936 5.643) 6.273 3.791 ( -1.424 1.424 -0.433) 2.060 3.875 ( -0.372 0.372 2.390) 2.448 3.882 ( 1.960 -1.960 2.085) 3.469 4.026 ( -2.171 2.171 -1.451) 3.396 4.043 ( -1.056 1.056 -1.434) 2.070 4.076 ( -1.270 1.270 -0.595) 1.892 4.156 ( 0.936 -0.936 1.218) 1.800 4.217 ( 1.419 -1.419 5.483) 5.839 4.345 ( 0.538 -0.538 -0.788) 1.095 4.477 ( -1.441 1.441 -1.145) 2.338 4.503 ( 0.739 -0.739 -1.523) 1.847 4.510 ( -0.961 0.961 -5.669) 5.830 4.556 ( -0.218 0.218 0.944) 0.993 4.656 ( -4.473 4.473 2.627) 6.849 4.668 ( -1.712 1.712 -0.999) 2.619 4.765 ( -4.168 4.168 -4.165) 7.217 4.955 ( 0.545 -0.545 -2.698) 2.805 5.053 ( 4.942 -4.942 -4.321) 8.216 5.077 ( 1.759 -1.759 4.697) 5.315 5.205 ( 0.410 -0.410 3.037) 3.092 5.816 ( 1.359 -1.359 -1.021) 2.176 6.310 ( -2.664 2.664 -4.320) 5.732 7.609 ( -0.339 0.339 -1.191) 1.284 7.666 ( 0.748 -0.748 3.840) 3.983 7.743 ( -0.582 0.582 -0.560) 0.996 7.760 ( 0.294 -0.294 -1.012) 1.094 7.934 ( 1.662 -1.662 1.553) 2.818 8.475 ( -0.710 0.710 -3.098) 3.257 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 5.541 -5.541 -1.635) 8.005 1.033 ( 8.007 -8.007 5.612) 12.638 1.273 ( 1.512 -1.512 2.063) 2.971 1.366 ( 1.312 -1.312 -0.734) 1.995 1.406 ( 1.155 -1.155 1.841) 2.461 1.730 ( -3.395 3.395 -2.598) 5.459 1.771 ( -1.374 1.374 0.795) 2.100 2.118 ( 0.468 -0.468 -0.683) 0.951 2.153 ( 2.026 -2.026 2.441) 3.764 2.162 ( 14.986 -14.986 -6.081) 22.048 2.355 ( 1.010 -1.010 -3.530) 3.808 2.807 ( -10.355 10.355 9.394) 17.399 3.547 ( 0.285 -0.285 -0.750) 0.851 3.642 ( 1.689 -1.689 6.875) 7.278 3.798 ( 0.151 -0.151 -0.936) 0.960 3.850 ( 2.128 -2.128 0.832) 3.122 3.890 ( 1.314 -1.314 2.235) 2.907 4.025 ( 0.377 -0.377 -3.203) 3.247 4.036 ( -0.515 0.515 -2.018) 2.146 4.090 ( -0.513 0.513 -0.469) 0.864 4.105 ( 2.614 -2.614 -2.606) 4.523 4.221 ( 3.104 -3.104 4.118) 6.019 4.355 ( -1.135 1.135 1.120) 1.957 4.479 ( 0.088 -0.088 -1.720) 1.724 4.492 ( -0.804 0.804 -2.296) 2.562 4.519 ( -2.630 2.630 -0.748) 3.794 4.550 ( 1.440 -1.440 -10.031) 10.236 4.572 ( 0.146 -0.146 1.321) 1.337 4.699 ( 2.979 -2.979 0.052) 4.213 4.832 ( 0.131 -0.131 1.036) 1.053 4.964 ( -1.564 1.564 -1.201) 2.516 4.993 ( -4.236 4.236 -1.703) 6.228 5.133 ( -1.986 1.986 5.669) 6.327 5.194 ( 1.730 -1.730 0.920) 2.614 5.839 ( -2.218 2.218 2.714) 4.147 6.309 ( -1.598 1.598 -4.359) 4.910 7.603 ( -0.383 0.383 -1.075) 1.203 7.680 ( 2.363 -2.363 4.360) 5.494 7.753 ( -0.390 0.390 0.052) 0.555 7.770 ( -1.378 1.378 1.087) 2.232 7.917 ( 0.361 -0.361 -0.439) 0.673 8.480 ( -2.166 2.166 -1.903) 3.606 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 8.906 -8.906 -3.259) 13.010 0.853 ( 11.609 -11.609 2.118) 16.553 1.259 ( 1.644 -1.644 1.715) 2.890 1.316 ( 1.736 -1.736 -2.478) 3.488 1.347 ( 3.544 -3.544 -2.925) 5.803 1.702 ( 18.851 -18.851 -4.052) 26.966 1.822 ( -3.544 3.544 0.096) 5.013 1.827 ( -2.482 2.482 1.011) 3.652 2.094 ( 0.959 -0.959 -0.591) 1.480 2.121 ( 2.610 -2.610 1.260) 3.900 2.259 ( 3.315 -3.315 -3.410) 5.797 3.158 ( -12.379 12.379 6.679) 18.738 3.553 ( -1.573 1.573 -0.449) 2.269 3.688 ( 1.296 -1.296 7.308) 7.534 3.768 ( 1.349 -1.349 -1.109) 2.206 3.813 ( 1.879 -1.879 0.463) 2.697 3.864 ( 2.881 -2.881 1.375) 4.300 3.944 ( 2.357 -2.357 -5.253) 6.222 4.007 ( 1.055 -1.055 -1.971) 2.472 4.018 ( 1.648 -1.648 -3.881) 4.526 4.086 ( 0.885 -0.885 0.183) 1.265 4.185 ( 3.192 -3.192 2.776) 5.300 4.351 ( 4.571 -4.571 -4.505) 7.879 4.392 ( 6.067 -6.067 -3.010) 9.093 4.407 ( -0.972 0.972 1.127) 1.777 4.565 ( -2.540 2.540 0.010) 3.593 4.568 ( -0.330 0.330 0.368) 0.594 4.576 ( -3.970 3.970 -1.938) 5.940 4.672 ( -0.808 0.808 0.765) 1.375 4.801 ( 4.903 -4.903 2.311) 7.309 4.918 ( 0.641 -0.641 -3.992) 4.093 5.122 ( -6.675 6.675 -0.048) 9.440 5.209 ( -2.580 2.580 1.397) 3.906 5.270 ( -3.884 3.884 3.671) 6.607 5.936 ( -3.456 3.456 2.228) 5.371 6.284 ( 0.283 -0.283 -2.882) 2.910 7.604 ( -0.478 0.478 -0.360) 0.766 7.660 ( 2.604 -2.604 2.531) 4.469 7.778 ( -1.745 1.745 -0.202) 2.475 7.817 ( -1.607 1.607 1.101) 2.525 7.910 ( -0.037 0.037 -0.293) 0.298 8.522 ( -2.583 2.583 -0.346) 3.669 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 10.671 -10.671 0.000) 15.092 0.589 ( 13.022 -13.022 0.000) 18.416 1.108 ( 19.532 -19.532 0.000) 27.623 1.238 ( 1.503 -1.503 0.000) 2.125 1.252 ( 1.919 -1.919 0.000) 2.714 1.327 ( 7.871 -7.871 0.000) 11.131 1.893 ( -2.824 2.824 -0.000) 3.994 1.909 ( -3.026 3.026 -0.000) 4.280 2.069 ( 0.906 -0.906 0.000) 1.281 2.076 ( 1.735 -1.735 0.000) 2.453 2.158 ( 3.910 -3.910 0.000) 5.530 3.469 ( -11.977 11.977 -0.000) 16.938 3.607 ( -3.362 3.362 -0.000) 4.755 3.717 ( 1.192 -1.192 0.000) 1.686 3.727 ( 1.501 -1.501 0.000) 2.122 3.784 ( 0.457 -0.457 0.000) 0.646 3.799 ( 3.394 -3.394 0.000) 4.800 3.867 ( 1.450 -1.450 0.000) 2.051 3.947 ( 1.677 -1.677 0.000) 2.372 3.955 ( 2.628 -2.628 0.000) 3.717 4.045 ( 3.124 -3.124 0.000) 4.419 4.150 ( 1.535 -1.535 0.000) 2.170 4.228 ( 3.995 -3.995 0.000) 5.649 4.228 ( 5.563 -5.563 0.000) 7.867 4.387 ( 4.516 -4.516 0.000) 6.386 4.593 ( -1.314 1.314 -0.000) 1.858 4.604 ( -1.121 1.121 -0.000) 1.586 4.649 ( -3.302 3.302 -0.000) 4.669 4.703 ( -1.065 1.065 -0.000) 1.506 4.715 ( 1.972 -1.972 0.000) 2.788 4.889 ( 0.886 -0.886 0.000) 1.253 5.256 ( -5.233 5.233 -0.000) 7.401 5.319 ( -6.171 6.171 -0.000) 8.727 5.353 ( -1.754 1.754 -0.000) 2.481 6.023 ( -3.100 3.100 -0.000) 4.384 6.237 ( 2.368 -2.368 0.000) 3.348 7.613 ( -0.404 0.404 -0.000) 0.571 7.631 ( 1.115 -1.115 0.000) 1.577 7.822 ( -2.291 2.291 -0.000) 3.240 7.856 ( -1.302 1.302 -0.000) 1.842 7.906 ( 0.408 -0.408 0.000) 0.577 8.573 ( -1.940 1.940 -0.000) 2.744 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 0.000 13.834) 13.834 0.769 ( 0.000 0.000 13.834) 13.834 1.309 ( 0.000 0.000 4.436) 4.436 1.309 ( 0.000 0.000 4.436) 4.436 1.377 ( 0.000 0.000 6.789) 6.789 1.476 ( 0.000 0.000 26.443) 26.443 1.880 ( 0.000 0.000 0.782) 0.782 1.900 ( -0.000 -0.000 -3.259) 3.259 2.073 ( 0.000 0.000 0.919) 0.919 2.073 ( 0.000 0.000 0.919) 0.919 2.326 ( 0.000 0.000 12.329) 12.329 3.441 ( -0.000 -0.000 -11.698) 11.698 3.698 ( 0.000 0.000 0.395) 0.395 3.737 ( -0.000 -0.000 -1.076) 1.076 3.737 ( -0.000 -0.000 -1.076) 1.076 3.755 ( -0.000 -0.000 -0.732) 0.732 3.830 ( 0.000 0.000 3.688) 3.688 3.830 ( 0.000 0.000 3.688) 3.688 3.888 ( 0.000 0.000 4.575) 4.575 4.011 ( 0.000 0.000 1.631) 1.631 4.011 ( 0.000 0.000 1.631) 1.631 4.242 ( 0.000 0.000 4.598) 4.598 4.312 ( 0.000 0.000 8.578) 8.578 4.312 ( 0.000 0.000 8.578) 8.578 4.475 ( -0.000 -0.000 -0.548) 0.548 4.544 ( -0.000 -0.000 -5.072) 5.072 4.591 ( -0.000 -0.000 -1.849) 1.849 4.597 ( -0.000 -0.000 -4.484) 4.484 4.597 ( -0.000 -0.000 -4.484) 4.484 4.790 ( -0.000 -0.000 -13.045) 13.045 4.839 ( 0.000 0.000 11.902) 11.902 5.085 ( -0.000 -0.000 -1.264) 1.264 5.334 ( -0.000 -0.000 -2.993) 2.993 5.334 ( -0.000 -0.000 -2.993) 2.993 5.960 ( -0.000 -0.000 -5.068) 5.068 6.199 ( -0.000 -0.000 -2.511) 2.511 7.603 ( -0.000 -0.000 -0.984) 0.984 7.603 ( -0.000 -0.000 -0.984) 0.984 7.766 ( -0.000 -0.000 -3.985) 3.985 7.766 ( -0.000 -0.000 -3.985) 3.985 8.031 ( 0.000 0.000 6.072) 6.072 8.562 ( -0.000 -0.000 -2.821) 2.821 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.572 1.572 9.807) 10.056 0.965 ( -4.674 4.674 11.605) 13.356 1.339 ( 1.293 -1.293 5.231) 5.541 1.343 ( 1.395 -1.395 4.908) 5.290 1.459 ( -0.076 0.076 6.258) 6.259 1.819 ( -6.473 6.473 15.198) 17.741 1.831 ( 2.232 -2.232 -3.971) 5.073 1.857 ( 3.083 -3.083 3.252) 5.439 2.092 ( -0.772 0.772 0.704) 1.299 2.131 ( -3.314 3.314 3.685) 5.962 2.436 ( 2.996 -2.996 12.187) 12.903 3.180 ( 9.531 -9.531 -10.921) 17.349 3.671 ( 2.011 -2.011 -0.754) 2.942 3.734 ( -0.244 0.244 0.475) 0.587 3.759 ( 3.504 -3.504 3.973) 6.351 3.779 ( -3.043 3.043 -0.085) 4.304 3.856 ( -5.493 5.493 0.931) 7.824 3.907 ( -2.395 2.395 2.981) 4.512 3.959 ( 0.259 -0.259 3.022) 3.044 4.030 ( -0.569 0.569 0.488) 0.942 4.095 ( -4.644 4.644 1.572) 6.753 4.275 ( 1.378 -1.378 5.494) 5.830 4.399 ( 0.653 -0.653 1.578) 1.829 4.419 ( 1.148 -1.148 -1.147) 1.988 4.447 ( -3.048 3.048 8.150) 9.219 4.492 ( -1.302 1.302 -2.958) 3.484 4.535 ( 1.047 -1.047 -6.583) 6.748 4.547 ( 0.516 -0.516 -3.279) 3.359 4.565 ( 0.138 -0.138 -2.540) 2.547 4.662 ( -2.603 2.603 -12.060) 12.609 4.983 ( 0.203 -0.203 11.329) 11.333 5.114 ( -0.359 0.359 3.953) 3.986 5.261 ( 2.896 -2.896 -4.440) 6.041 5.267 ( 2.173 -2.173 -3.201) 4.437 5.896 ( 1.020 -1.020 -4.062) 4.310 6.179 ( -2.127 2.127 -5.477) 6.249 7.592 ( -0.264 0.264 -1.480) 1.527 7.616 ( -2.090 2.090 -1.006) 3.122 7.728 ( -0.135 0.135 -2.752) 2.759 7.734 ( -0.616 0.616 -2.753) 2.887 8.075 ( 2.490 -2.490 6.721) 7.588 8.504 ( 1.588 -1.588 -3.982) 4.572 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.711 0.711 4.930) 5.031 1.202 ( -4.336 4.336 11.843) 13.337 1.358 ( 2.025 -2.025 4.510) 5.342 1.366 ( 1.014 -1.014 3.903) 4.158 1.483 ( 3.051 -3.051 2.953) 5.228 1.741 ( 4.524 -4.524 -3.982) 7.535 1.751 ( 0.800 -0.800 -2.644) 2.875 2.101 ( -5.818 5.818 5.120) 9.691 2.114 ( -0.597 0.597 0.094) 0.850 2.308 ( -4.626 4.626 10.913) 12.724 2.453 ( 4.167 -4.167 6.799) 8.997 2.844 ( 10.468 -10.468 -8.797) 17.221 3.614 ( 2.253 -2.253 -0.723) 3.267 3.743 ( 2.889 -2.889 6.644) 7.799 3.763 ( -1.388 1.388 0.726) 2.093 3.854 ( -3.048 3.048 0.599) 4.351 3.952 ( 2.035 -2.035 1.754) 3.370 3.979 ( -1.726 1.726 1.402) 2.814 3.983 ( -3.691 3.691 0.155) 5.221 4.046 ( -0.928 0.928 -0.500) 1.405 4.177 ( -0.548 0.548 0.722) 1.059 4.308 ( 1.260 -1.260 5.546) 5.825 4.322 ( 0.115 -0.115 -4.959) 4.962 4.385 ( -1.800 1.800 -8.238) 8.622 4.449 ( -0.046 0.046 -4.105) 4.105 4.497 ( 0.866 -0.866 -3.126) 3.357 4.543 ( -1.005 1.005 -1.946) 2.410 4.610 ( -3.859 3.859 2.769) 6.120 4.612 ( -3.568 3.568 7.552) 9.083 4.628 ( -3.555 3.555 -2.250) 5.508 4.985 ( 4.366 -4.366 -1.277) 6.306 5.113 ( 5.244 -5.244 -5.659) 9.329 5.160 ( 0.786 -0.786 4.914) 5.038 5.246 ( -0.027 0.027 2.955) 2.955 5.839 ( 1.427 -1.427 -0.549) 2.092 6.175 ( -3.672 3.672 -6.745) 8.513 7.582 ( -0.464 0.464 -1.696) 1.819 7.666 ( -2.982 2.982 -0.445) 4.241 7.718 ( -0.832 0.832 -0.781) 1.412 7.732 ( -0.817 0.817 -0.723) 1.362 8.066 ( 4.941 -4.941 6.285) 9.398 8.425 ( 0.524 -0.524 -4.853) 4.909 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 3.284 -3.284 0.862) 4.723 1.302 ( 8.158 -8.158 9.469) 14.925 1.351 ( 2.569 -2.569 3.435) 5.000 1.408 ( 3.489 -3.489 -1.098) 5.055 1.432 ( -2.772 2.772 3.453) 5.223 1.608 ( -1.046 1.046 -7.882) 8.019 1.747 ( -1.238 1.238 -0.064) 1.752 2.118 ( 0.045 -0.045 -0.325) 0.331 2.219 ( -1.426 1.426 3.335) 3.897 2.341 ( 4.520 -4.520 -0.566) 6.417 2.448 ( 11.342 -11.342 0.102) 16.040 2.677 ( -7.252 7.252 2.290) 10.509 3.562 ( 1.662 -1.662 -0.505) 2.404 3.769 ( 2.016 -2.016 7.141) 7.690 3.793 ( -0.537 0.537 0.266) 0.805 3.905 ( 2.307 -2.307 -1.097) 3.442 3.912 ( -1.248 1.248 0.878) 1.972 4.010 ( -0.536 0.536 -0.172) 0.777 4.024 ( 0.531 -0.531 1.584) 1.753 4.065 ( -1.247 1.247 -0.334) 1.794 4.128 ( 2.619 -2.619 -3.919) 5.392 4.314 ( -3.401 3.401 -2.550) 5.444 4.325 ( 2.405 -2.405 3.661) 4.997 4.360 ( -2.252 2.252 -4.408) 5.438 4.453 ( -0.201 0.201 -2.297) 2.315 4.463 ( -2.695 2.695 -0.387) 3.830 4.557 ( 3.007 -3.007 -3.378) 5.431 4.562 ( -1.580 1.580 -0.030) 2.235 4.765 ( -2.076 2.076 6.545) 7.173 4.818 ( -3.942 3.942 4.216) 6.989 4.894 ( -1.486 1.486 -2.615) 3.355 4.926 ( 4.011 -4.011 -6.786) 8.844 5.182 ( 1.608 -1.608 3.593) 4.252 5.243 ( 1.877 -1.877 -0.341) 2.676 5.838 ( -0.361 0.361 2.212) 2.270 6.196 ( -3.890 3.890 -4.445) 7.073 7.579 ( -0.620 0.620 -0.949) 1.292 7.727 ( -2.112 2.112 0.661) 3.059 7.743 ( -1.545 1.545 0.227) 2.197 7.744 ( -0.369 0.369 0.134) 0.539 7.995 ( 5.844 -5.844 3.002) 8.793 8.399 ( -2.244 2.244 -2.934) 4.322 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 7.584 -7.584 0.000) 10.725 1.128 ( 11.328 -11.328 0.000) 16.020 1.319 ( 2.376 -2.376 0.000) 3.360 1.338 ( 1.898 -1.898 0.000) 2.685 1.409 ( 3.349 -3.349 0.000) 4.736 1.695 ( -6.694 6.694 -0.000) 9.467 1.784 ( -1.900 1.900 -0.000) 2.687 2.098 ( 17.351 -17.351 0.000) 24.538 2.108 ( 0.612 -0.612 0.000) 0.865 2.213 ( 4.512 -4.512 0.000) 6.381 2.276 ( 0.314 -0.314 0.000) 0.444 2.927 ( -11.612 11.612 -0.000) 16.422 3.536 ( 0.304 -0.304 0.000) 0.430 3.787 ( 1.720 -1.720 0.000) 2.433 3.789 ( 0.848 -0.848 0.000) 1.199 3.835 ( 1.979 -1.979 0.000) 2.799 3.920 ( 1.127 -1.127 0.000) 1.594 4.004 ( 4.020 -4.020 0.000) 5.685 4.009 ( 0.237 -0.237 0.000) 0.335 4.025 ( 1.616 -1.616 0.000) 2.286 4.086 ( -0.638 0.638 -0.000) 0.903 4.277 ( 3.424 -3.424 0.000) 4.842 4.375 ( -1.847 1.847 -0.000) 2.613 4.407 ( -2.000 2.000 -0.000) 2.828 4.451 ( 0.267 -0.267 0.000) 0.377 4.454 ( 0.761 -0.761 0.000) 1.076 4.523 ( -2.574 2.574 -0.000) 3.640 4.590 ( 0.076 -0.076 0.000) 0.107 4.701 ( 5.301 -5.301 0.000) 7.497 4.856 ( -1.424 1.424 -0.000) 2.013 4.939 ( 2.297 -2.297 0.000) 3.249 4.967 ( -6.968 6.968 -0.000) 9.854 5.199 ( -2.949 2.949 -0.000) 4.170 5.204 ( 0.926 -0.926 0.000) 1.310 5.884 ( -2.385 2.385 -0.000) 3.373 6.243 ( -2.299 2.299 -0.000) 3.252 7.589 ( -0.664 0.664 -0.000) 0.939 7.742 ( 1.991 -1.991 0.000) 2.815 7.752 ( -0.537 0.537 -0.000) 0.759 7.784 ( -1.827 1.827 -0.000) 2.584 7.914 ( 1.731 -1.731 0.000) 2.448 8.450 ( -3.352 3.352 -0.000) 4.740 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 0.000 6.663) 6.663 0.998 ( 0.000 0.000 6.663) 6.663 1.415 ( 0.000 0.000 4.645) 4.645 1.415 ( 0.000 0.000 4.645) 4.645 1.534 ( 0.000 0.000 7.237) 7.237 1.810 ( -0.000 -0.000 -4.901) 4.901 1.923 ( 0.000 0.000 13.762) 13.762 1.969 ( 0.000 0.000 6.288) 6.288 2.088 ( 0.000 0.000 0.358) 0.358 2.088 ( 0.000 0.000 0.358) 0.358 2.636 ( 0.000 0.000 14.620) 14.620 3.181 ( -0.000 -0.000 -11.799) 11.799 3.707 ( -0.000 -0.000 -1.183) 1.183 3.707 ( -0.000 -0.000 -1.183) 1.183 3.709 ( 0.000 0.000 0.600) 0.600 3.739 ( -0.000 -0.000 -0.732) 0.732 3.924 ( 0.000 0.000 4.193) 4.193 3.924 ( 0.000 0.000 4.193) 4.193 3.999 ( 0.000 0.000 5.370) 5.370 4.027 ( -0.000 -0.000 -0.184) 0.184 4.027 ( -0.000 -0.000 -0.184) 0.184 4.350 ( 0.000 0.000 4.978) 4.978 4.351 ( -0.000 -0.000 -9.878) 9.878 4.424 ( -0.000 -0.000 -4.239) 4.239 4.470 ( -0.000 -0.000 -11.536) 11.536 4.471 ( 0.000 0.000 0.655) 0.655 4.471 ( 0.000 0.000 0.655) 0.655 4.536 ( -0.000 -0.000 -3.138) 3.138 4.553 ( 0.000 0.000 5.109) 5.109 4.553 ( 0.000 0.000 5.109) 5.109 5.127 ( 0.000 0.000 11.328) 11.328 5.164 ( 0.000 0.000 5.384) 5.384 5.240 ( -0.000 -0.000 -5.065) 5.065 5.240 ( -0.000 -0.000 -5.065) 5.065 5.866 ( -0.000 -0.000 -2.384) 2.384 6.084 ( -0.000 -0.000 -7.562) 7.562 7.571 ( -0.000 -0.000 -1.804) 1.804 7.571 ( -0.000 -0.000 -1.804) 1.804 7.700 ( -0.000 -0.000 -1.698) 1.698 7.700 ( -0.000 -0.000 -1.698) 1.698 8.182 ( 0.000 0.000 7.374) 7.374 8.476 ( -0.000 -0.000 -5.065) 5.065 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.731 0.731 2.916) 3.094 1.124 ( -6.169 6.169 3.124) 9.267 1.442 ( 1.369 -1.369 3.066) 3.626 1.465 ( -0.188 0.188 4.638) 4.646 1.592 ( 2.263 -2.263 5.524) 6.384 1.732 ( 1.109 -1.109 -4.749) 5.001 1.863 ( 8.930 -8.930 -0.288) 12.632 2.064 ( -2.610 2.610 5.041) 6.248 2.100 ( -0.675 0.675 0.040) 0.956 2.249 ( -7.902 7.902 4.875) 12.192 2.701 ( 7.398 -7.398 10.665) 14.939 2.949 ( 7.635 -7.635 -9.799) 14.581 3.655 ( 2.200 -2.200 -0.472) 3.147 3.739 ( -1.198 1.198 0.054) 1.695 3.779 ( -3.460 3.460 0.047) 4.893 3.785 ( -4.565 4.565 -0.200) 6.459 3.950 ( -0.115 0.115 5.533) 5.536 3.976 ( -0.824 0.824 2.906) 3.131 4.002 ( 0.991 -0.991 0.815) 1.621 4.023 ( -0.376 0.376 -1.213) 1.325 4.123 ( -3.861 3.861 1.215) 5.593 4.245 ( -0.691 0.691 -8.835) 8.889 4.318 ( 3.319 -3.319 -4.088) 6.224 4.387 ( -0.684 0.684 -3.713) 3.837 4.390 ( 0.971 -0.971 4.688) 4.885 4.469 ( -0.281 0.281 -2.370) 2.403 4.499 ( -0.459 0.459 -2.701) 2.778 4.519 ( -3.387 3.387 -2.151) 5.251 4.630 ( -0.928 0.928 5.859) 6.004 4.638 ( -1.456 1.456 5.788) 6.144 5.093 ( 5.937 -5.937 -1.485) 8.526 5.153 ( 3.199 -3.199 -4.105) 6.108 5.220 ( 0.035 -0.035 4.380) 4.381 5.261 ( -1.171 1.171 2.004) 2.600 5.865 ( 0.174 -0.174 2.306) 2.319 6.020 ( -2.553 2.553 -7.905) 8.691 7.557 ( -0.315 0.315 -1.209) 1.288 7.583 ( -2.593 2.593 -1.228) 3.868 7.694 ( -0.596 0.596 -0.543) 1.003 7.703 ( -1.250 1.250 -0.395) 1.811 8.233 ( 2.900 -2.900 7.199) 8.286 8.392 ( 1.542 -1.542 -6.001) 6.384 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.254 -0.254 0.000) 0.359 1.310 ( -8.325 8.325 -0.000) 11.773 1.423 ( 1.896 -1.896 0.000) 2.682 1.505 ( 0.403 -0.403 0.000) 0.570 1.514 ( 6.047 -6.047 0.000) 8.552 1.631 ( 10.195 -10.195 0.000) 14.418 1.717 ( -1.215 1.215 -0.000) 1.718 2.113 ( -0.409 0.409 -0.000) 0.578 2.162 ( -3.909 3.909 -0.000) 5.529 2.441 ( -3.665 3.665 -0.000) 5.183 2.572 ( 5.104 -5.104 0.000) 7.218 2.707 ( 9.698 -9.698 0.000) 13.715 3.603 ( 2.214 -2.214 0.000) 3.131 3.772 ( -1.476 1.476 -0.000) 2.087 3.836 ( -0.142 0.142 -0.000) 0.201 3.860 ( -3.449 3.449 -0.000) 4.878 3.945 ( 2.449 -2.449 0.000) 3.463 4.006 ( -0.150 0.150 -0.000) 0.212 4.032 ( -1.384 1.384 -0.000) 1.957 4.051 ( -1.368 1.368 -0.000) 1.935 4.133 ( 0.940 -0.940 0.000) 1.329 4.243 ( 0.375 -0.375 0.000) 0.530 4.273 ( -4.288 4.288 -0.000) 6.065 4.401 ( -2.255 2.255 -0.000) 3.190 4.405 ( 2.144 -2.144 0.000) 3.032 4.427 ( -0.124 0.124 -0.000) 0.176 4.519 ( -1.869 1.869 -0.000) 2.644 4.561 ( -1.138 1.138 -0.000) 1.609 4.724 ( -4.950 4.950 -0.000) 7.001 4.726 ( -3.445 3.445 -0.000) 4.871 4.941 ( 5.933 -5.933 0.000) 8.390 5.022 ( 6.192 -6.192 0.000) 8.756 5.243 ( 0.873 -0.873 0.000) 1.235 5.265 ( 0.891 -0.891 0.000) 1.260 5.865 ( 1.284 -1.284 0.000) 1.816 6.063 ( -5.133 5.133 -0.000) 7.260 7.560 ( -0.571 0.571 -0.000) 0.807 7.650 ( -3.832 3.832 -0.000) 5.419 7.712 ( -1.240 1.240 -0.000) 1.753 7.732 ( -1.141 1.141 -0.000) 1.614 8.168 ( 6.858 -6.858 0.000) 9.699 8.341 ( -0.879 0.879 -0.000) 1.243 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.686 ( -0.000 -0.000 -6.371) 6.371 1.686 ( 0.000 0.000 6.371) 6.371 2.069 ( -0.000 -0.000 -0.390) 0.390 2.069 ( 0.000 0.000 0.390) 0.390 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.925 ( -0.000 -0.000 -11.751) 11.751 2.925 ( 0.000 0.000 11.751) 11.751 3.693 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.723 ( -0.000 -0.000 -0.708) 0.708 3.723 ( 0.000 0.000 0.708) 0.708 3.995 ( -0.000 -0.000 -0.000) 0.000 3.995 ( -0.000 -0.000 -0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.139 ( -0.000 -0.000 -8.139) 8.139 4.139 ( 0.000 0.000 8.139) 8.139 4.358 ( -0.000 -0.000 -0.593) 0.593 4.358 ( 0.000 0.000 0.593) 0.593 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.454 ( -0.000 -0.000 -4.342) 4.342 4.454 ( 0.000 0.000 4.342) 4.342 4.657 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.249 ( -0.000 -0.000 -0.596) 0.596 5.249 ( 0.000 0.000 0.596) 0.596 5.910 ( -0.000 -0.000 -6.503) 6.503 5.910 ( 0.000 0.000 6.503) 6.503 7.546 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 8.342 ( -0.000 -0.000 -6.922) 6.922 8.342 ( 0.000 0.000 6.922) 6.922 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 2.853 14.694) 14.969 0.882 ( 0.000 9.388 12.126) 15.335 1.272 ( 0.000 0.678 2.601) 2.687 1.319 ( 0.000 0.680 4.504) 4.555 1.375 ( 0.000 -0.126 6.847) 6.848 1.702 ( 0.000 16.308 20.198) 25.960 1.823 ( -0.000 -4.477 -2.921) 5.346 1.848 ( -0.000 -3.788 -2.269) 4.416 2.089 ( 0.000 1.218 1.132) 1.663 2.125 ( 0.000 3.656 2.793) 4.601 2.297 ( 0.000 -1.800 8.639) 8.825 3.213 ( -0.000 -13.956 -11.291) 17.952 3.615 ( -0.000 -7.318 2.910) 7.875 3.716 ( 0.000 2.215 -0.436) 2.258 3.800 ( 0.000 1.109 1.064) 1.537 3.801 ( 0.000 0.548 3.854) 3.893 3.826 ( 0.000 5.830 0.041) 5.830 3.928 ( 0.000 6.525 -0.993) 6.600 3.938 ( 0.000 1.507 3.659) 3.957 4.014 ( 0.000 0.264 1.572) 1.594 4.110 ( 0.000 3.024 2.810) 4.128 4.205 ( 0.000 0.099 3.929) 3.930 4.348 ( 0.000 2.545 6.624) 7.096 4.381 ( 0.000 5.447 7.456) 9.234 4.428 ( -0.000 -3.060 -1.631) 3.468 4.545 ( -0.000 0.766 -3.119) 3.211 4.550 ( -0.000 -4.130 -5.526) 6.899 4.573 ( -0.000 -1.292 -1.806) 2.221 4.636 ( -0.000 2.096 -4.129) 4.631 4.819 ( -0.000 2.216 -10.417) 10.650 4.867 ( 0.000 2.617 10.581) 10.899 5.095 ( -0.000 -0.381 -1.610) 1.654 5.253 ( -0.000 -6.128 -2.481) 6.612 5.293 ( -0.000 -3.671 -3.466) 5.049 5.936 ( -0.000 -1.993 -4.295) 4.735 6.237 ( -0.000 2.210 -2.817) 3.580 7.599 ( -0.000 -0.326 -0.895) 0.952 7.654 ( 0.000 4.292 0.549) 4.327 7.763 ( -0.000 -0.303 -2.615) 2.632 7.773 ( -0.000 0.656 -4.586) 4.633 7.982 ( 0.000 -4.042 5.489) 6.816 8.521 ( -0.000 -3.060 -3.033) 4.308 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.160 2.413 11.219) 11.477 1.095 ( 1.545 7.912 9.628) 12.558 1.310 ( -0.327 1.640 2.064) 2.657 1.364 ( 2.300 1.007 4.731) 5.356 1.446 ( 0.408 -0.441 4.496) 4.536 1.716 ( -1.298 -6.554 -4.146) 7.863 1.784 ( 1.329 -2.573 -1.902) 3.465 2.041 ( -4.129 8.256 2.806) 9.648 2.157 ( 1.119 7.363 8.010) 10.938 2.215 ( 0.072 3.849 8.520) 9.349 2.354 ( -1.426 -3.279 5.644) 6.681 2.908 ( 5.824 -12.631 -10.337) 17.330 3.588 ( -0.010 -4.082 3.366) 5.291 3.709 ( 4.456 1.762 0.433) 4.811 3.793 ( 2.625 1.961 2.026) 3.852 3.866 ( -0.092 2.431 2.070) 3.194 3.910 ( -1.686 0.980 1.762) 2.628 3.976 ( -0.428 2.080 0.849) 2.288 3.993 ( -2.364 2.831 -1.272) 3.901 4.047 ( -1.709 1.285 0.555) 2.209 4.155 ( -0.487 -1.671 4.126) 4.478 4.261 ( 1.287 2.308 3.738) 4.578 4.361 ( 0.693 -1.713 -3.335) 3.813 4.435 ( -4.551 -1.785 -4.647) 6.745 4.449 ( -1.663 -1.410 -2.865) 3.601 4.490 ( -3.306 1.723 5.080) 6.302 4.516 ( 0.366 -1.906 -2.524) 3.184 4.570 ( 0.818 1.185 -0.545) 1.539 4.661 ( -0.074 8.654 2.487) 9.005 4.740 ( -0.126 4.551 -9.099) 10.174 4.969 ( 0.678 -1.799 2.475) 3.134 5.058 ( -0.502 -8.148 1.103) 8.238 5.184 ( 2.707 -0.908 -1.532) 3.240 5.213 ( 0.415 -1.487 1.173) 1.938 5.864 ( 2.220 -1.614 -2.385) 3.636 6.228 ( -3.346 1.035 -5.231) 6.295 7.590 ( -0.786 -0.324 -0.917) 1.250 7.701 ( 1.642 4.076 -0.971) 4.500 7.735 ( -0.097 0.637 -1.512) 1.644 7.752 ( -0.813 0.985 -1.508) 1.976 7.986 ( 2.097 -4.325 6.053) 7.729 8.452 ( -1.012 -2.647 -4.017) 4.916 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 4.773 0.000 4.773) 6.750 1.191 ( 5.806 -0.000 5.806) 8.210 1.353 ( 6.089 -0.000 6.089) 8.612 1.397 ( -0.272 0.000 -0.272) 0.385 1.430 ( 2.154 0.000 2.154) 3.046 1.666 ( -2.889 0.000 -2.889) 4.086 1.742 ( -1.202 0.000 -1.202) 1.700 2.088 ( -3.091 -0.000 -3.091) 4.371 2.227 ( 4.701 -0.000 4.701) 6.649 2.352 ( 2.267 -0.000 2.267) 3.205 2.441 ( 3.781 -0.000 3.781) 5.347 2.662 ( -0.778 0.000 -0.778) 1.100 3.587 ( 1.614 0.000 1.614) 2.283 3.693 ( 3.278 -0.000 3.278) 4.636 3.806 ( 1.650 -0.000 1.650) 2.334 3.906 ( 1.574 0.000 1.574) 2.226 3.911 ( 1.115 -0.000 1.115) 1.577 4.006 ( -1.661 0.000 -1.661) 2.349 4.008 ( -1.367 -0.000 -1.367) 1.933 4.069 ( -0.465 0.000 -0.465) 0.657 4.177 ( 1.570 0.000 1.570) 2.221 4.285 ( 2.903 0.000 2.903) 4.105 4.328 ( -1.703 0.000 -1.703) 2.409 4.399 ( -6.106 0.000 -6.106) 8.635 4.446 ( -2.845 -0.000 -2.845) 4.023 4.475 ( -1.138 0.000 -1.138) 1.609 4.557 ( -0.568 0.000 -0.568) 0.804 4.619 ( -1.849 0.000 -1.849) 2.615 4.659 ( -0.053 0.000 -0.053) 0.075 4.819 ( 2.542 0.000 2.542) 3.595 4.894 ( -2.568 0.000 -2.568) 3.632 4.995 ( -0.637 0.000 -0.637) 0.901 5.156 ( 3.274 0.000 3.274) 4.630 5.240 ( 1.219 0.000 1.219) 1.724 5.824 ( 1.281 0.000 1.281) 1.811 6.222 ( -5.521 0.000 -5.521) 7.808 7.588 ( -0.981 0.000 -0.981) 1.387 7.696 ( -1.367 0.000 -1.367) 1.933 7.739 ( 0.372 -0.000 0.372) 0.526 7.762 ( 0.178 0.000 0.178) 0.252 7.983 ( 4.920 -0.000 4.920) 6.958 8.417 ( -3.376 0.000 -3.376) 4.775 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 5.645 8.214) 9.967 1.079 ( 0.000 7.038 5.701) 9.057 1.345 ( 0.000 -4.405 4.654) 6.408 1.445 ( 0.000 2.092 5.517) 5.900 1.521 ( 0.000 -1.314 6.467) 6.600 1.745 ( -0.000 -6.210 -4.018) 7.397 1.834 ( -0.000 -6.724 0.702) 6.760 1.961 ( 0.000 3.106 0.977) 3.256 2.182 ( 0.000 8.174 8.176) 11.561 2.209 ( 0.000 6.484 4.790) 8.061 2.526 ( 0.000 -7.960 11.247) 13.779 2.973 ( -0.000 -13.690 -10.496) 17.250 3.674 ( -0.000 -3.938 1.547) 4.231 3.704 ( 0.000 1.117 -0.631) 1.283 3.821 ( 0.000 5.246 0.579) 5.278 3.848 ( 0.000 5.758 -0.062) 5.759 3.873 ( 0.000 0.860 5.059) 5.132 3.944 ( 0.000 1.611 2.670) 3.119 3.991 ( 0.000 -0.524 1.148) 1.262 4.034 ( 0.000 0.820 0.234) 0.853 4.153 ( 0.000 6.130 1.172) 6.241 4.313 ( 0.000 -2.821 4.102) 4.979 4.334 ( -0.000 -1.532 -7.057) 7.221 4.381 ( -0.000 -3.637 -5.624) 6.697 4.391 ( -0.000 -0.620 -5.755) 5.788 4.513 ( -0.000 -1.666 -2.907) 3.350 4.531 ( 0.000 0.609 5.594) 5.627 4.554 ( -0.000 1.791 -2.421) 3.011 4.597 ( 0.000 4.855 -4.284) 6.475 4.604 ( 0.000 7.663 6.931) 10.333 5.054 ( -0.000 -5.372 2.909) 6.109 5.150 ( -0.000 -5.643 1.294) 5.790 5.181 ( -0.000 -0.316 -1.317) 1.354 5.244 ( 0.000 -0.652 0.890) 1.104 5.866 ( -0.000 -0.005 -0.919) 0.919 6.117 ( -0.000 2.167 -7.612) 7.914 7.575 ( -0.000 0.219 -1.071) 1.093 7.624 ( 0.000 3.859 -3.132) 4.970 7.713 ( 0.000 1.558 -0.527) 1.644 7.723 ( 0.000 1.690 -1.005) 1.966 8.129 ( 0.000 -4.290 7.451) 8.597 8.432 ( -0.000 -3.382 -5.223) 6.223 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 5.978 5.882 2.768) 8.831 1.293 ( -6.863 6.435 6.045) 11.182 1.342 ( -0.228 -4.709 3.345) 5.781 1.473 ( 1.359 -2.372 -1.920) 3.340 1.526 ( 6.863 -2.126 5.498) 9.047 1.678 ( 0.535 -2.817 1.664) 3.315 1.719 ( 3.753 -3.303 -3.913) 6.349 1.992 ( -8.461 -1.643 -3.477) 9.293 2.286 ( 6.012 8.477 4.225) 11.218 2.429 ( -4.285 8.124 5.923) 10.929 2.502 ( 3.669 -8.265 6.792) 11.310 2.703 ( 3.283 -11.702 -8.079) 14.594 3.634 ( 3.918 -0.410 0.554) 3.978 3.726 ( -2.706 -1.038 0.784) 3.003 3.860 ( 3.366 2.257 3.336) 5.249 3.893 ( 0.577 4.789 0.590) 4.859 3.954 ( 1.738 -1.606 -0.608) 2.444 3.976 ( -2.783 0.759 2.782) 4.008 3.990 ( -1.399 -1.106 0.645) 1.896 4.054 ( -0.546 1.589 -0.102) 1.683 4.204 ( 2.509 2.511 -0.994) 3.686 4.256 ( -1.118 -0.181 -4.335) 4.481 4.279 ( -4.308 -0.535 -5.103) 6.699 4.345 ( -1.672 -1.525 1.033) 2.487 4.378 ( -2.166 -0.208 0.354) 2.204 4.456 ( 0.091 -1.497 -3.131) 3.472 4.545 ( 0.606 1.517 -0.443) 1.692 4.577 ( -1.445 1.253 -1.771) 2.607 4.671 ( -1.346 2.738 5.895) 6.638 4.756 ( -1.518 8.721 1.932) 9.061 4.953 ( 3.675 -6.185 -0.351) 7.203 5.028 ( 2.814 -6.316 -4.107) 8.043 5.212 ( 0.489 -0.269 3.247) 3.294 5.258 ( -0.422 -1.096 0.345) 1.224 5.870 ( 2.947 0.388 2.976) 4.206 6.082 ( -5.186 1.946 -6.669) 8.669 7.571 ( 0.149 0.526 -0.502) 0.742 7.634 ( -3.341 1.092 -2.297) 4.198 7.740 ( -0.064 1.579 0.212) 1.594 7.742 ( 0.115 3.069 0.087) 3.073 8.137 ( 5.127 -4.150 6.448) 9.224 8.346 ( -2.363 -1.808 -5.074) 5.882 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 9.967 2.301 -0.000) 10.229 1.276 ( 2.771 -9.781 0.000) 10.166 1.355 ( 0.371 -6.053 0.000) 6.065 1.461 ( 2.807 2.133 -0.000) 3.526 1.503 ( 5.111 -0.171 -0.000) 5.114 1.578 ( 1.820 6.136 -0.000) 6.400 1.739 ( -2.878 1.981 -0.000) 3.494 2.034 ( -6.890 -3.349 0.000) 7.661 2.338 ( 5.594 6.922 -0.000) 8.900 2.345 ( 7.662 -6.250 0.000) 9.888 2.435 ( 10.478 -11.959 0.000) 15.900 2.698 ( -9.561 10.592 -0.000) 14.269 3.599 ( 4.284 1.872 -0.000) 4.675 3.744 ( -2.381 -2.344 0.000) 3.341 3.877 ( 3.619 1.850 -0.000) 4.065 3.883 ( 2.614 -2.642 0.000) 3.717 3.932 ( 0.995 1.096 -0.000) 1.480 3.990 ( -1.446 -1.760 0.000) 2.278 4.001 ( -1.735 -3.016 0.000) 3.479 4.055 ( 0.808 -0.625 0.000) 1.021 4.174 ( 5.341 3.433 -0.000) 6.349 4.280 ( -5.535 2.585 0.000) 6.109 4.312 ( -4.719 0.244 0.000) 4.725 4.343 ( 2.622 -2.636 0.000) 3.718 4.398 ( -5.624 -0.809 0.000) 5.682 4.463 ( -2.407 2.492 -0.000) 3.465 4.555 ( 3.793 -1.344 -0.000) 4.024 4.560 ( -0.931 0.826 -0.000) 1.245 4.715 ( -4.248 -5.094 0.000) 6.633 4.823 ( 3.196 -9.249 0.000) 9.786 4.904 ( -2.126 7.327 -0.000) 7.629 4.968 ( 2.020 8.214 -0.000) 8.459 5.220 ( 0.358 -2.592 0.000) 2.617 5.226 ( 2.793 0.094 -0.000) 2.794 5.862 ( 1.419 0.364 -0.000) 1.465 6.136 ( -6.997 1.105 0.000) 7.084 7.574 ( -0.406 0.398 -0.000) 0.569 7.674 ( -5.246 -0.645 0.000) 5.285 7.748 ( 0.218 -0.150 0.000) 0.265 7.763 ( 0.040 -0.217 0.000) 0.220 8.059 ( 8.445 -0.629 -0.000) 8.468 8.365 ( -4.675 1.995 0.000) 5.083 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 6.789 -0.230) 6.793 1.149 ( 0.000 6.789 0.230) 6.793 1.464 ( -0.000 -2.444 -4.089) 4.764 1.464 ( 0.000 -2.444 4.089) 4.764 1.650 ( -0.000 -2.221 -4.760) 5.253 1.650 ( 0.000 -2.221 4.760) 5.253 1.893 ( 0.000 -6.543 -3.419) 7.383 1.893 ( 0.000 -6.543 3.419) 7.383 2.287 ( 0.000 9.300 -0.036) 9.300 2.287 ( 0.000 9.300 0.036) 9.300 2.753 ( -0.000 -11.992 -9.431) 15.257 2.753 ( -0.000 -11.992 9.431) 15.257 3.691 ( 0.000 -0.443 -0.136) 0.463 3.691 ( 0.000 -0.443 0.136) 0.463 3.835 ( 0.000 6.789 -0.655) 6.821 3.835 ( 0.000 6.789 0.655) 6.821 3.988 ( 0.000 -1.158 -0.317) 1.200 3.988 ( 0.000 -1.158 0.317) 1.200 4.008 ( -0.000 0.987 -2.932) 3.094 4.008 ( 0.000 0.987 2.932) 3.094 4.176 ( -0.000 2.760 -3.372) 4.358 4.176 ( 0.000 2.760 3.372) 4.358 4.303 ( -0.000 -2.800 -1.295) 3.085 4.303 ( -0.000 -2.800 1.295) 3.085 4.433 ( -0.000 -1.442 -4.208) 4.448 4.433 ( 0.000 -1.442 4.208) 4.448 4.522 ( 0.000 3.675 -0.001) 3.675 4.522 ( 0.000 3.675 0.001) 3.675 4.684 ( 0.000 3.023 -2.117) 3.690 4.684 ( 0.000 3.023 2.117) 3.690 5.067 ( -0.000 -6.360 -2.335) 6.775 5.067 ( -0.000 -6.360 2.335) 6.775 5.256 ( -0.000 -0.772 -2.282) 2.409 5.256 ( 0.000 -0.772 2.282) 2.409 5.939 ( -0.000 2.005 -6.971) 7.253 5.939 ( 0.000 2.005 6.971) 7.253 7.571 ( 0.000 1.556 -0.946) 1.821 7.571 ( 0.000 1.556 0.946) 1.821 7.712 ( 0.000 2.550 -0.091) 2.552 7.712 ( 0.000 2.550 0.091) 2.552 8.293 ( -0.000 -3.751 -7.060) 7.995 8.293 ( 0.000 -3.751 7.060) 7.995 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -0.000 -0.000 -5.638) 5.638 1.329 ( 0.000 0.003 5.636) 5.636 1.329 ( -0.000 0.000 -0.567) 0.567 1.329 ( 0.000 -0.003 0.568) 0.568 1.628 ( -0.000 -0.000 -5.239) 5.239 1.628 ( 0.000 -0.000 5.239) 5.239 1.821 ( -0.000 -0.000 -11.057) 11.057 1.821 ( 0.000 0.000 11.057) 11.057 2.498 ( -0.000 0.000 -5.019) 5.019 2.498 ( 0.000 0.000 5.019) 5.019 2.502 ( -0.000 -0.000 -0.908) 0.908 2.502 ( 0.000 -0.000 0.908) 0.908 3.685 ( -0.000 -0.000 -3.021) 3.021 3.685 ( 0.000 -0.000 3.021) 3.021 3.935 ( -0.000 -0.000 -0.895) 0.895 3.935 ( 0.000 0.000 0.895) 0.895 3.951 ( -0.000 -0.000 -1.412) 1.412 3.951 ( 0.000 0.000 1.412) 1.412 4.024 ( -0.000 0.000 -4.266) 4.266 4.024 ( 0.000 -0.000 4.266) 4.266 4.207 ( -0.000 0.000 -0.886) 0.886 4.207 ( 0.000 0.000 0.886) 0.886 4.283 ( -0.000 -0.000 -4.261) 4.261 4.283 ( 0.000 -0.000 4.261) 4.261 4.405 ( -0.000 -0.000 -2.694) 2.694 4.405 ( 0.000 -0.000 2.694) 2.694 4.562 ( -0.000 -0.000 -0.789) 0.789 4.562 ( 0.000 -0.000 0.789) 0.789 4.757 ( -0.000 0.000 -4.678) 4.678 4.757 ( 0.000 -0.000 4.678) 4.678 4.965 ( -0.000 -0.000 -2.749) 2.749 4.965 ( 0.000 -0.000 2.749) 2.749 5.237 ( -0.000 -0.000 -1.123) 1.123 5.237 ( 0.000 -0.000 1.123) 1.123 5.967 ( -0.000 -0.000 -6.990) 6.990 5.967 ( 0.000 -0.000 6.990) 6.990 7.589 ( -0.000 -0.000 -2.082) 2.082 7.589 ( 0.000 -0.000 2.082) 2.082 7.757 ( -0.000 0.000 -0.428) 0.428 7.757 ( 0.000 -0.000 0.428) 0.428 8.235 ( -0.000 0.000 -6.787) 6.787 8.235 ( 0.000 -0.000 6.787) 6.787 =================== 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 3/21504 10.0 454.530 454.530 454.530 -0.000 0.000 0.000 3/21504 20.0 137.106 137.106 137.106 -0.000 0.000 0.000 3/21504 30.0 70.108 70.108 70.108 -0.000 0.000 0.000 3/21504 40.0 42.216 42.216 42.216 -0.000 0.000 0.000 3/21504 50.0 28.680 28.680 28.680 -0.000 0.000 0.000 3/21504 60.0 21.293 21.293 21.293 -0.000 0.000 0.000 3/21504 70.0 16.821 16.821 16.821 -0.000 0.000 0.000 3/21504 80.0 13.880 13.880 13.880 -0.000 0.000 0.000 3/21504 90.0 11.818 11.818 11.818 -0.000 0.000 0.000 3/21504 100.0 10.299 10.299 10.299 -0.000 0.000 0.000 3/21504 110.0 9.136 9.136 9.136 -0.000 0.000 0.000 3/21504 120.0 8.217 8.217 8.217 -0.000 0.000 0.000 3/21504 130.0 7.472 7.472 7.472 -0.000 0.000 0.000 3/21504 140.0 6.856 6.856 6.856 -0.000 0.000 0.000 3/21504 150.0 6.338 6.338 6.338 -0.000 0.000 0.000 3/21504 160.0 5.896 5.896 5.896 -0.000 0.000 0.000 3/21504 170.0 5.513 5.513 5.513 -0.000 0.000 0.000 3/21504 180.0 5.179 5.179 5.179 -0.000 0.000 0.000 3/21504 190.0 4.885 4.885 4.885 -0.000 0.000 0.000 3/21504 200.0 4.623 4.623 4.623 -0.000 0.000 0.000 3/21504 210.0 4.389 4.389 4.389 -0.000 0.000 0.000 3/21504 220.0 4.178 4.178 4.178 -0.000 0.000 0.000 3/21504 230.0 3.987 3.987 3.987 -0.000 0.000 0.000 3/21504 240.0 3.814 3.814 3.814 -0.000 0.000 0.000 3/21504 250.0 3.655 3.655 3.655 -0.000 0.000 0.000 3/21504 260.0 3.509 3.509 3.509 -0.000 0.000 0.000 3/21504 270.0 3.375 3.375 3.375 -0.000 0.000 0.000 3/21504 280.0 3.251 3.251 3.251 -0.000 0.000 0.000 3/21504 290.0 3.135 3.135 3.135 -0.000 0.000 0.000 3/21504 300.0 3.028 3.028 3.028 -0.000 0.000 0.000 3/21504 310.0 2.928 2.928 2.928 -0.000 0.000 0.000 3/21504 320.0 2.835 2.835 2.835 -0.000 0.000 0.000 3/21504 330.0 2.748 2.748 2.748 -0.000 0.000 0.000 3/21504 340.0 2.665 2.665 2.665 -0.000 0.000 0.000 3/21504 350.0 2.588 2.588 2.588 -0.000 0.000 0.000 3/21504 360.0 2.515 2.515 2.515 -0.000 0.000 0.000 3/21504 370.0 2.446 2.446 2.446 -0.000 0.000 0.000 3/21504 380.0 2.381 2.381 2.381 -0.000 0.000 0.000 3/21504 390.0 2.320 2.320 2.320 -0.000 0.000 0.000 3/21504 400.0 2.261 2.261 2.261 -0.000 0.000 0.000 3/21504 410.0 2.205 2.205 2.205 -0.000 0.000 0.000 3/21504 420.0 2.152 2.152 2.152 -0.000 0.000 0.000 3/21504 430.0 2.102 2.102 2.102 -0.000 0.000 0.000 3/21504 440.0 2.054 2.054 2.054 -0.000 0.000 0.000 3/21504 450.0 2.008 2.008 2.008 -0.000 0.000 0.000 3/21504 460.0 1.964 1.964 1.964 -0.000 0.000 0.000 3/21504 470.0 1.922 1.922 1.922 -0.000 0.000 0.000 3/21504 480.0 1.882 1.882 1.882 -0.000 0.000 0.000 3/21504 490.0 1.844 1.844 1.844 -0.000 0.000 0.000 3/21504 500.0 1.807 1.807 1.807 -0.000 0.000 0.000 3/21504 510.0 1.771 1.771 1.771 -0.000 0.000 0.000 3/21504 520.0 1.737 1.737 1.737 -0.000 0.000 0.000 3/21504 530.0 1.704 1.704 1.704 -0.000 0.000 0.000 3/21504 540.0 1.672 1.672 1.672 -0.000 0.000 0.000 3/21504 550.0 1.642 1.642 1.642 -0.000 0.000 0.000 3/21504 560.0 1.613 1.613 1.613 -0.000 0.000 0.000 3/21504 570.0 1.584 1.584 1.584 -0.000 0.000 0.000 3/21504 580.0 1.557 1.557 1.557 -0.000 0.000 0.000 3/21504 590.0 1.531 1.531 1.531 -0.000 0.000 0.000 3/21504 600.0 1.505 1.505 1.505 -0.000 0.000 0.000 3/21504 610.0 1.480 1.480 1.480 -0.000 0.000 0.000 3/21504 620.0 1.457 1.457 1.457 -0.000 0.000 0.000 3/21504 630.0 1.433 1.433 1.433 -0.000 0.000 0.000 3/21504 640.0 1.411 1.411 1.411 -0.000 0.000 0.000 3/21504 650.0 1.389 1.389 1.389 -0.000 0.000 0.000 3/21504 660.0 1.368 1.368 1.368 -0.000 0.000 0.000 3/21504 670.0 1.348 1.348 1.348 -0.000 0.000 0.000 3/21504 680.0 1.328 1.328 1.328 -0.000 0.000 0.000 3/21504 690.0 1.309 1.309 1.309 -0.000 0.000 0.000 3/21504 700.0 1.290 1.290 1.290 -0.000 0.000 0.000 3/21504 710.0 1.272 1.272 1.272 -0.000 0.000 0.000 3/21504 720.0 1.255 1.255 1.255 -0.000 0.000 0.000 3/21504 730.0 1.237 1.237 1.237 -0.000 0.000 0.000 3/21504 740.0 1.221 1.221 1.221 -0.000 0.000 0.000 3/21504 750.0 1.204 1.204 1.204 -0.000 0.000 0.000 3/21504 760.0 1.189 1.189 1.189 -0.000 0.000 0.000 3/21504 770.0 1.173 1.173 1.173 -0.000 0.000 0.000 3/21504 780.0 1.158 1.158 1.158 -0.000 0.000 0.000 3/21504 790.0 1.144 1.144 1.144 -0.000 0.000 0.000 3/21504 800.0 1.129 1.129 1.129 -0.000 0.000 0.000 3/21504 810.0 1.115 1.115 1.115 -0.000 0.000 0.000 3/21504 820.0 1.102 1.102 1.102 -0.000 0.000 0.000 3/21504 830.0 1.089 1.089 1.089 -0.000 0.000 0.000 3/21504 840.0 1.076 1.076 1.076 -0.000 0.000 0.000 3/21504 850.0 1.063 1.063 1.063 -0.000 0.000 0.000 3/21504 860.0 1.051 1.051 1.051 -0.000 0.000 0.000 3/21504 870.0 1.039 1.039 1.039 -0.000 0.000 0.000 3/21504 880.0 1.027 1.027 1.027 -0.000 0.000 0.000 3/21504 890.0 1.015 1.015 1.015 -0.000 0.000 0.000 3/21504 900.0 1.004 1.004 1.004 -0.000 0.000 0.000 3/21504 910.0 0.993 0.993 0.993 -0.000 0.000 0.000 3/21504 920.0 0.982 0.982 0.982 -0.000 0.000 0.000 3/21504 930.0 0.972 0.972 0.972 -0.000 0.000 0.000 3/21504 940.0 0.962 0.962 0.962 -0.000 0.000 0.000 3/21504 950.0 0.951 0.951 0.951 -0.000 0.000 0.000 3/21504 960.0 0.942 0.942 0.942 -0.000 0.000 0.000 3/21504 970.0 0.932 0.932 0.932 -0.000 0.000 0.000 3/21504 980.0 0.922 0.922 0.922 -0.000 0.000 0.000 3/21504 990.0 0.913 0.913 0.913 -0.000 0.000 0.000 3/21504 1000.0 0.904 0.904 0.904 -0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:39:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|