----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:44:18]------------------------- 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 5.770414960000000 5.770414960000000 b 5.770414960000000 0.000000000000000 5.770414960000000 c 5.770414960000000 5.770414960000000 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 0.37965226989459 0.86104319031623 0.37965226989459 78.960 4 Se 0.38895680968377 0.87034773010541 0.87034773010541 78.960 5 Se 0.87034773010541 0.38895680968377 0.87034773010541 78.960 6 Se 0.37965226989459 0.37965226989459 0.86104319031623 78.960 7 Se 0.86104319031623 0.37965226989459 0.37965226989459 78.960 8 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 9 Se 0.87034773010541 0.87034773010541 0.38895680968377 78.960 10 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 *11 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 12 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 13 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 14 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.540829920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540829920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.540829920000000 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 0.12034773010541 0.87965226989459 0.62034773010541 78.960 > 3 10 Se 0.37034773010541 0.12965226989459 0.62965226989459 78.960 > 4 11 Se 0.12965226989459 0.37034773010541 0.62965226989459 78.960 > 5 12 Se 0.62034773010541 0.12034773010541 0.87965226989459 78.960 > 6 13 Se 0.87965226989459 0.12034773010541 0.62034773010541 78.960 > 7 14 Se 0.37034773010541 0.37034773010541 0.87034773010541 78.960 > 8 15 Se 0.12965226989459 0.12965226989459 0.87034773010541 78.960 > 9 16 Se 0.37965226989459 0.87965226989459 0.87965226989459 78.960 > 10 17 Se 0.12034773010541 0.37965226989459 0.12034773010541 78.960 > 3 18 Se 0.37034773010541 0.62965226989459 0.12965226989459 78.960 > 4 19 Se 0.12965226989459 0.87034773010541 0.12965226989459 78.960 > 5 20 Se 0.62034773010541 0.62034773010541 0.37965226989459 78.960 > 6 21 Se 0.87965226989459 0.62034773010541 0.12034773010541 78.960 > 7 22 Se 0.37034773010541 0.87034773010541 0.37034773010541 78.960 > 8 23 Se 0.12965226989459 0.62965226989459 0.37034773010541 78.960 > 9 24 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 > 10 25 Se 0.62034773010541 0.87965226989459 0.12034773010541 78.960 > 3 26 Se 0.87034773010541 0.12965226989459 0.12965226989459 78.960 > 4 27 Se 0.62965226989459 0.37034773010541 0.12965226989459 78.960 > 5 28 Se 0.12034773010541 0.12034773010541 0.37965226989459 78.960 > 6 29 Se 0.37965226989459 0.12034773010541 0.12034773010541 78.960 > 7 30 Se 0.87034773010541 0.37034773010541 0.37034773010541 78.960 > 8 31 Se 0.62965226989459 0.12965226989459 0.37034773010541 78.960 > 9 32 Se 0.87965226989459 0.87965226989459 0.37965226989459 78.960 > 10 33 Se 0.62034773010541 0.37965226989459 0.62034773010541 78.960 > 3 34 Se 0.87034773010541 0.62965226989459 0.62965226989459 78.960 > 4 35 Se 0.62965226989459 0.87034773010541 0.62965226989459 78.960 > 5 36 Se 0.12034773010541 0.62034773010541 0.87965226989459 78.960 > 6 37 Se 0.37965226989459 0.62034773010541 0.62034773010541 78.960 > 7 38 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 > 8 39 Se 0.62965226989459 0.62965226989459 0.87034773010541 78.960 > 9 40 Se 0.87965226989459 0.37965226989459 0.87965226989459 78.960 > 10 *41 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 11 42 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 12 43 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 13 44 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 14 45 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 11 46 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 12 47 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 13 48 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 14 49 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 11 50 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 12 51 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 13 52 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 14 53 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 11 54 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 12 55 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 13 56 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.540829920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540829920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.540829920000000 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 0.12034773010541 0.87965226989459 0.62034773010541 78.960 > 3 10 Se 0.37034773010541 0.12965226989459 0.62965226989459 78.960 > 4 11 Se 0.12965226989459 0.37034773010541 0.62965226989459 78.960 > 5 12 Se 0.62034773010541 0.12034773010541 0.87965226989459 78.960 > 6 13 Se 0.87965226989459 0.12034773010541 0.62034773010541 78.960 > 7 14 Se 0.37034773010541 0.37034773010541 0.87034773010541 78.960 > 8 15 Se 0.12965226989459 0.12965226989459 0.87034773010541 78.960 > 9 16 Se 0.37965226989459 0.87965226989459 0.87965226989459 78.960 > 10 17 Se 0.12034773010541 0.37965226989459 0.12034773010541 78.960 > 3 18 Se 0.37034773010541 0.62965226989459 0.12965226989459 78.960 > 4 19 Se 0.12965226989459 0.87034773010541 0.12965226989459 78.960 > 5 20 Se 0.62034773010541 0.62034773010541 0.37965226989459 78.960 > 6 21 Se 0.87965226989459 0.62034773010541 0.12034773010541 78.960 > 7 22 Se 0.37034773010541 0.87034773010541 0.37034773010541 78.960 > 8 23 Se 0.12965226989459 0.62965226989459 0.37034773010541 78.960 > 9 24 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 > 10 25 Se 0.62034773010541 0.87965226989459 0.12034773010541 78.960 > 3 26 Se 0.87034773010541 0.12965226989459 0.12965226989459 78.960 > 4 27 Se 0.62965226989459 0.37034773010541 0.12965226989459 78.960 > 5 28 Se 0.12034773010541 0.12034773010541 0.37965226989459 78.960 > 6 29 Se 0.37965226989459 0.12034773010541 0.12034773010541 78.960 > 7 30 Se 0.87034773010541 0.37034773010541 0.37034773010541 78.960 > 8 31 Se 0.62965226989459 0.12965226989459 0.37034773010541 78.960 > 9 32 Se 0.87965226989459 0.87965226989459 0.37965226989459 78.960 > 10 33 Se 0.62034773010541 0.37965226989459 0.62034773010541 78.960 > 3 34 Se 0.87034773010541 0.62965226989459 0.62965226989459 78.960 > 4 35 Se 0.62965226989459 0.87034773010541 0.62965226989459 78.960 > 5 36 Se 0.12034773010541 0.62034773010541 0.87965226989459 78.960 > 6 37 Se 0.37965226989459 0.62034773010541 0.62034773010541 78.960 > 7 38 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 > 8 39 Se 0.62965226989459 0.62965226989459 0.87034773010541 78.960 > 9 40 Se 0.87965226989459 0.37965226989459 0.87965226989459 78.960 > 10 *41 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 11 42 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 12 43 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 13 44 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 14 45 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 11 46 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 12 47 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 13 48 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 14 49 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 11 50 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 12 51 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 13 52 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 14 53 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 11 54 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 12 55 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 13 56 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 -------------------------- Born effective charges -------------------------- 1 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 2 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 3 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 4 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 5 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 6 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 7 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 8 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 9 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 10 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 11 Y 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 12 Y 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 13 Y 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 14 Y 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 ---------------------------------------------------------------------------- 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: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:44:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:44:21]------------------------- 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 5.770414960000000 5.770414960000000 b 5.770414960000000 0.000000000000000 5.770414960000000 c 5.770414960000000 5.770414960000000 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 0.37965226989459 0.86104319031623 0.37965226989459 78.960 4 Se 0.38895680968377 0.87034773010541 0.87034773010541 78.960 5 Se 0.87034773010541 0.38895680968377 0.87034773010541 78.960 6 Se 0.37965226989459 0.37965226989459 0.86104319031623 78.960 7 Se 0.86104319031623 0.37965226989459 0.37965226989459 78.960 8 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 9 Se 0.87034773010541 0.87034773010541 0.38895680968377 78.960 10 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 11 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 12 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 13 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 14 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.540829920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540829920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.540829920000000 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 0.12034773010541 0.87965226989459 0.62034773010541 78.960 > 9 10 Se 0.37034773010541 0.12965226989459 0.62965226989459 78.960 > 10 11 Se 0.12965226989459 0.37034773010541 0.62965226989459 78.960 > 11 12 Se 0.62034773010541 0.12034773010541 0.87965226989459 78.960 > 12 13 Se 0.87965226989459 0.12034773010541 0.62034773010541 78.960 > 13 14 Se 0.37034773010541 0.37034773010541 0.87034773010541 78.960 > 14 15 Se 0.12965226989459 0.12965226989459 0.87034773010541 78.960 > 15 16 Se 0.37965226989459 0.87965226989459 0.87965226989459 78.960 > 16 17 Se 0.12034773010541 0.37965226989459 0.12034773010541 78.960 > 9 18 Se 0.37034773010541 0.62965226989459 0.12965226989459 78.960 > 10 19 Se 0.12965226989459 0.87034773010541 0.12965226989459 78.960 > 11 20 Se 0.62034773010541 0.62034773010541 0.37965226989459 78.960 > 12 21 Se 0.87965226989459 0.62034773010541 0.12034773010541 78.960 > 13 22 Se 0.37034773010541 0.87034773010541 0.37034773010541 78.960 > 14 23 Se 0.12965226989459 0.62965226989459 0.37034773010541 78.960 > 15 24 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 > 16 25 Se 0.62034773010541 0.87965226989459 0.12034773010541 78.960 > 9 26 Se 0.87034773010541 0.12965226989459 0.12965226989459 78.960 > 10 27 Se 0.62965226989459 0.37034773010541 0.12965226989459 78.960 > 11 28 Se 0.12034773010541 0.12034773010541 0.37965226989459 78.960 > 12 29 Se 0.37965226989459 0.12034773010541 0.12034773010541 78.960 > 13 30 Se 0.87034773010541 0.37034773010541 0.37034773010541 78.960 > 14 31 Se 0.62965226989459 0.12965226989459 0.37034773010541 78.960 > 15 32 Se 0.87965226989459 0.87965226989459 0.37965226989459 78.960 > 16 33 Se 0.62034773010541 0.37965226989459 0.62034773010541 78.960 > 9 34 Se 0.87034773010541 0.62965226989459 0.62965226989459 78.960 > 10 35 Se 0.62965226989459 0.87034773010541 0.62965226989459 78.960 > 11 36 Se 0.12034773010541 0.62034773010541 0.87965226989459 78.960 > 12 37 Se 0.37965226989459 0.62034773010541 0.62034773010541 78.960 > 13 38 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 > 14 39 Se 0.62965226989459 0.62965226989459 0.87034773010541 78.960 > 15 40 Se 0.87965226989459 0.37965226989459 0.87965226989459 78.960 > 16 41 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 41 42 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 42 43 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 43 44 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 44 45 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 41 46 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 42 47 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 43 48 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 44 49 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 41 50 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 42 51 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 43 52 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 44 53 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 41 54 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 42 55 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 43 56 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 -------------------------- Born effective charges -------------------------- 1 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 2 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 3 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 4 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 5 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 6 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 7 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 8 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 9 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 10 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 11 Y 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 12 Y 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 13 Y 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 14 Y 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 ---------------------------------------------------------------------------- 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: -0.00000006 (xyz) -0.00000006 (xyz) -0.00000006 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:44:23]------------------------- 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 5.770414960000000 5.770414960000000 b 5.770414960000000 0.000000000000000 5.770414960000000 c 5.770414960000000 5.770414960000000 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 0.37965226989459 0.86104319031623 0.37965226989459 78.960 4 Se 0.38895680968377 0.87034773010541 0.87034773010541 78.960 5 Se 0.87034773010541 0.38895680968377 0.87034773010541 78.960 6 Se 0.37965226989459 0.37965226989459 0.86104319031623 78.960 7 Se 0.86104319031623 0.37965226989459 0.37965226989459 78.960 8 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 9 Se 0.87034773010541 0.87034773010541 0.38895680968377 78.960 10 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 11 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 12 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 13 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 14 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.540829920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540829920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.540829920000000 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 0.12034773010541 0.87965226989459 0.62034773010541 78.960 > 9 10 Se 0.37034773010541 0.12965226989459 0.62965226989459 78.960 > 10 11 Se 0.12965226989459 0.37034773010541 0.62965226989459 78.960 > 11 12 Se 0.62034773010541 0.12034773010541 0.87965226989459 78.960 > 12 13 Se 0.87965226989459 0.12034773010541 0.62034773010541 78.960 > 13 14 Se 0.37034773010541 0.37034773010541 0.87034773010541 78.960 > 14 15 Se 0.12965226989459 0.12965226989459 0.87034773010541 78.960 > 15 16 Se 0.37965226989459 0.87965226989459 0.87965226989459 78.960 > 16 17 Se 0.12034773010541 0.37965226989459 0.12034773010541 78.960 > 9 18 Se 0.37034773010541 0.62965226989459 0.12965226989459 78.960 > 10 19 Se 0.12965226989459 0.87034773010541 0.12965226989459 78.960 > 11 20 Se 0.62034773010541 0.62034773010541 0.37965226989459 78.960 > 12 21 Se 0.87965226989459 0.62034773010541 0.12034773010541 78.960 > 13 22 Se 0.37034773010541 0.87034773010541 0.37034773010541 78.960 > 14 23 Se 0.12965226989459 0.62965226989459 0.37034773010541 78.960 > 15 24 Se 0.37965226989459 0.37965226989459 0.37965226989459 78.960 > 16 25 Se 0.62034773010541 0.87965226989459 0.12034773010541 78.960 > 9 26 Se 0.87034773010541 0.12965226989459 0.12965226989459 78.960 > 10 27 Se 0.62965226989459 0.37034773010541 0.12965226989459 78.960 > 11 28 Se 0.12034773010541 0.12034773010541 0.37965226989459 78.960 > 12 29 Se 0.37965226989459 0.12034773010541 0.12034773010541 78.960 > 13 30 Se 0.87034773010541 0.37034773010541 0.37034773010541 78.960 > 14 31 Se 0.62965226989459 0.12965226989459 0.37034773010541 78.960 > 15 32 Se 0.87965226989459 0.87965226989459 0.37965226989459 78.960 > 16 33 Se 0.62034773010541 0.37965226989459 0.62034773010541 78.960 > 9 34 Se 0.87034773010541 0.62965226989459 0.62965226989459 78.960 > 10 35 Se 0.62965226989459 0.87034773010541 0.62965226989459 78.960 > 11 36 Se 0.12034773010541 0.62034773010541 0.87965226989459 78.960 > 12 37 Se 0.37965226989459 0.62034773010541 0.62034773010541 78.960 > 13 38 Se 0.87034773010541 0.87034773010541 0.87034773010541 78.960 > 14 39 Se 0.62965226989459 0.62965226989459 0.87034773010541 78.960 > 15 40 Se 0.87965226989459 0.37965226989459 0.87965226989459 78.960 > 16 41 Y 0.62500000000000 0.87500000000000 0.87500000000000 88.906 > 41 42 Y 0.87500000000000 0.87500000000000 0.62500000000000 88.906 > 42 43 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 > 43 44 Y 0.37500000000000 0.12500000000000 0.87500000000000 88.906 > 44 45 Y 0.62500000000000 0.37500000000000 0.37500000000000 88.906 > 41 46 Y 0.87500000000000 0.37500000000000 0.12500000000000 88.906 > 42 47 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 > 43 48 Y 0.37500000000000 0.62500000000000 0.37500000000000 88.906 > 44 49 Y 0.12500000000000 0.87500000000000 0.37500000000000 88.906 > 41 50 Y 0.37500000000000 0.87500000000000 0.12500000000000 88.906 > 42 51 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 > 43 52 Y 0.87500000000000 0.12500000000000 0.37500000000000 88.906 > 44 53 Y 0.12500000000000 0.37500000000000 0.87500000000000 88.906 > 41 54 Y 0.37500000000000 0.37500000000000 0.62500000000000 88.906 > 42 55 Y 0.62500000000000 0.62500000000000 0.62500000000000 88.906 > 43 56 Y 0.87500000000000 0.62500000000000 0.87500000000000 88.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 0.0000000 0.0000000 0.0000000 6.4989703 -------------------------- Born effective charges -------------------------- 1 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 2 Mg 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 0.0000000 0.0000000 0.0000000 2.4977337 3 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 4 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 5 Se -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 0.0873989 -0.0873989 0.0873989 -2.4250446 6 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 7 Se -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 8 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 9 Se -2.4250446 -0.0873989 0.0873989 -0.0873989 -2.4250446 0.0873989 0.0873989 0.0873989 -2.4250446 10 Se -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 -0.0873989 -0.0873989 -0.0873989 -2.4250446 11 Y 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 12 Y 3.6012224 0.6916182 -0.6916182 0.6916182 3.6012224 -0.6916182 -0.6916182 -0.6916182 3.6012224 13 Y 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 0.6916182 0.6916182 0.6916182 3.6012224 14 Y 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 -0.6916182 0.6916182 -0.6916182 3.6012224 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (xyz) -0.00000006 (xyz) -0.00000006 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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: 0.57, 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.299 ( -0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 -0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 -0.000 0.000) 0.000 2.360 ( 0.000 -0.000 0.000) 0.000 2.360 ( -0.000 0.000 -0.000) 0.000 2.452 ( 0.000 -0.000 -0.000) 0.000 2.452 ( 0.000 -0.000 0.000) 0.000 3.548 ( -0.000 0.000 0.000) 0.000 3.548 ( 0.000 -0.000 0.000) 0.000 3.548 ( 0.000 0.000 -0.000) 0.000 3.609 ( 0.000 -0.000 -0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 -0.000 -0.000) 0.000 3.768 ( 0.000 -0.000 0.000) 0.000 3.768 ( -0.000 0.000 0.000) 0.000 4.509 ( 0.000 -0.000 0.000) 0.000 4.509 ( -0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 -0.000) 0.000 4.545 ( 0.000 0.000 -0.000) 0.000 4.545 ( -0.000 -0.000 0.000) 0.000 4.603 ( -0.000 0.000 0.000) 0.000 4.603 ( 0.000 -0.000 0.000) 0.000 4.603 ( -0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 -0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 -0.000) 0.000 5.924 ( 0.000 -0.000 -0.000) 0.000 6.471 ( 0.000 -0.000 0.000) 0.000 6.471 ( 0.000 0.000 -0.000) 0.000 6.471 ( 0.000 0.000 -0.000) 0.000 6.962 ( -0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 -0.000 -0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 -0.000 0.000) 0.000 7.588 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -10.977 10.977 10.977) 19.012 0.367 ( -10.977 10.977 10.977) 19.012 0.818 ( -24.643 24.643 24.643) 42.683 1.310 ( -0.622 0.622 0.622) 1.077 1.350 ( -2.889 2.889 2.889) 5.004 1.350 ( -2.889 2.889 2.889) 5.004 2.363 ( -0.095 0.095 0.095) 0.165 2.363 ( -0.095 0.095 0.095) 0.165 2.399 ( 2.870 -2.870 -2.870) 4.970 2.399 ( 2.870 -2.870 -2.870) 4.970 2.433 ( -2.399 2.399 2.399) 4.156 3.548 ( 0.951 -0.951 -0.951) 1.647 3.548 ( 0.951 -0.951 -0.951) 1.647 3.564 ( -0.922 0.922 0.922) 1.597 3.613 ( -1.141 1.141 1.141) 1.975 3.613 ( -1.141 1.141 1.141) 1.975 3.701 ( 4.148 -4.148 -4.148) 7.184 3.811 ( -2.377 2.377 2.377) 4.117 3.811 ( -2.377 2.377 2.377) 4.117 4.487 ( 3.122 -3.122 -3.122) 5.407 4.507 ( 0.311 -0.311 -0.311) 0.539 4.507 ( 0.311 -0.311 -0.311) 0.539 4.549 ( -0.325 0.325 0.325) 0.563 4.549 ( -0.325 0.325 0.325) 0.563 4.604 ( -0.059 0.059 0.059) 0.102 4.657 ( -3.190 3.190 3.190) 5.525 4.657 ( -3.190 3.190 3.190) 5.525 4.941 ( -2.685 2.685 2.685) 4.650 4.974 ( -0.574 0.574 0.574) 0.994 4.974 ( -0.574 0.574 0.574) 0.994 5.461 ( 1.673 -1.673 -1.673) 2.898 5.830 ( 3.930 -3.930 -3.930) 6.807 6.425 ( 2.833 -2.833 -2.833) 4.906 6.425 ( 2.833 -2.833 -2.833) 4.906 6.763 ( -4.701 4.701 4.701) 8.142 6.919 ( 2.459 -2.459 -2.459) 4.259 7.356 ( 0.477 -0.477 -0.477) 0.827 7.356 ( 0.477 -0.477 -0.477) 0.827 7.573 ( 0.879 -0.879 -0.879) 1.522 7.573 ( 0.879 -0.879 -0.879) 1.522 7.596 ( -0.474 0.474 0.474) 0.820 8.493 ( 1.603 -1.603 -1.603) 2.777 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -9.540 9.540 9.540) 16.523 0.703 ( -9.540 9.540 9.540) 16.523 1.336 ( -0.867 0.867 0.867) 1.502 1.459 ( -3.263 3.263 3.263) 5.652 1.459 ( -3.263 3.263 3.263) 5.652 1.584 ( -22.267 22.267 22.267) 38.567 2.270 ( 4.087 -4.087 -4.087) 7.080 2.270 ( 4.087 -4.087 -4.087) 7.080 2.387 ( -0.855 0.855 0.855) 1.481 2.387 ( -0.855 0.855 0.855) 1.481 2.540 ( -3.952 3.952 3.952) 6.845 3.491 ( 2.034 -2.034 -2.034) 3.523 3.491 ( 2.034 -2.034 -2.034) 3.523 3.502 ( 7.942 -7.942 -7.942) 13.757 3.602 ( -1.295 1.295 1.295) 2.242 3.678 ( -2.300 2.300 2.300) 3.983 3.678 ( -2.300 2.300 2.300) 3.983 3.899 ( -2.660 2.660 2.660) 4.608 3.899 ( -2.660 2.660 2.660) 4.608 4.368 ( 3.908 -3.908 -3.908) 6.769 4.489 ( 0.717 -0.717 -0.717) 1.242 4.489 ( 0.717 -0.717 -0.717) 1.242 4.560 ( -0.278 0.278 0.278) 0.482 4.560 ( -0.278 0.278 0.278) 0.482 4.607 ( -0.078 0.078 0.078) 0.136 4.780 ( -3.488 3.488 3.488) 6.042 4.780 ( -3.488 3.488 3.488) 6.042 5.029 ( -3.497 3.497 3.497) 6.057 5.029 ( -3.497 3.497 3.497) 6.057 5.035 ( -2.737 2.737 2.737) 4.741 5.309 ( 7.308 -7.308 -7.308) 12.658 5.801 ( -2.628 2.628 2.628) 4.551 6.289 ( 5.423 -5.423 -5.423) 9.394 6.289 ( 5.423 -5.423 -5.423) 9.394 6.779 ( 4.630 -4.630 -4.630) 8.020 6.943 ( -4.448 4.448 4.448) 7.705 7.340 ( 0.444 -0.444 -0.444) 0.769 7.340 ( 0.444 -0.444 -0.444) 0.769 7.535 ( 1.357 -1.357 -1.357) 2.350 7.535 ( 1.357 -1.357 -1.357) 2.350 7.615 ( -0.684 0.684 0.684) 1.185 8.425 ( 2.363 -2.363 -2.363) 4.092 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -6.672 6.672 6.672) 11.556 0.973 ( -6.672 6.672 6.672) 11.556 1.361 ( -0.605 0.605 0.605) 1.047 1.530 ( -0.797 0.797 0.797) 1.380 1.530 ( -0.797 0.797 0.797) 1.380 2.156 ( 2.568 -2.568 -2.568) 4.447 2.156 ( 2.568 -2.568 -2.568) 4.447 2.247 ( -18.265 18.265 18.265) 31.635 2.418 ( -0.895 0.895 0.895) 1.551 2.418 ( -0.895 0.895 0.895) 1.551 2.668 ( -3.437 3.437 3.437) 5.953 3.197 ( 10.681 -10.681 -10.681) 18.499 3.435 ( 1.276 -1.276 -1.276) 2.210 3.435 ( 1.276 -1.276 -1.276) 2.210 3.640 ( -0.910 0.910 0.910) 1.575 3.742 ( -1.476 1.476 1.476) 2.556 3.742 ( -1.476 1.476 1.476) 2.556 3.968 ( -1.507 1.507 1.507) 2.610 3.968 ( -1.507 1.507 1.507) 2.610 4.251 ( 3.010 -3.010 -3.010) 5.214 4.468 ( 0.499 -0.499 -0.499) 0.864 4.468 ( 0.499 -0.499 -0.499) 0.864 4.564 ( 0.003 -0.003 -0.003) 0.005 4.564 ( 0.003 -0.003 -0.003) 0.005 4.609 ( -0.052 0.052 0.052) 0.090 4.846 ( -0.825 0.825 0.825) 1.429 4.846 ( -0.825 0.825 0.825) 1.429 5.066 ( 5.623 -5.623 -5.623) 9.740 5.109 ( -0.884 0.884 0.884) 1.530 5.209 ( -6.556 6.556 6.556) 11.355 5.209 ( -6.556 6.556 6.556) 11.355 5.950 ( -5.573 5.573 5.573) 9.654 6.090 ( 6.226 -6.226 -6.226) 10.783 6.090 ( 6.226 -6.226 -6.226) 10.783 6.602 ( 5.726 -5.726 -5.726) 9.917 7.063 ( -2.592 2.592 2.592) 4.490 7.331 ( 0.105 -0.105 -0.105) 0.181 7.331 ( 0.105 -0.105 -0.105) 0.181 7.493 ( 1.096 -1.096 -1.096) 1.898 7.493 ( 1.096 -1.096 -1.096) 1.898 7.637 ( -0.600 0.600 0.600) 1.039 8.354 ( 1.781 -1.781 -1.781) 3.084 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -0.000 0.000 0.000) 0.000 1.094 ( -0.000 0.000 0.000) 0.000 1.371 ( -0.000 0.000 0.000) 0.000 1.531 ( -0.000 0.000 0.000) 0.000 1.531 ( -0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.435 ( -0.000 0.000 0.000) 0.000 2.435 ( -0.000 0.000 0.000) 0.000 2.711 ( 0.000 -0.000 -0.000) 0.000 2.716 ( -0.000 0.000 0.000) 0.000 2.873 ( -0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 0.000) 0.000 3.655 ( -0.000 0.000 0.000) 0.000 3.767 ( -0.000 0.000 0.000) 0.000 3.767 ( -0.000 0.000 0.000) 0.000 3.993 ( -0.000 0.000 0.000) 0.000 3.993 ( -0.000 0.000 0.000) 0.000 4.197 ( -0.000 0.000 0.000) 0.000 4.459 ( -0.000 0.000 0.000) 0.000 4.459 ( -0.000 0.000 0.000) 0.000 4.564 ( -0.000 0.000 0.000) 0.000 4.564 ( -0.000 0.000 0.000) 0.000 4.610 ( -0.000 0.000 0.000) 0.000 4.857 ( -0.000 0.000 0.000) 0.000 4.857 ( -0.000 0.000 0.000) 0.000 4.960 ( -0.000 0.000 0.000) 0.000 5.130 ( -0.000 0.000 0.000) 0.000 5.347 ( -0.000 0.000 0.000) 0.000 5.347 ( -0.000 0.000 0.000) 0.000 5.962 ( -0.000 0.000 0.000) 0.000 5.962 ( -0.000 0.000 0.000) 0.000 6.074 ( -0.000 0.000 0.000) 0.000 6.478 ( -0.000 0.000 0.000) 0.000 7.105 ( -0.000 0.000 0.000) 0.000 7.330 ( -0.000 0.000 0.000) 0.000 7.330 ( -0.000 0.000 0.000) 0.000 7.473 ( -0.000 0.000 0.000) 0.000 7.473 ( -0.000 0.000 0.000) 0.000 7.648 ( -0.000 0.000 0.000) 0.000 8.323 ( -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 -0.000 20.065) 20.065 0.455 ( 0.000 -0.000 20.065) 20.065 0.904 ( 0.000 -0.000 40.145) 40.145 1.342 ( 0.000 -0.000 3.777) 3.777 1.342 ( 0.000 -0.000 3.777) 3.777 1.371 ( 0.000 -0.000 6.324) 6.324 2.348 ( -0.000 0.000 -7.585) 7.585 2.363 ( 0.000 -0.000 0.339) 0.339 2.363 ( 0.000 -0.000 0.339) 0.339 2.423 ( -0.000 0.000 -2.617) 2.617 2.466 ( 0.000 -0.000 6.684) 6.684 3.549 ( 0.000 -0.000 0.108) 0.108 3.582 ( 0.000 -0.000 2.789) 2.789 3.582 ( 0.000 -0.000 2.789) 2.789 3.607 ( -0.000 0.000 -0.173) 0.173 3.637 ( 0.000 -0.000 2.564) 2.564 3.751 ( -0.000 0.000 -1.193) 1.193 3.751 ( -0.000 0.000 -1.193) 1.193 3.803 ( 0.000 -0.000 1.574) 1.574 4.478 ( -0.000 0.000 -2.320) 2.320 4.478 ( -0.000 0.000 -2.320) 2.320 4.488 ( -0.000 0.000 -4.371) 4.371 4.562 ( 0.000 -0.000 0.465) 0.465 4.562 ( 0.000 -0.000 0.465) 0.465 4.625 ( 0.000 -0.000 1.977) 1.977 4.678 ( 0.000 -0.000 7.235) 7.235 4.678 ( 0.000 -0.000 7.235) 7.235 4.902 ( -0.000 0.000 -2.188) 2.188 4.961 ( -0.000 0.000 -0.556) 0.556 5.042 ( 0.000 -0.000 9.365) 9.365 5.419 ( -0.000 0.000 -7.395) 7.395 5.803 ( -0.000 0.000 -7.039) 7.039 6.432 ( -0.000 0.000 -3.653) 3.653 6.432 ( -0.000 0.000 -3.653) 3.653 6.709 ( 0.000 -0.000 2.066) 2.066 6.903 ( -0.000 0.000 -5.386) 5.386 7.357 ( -0.000 0.000 -0.769) 0.769 7.357 ( -0.000 0.000 -0.769) 0.769 7.556 ( -0.000 0.000 -2.750) 2.750 7.556 ( -0.000 0.000 -2.750) 2.750 7.631 ( 0.000 -0.000 3.962) 3.962 8.497 ( -0.000 0.000 -2.115) 2.115 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -4.302 4.302 16.377) 17.471 0.717 ( -4.114 4.114 18.557) 19.448 1.367 ( -4.215 4.215 9.485) 11.203 1.372 ( 1.093 -1.093 4.760) 5.005 1.482 ( -1.989 1.989 7.624) 8.126 1.522 ( -11.273 11.273 26.346) 30.794 2.248 ( 1.748 -1.748 -6.610) 7.057 2.334 ( 3.673 -3.673 -3.424) 6.222 2.381 ( -0.327 0.327 0.311) 0.557 2.387 ( -1.192 1.192 1.439) 2.217 2.551 ( -0.148 0.148 8.177) 8.179 3.545 ( 1.822 -1.822 -0.115) 2.579 3.553 ( 4.427 -4.427 1.329) 6.400 3.580 ( -0.515 0.515 0.468) 0.866 3.591 ( 6.684 -6.684 -2.777) 9.852 3.650 ( -1.891 1.891 2.201) 3.463 3.712 ( -0.310 0.310 4.643) 4.663 3.791 ( -4.053 4.053 -0.421) 5.747 3.895 ( -3.897 3.897 1.228) 5.647 4.371 ( 3.020 -3.020 -5.176) 6.711 4.453 ( -0.336 0.336 -2.991) 3.029 4.488 ( -0.686 0.686 -3.544) 3.674 4.565 ( -0.060 0.060 0.213) 0.229 4.605 ( -2.028 2.028 2.182) 3.603 4.635 ( 1.126 -1.126 2.660) 3.099 4.738 ( 0.971 -0.971 6.292) 6.440 4.806 ( -2.250 2.250 8.784) 9.342 4.910 ( -3.633 3.633 -2.763) 5.833 4.969 ( -1.830 1.830 0.100) 2.590 5.167 ( 0.285 -0.285 13.439) 13.445 5.282 ( 1.809 -1.809 -14.947) 15.164 5.769 ( -1.649 1.649 0.393) 2.365 6.320 ( 4.610 -4.610 -5.887) 8.784 6.346 ( 3.303 -3.303 -5.597) 7.291 6.790 ( 0.212 -0.212 -4.850) 4.859 6.822 ( -4.287 4.287 -4.074) 7.305 7.343 ( 0.250 -0.250 -0.954) 1.017 7.357 ( -0.470 0.470 0.129) 0.678 7.518 ( 0.344 -0.344 -3.244) 3.280 7.524 ( -0.208 0.208 -3.150) 3.164 7.664 ( 1.661 -1.661 5.232) 5.735 8.442 ( 2.087 -2.087 -3.227) 4.372 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -4.328 4.328 11.523) 13.048 1.001 ( -3.408 3.408 17.369) 18.026 1.398 ( 1.286 -1.286 4.592) 4.939 1.477 ( -2.948 2.948 1.318) 4.372 1.581 ( 0.347 -0.347 5.653) 5.674 2.100 ( -9.018 9.018 14.659) 19.430 2.160 ( -3.982 3.982 3.623) 6.697 2.198 ( 3.967 -3.967 -4.049) 6.919 2.406 ( -0.936 0.936 0.854) 1.575 2.435 ( -0.420 0.420 3.684) 3.732 2.639 ( -1.255 1.255 4.913) 5.224 3.327 ( 10.269 -10.269 -7.478) 16.334 3.488 ( 2.780 -2.780 -0.004) 3.932 3.509 ( 4.023 -4.023 5.386) 7.834 3.612 ( -1.674 1.674 -0.081) 2.369 3.717 ( -1.963 1.963 2.154) 3.514 3.775 ( -0.039 0.039 4.328) 4.329 3.886 ( -4.311 4.311 -0.163) 6.098 3.970 ( -2.062 2.062 0.593) 2.976 4.250 ( 2.496 -2.496 -5.429) 6.475 4.433 ( -0.805 0.805 -2.725) 2.953 4.450 ( -0.184 0.184 -4.756) 4.763 4.569 ( -0.052 0.052 0.151) 0.168 4.638 ( 1.306 -1.306 2.861) 3.405 4.648 ( 2.029 -2.029 5.394) 6.110 4.784 ( -2.333 2.333 -0.601) 3.354 4.877 ( 0.715 -0.715 1.806) 2.070 4.999 ( -4.618 4.618 -0.771) 6.575 5.058 ( 1.935 -1.935 -13.520) 13.794 5.111 ( -6.794 6.794 7.436) 12.150 5.310 ( 0.691 -0.691 13.495) 13.531 5.880 ( -5.268 5.268 4.443) 8.675 6.136 ( 5.566 -5.566 -5.989) 9.890 6.173 ( 5.851 -5.851 -7.320) 11.048 6.629 ( 4.273 -4.273 -8.888) 10.748 6.927 ( -6.536 6.536 -5.298) 10.653 7.330 ( 0.017 -0.017 -0.976) 0.976 7.380 ( -0.272 0.272 2.556) 2.585 7.479 ( 0.205 -0.205 -2.434) 2.451 7.502 ( -0.300 0.300 -1.815) 1.864 7.671 ( 2.609 -2.609 4.778) 6.036 8.355 ( 1.764 -1.764 -4.128) 4.823 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.667 0.667 5.154) 5.240 1.198 ( 2.125 -2.125 13.499) 13.830 1.411 ( 1.724 -1.724 3.871) 4.575 1.536 ( -1.395 1.395 2.107) 2.886 1.575 ( 3.164 -3.164 1.589) 4.748 2.065 ( -0.719 0.719 -5.361) 5.457 2.112 ( 0.702 -0.702 -1.957) 2.195 2.429 ( -0.498 0.498 0.146) 0.720 2.459 ( 0.298 -0.298 2.596) 2.630 2.621 ( -8.662 8.662 8.995) 15.198 2.718 ( -3.553 3.553 6.761) 8.424 2.992 ( 12.351 -12.351 -7.302) 18.931 3.436 ( 1.872 -1.872 0.055) 2.647 3.507 ( 3.300 -3.300 8.365) 9.579 3.638 ( -0.957 0.957 -0.554) 1.463 3.773 ( -0.883 0.883 1.983) 2.344 3.793 ( 1.339 -1.339 1.653) 2.513 3.958 ( -2.574 2.574 -0.535) 3.679 3.991 ( -0.004 0.004 -0.943) 0.943 4.168 ( 0.045 -0.045 -3.589) 3.589 4.403 ( -1.510 1.510 -6.470) 6.813 4.434 ( -1.362 1.362 -1.464) 2.419 4.572 ( 0.011 -0.011 0.379) 0.379 4.640 ( 1.422 -1.422 2.899) 3.528 4.650 ( 3.190 -3.190 6.015) 7.519 4.822 ( -2.284 2.284 -1.476) 3.551 4.861 ( 0.828 -0.828 -1.000) 1.540 4.905 ( -0.947 0.947 -7.248) 7.370 5.099 ( -2.370 2.370 -0.044) 3.352 5.339 ( -4.473 4.473 7.793) 10.038 5.388 ( 2.129 -2.129 3.403) 4.544 5.967 ( 4.116 -4.116 -7.363) 9.386 5.983 ( 0.839 -0.839 1.234) 1.712 6.068 ( -2.222 2.222 3.994) 5.082 6.458 ( 1.745 -1.745 -6.607) 7.053 6.979 ( -4.961 4.961 -7.808) 10.497 7.321 ( -0.252 0.252 -1.169) 1.222 7.418 ( 0.442 -0.442 4.455) 4.499 7.465 ( -0.476 0.476 -0.524) 0.853 7.490 ( 1.013 -1.013 0.488) 1.514 7.658 ( 2.012 -2.012 2.340) 3.684 8.295 ( -0.450 0.450 -3.647) 3.702 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 6.680 -6.680 -1.781) 9.613 1.166 ( 9.697 -9.697 5.812) 14.894 1.405 ( 2.171 -2.171 2.923) 4.239 1.525 ( 1.601 -1.601 -0.926) 2.446 1.584 ( 1.108 -1.108 3.405) 3.749 2.070 ( -4.858 4.858 -3.843) 7.872 2.118 ( -1.863 1.863 0.260) 2.648 2.427 ( 0.472 -0.472 -0.601) 0.899 2.455 ( 2.332 -2.332 2.018) 3.867 2.510 ( 17.536 -17.536 -8.151) 26.105 2.667 ( 1.025 -1.025 -4.603) 4.826 3.094 ( -9.975 9.975 11.156) 17.985 3.415 ( 0.016 -0.016 0.058) 0.062 3.532 ( 3.097 -3.097 8.987) 9.998 3.638 ( 0.217 -0.217 -1.057) 1.101 3.762 ( 2.094 -2.094 -0.250) 2.972 3.790 ( 1.210 -1.210 1.506) 2.280 3.952 ( 1.487 -1.487 -3.414) 4.010 3.985 ( -0.535 0.535 -0.585) 0.957 4.180 ( -3.380 3.380 -1.335) 4.962 4.393 ( -3.431 3.431 -5.076) 7.022 4.457 ( -1.479 1.479 -0.124) 2.095 4.576 ( 0.111 -0.111 0.630) 0.649 4.639 ( 1.512 -1.512 2.824) 3.542 4.646 ( 3.101 -3.101 6.111) 7.522 4.825 ( 0.655 -0.655 -2.759) 2.910 4.852 ( -1.426 1.426 -0.467) 2.070 4.943 ( -6.275 6.275 -1.190) 8.954 5.085 ( 1.945 -1.945 -4.090) 4.929 5.292 ( 5.063 -5.063 -2.347) 7.534 5.358 ( 7.372 -7.372 0.853) 10.460 5.948 ( -7.054 7.054 -1.025) 10.028 5.980 ( 2.927 -2.927 -4.666) 6.237 6.122 ( -1.215 1.215 9.105) 9.266 6.504 ( -6.841 6.841 1.770) 9.836 6.976 ( -2.846 2.846 -8.289) 9.215 7.317 ( -0.480 0.480 -0.908) 1.134 7.438 ( 3.532 -3.532 5.656) 7.546 7.477 ( -0.188 0.188 0.371) 0.457 7.486 ( -1.186 1.186 0.883) 1.895 7.639 ( 0.777 -0.777 -0.123) 1.105 8.304 ( -2.912 2.912 -1.566) 4.407 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 10.586 -10.586 -3.690) 15.419 0.950 ( 13.364 -13.364 1.967) 19.001 1.384 ( 2.408 -2.408 2.474) 4.209 1.461 ( 2.308 -2.308 -3.493) 4.781 1.523 ( 4.773 -4.773 -2.452) 7.181 1.952 ( 23.370 -23.370 -6.069) 33.603 2.191 ( -4.034 4.034 0.987) 5.790 2.199 ( -6.194 6.194 0.225) 8.762 2.402 ( 1.057 -1.057 -0.526) 1.585 2.425 ( 2.373 -2.373 1.325) 3.608 2.582 ( 2.793 -2.793 -3.144) 5.049 3.392 ( -8.885 8.885 5.266) 13.624 3.439 ( -2.096 2.096 0.236) 2.973 3.574 ( 1.809 -1.809 8.535) 8.910 3.610 ( 1.051 -1.051 -1.092) 1.844 3.701 ( 2.348 -2.348 -1.604) 3.687 3.751 ( 3.300 -3.300 0.538) 4.698 3.858 ( 2.209 -2.209 -5.509) 6.333 3.969 ( 1.687 -1.687 -0.080) 2.387 4.268 ( -5.298 5.298 -0.758) 7.530 4.433 ( -3.311 3.311 -1.621) 4.955 4.490 ( -1.222 1.222 0.494) 1.798 4.576 ( 0.586 -0.586 0.480) 0.958 4.634 ( 1.515 -1.515 2.202) 3.072 4.646 ( 3.089 -3.089 5.839) 7.293 4.769 ( 1.389 -1.389 -3.694) 4.184 4.856 ( 2.795 -2.795 -0.187) 3.958 4.934 ( 0.866 -0.866 -7.747) 7.843 5.147 ( -8.515 8.515 1.311) 12.114 5.159 ( 8.510 -8.510 -0.945) 12.073 5.175 ( 3.993 -3.993 0.689) 5.689 5.832 ( 3.920 -3.920 -3.895) 6.775 6.145 ( -9.056 9.056 1.162) 12.859 6.283 ( -3.712 3.712 6.904) 8.673 6.690 ( -7.159 7.159 2.328) 10.389 6.920 ( 0.535 -0.535 -6.643) 6.686 7.324 ( -0.760 0.760 -0.276) 1.110 7.407 ( 3.277 -3.277 3.380) 5.736 7.497 ( -1.150 1.150 0.013) 1.627 7.527 ( -1.420 1.420 0.957) 2.225 7.625 ( 0.276 -0.276 -0.312) 0.500 8.374 ( -3.781 3.781 0.224) 5.352 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 12.298 -12.298 0.000) 17.392 0.651 ( 14.726 -14.726 0.000) 20.825 1.259 ( 22.380 -22.380 0.000) 31.650 1.354 ( 2.264 -2.264 0.000) 3.201 1.372 ( 2.743 -2.743 0.000) 3.880 1.476 ( 10.915 -10.915 0.000) 15.436 2.300 ( -5.166 5.166 0.000) 7.305 2.331 ( -4.412 4.412 0.000) 6.240 2.377 ( 0.878 -0.878 0.000) 1.241 2.393 ( 0.796 -0.796 0.000) 1.126 2.493 ( 3.676 -3.676 0.000) 5.198 3.501 ( -3.052 3.052 0.000) 4.316 3.556 ( -2.566 2.566 0.000) 3.629 3.578 ( 1.179 -1.179 0.000) 1.668 3.624 ( 0.812 -0.812 0.000) 1.149 3.656 ( -2.258 2.258 0.000) 3.193 3.672 ( 3.827 -3.827 0.000) 5.413 3.779 ( 1.163 -1.163 0.000) 1.645 3.908 ( 3.961 -3.961 0.000) 5.602 4.378 ( -5.128 5.128 0.000) 7.253 4.489 ( -2.360 2.360 0.000) 3.337 4.517 ( -0.971 0.971 0.000) 1.373 4.556 ( 1.482 -1.482 0.000) 2.096 4.619 ( 3.105 -3.105 0.000) 4.391 4.619 ( 0.923 -0.923 0.000) 1.305 4.694 ( 3.003 -3.003 0.000) 4.246 4.727 ( 4.985 -4.985 0.000) 7.049 4.923 ( -1.062 1.062 0.000) 1.502 5.020 ( 3.766 -3.766 0.000) 5.325 5.054 ( 5.397 -5.397 0.000) 7.632 5.368 ( -7.832 7.832 0.000) 11.076 5.774 ( -0.893 0.893 0.000) 1.262 6.325 ( -6.652 6.652 0.000) 9.407 6.398 ( -3.114 3.114 0.000) 4.405 6.824 ( 4.029 -4.029 0.000) 5.699 6.843 ( -5.378 5.378 0.000) 7.606 7.341 ( -0.877 0.877 0.000) 1.240 7.375 ( 1.358 -1.358 0.000) 1.920 7.530 ( -1.942 1.942 0.000) 2.747 7.561 ( -1.157 1.157 0.000) 1.637 7.615 ( 0.668 -0.668 0.000) 0.945 8.453 ( -3.018 3.018 0.000) 4.268 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 -0.000 15.459) 15.459 0.846 ( 0.000 -0.000 15.459) 15.459 1.451 ( 0.000 -0.000 5.957) 5.957 1.451 ( 0.000 -0.000 5.957) 5.957 1.553 ( 0.000 -0.000 9.981) 9.981 1.699 ( 0.000 -0.000 32.203) 32.203 2.225 ( -0.000 0.000 -2.041) 2.041 2.338 ( -0.000 0.000 -5.220) 5.220 2.376 ( 0.000 -0.000 0.918) 0.918 2.376 ( 0.000 -0.000 0.918) 0.918 2.680 ( 0.000 -0.000 12.966) 12.966 3.554 ( 0.000 -0.000 0.315) 0.315 3.601 ( -0.000 0.000 -0.382) 0.382 3.629 ( 0.000 -0.000 0.264) 0.264 3.629 ( 0.000 -0.000 0.264) 0.264 3.716 ( 0.000 -0.000 4.501) 4.501 3.756 ( 0.000 -0.000 2.748) 2.748 3.756 ( 0.000 -0.000 2.748) 2.748 3.774 ( -0.000 0.000 -4.743) 4.743 4.378 ( -0.000 0.000 -5.830) 5.830 4.414 ( -0.000 0.000 -3.529) 3.529 4.414 ( -0.000 0.000 -3.529) 3.529 4.565 ( -0.000 0.000 -0.060) 0.060 4.565 ( -0.000 0.000 -0.060) 0.060 4.684 ( 0.000 -0.000 3.327) 3.327 4.800 ( -0.000 0.000 -6.768) 6.768 4.896 ( 0.000 -0.000 12.278) 12.278 4.896 ( 0.000 -0.000 12.278) 12.278 4.941 ( -0.000 0.000 -1.338) 1.338 5.108 ( -0.000 0.000 -18.963) 18.963 5.334 ( 0.000 -0.000 16.483) 16.483 5.762 ( 0.000 -0.000 2.792) 2.792 6.310 ( -0.000 0.000 -7.557) 7.557 6.310 ( -0.000 0.000 -7.557) 7.557 6.697 ( -0.000 0.000 -3.753) 3.753 6.736 ( -0.000 0.000 -9.685) 9.685 7.331 ( -0.000 0.000 -1.632) 1.632 7.331 ( -0.000 0.000 -1.632) 1.632 7.485 ( -0.000 0.000 -3.321) 3.321 7.485 ( -0.000 0.000 -3.321) 3.321 7.756 ( 0.000 -0.000 7.458) 7.458 8.428 ( -0.000 0.000 -4.307) 4.307 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -2.144 2.144 11.217) 11.620 1.074 ( -6.209 6.209 13.183) 15.840 1.496 ( 1.706 -1.706 6.114) 6.573 1.499 ( 1.172 -1.172 6.410) 6.621 1.667 ( 0.236 -0.236 9.154) 9.160 2.106 ( -7.961 7.961 20.382) 23.285 2.170 ( 3.994 -3.994 0.550) 5.675 2.229 ( 3.578 -3.578 -6.071) 7.904 2.397 ( -0.724 0.724 0.923) 1.379 2.440 ( -3.496 3.496 4.464) 6.662 2.778 ( 4.462 -4.462 12.448) 13.957 3.468 ( 9.102 -9.102 -5.617) 14.044 3.540 ( 1.900 -1.900 -0.351) 2.710 3.587 ( -0.454 0.454 0.223) 0.679 3.673 ( -3.246 3.246 -0.222) 4.596 3.680 ( 4.425 -4.425 6.541) 9.053 3.806 ( -2.004 2.004 3.425) 4.445 3.822 ( -2.296 2.296 3.058) 4.460 3.871 ( -5.352 5.352 -2.121) 7.860 4.264 ( 3.220 -3.220 -5.100) 6.837 4.379 ( -0.108 0.108 -6.412) 6.414 4.382 ( -0.706 0.706 -3.277) 3.425 4.565 ( -0.158 0.158 -0.104) 0.246 4.622 ( -4.496 4.496 0.031) 6.359 4.708 ( 1.248 -1.248 3.822) 4.210 4.740 ( -1.370 1.370 -6.008) 6.313 4.902 ( -0.028 0.028 -17.139) 17.139 4.908 ( 1.143 -1.143 -0.755) 1.784 5.016 ( 1.167 -1.167 11.882) 11.996 5.089 ( -4.400 4.400 11.753) 13.299 5.499 ( 2.032 -2.032 15.476) 15.741 5.839 ( -3.011 3.011 5.361) 6.847 6.173 ( 3.664 -3.664 -7.038) 8.739 6.183 ( 3.295 -3.295 -9.235) 10.344 6.597 ( 2.449 -2.449 -10.598) 11.149 6.712 ( -5.903 5.903 -7.762) 11.399 7.312 ( -0.105 0.105 -1.923) 1.929 7.340 ( -2.382 2.382 -1.790) 3.815 7.453 ( -0.089 0.089 -2.273) 2.276 7.465 ( -1.000 1.000 -1.861) 2.337 7.815 ( 2.622 -2.622 8.451) 9.229 8.349 ( 2.103 -2.103 -5.429) 6.190 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -1.473 1.473 5.963) 6.316 1.366 ( -6.528 6.528 13.492) 16.348 1.513 ( 2.390 -2.390 5.297) 6.284 1.533 ( 2.030 -2.030 5.360) 6.080 1.697 ( 4.734 -4.734 4.810) 8.244 2.033 ( 4.368 -4.368 -6.070) 8.660 2.102 ( 1.585 -1.585 -4.455) 4.987 2.415 ( -5.854 5.854 4.582) 9.462 2.420 ( -0.554 0.554 0.385) 0.873 2.650 ( -5.013 5.013 13.946) 15.645 2.760 ( 4.480 -4.480 6.031) 8.747 3.188 ( 11.123 -11.123 -5.222) 16.575 3.485 ( 2.494 -2.494 -0.283) 3.539 3.612 ( -1.208 1.208 0.178) 1.718 3.685 ( 3.211 -3.211 9.324) 10.371 3.747 ( -3.110 3.110 0.558) 4.434 3.844 ( 1.244 -1.244 1.976) 2.646 3.899 ( -2.464 2.464 1.165) 3.674 3.950 ( -3.052 3.052 -1.275) 4.501 4.154 ( 2.190 -2.190 -3.342) 4.556 4.283 ( -0.227 0.227 -10.453) 10.458 4.379 ( -1.700 1.700 -1.977) 3.112 4.569 ( -0.276 0.276 -0.013) 0.391 4.711 ( -2.279 2.279 -0.856) 3.335 4.717 ( 1.767 -1.767 4.061) 4.768 4.736 ( -3.329 3.329 -2.745) 5.449 4.780 ( -2.501 2.501 -8.360) 9.077 4.867 ( 1.178 -1.178 -2.027) 2.623 5.114 ( 0.805 -0.805 9.870) 9.936 5.331 ( -5.782 5.782 11.698) 14.273 5.510 ( 6.369 -6.369 2.115) 9.252 5.976 ( 5.519 -5.519 -10.438) 13.034 5.992 ( -3.681 3.681 5.863) 7.840 6.086 ( 0.347 -0.347 2.893) 2.934 6.421 ( 2.899 -2.899 -9.281) 10.146 6.756 ( -6.715 6.715 -9.600) 13.504 7.297 ( -0.384 0.384 -1.683) 1.769 7.387 ( -3.368 3.368 -1.338) 4.948 7.445 ( -0.654 0.654 -0.748) 1.189 7.484 ( -1.347 1.347 -0.097) 1.908 7.822 ( 5.334 -5.334 8.362) 11.262 8.245 ( 0.992 -0.992 -6.000) 6.162 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 3.312 -3.312 1.172) 4.828 1.472 ( 9.808 -9.808 8.417) 16.225 1.507 ( 2.882 -2.882 3.993) 5.705 1.588 ( 5.679 -5.679 -0.621) 8.055 1.625 ( -3.254 3.254 6.942) 8.329 1.897 ( -2.700 2.700 -9.820) 10.536 2.079 ( -1.423 1.423 -0.865) 2.191 2.427 ( 0.007 -0.007 -0.207) 0.207 2.524 ( -1.275 1.275 2.976) 3.480 2.633 ( 4.569 -4.569 -1.095) 6.554 2.841 ( 14.482 -14.482 -1.519) 20.537 2.994 ( -7.910 7.910 5.752) 12.579 3.435 ( 1.737 -1.737 -0.099) 2.458 3.631 ( -0.341 0.341 -0.120) 0.496 3.713 ( 3.751 -3.751 8.313) 9.861 3.806 ( -1.273 1.273 0.815) 1.976 3.810 ( 2.405 -2.405 -0.554) 3.446 3.951 ( -1.809 1.809 -0.133) 2.561 3.967 ( 1.384 -1.384 1.009) 2.203 4.106 ( -0.894 0.894 -2.995) 3.251 4.223 ( -4.923 4.923 -7.793) 10.450 4.410 ( -2.269 2.269 -0.590) 3.263 4.577 ( -0.320 0.320 0.110) 0.465 4.719 ( 2.057 -2.057 3.789) 4.777 4.729 ( -1.141 1.141 -0.035) 1.614 4.794 ( -3.041 3.041 0.238) 4.307 4.811 ( -3.714 3.714 -1.626) 5.499 4.814 ( 1.167 -1.167 -2.917) 3.352 5.159 ( 4.836 -4.836 5.591) 8.834 5.344 ( 3.871 -3.871 -5.428) 7.709 5.532 ( 2.521 -2.521 9.298) 9.958 5.781 ( -2.178 2.178 -9.131) 9.637 6.018 ( 3.431 -3.431 -0.221) 4.858 6.195 ( -0.984 0.984 6.751) 6.893 6.362 ( -5.427 5.427 -1.912) 7.910 6.799 ( -5.684 5.684 -6.859) 10.567 7.294 ( -0.618 0.618 -0.854) 1.221 7.450 ( -2.842 2.842 0.018) 4.019 7.464 ( -1.309 1.309 0.140) 1.856 7.501 ( -0.059 0.059 -0.082) 0.117 7.758 ( 6.999 -6.999 4.675) 10.947 8.210 ( -2.777 2.777 -3.252) 5.099 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 9.106 -9.106 0.000) 12.877 1.259 ( 13.102 -13.102 0.000) 18.529 1.472 ( 3.516 -3.516 0.000) 4.972 1.485 ( 2.291 -2.291 0.000) 3.239 1.615 ( 4.356 -4.356 0.000) 6.160 2.016 ( -9.298 9.298 0.000) 13.149 2.122 ( -2.725 2.725 0.000) 3.854 2.416 ( 20.475 -20.475 0.000) 28.956 2.418 ( 0.630 -0.630 0.000) 0.892 2.508 ( 4.177 -4.177 0.000) 5.907 2.591 ( 0.282 -0.282 0.000) 0.399 3.225 ( -9.267 9.267 0.000) 13.106 3.415 ( -0.101 0.101 0.000) 0.143 3.625 ( 0.670 -0.670 0.000) 0.948 3.702 ( 2.963 -2.963 0.000) 4.190 3.728 ( 3.013 -3.013 0.000) 4.261 3.809 ( 1.435 -1.435 0.000) 2.029 3.901 ( 3.979 -3.979 0.000) 5.628 3.977 ( -0.651 0.651 0.000) 0.921 4.153 ( -4.469 4.469 0.000) 6.320 4.316 ( -6.025 6.025 0.000) 8.521 4.456 ( -2.002 2.002 0.000) 2.832 4.583 ( -0.100 0.100 0.000) 0.142 4.697 ( 2.306 -2.306 0.000) 3.261 4.738 ( 1.421 -1.421 0.000) 2.010 4.769 ( 0.940 -0.940 0.000) 1.329 4.844 ( -2.150 2.150 0.000) 3.041 4.927 ( -6.157 6.157 0.000) 8.708 5.020 ( 5.879 -5.879 0.000) 8.313 5.272 ( 2.868 -2.868 0.000) 4.055 5.370 ( 10.879 -10.879 0.000) 15.386 5.906 ( 4.992 -4.992 0.000) 7.060 5.934 ( -10.492 10.492 0.000) 14.838 6.260 ( -2.051 2.051 0.000) 2.900 6.529 ( -8.485 8.485 0.000) 11.999 6.856 ( -2.922 2.922 0.000) 4.132 7.305 ( -0.754 0.754 0.000) 1.067 7.484 ( 0.811 -0.811 0.000) 1.147 7.492 ( 0.332 -0.332 0.000) 0.469 7.498 ( -1.603 1.603 0.000) 2.267 7.653 ( 3.623 -3.623 0.000) 5.124 8.279 ( -4.493 4.493 0.000) 6.354 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 -0.000 7.910) 7.910 1.103 ( 0.000 -0.000 7.910) 7.910 1.577 ( 0.000 -0.000 4.992) 4.992 1.577 ( 0.000 -0.000 4.992) 4.992 1.783 ( 0.000 -0.000 10.802) 10.802 2.198 ( -0.000 0.000 -7.701) 7.701 2.244 ( 0.000 -0.000 16.901) 16.901 2.283 ( 0.000 -0.000 6.491) 6.491 2.399 ( 0.000 -0.000 0.937) 0.937 2.399 ( 0.000 -0.000 0.937) 0.937 3.011 ( 0.000 -0.000 16.600) 16.600 3.563 ( 0.000 -0.000 0.559) 0.559 3.591 ( -0.000 0.000 -0.588) 0.588 3.607 ( -0.000 0.000 -10.199) 10.199 3.608 ( -0.000 0.000 -1.285) 1.285 3.608 ( -0.000 0.000 -1.285) 1.285 3.827 ( 0.000 -0.000 5.883) 5.883 3.841 ( 0.000 -0.000 3.744) 3.744 3.841 ( 0.000 -0.000 3.744) 3.744 4.218 ( -0.000 0.000 -9.284) 9.284 4.339 ( -0.000 0.000 -2.895) 2.895 4.339 ( -0.000 0.000 -2.895) 2.895 4.562 ( -0.000 0.000 -0.126) 0.126 4.562 ( -0.000 0.000 -0.126) 0.126 4.641 ( -0.000 0.000 -6.753) 6.753 4.724 ( -0.000 0.000 -14.016) 14.016 4.763 ( 0.000 -0.000 3.736) 3.736 4.901 ( -0.000 0.000 -2.342) 2.342 5.179 ( 0.000 -0.000 12.711) 12.711 5.179 ( 0.000 -0.000 12.711) 12.711 5.709 ( 0.000 -0.000 16.933) 16.933 5.875 ( 0.000 -0.000 6.713) 6.713 6.116 ( -0.000 0.000 -9.615) 9.615 6.116 ( -0.000 0.000 -9.615) 9.615 6.507 ( -0.000 0.000 -10.603) 10.603 6.546 ( -0.000 0.000 -9.554) 9.554 7.288 ( -0.000 0.000 -2.034) 2.034 7.288 ( -0.000 0.000 -2.034) 2.034 7.431 ( -0.000 0.000 -1.472) 1.472 7.431 ( -0.000 0.000 -1.472) 1.472 7.941 ( 0.000 -0.000 9.244) 9.244 8.309 ( -0.000 0.000 -6.707) 6.707 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -1.207 1.207 3.633) 4.014 1.256 ( -7.701 7.701 3.788) 11.531 1.604 ( 1.491 -1.491 3.022) 3.685 1.641 ( -1.190 1.190 4.989) 5.265 1.866 ( 3.452 -3.452 8.745) 10.015 2.078 ( 1.911 -1.911 -7.547) 8.016 2.157 ( 10.516 -10.516 -0.467) 14.880 2.388 ( -1.991 1.991 5.471) 6.153 2.413 ( -0.482 0.482 0.425) 0.804 2.595 ( -9.017 9.017 6.258) 14.205 3.046 ( 10.994 -10.994 10.257) 18.626 3.334 ( 7.707 -7.707 -6.190) 12.534 3.532 ( 2.221 -2.221 -0.236) 3.150 3.589 ( -0.976 0.976 0.037) 1.381 3.663 ( -4.057 4.057 -0.335) 5.747 3.753 ( -5.508 5.508 -0.615) 7.813 3.872 ( -0.132 0.132 1.397) 1.409 3.883 ( -0.867 0.867 1.765) 2.150 3.902 ( -0.887 0.887 7.878) 7.978 4.114 ( -0.436 0.436 -9.618) 9.638 4.251 ( 4.754 -4.754 -3.523) 7.590 4.327 ( -1.168 1.168 -1.472) 2.213 4.563 ( -0.201 0.201 -0.066) 0.292 4.595 ( -2.973 2.973 -3.832) 5.688 4.633 ( -4.030 4.030 -1.276) 5.840 4.642 ( -3.026 3.026 -5.074) 6.637 4.791 ( 1.017 -1.017 3.715) 3.984 4.864 ( 0.832 -0.832 -2.826) 3.062 5.276 ( 1.955 -1.955 9.467) 9.862 5.342 ( -3.779 3.779 8.985) 10.454 5.714 ( 10.679 -10.679 1.385) 15.165 5.973 ( -3.811 3.811 6.303) 8.293 5.979 ( 3.812 -3.812 -7.637) 9.348 6.105 ( -2.460 2.460 2.378) 4.214 6.385 ( 1.861 -1.861 -6.634) 7.137 6.503 ( -5.727 5.727 -9.873) 12.770 7.273 ( -0.293 0.293 -1.208) 1.277 7.299 ( -2.619 2.619 -1.280) 3.919 7.425 ( -0.448 0.448 -0.538) 0.831 7.443 ( -1.851 1.851 -0.399) 2.648 8.011 ( 2.972 -2.972 9.079) 10.004 8.206 ( 1.826 -1.826 -7.632) 8.057 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.343 0.343 0.000) 0.485 1.478 ( -9.490 9.490 0.000) 13.421 1.581 ( 2.126 -2.126 0.000) 3.006 1.711 ( -0.697 0.697 0.000) 0.986 1.760 ( 8.883 -8.883 0.000) 12.563 1.891 ( 11.185 -11.185 0.000) 15.818 2.041 ( -1.330 1.330 0.000) 1.882 2.423 ( -0.240 0.240 0.000) 0.340 2.472 ( -3.299 3.299 0.000) 4.666 2.804 ( 2.422 -2.422 0.000) 3.425 2.853 ( 0.030 -0.030 0.000) 0.042 3.121 ( 10.600 -10.600 0.000) 14.990 3.480 ( 2.372 -2.372 0.000) 3.355 3.615 ( -1.088 1.088 0.000) 1.539 3.751 ( -3.784 3.784 0.000) 5.352 3.819 ( -0.272 0.272 0.000) 0.385 3.847 ( 2.480 -2.480 0.000) 3.507 3.916 ( -1.408 1.408 0.000) 1.991 4.033 ( -1.584 1.584 0.000) 2.241 4.038 ( -1.508 1.508 0.000) 2.132 4.119 ( 3.320 -3.320 0.000) 4.696 4.357 ( -2.140 2.140 0.000) 3.026 4.569 ( -0.358 0.358 0.000) 0.506 4.647 ( -4.184 4.184 0.000) 5.917 4.702 ( -4.021 4.021 0.000) 5.687 4.734 ( -4.592 4.592 0.000) 6.493 4.793 ( 1.901 -1.901 0.000) 2.688 4.814 ( 1.038 -1.038 0.000) 1.468 5.305 ( 0.773 -0.773 0.000) 1.093 5.443 ( 11.890 -11.890 0.000) 16.815 5.520 ( -7.452 7.452 0.000) 10.539 5.802 ( 7.791 -7.791 0.000) 11.018 6.106 ( 3.163 -3.163 0.000) 4.473 6.140 ( -6.649 6.649 0.000) 9.403 6.313 ( 1.648 -1.648 0.000) 2.331 6.603 ( -8.078 8.078 0.000) 11.424 7.276 ( -0.554 0.554 0.000) 0.783 7.367 ( -3.966 3.966 0.000) 5.609 7.438 ( -1.003 1.003 0.000) 1.419 7.483 ( -1.596 1.596 0.000) 2.257 7.956 ( 7.464 -7.464 0.000) 10.555 8.141 ( -1.116 1.116 0.000) 1.578 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 -0.000 0.000) 0.000 1.187 ( 0.000 -0.000 0.000) 0.000 1.637 ( 0.000 -0.000 0.000) 0.000 1.637 ( 0.000 -0.000 0.000) 0.000 2.008 ( -0.000 0.000 -9.752) 9.752 2.008 ( 0.000 -0.000 9.752) 9.752 2.404 ( -0.000 0.000 -1.499) 1.499 2.404 ( 0.000 -0.000 1.499) 1.499 2.410 ( 0.000 -0.000 0.000) 0.000 2.410 ( 0.000 -0.000 0.000) 0.000 3.347 ( -0.000 0.000 -13.767) 13.767 3.347 ( 0.000 -0.000 13.767) 13.767 3.577 ( -0.000 0.000 -0.674) 0.674 3.577 ( 0.000 -0.000 0.674) 0.674 3.592 ( 0.000 -0.000 0.000) 0.000 3.592 ( 0.000 -0.000 0.000) 0.000 3.885 ( 0.000 -0.000 0.000) 0.000 3.885 ( 0.000 -0.000 0.000) 0.000 3.995 ( -0.000 0.000 -9.971) 9.971 3.995 ( 0.000 -0.000 9.971) 9.971 4.305 ( 0.000 -0.000 0.000) 0.000 4.305 ( 0.000 -0.000 0.000) 0.000 4.561 ( 0.000 -0.000 0.000) 0.000 4.561 ( 0.000 -0.000 0.000) 0.000 4.563 ( -0.000 0.000 -0.886) 0.886 4.563 ( 0.000 -0.000 0.886) 0.886 4.840 ( -0.000 0.000 -3.285) 3.285 4.840 ( 0.000 -0.000 3.285) 3.285 5.351 ( 0.000 -0.000 0.000) 0.000 5.351 ( 0.000 -0.000 0.000) 0.000 5.966 ( -0.000 0.000 -2.815) 2.815 5.966 ( 0.000 -0.000 2.815) 2.815 5.979 ( 0.000 -0.000 0.000) 0.000 5.979 ( 0.000 -0.000 0.000) 0.000 6.371 ( -0.000 0.000 -2.005) 2.005 6.371 ( 0.000 -0.000 2.005) 2.005 7.263 ( 0.000 -0.000 0.000) 0.000 7.263 ( 0.000 -0.000 0.000) 0.000 7.416 ( 0.000 -0.000 0.000) 0.000 7.416 ( 0.000 -0.000 0.000) 0.000 8.140 ( -0.000 0.000 -8.747) 8.747 8.140 ( 0.000 -0.000 8.747) 8.747 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 4.280 16.877) 17.412 0.977 ( 0.000 11.013 13.635) 17.527 1.413 ( 0.000 0.699 3.710) 3.776 1.463 ( 0.000 0.779 5.889) 5.940 1.559 ( 0.000 0.531 9.181) 9.196 1.952 ( 0.000 19.271 25.193) 31.718 2.164 ( -0.000 -4.279 -5.141) 6.689 2.243 ( -0.000 -7.484 -4.443) 8.704 2.395 ( 0.000 1.416 0.963) 1.712 2.431 ( 0.000 3.381 2.734) 4.348 2.630 ( 0.000 -3.117 8.745) 9.284 3.443 ( -0.000 -10.748 -6.512) 12.567 3.501 ( -0.000 -6.928 2.209) 7.271 3.586 ( 0.000 1.811 -0.276) 1.831 3.657 ( 0.000 1.061 2.463) 2.682 3.705 ( 0.000 -0.270 4.858) 4.865 3.734 ( 0.000 5.106 1.795) 5.412 3.824 ( 0.000 2.925 3.032) 4.213 3.930 ( 0.000 5.219 -1.761) 5.508 4.275 ( -0.000 -6.101 -4.282) 7.454 4.402 ( -0.000 -1.804 -4.827) 5.153 4.459 ( -0.000 1.326 -4.367) 4.564 4.601 ( 0.000 1.368 1.631) 2.128 4.634 ( 0.000 5.430 -0.370) 5.443 4.657 ( 0.000 -0.876 2.728) 2.865 4.786 ( -0.000 -1.136 0.141) 1.145 4.888 ( -0.000 -1.313 -0.046) 1.313 4.898 ( 0.000 1.691 10.460) 10.596 5.056 ( 0.000 10.374 4.271) 11.218 5.078 ( -0.000 -3.555 -16.755) 17.128 5.323 ( 0.000 -0.844 15.101) 15.125 5.808 ( 0.000 3.752 3.801) 5.341 6.165 ( -0.000 -10.244 -8.263) 13.161 6.298 ( -0.000 -1.168 -5.901) 6.015 6.679 ( -0.000 -5.077 -9.431) 10.711 6.814 ( 0.000 6.265 -4.629) 7.789 7.321 ( -0.000 -0.772 -1.251) 1.470 7.393 ( 0.000 5.232 -0.361) 5.244 7.488 ( -0.000 0.190 -1.703) 1.714 7.489 ( -0.000 0.380 -3.719) 3.739 7.707 ( 0.000 -4.139 6.851) 8.004 8.375 ( -0.000 -4.125 -4.353) 5.997 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.783 4.158 12.807) 13.488 1.229 ( 0.286 8.817 11.727) 14.674 1.461 ( 0.290 2.056 3.146) 3.769 1.524 ( 2.323 1.080 5.809) 6.348 1.647 ( 1.756 -0.660 5.809) 6.104 2.035 ( -1.624 -7.605 -6.137) 9.906 2.126 ( 0.690 -4.090 -3.471) 5.408 2.351 ( -4.726 8.061 1.670) 9.493 2.475 ( 1.402 8.920 9.027) 12.768 2.525 ( -0.971 4.987 11.862) 12.904 2.668 ( -0.770 -4.094 5.492) 6.893 3.211 ( 5.442 -11.647 -7.790) 15.032 3.465 ( 0.670 -4.209 3.014) 5.220 3.600 ( 0.874 1.811 -0.017) 2.011 3.663 ( 5.869 1.548 5.019) 7.876 3.762 ( 0.234 2.681 2.729) 3.833 3.813 ( -0.456 0.431 2.472) 2.550 3.897 ( -1.767 3.808 1.186) 4.362 3.962 ( -2.370 1.805 -1.719) 3.440 4.168 ( 0.010 -4.551 -3.738) 5.890 4.329 ( -3.742 -3.977 -5.907) 8.045 4.416 ( -0.322 1.035 -5.564) 5.669 4.611 ( 2.340 0.843 1.494) 2.901 4.655 ( 1.824 -0.071 2.086) 2.772 4.718 ( -0.751 2.721 1.797) 3.346 4.771 ( -1.180 1.411 -2.063) 2.764 4.863 ( -0.082 -2.755 -0.841) 2.882 4.885 ( -0.594 -2.132 -10.873) 11.096 5.048 ( -0.878 4.316 7.642) 8.820 5.246 ( -2.777 8.571 7.387) 11.651 5.448 ( 2.393 -0.801 10.380) 10.682 5.924 ( -4.504 1.869 1.363) 5.063 5.962 ( -0.641 -8.341 -4.621) 9.557 6.197 ( 7.451 0.702 -3.064) 8.087 6.501 ( 1.464 -6.098 -9.699) 11.550 6.832 ( -6.138 2.878 -7.797) 10.332 7.305 ( -0.725 -0.449 -1.116) 1.404 7.428 ( 0.189 3.412 -3.788) 5.102 7.471 ( 0.582 2.213 0.356) 2.316 7.490 ( -0.523 0.955 -0.180) 1.103 7.726 ( 2.768 -4.086 7.938) 9.347 8.279 ( -0.704 -3.621 -5.110) 6.302 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 5.632 0.000 5.632) 7.965 1.349 ( 5.908 -0.000 5.908) 8.356 1.519 ( 8.640 -0.000 8.640) 12.218 1.566 ( -0.045 0.000 -0.045) 0.064 1.612 ( 3.283 0.000 3.283) 4.643 1.967 ( -4.803 0.000 -4.803) 6.793 2.076 ( -2.230 0.000 -2.230) 3.154 2.390 ( -3.759 -0.000 -3.759) 5.316 2.540 ( 5.310 -0.000 5.310) 7.509 2.655 ( 1.658 0.000 1.658) 2.345 2.843 ( 3.518 -0.000 3.518) 4.975 2.949 ( 1.795 0.000 1.795) 2.539 3.456 ( 2.082 0.000 2.082) 2.944 3.606 ( 1.029 -0.000 1.029) 1.456 3.672 ( 5.935 -0.000 5.935) 8.393 3.805 ( 1.018 0.000 1.018) 1.439 3.810 ( 1.348 -0.000 1.348) 1.906 3.939 ( -1.906 0.000 -1.906) 2.696 3.974 ( -0.420 -0.000 -0.420) 0.593 4.120 ( -2.038 0.000 -2.038) 2.883 4.291 ( -6.252 0.000 -6.252) 8.841 4.389 ( -3.690 0.000 -3.690) 5.218 4.610 ( 1.902 0.000 1.902) 2.690 4.656 ( 2.010 -0.000 2.010) 2.843 4.738 ( 2.026 0.000 2.026) 2.866 4.797 ( -1.844 -0.000 -1.844) 2.607 4.807 ( -4.093 0.000 -4.093) 5.788 4.840 ( -1.410 0.000 -1.410) 1.994 5.129 ( 3.789 0.000 3.789) 5.358 5.414 ( 2.278 0.000 2.278) 3.221 5.440 ( 3.286 0.000 3.286) 4.647 5.844 ( -5.472 0.000 -5.472) 7.739 6.018 ( 1.655 0.000 1.655) 2.341 6.150 ( 4.579 0.000 4.579) 6.476 6.372 ( -4.186 0.000 -4.186) 5.920 6.839 ( -8.504 0.000 -8.504) 12.027 7.301 ( -0.965 0.000 -0.965) 1.365 7.417 ( -2.394 0.000 -2.394) 3.385 7.489 ( 0.524 0.000 0.524) 0.742 7.501 ( 0.482 0.000 0.482) 0.681 7.733 ( 6.714 -0.000 6.714) 9.495 8.230 ( -3.754 0.000 -3.754) 5.309 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 8.419 6.892) 10.880 1.213 ( 0.000 8.258 9.458) 12.556 1.507 ( 0.000 -4.986 5.566) 7.472 1.614 ( 0.000 2.613 6.440) 6.950 1.758 ( 0.000 -1.978 9.239) 9.448 2.082 ( -0.000 -10.493 -3.792) 11.157 2.148 ( -0.000 -6.020 -2.946) 6.703 2.263 ( 0.000 2.118 0.308) 2.140 2.516 ( 0.000 10.034 11.091) 14.956 2.525 ( 0.000 6.321 5.956) 8.686 2.862 ( 0.000 -9.842 12.020) 15.535 3.289 ( -0.000 -13.912 -7.730) 15.915 3.546 ( -0.000 -3.341 1.364) 3.609 3.578 ( 0.000 1.185 -0.452) 1.268 3.714 ( 0.000 4.228 2.063) 4.705 3.803 ( 0.000 2.664 2.314) 3.529 3.815 ( 0.000 2.449 6.949) 7.368 3.868 ( 0.000 3.660 -2.099) 4.219 3.878 ( 0.000 1.963 1.557) 2.506 4.182 ( -0.000 -3.608 -4.899) 6.084 4.295 ( -0.000 -4.276 -4.684) 6.342 4.327 ( -0.000 -0.154 -7.248) 7.250 4.619 ( 0.000 4.159 0.204) 4.164 4.624 ( 0.000 5.065 -0.539) 5.094 4.698 ( -0.000 3.701 -4.910) 6.149 4.733 ( 0.000 -2.293 2.413) 3.329 4.751 ( -0.000 1.796 -9.659) 9.824 4.879 ( -0.000 -1.948 -1.896) 2.718 5.160 ( 0.000 -0.342 12.944) 12.949 5.245 ( 0.000 5.978 10.950) 12.476 5.618 ( 0.000 -6.393 9.404) 11.371 5.885 ( -0.000 -1.597 -2.123) 2.657 6.005 ( -0.000 -5.452 -1.123) 5.566 6.182 ( 0.000 4.402 -2.871) 5.255 6.459 ( -0.000 -4.245 -9.847) 10.723 6.643 ( -0.000 5.781 -10.588) 12.063 7.290 ( -0.000 0.050 -1.197) 1.198 7.341 ( 0.000 3.636 -3.459) 5.018 7.450 ( 0.000 2.120 -0.320) 2.144 7.461 ( 0.000 2.365 -0.784) 2.492 7.888 ( 0.000 -4.304 9.310) 10.257 8.258 ( -0.000 -4.099 -6.624) 7.790 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 6.603 7.868 3.323) 10.796 1.470 ( -8.474 10.254 3.978) 13.885 1.504 ( 0.508 -7.752 7.154) 10.561 1.663 ( 2.127 -0.892 0.265) 2.322 1.766 ( 9.098 -4.090 6.592) 11.956 1.952 ( 4.217 -5.784 -0.715) 7.194 2.024 ( -1.272 -2.959 -5.265) 6.172 2.279 ( -9.718 -2.603 -4.240) 10.918 2.612 ( 7.036 8.509 4.993) 12.118 2.794 ( -5.133 9.127 6.494) 12.322 2.810 ( 6.223 -8.243 6.147) 12.019 3.060 ( 1.524 -13.268 -5.615) 14.488 3.512 ( 3.948 -0.568 1.008) 4.114 3.597 ( -2.178 -0.102 -0.168) 2.187 3.782 ( 0.771 3.338 3.240) 4.715 3.819 ( 4.430 2.414 2.708) 5.725 3.857 ( 1.571 -1.433 0.497) 2.184 3.897 ( -2.461 0.145 0.185) 2.472 3.965 ( -1.291 3.486 4.389) 5.751 4.108 ( 0.139 -2.673 -1.738) 3.191 4.163 ( 0.784 -1.023 -9.932) 10.015 4.292 ( -7.814 -2.586 -3.750) 9.045 4.623 ( 4.080 4.278 0.068) 5.912 4.692 ( -0.936 3.211 -2.423) 4.131 4.717 ( -2.624 2.605 -2.273) 4.341 4.724 ( -3.009 1.367 0.565) 3.352 4.754 ( -0.913 -0.020 2.300) 2.475 4.827 ( 0.147 -2.366 -2.941) 3.777 5.269 ( 5.469 1.451 11.237) 12.581 5.453 ( -5.466 5.879 8.664) 11.811 5.507 ( 9.058 -6.856 -3.686) 11.943 5.758 ( -5.161 -9.287 -9.137) 14.013 6.066 ( 0.533 0.726 6.245) 6.310 6.212 ( 3.117 6.258 0.990) 7.061 6.323 ( 2.203 -3.920 -2.697) 5.243 6.624 ( -8.565 3.595 -9.611) 13.366 7.285 ( 0.074 0.401 -0.452) 0.609 7.348 ( -3.508 1.007 -2.395) 4.366 7.476 ( 0.795 3.451 0.092) 3.543 7.492 ( -0.618 1.946 0.081) 2.044 7.914 ( 5.483 -4.264 7.995) 10.591 8.151 ( -2.434 -2.141 -6.159) 6.960 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 11.597 3.537 -0.000) 12.124 1.424 ( 3.274 -10.726 0.000) 11.215 1.532 ( 0.915 -8.926 0.000) 8.973 1.638 ( 6.305 1.778 -0.000) 6.551 1.730 ( 6.704 0.154 -0.000) 6.706 1.853 ( -1.336 8.350 -0.000) 8.457 2.054 ( -4.696 1.749 0.000) 5.011 2.326 ( -8.501 -3.631 0.000) 9.243 2.648 ( 9.131 -5.731 -0.000) 10.780 2.659 ( 6.845 8.396 -0.000) 10.832 2.806 ( 11.377 -15.237 0.000) 19.016 3.032 ( -8.719 9.972 -0.000) 13.246 3.477 ( 4.488 1.953 -0.000) 4.894 3.610 ( -1.655 -1.364 0.000) 2.145 3.781 ( 4.168 -3.194 -0.000) 5.251 3.816 ( 3.962 -0.107 -0.000) 3.963 3.828 ( 1.213 2.050 -0.000) 2.382 3.926 ( -3.224 -0.905 0.000) 3.349 3.973 ( 3.088 -5.479 0.000) 6.289 4.089 ( -1.665 3.907 -0.000) 4.247 4.174 ( -6.051 5.882 0.000) 8.439 4.346 ( -8.587 -1.520 0.000) 8.720 4.626 ( 3.617 3.798 -0.000) 5.244 4.720 ( -1.622 -0.455 0.000) 1.685 4.734 ( 1.064 -3.098 0.000) 3.275 4.749 ( -1.927 -2.531 0.000) 3.181 4.771 ( -5.721 1.139 0.000) 5.834 4.825 ( -1.556 2.747 -0.000) 3.157 5.228 ( 11.735 -7.068 -0.000) 13.699 5.342 ( 5.797 1.312 -0.000) 5.943 5.581 ( 3.927 -7.394 0.000) 8.372 5.716 ( -9.595 10.094 -0.000) 13.927 6.024 ( 5.810 -3.788 -0.000) 6.936 6.255 ( 3.466 -1.305 -0.000) 3.704 6.335 ( -8.696 6.348 0.000) 10.767 6.706 ( -10.288 0.896 0.000) 10.327 7.288 ( -0.516 0.312 0.000) 0.603 7.388 ( -5.433 -0.799 0.000) 5.492 7.497 ( 0.346 0.616 -0.000) 0.706 7.501 ( 0.306 -0.556 0.000) 0.635 7.830 ( 9.714 -1.682 -0.000) 9.858 8.174 ( -5.554 2.733 0.000) 6.191 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.000 8.562 -0.613) 8.584 1.289 ( 0.000 8.562 0.613) 8.584 1.641 ( 0.000 -1.167 -4.293) 4.449 1.641 ( 0.000 -1.167 4.293) 4.449 1.949 ( 0.000 -4.218 -7.645) 8.732 1.949 ( 0.000 -4.218 7.645) 8.732 2.181 ( 0.000 -8.756 -3.610) 9.471 2.181 ( 0.000 -8.756 3.610) 9.471 2.633 ( 0.000 9.751 -0.653) 9.773 2.633 ( 0.000 9.751 0.653) 9.773 3.103 ( 0.000 -13.749 -9.061) 16.467 3.103 ( 0.000 -13.749 9.061) 16.467 3.566 ( 0.000 -0.381 -0.328) 0.503 3.566 ( 0.000 -0.381 0.328) 0.503 3.764 ( 0.000 7.155 -2.495) 7.578 3.764 ( 0.000 7.155 2.495) 7.578 3.886 ( 0.000 -0.114 -0.738) 0.746 3.886 ( 0.000 -0.114 0.738) 0.746 4.013 ( -0.000 2.071 -10.200) 10.408 4.013 ( 0.000 2.071 10.200) 10.408 4.234 ( 0.000 -5.787 -0.009) 5.787 4.234 ( 0.000 -5.787 0.009) 5.787 4.611 ( 0.000 5.281 -0.019) 5.281 4.611 ( 0.000 5.281 0.019) 5.281 4.641 ( 0.000 4.528 -0.010) 4.528 4.641 ( 0.000 4.528 0.010) 4.528 4.818 ( -0.000 -2.047 -3.482) 4.039 4.818 ( 0.000 -2.047 3.482) 4.039 5.378 ( 0.000 2.890 -2.947) 4.127 5.378 ( 0.000 2.890 2.947) 4.127 5.721 ( 0.000 -11.547 -4.980) 12.575 5.721 ( 0.000 -11.547 4.980) 12.575 6.132 ( -0.000 3.609 -6.696) 7.607 6.132 ( 0.000 3.609 6.696) 7.607 6.406 ( 0.000 2.872 -8.076) 8.572 6.406 ( 0.000 2.872 8.076) 8.572 7.287 ( 0.000 1.426 -1.006) 1.745 7.287 ( 0.000 1.426 1.006) 1.745 7.450 ( 0.000 3.073 -0.139) 3.076 7.450 ( 0.000 3.073 0.139) 3.076 8.089 ( -0.000 -4.024 -8.709) 9.594 8.089 ( 0.000 -4.024 8.709) 9.594 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 -0.000 -0.235) 0.235 1.482 ( 0.000 0.000 0.235) 0.235 1.538 ( 0.000 -0.000 -6.477) 6.477 1.538 ( 0.000 -0.000 6.477) 6.477 1.900 ( 0.000 -0.000 -7.512) 7.512 1.900 ( 0.000 -0.000 7.512) 7.512 2.077 ( 0.000 -0.000 -12.695) 12.695 2.077 ( 0.000 0.000 12.695) 12.695 2.826 ( 0.000 0.000 -3.134) 3.134 2.826 ( 0.000 0.000 3.134) 3.134 2.862 ( 0.000 -0.000 -0.795) 0.795 2.862 ( 0.000 -0.000 0.795) 0.795 3.560 ( 0.000 -0.000 -2.786) 2.786 3.560 ( 0.000 -0.000 2.786) 2.786 3.852 ( 0.000 0.000 -2.438) 2.438 3.852 ( 0.000 -0.000 2.438) 2.438 3.869 ( 0.000 -0.000 -0.578) 0.578 3.869 ( 0.000 0.000 0.578) 0.578 4.081 ( 0.000 0.000 -0.142) 0.142 4.081 ( 0.000 0.000 0.142) 0.142 4.118 ( 0.000 -0.000 -8.395) 8.395 4.118 ( 0.000 -0.000 8.395) 8.395 4.696 ( 0.000 0.000 -0.456) 0.456 4.696 ( 0.000 -0.000 0.456) 0.456 4.712 ( 0.000 -0.000 -1.764) 1.764 4.712 ( 0.000 -0.000 1.764) 1.764 4.769 ( 0.000 -0.000 -2.210) 2.210 4.769 ( 0.000 -0.000 2.210) 2.210 5.479 ( 0.000 0.000 -6.667) 6.667 5.479 ( 0.000 -0.000 6.667) 6.667 5.520 ( 0.000 0.000 -5.327) 5.327 5.520 ( 0.000 -0.000 5.327) 5.327 6.161 ( 0.000 -0.000 -6.639) 6.639 6.161 ( 0.000 -0.000 6.639) 6.639 6.448 ( 0.000 -0.000 -11.624) 11.624 6.448 ( 0.000 -0.000 11.624) 11.624 7.302 ( 0.000 -0.000 -2.115) 2.115 7.302 ( 0.000 -0.000 2.115) 2.115 7.503 ( 0.000 -0.000 -0.102) 0.102 7.503 ( 0.000 0.000 0.102) 0.102 8.027 ( 0.000 0.000 -7.688) 7.688 8.027 ( 0.000 -0.000 7.688) 7.688 =================== 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 10.0 426.491 426.491 426.491 -0.000 -0.000 0.000 3/21504 20.0 133.450 133.450 133.450 -0.000 -0.000 0.000 3/21504 30.0 68.362 68.362 68.362 -0.000 -0.000 0.000 3/21504 40.0 42.182 42.182 42.182 -0.000 -0.000 0.000 3/21504 50.0 29.221 29.221 29.221 -0.000 -0.000 0.000 3/21504 60.0 21.950 21.950 21.950 -0.000 -0.000 0.000 3/21504 70.0 17.460 17.460 17.460 -0.000 -0.000 0.000 3/21504 80.0 14.471 14.471 14.471 -0.000 -0.000 0.000 3/21504 90.0 12.360 12.360 12.360 -0.000 -0.000 0.000 3/21504 100.0 10.797 10.797 10.797 -0.000 -0.000 0.000 3/21504 110.0 9.595 9.595 9.595 -0.000 -0.000 0.000 3/21504 120.0 8.643 8.643 8.643 -0.000 -0.000 0.000 3/21504 130.0 7.869 7.869 7.869 -0.000 -0.000 0.000 3/21504 140.0 7.228 7.228 7.228 -0.000 -0.000 0.000 3/21504 150.0 6.688 6.688 6.688 -0.000 -0.000 0.000 3/21504 160.0 6.226 6.226 6.226 -0.000 -0.000 0.000 3/21504 170.0 5.826 5.826 5.826 -0.000 -0.000 0.000 3/21504 180.0 5.476 5.476 5.476 -0.000 -0.000 0.000 3/21504 190.0 5.167 5.167 5.167 -0.000 -0.000 0.000 3/21504 200.0 4.893 4.893 4.893 -0.000 -0.000 0.000 3/21504 210.0 4.647 4.647 4.647 -0.000 -0.000 0.000 3/21504 220.0 4.425 4.425 4.425 -0.000 -0.000 0.000 3/21504 230.0 4.224 4.224 4.224 -0.000 -0.000 0.000 3/21504 240.0 4.041 4.041 4.041 -0.000 -0.000 0.000 3/21504 250.0 3.873 3.873 3.873 -0.000 -0.000 0.000 3/21504 260.0 3.720 3.720 3.720 -0.000 -0.000 0.000 3/21504 270.0 3.578 3.578 3.578 -0.000 -0.000 0.000 3/21504 280.0 3.447 3.447 3.447 -0.000 -0.000 0.000 3/21504 290.0 3.325 3.325 3.325 -0.000 -0.000 0.000 3/21504 300.0 3.212 3.212 3.212 -0.000 -0.000 0.000 3/21504 310.0 3.106 3.106 3.106 -0.000 -0.000 0.000 3/21504 320.0 3.007 3.007 3.007 -0.000 -0.000 0.000 3/21504 330.0 2.914 2.914 2.914 -0.000 -0.000 0.000 3/21504 340.0 2.827 2.827 2.827 -0.000 -0.000 0.000 3/21504 350.0 2.746 2.746 2.746 -0.000 -0.000 0.000 3/21504 360.0 2.668 2.668 2.668 -0.000 -0.000 0.000 3/21504 370.0 2.595 2.595 2.595 -0.000 -0.000 0.000 3/21504 380.0 2.526 2.526 2.526 -0.000 -0.000 0.000 3/21504 390.0 2.461 2.461 2.461 -0.000 -0.000 0.000 3/21504 400.0 2.399 2.399 2.399 -0.000 -0.000 0.000 3/21504 410.0 2.340 2.340 2.340 -0.000 -0.000 0.000 3/21504 420.0 2.284 2.284 2.284 -0.000 -0.000 0.000 3/21504 430.0 2.230 2.230 2.230 -0.000 -0.000 0.000 3/21504 440.0 2.179 2.179 2.179 -0.000 -0.000 0.000 3/21504 450.0 2.131 2.131 2.131 -0.000 -0.000 0.000 3/21504 460.0 2.084 2.084 2.084 -0.000 -0.000 0.000 3/21504 470.0 2.040 2.040 2.040 -0.000 -0.000 0.000 3/21504 480.0 1.997 1.997 1.997 -0.000 -0.000 0.000 3/21504 490.0 1.956 1.956 1.956 -0.000 -0.000 0.000 3/21504 500.0 1.917 1.917 1.917 -0.000 -0.000 0.000 3/21504 510.0 1.879 1.879 1.879 -0.000 -0.000 0.000 3/21504 520.0 1.843 1.843 1.843 -0.000 -0.000 0.000 3/21504 530.0 1.808 1.808 1.808 -0.000 -0.000 0.000 3/21504 540.0 1.775 1.775 1.775 -0.000 -0.000 0.000 3/21504 550.0 1.742 1.742 1.742 -0.000 -0.000 0.000 3/21504 560.0 1.711 1.711 1.711 -0.000 -0.000 0.000 3/21504 570.0 1.681 1.681 1.681 -0.000 -0.000 0.000 3/21504 580.0 1.652 1.652 1.652 -0.000 -0.000 0.000 3/21504 590.0 1.624 1.624 1.624 -0.000 -0.000 0.000 3/21504 600.0 1.597 1.597 1.597 -0.000 -0.000 0.000 3/21504 610.0 1.571 1.571 1.571 -0.000 -0.000 0.000 3/21504 620.0 1.545 1.545 1.545 -0.000 -0.000 0.000 3/21504 630.0 1.521 1.521 1.521 -0.000 -0.000 0.000 3/21504 640.0 1.497 1.497 1.497 -0.000 -0.000 0.000 3/21504 650.0 1.474 1.474 1.474 -0.000 -0.000 0.000 3/21504 660.0 1.452 1.452 1.452 -0.000 -0.000 0.000 3/21504 670.0 1.430 1.430 1.430 -0.000 -0.000 0.000 3/21504 680.0 1.409 1.409 1.409 -0.000 -0.000 0.000 3/21504 690.0 1.389 1.389 1.389 -0.000 -0.000 0.000 3/21504 700.0 1.369 1.369 1.369 -0.000 -0.000 0.000 3/21504 710.0 1.350 1.350 1.350 -0.000 -0.000 0.000 3/21504 720.0 1.331 1.331 1.331 -0.000 -0.000 0.000 3/21504 730.0 1.313 1.313 1.313 -0.000 -0.000 0.000 3/21504 740.0 1.295 1.295 1.295 -0.000 -0.000 0.000 3/21504 750.0 1.278 1.278 1.278 -0.000 -0.000 0.000 3/21504 760.0 1.261 1.261 1.261 -0.000 -0.000 0.000 3/21504 770.0 1.245 1.245 1.245 -0.000 -0.000 0.000 3/21504 780.0 1.229 1.229 1.229 -0.000 -0.000 0.000 3/21504 790.0 1.213 1.213 1.213 -0.000 -0.000 0.000 3/21504 800.0 1.198 1.198 1.198 -0.000 -0.000 0.000 3/21504 810.0 1.183 1.183 1.183 -0.000 -0.000 0.000 3/21504 820.0 1.169 1.169 1.169 -0.000 -0.000 0.000 3/21504 830.0 1.155 1.155 1.155 -0.000 -0.000 0.000 3/21504 840.0 1.141 1.141 1.141 -0.000 -0.000 0.000 3/21504 850.0 1.128 1.128 1.128 -0.000 -0.000 0.000 3/21504 860.0 1.115 1.115 1.115 -0.000 -0.000 0.000 3/21504 870.0 1.102 1.102 1.102 -0.000 -0.000 0.000 3/21504 880.0 1.089 1.089 1.089 -0.000 -0.000 0.000 3/21504 890.0 1.077 1.077 1.077 -0.000 -0.000 0.000 3/21504 900.0 1.065 1.065 1.065 -0.000 -0.000 0.000 3/21504 910.0 1.053 1.053 1.053 -0.000 -0.000 0.000 3/21504 920.0 1.042 1.042 1.042 -0.000 -0.000 0.000 3/21504 930.0 1.031 1.031 1.031 -0.000 -0.000 0.000 3/21504 940.0 1.020 1.020 1.020 -0.000 -0.000 0.000 3/21504 950.0 1.009 1.009 1.009 -0.000 -0.000 0.000 3/21504 960.0 0.999 0.999 0.999 -0.000 -0.000 0.000 3/21504 970.0 0.988 0.988 0.988 -0.000 -0.000 0.000 3/21504 980.0 0.978 0.978 0.978 -0.000 -0.000 0.000 3/21504 990.0 0.968 0.968 0.968 -0.000 -0.000 0.000 3/21504 1000.0 0.959 0.959 0.959 -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 2026-01-08 01:44:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|