----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:48:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 5.407445325000000 5.407445325000000 b 5.407445325000000 0.000000000000000 5.407445325000000 c 5.407445325000000 5.407445325000000 0.000000000000000 Atomic positions (fractional): *1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 4 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 *5 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 6 Se 0.86152880527592 0.41541358417225 0.86152880527592 78.960 7 Se 0.38847119472408 0.83458641582775 0.38847119472408 78.960 8 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 9 Se 0.41541358417225 0.86152880527592 0.86152880527592 78.960 10 Se 0.86152880527592 0.86152880527592 0.41541358417225 78.960 11 Se 0.83458641582775 0.38847119472408 0.38847119472408 78.960 12 Se 0.38847119472408 0.38847119472408 0.83458641582775 78.960 *13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 14 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.814890650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814890650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814890650000001 Atomic positions (fractional): *1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 2 3 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 3 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 2 7 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 3 8 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 2 11 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 3 12 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 2 15 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 3 16 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 4 *17 Se 0.38847119472408 0.88847119472408 0.88847119472408 78.960 > 5 18 Se 0.13847119472408 0.36152880527592 0.63847119472408 78.960 > 6 19 Se 0.11152880527592 0.88847119472408 0.61152880527592 78.960 > 7 20 Se 0.36152880527592 0.36152880527592 0.86152880527592 78.960 > 8 21 Se 0.36152880527592 0.13847119472408 0.63847119472408 78.960 > 9 22 Se 0.13847119472408 0.13847119472408 0.86152880527592 78.960 > 10 23 Se 0.88847119472408 0.11152880527592 0.61152880527592 78.960 > 11 24 Se 0.61152880527592 0.11152880527592 0.88847119472408 78.960 > 12 25 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 > 5 26 Se 0.13847119472408 0.86152880527592 0.13847119472408 78.960 > 6 27 Se 0.11152880527592 0.38847119472408 0.11152880527592 78.960 > 7 28 Se 0.36152880527592 0.86152880527592 0.36152880527592 78.960 > 8 29 Se 0.36152880527592 0.63847119472408 0.13847119472408 78.960 > 9 30 Se 0.13847119472408 0.63847119472408 0.36152880527592 78.960 > 10 31 Se 0.88847119472408 0.61152880527592 0.11152880527592 78.960 > 11 32 Se 0.61152880527592 0.61152880527592 0.38847119472408 78.960 > 12 33 Se 0.88847119472408 0.88847119472408 0.38847119472408 78.960 > 5 34 Se 0.63847119472408 0.36152880527592 0.13847119472408 78.960 > 6 35 Se 0.61152880527592 0.88847119472408 0.11152880527592 78.960 > 7 36 Se 0.86152880527592 0.36152880527592 0.36152880527592 78.960 > 8 37 Se 0.86152880527592 0.13847119472408 0.13847119472408 78.960 > 9 38 Se 0.63847119472408 0.13847119472408 0.36152880527592 78.960 > 10 39 Se 0.38847119472408 0.11152880527592 0.11152880527592 78.960 > 11 40 Se 0.11152880527592 0.11152880527592 0.38847119472408 78.960 > 12 41 Se 0.88847119472408 0.38847119472408 0.88847119472408 78.960 > 5 42 Se 0.63847119472408 0.86152880527592 0.63847119472408 78.960 > 6 43 Se 0.61152880527592 0.38847119472408 0.61152880527592 78.960 > 7 44 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 > 8 45 Se 0.86152880527592 0.63847119472408 0.63847119472408 78.960 > 9 46 Se 0.63847119472408 0.63847119472408 0.86152880527592 78.960 > 10 47 Se 0.38847119472408 0.61152880527592 0.61152880527592 78.960 > 11 48 Se 0.11152880527592 0.61152880527592 0.88847119472408 78.960 > 12 *49 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 13 50 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 14 51 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 13 52 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 14 53 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 13 54 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 14 55 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 13 56 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.814890650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814890650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814890650000001 Atomic positions (fractional): *1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 2 3 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 3 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 2 7 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 3 8 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 2 11 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 3 12 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 2 15 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 3 16 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 4 *17 Se 0.38847119472408 0.88847119472408 0.88847119472408 78.960 > 5 18 Se 0.13847119472408 0.36152880527592 0.63847119472408 78.960 > 6 19 Se 0.11152880527592 0.88847119472408 0.61152880527592 78.960 > 7 20 Se 0.36152880527592 0.36152880527592 0.86152880527592 78.960 > 8 21 Se 0.36152880527592 0.13847119472408 0.63847119472408 78.960 > 9 22 Se 0.13847119472408 0.13847119472408 0.86152880527592 78.960 > 10 23 Se 0.88847119472408 0.11152880527592 0.61152880527592 78.960 > 11 24 Se 0.61152880527592 0.11152880527592 0.88847119472408 78.960 > 12 25 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 > 5 26 Se 0.13847119472408 0.86152880527592 0.13847119472408 78.960 > 6 27 Se 0.11152880527592 0.38847119472408 0.11152880527592 78.960 > 7 28 Se 0.36152880527592 0.86152880527592 0.36152880527592 78.960 > 8 29 Se 0.36152880527592 0.63847119472408 0.13847119472408 78.960 > 9 30 Se 0.13847119472408 0.63847119472408 0.36152880527592 78.960 > 10 31 Se 0.88847119472408 0.61152880527592 0.11152880527592 78.960 > 11 32 Se 0.61152880527592 0.61152880527592 0.38847119472408 78.960 > 12 33 Se 0.88847119472408 0.88847119472408 0.38847119472408 78.960 > 5 34 Se 0.63847119472408 0.36152880527592 0.13847119472408 78.960 > 6 35 Se 0.61152880527592 0.88847119472408 0.11152880527592 78.960 > 7 36 Se 0.86152880527592 0.36152880527592 0.36152880527592 78.960 > 8 37 Se 0.86152880527592 0.13847119472408 0.13847119472408 78.960 > 9 38 Se 0.63847119472408 0.13847119472408 0.36152880527592 78.960 > 10 39 Se 0.38847119472408 0.11152880527592 0.11152880527592 78.960 > 11 40 Se 0.11152880527592 0.11152880527592 0.38847119472408 78.960 > 12 41 Se 0.88847119472408 0.38847119472408 0.88847119472408 78.960 > 5 42 Se 0.63847119472408 0.86152880527592 0.63847119472408 78.960 > 6 43 Se 0.61152880527592 0.38847119472408 0.61152880527592 78.960 > 7 44 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 > 8 45 Se 0.86152880527592 0.63847119472408 0.63847119472408 78.960 > 9 46 Se 0.63847119472408 0.63847119472408 0.86152880527592 78.960 > 10 47 Se 0.38847119472408 0.61152880527592 0.61152880527592 78.960 > 11 48 Se 0.11152880527592 0.61152880527592 0.88847119472408 78.960 > 12 *49 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 13 50 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 14 51 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 13 52 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 14 53 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 13 54 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 14 55 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 13 56 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 -------------------------- Born effective charges -------------------------- 1 Al 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 2 Al 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 3 Al 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 4 Al 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 5 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 6 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 7 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 8 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 9 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 10 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 11 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 12 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 13 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 14 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 ---------------------------------------------------------------------------- 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: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:48:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:48:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 5.407445325000000 5.407445325000000 b 5.407445325000000 0.000000000000000 5.407445325000000 c 5.407445325000000 5.407445325000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 4 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 5 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 6 Se 0.86152880527592 0.41541358417225 0.86152880527592 78.960 7 Se 0.38847119472408 0.83458641582775 0.38847119472408 78.960 8 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 9 Se 0.41541358417225 0.86152880527592 0.86152880527592 78.960 10 Se 0.86152880527592 0.86152880527592 0.41541358417225 78.960 11 Se 0.83458641582775 0.38847119472408 0.38847119472408 78.960 12 Se 0.38847119472408 0.38847119472408 0.83458641582775 78.960 13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 14 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.814890650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814890650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814890650000001 Atomic positions (fractional): 1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 2 3 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 3 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 2 7 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 3 8 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 2 11 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 3 12 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 2 15 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 3 16 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 4 17 Se 0.38847119472408 0.88847119472408 0.88847119472408 78.960 > 17 18 Se 0.13847119472408 0.36152880527592 0.63847119472408 78.960 > 18 19 Se 0.11152880527592 0.88847119472408 0.61152880527592 78.960 > 19 20 Se 0.36152880527592 0.36152880527592 0.86152880527592 78.960 > 20 21 Se 0.36152880527592 0.13847119472408 0.63847119472408 78.960 > 21 22 Se 0.13847119472408 0.13847119472408 0.86152880527592 78.960 > 22 23 Se 0.88847119472408 0.11152880527592 0.61152880527592 78.960 > 23 24 Se 0.61152880527592 0.11152880527592 0.88847119472408 78.960 > 24 25 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 > 17 26 Se 0.13847119472408 0.86152880527592 0.13847119472408 78.960 > 18 27 Se 0.11152880527592 0.38847119472408 0.11152880527592 78.960 > 19 28 Se 0.36152880527592 0.86152880527592 0.36152880527592 78.960 > 20 29 Se 0.36152880527592 0.63847119472408 0.13847119472408 78.960 > 21 30 Se 0.13847119472408 0.63847119472408 0.36152880527592 78.960 > 22 31 Se 0.88847119472408 0.61152880527592 0.11152880527592 78.960 > 23 32 Se 0.61152880527592 0.61152880527592 0.38847119472408 78.960 > 24 33 Se 0.88847119472408 0.88847119472408 0.38847119472408 78.960 > 17 34 Se 0.63847119472408 0.36152880527592 0.13847119472408 78.960 > 18 35 Se 0.61152880527592 0.88847119472408 0.11152880527592 78.960 > 19 36 Se 0.86152880527592 0.36152880527592 0.36152880527592 78.960 > 20 37 Se 0.86152880527592 0.13847119472408 0.13847119472408 78.960 > 21 38 Se 0.63847119472408 0.13847119472408 0.36152880527592 78.960 > 22 39 Se 0.38847119472408 0.11152880527592 0.11152880527592 78.960 > 23 40 Se 0.11152880527592 0.11152880527592 0.38847119472408 78.960 > 24 41 Se 0.88847119472408 0.38847119472408 0.88847119472408 78.960 > 17 42 Se 0.63847119472408 0.86152880527592 0.63847119472408 78.960 > 18 43 Se 0.61152880527592 0.38847119472408 0.61152880527592 78.960 > 19 44 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 > 20 45 Se 0.86152880527592 0.63847119472408 0.63847119472408 78.960 > 21 46 Se 0.63847119472408 0.63847119472408 0.86152880527592 78.960 > 22 47 Se 0.38847119472408 0.61152880527592 0.61152880527592 78.960 > 23 48 Se 0.11152880527592 0.61152880527592 0.88847119472408 78.960 > 24 49 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 49 50 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 50 51 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 49 52 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 50 53 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 49 54 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 50 55 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 49 56 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 -------------------------- Born effective charges -------------------------- 1 Al 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 2 Al 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 3 Al 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 4 Al 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 5 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 6 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 7 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 8 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 9 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 10 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 11 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 12 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 13 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 14 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, 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: 0.00000013 (xzy) 0.00000013 (xzy) 0.00000013 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:48:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:48:10]------------------------- 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 5.407445325000000 5.407445325000000 b 5.407445325000000 0.000000000000000 5.407445325000000 c 5.407445325000000 5.407445325000000 0.000000000000000 Atomic positions (fractional): 1 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 2 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 3 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 4 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 5 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 6 Se 0.86152880527592 0.41541358417225 0.86152880527592 78.960 7 Se 0.38847119472408 0.83458641582775 0.38847119472408 78.960 8 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 9 Se 0.41541358417225 0.86152880527592 0.86152880527592 78.960 10 Se 0.86152880527592 0.86152880527592 0.41541358417225 78.960 11 Se 0.83458641582775 0.38847119472408 0.38847119472408 78.960 12 Se 0.38847119472408 0.38847119472408 0.83458641582775 78.960 13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 14 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.814890650000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814890650000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814890650000001 Atomic positions (fractional): 1 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 1 2 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 2 3 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 3 4 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 4 5 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 1 6 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 2 7 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 3 8 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 4 9 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 1 10 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 2 11 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 3 12 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 4 13 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 1 14 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 2 15 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 3 16 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 4 17 Se 0.38847119472408 0.88847119472408 0.88847119472408 78.960 > 17 18 Se 0.13847119472408 0.36152880527592 0.63847119472408 78.960 > 18 19 Se 0.11152880527592 0.88847119472408 0.61152880527592 78.960 > 19 20 Se 0.36152880527592 0.36152880527592 0.86152880527592 78.960 > 20 21 Se 0.36152880527592 0.13847119472408 0.63847119472408 78.960 > 21 22 Se 0.13847119472408 0.13847119472408 0.86152880527592 78.960 > 22 23 Se 0.88847119472408 0.11152880527592 0.61152880527592 78.960 > 23 24 Se 0.61152880527592 0.11152880527592 0.88847119472408 78.960 > 24 25 Se 0.38847119472408 0.38847119472408 0.38847119472408 78.960 > 17 26 Se 0.13847119472408 0.86152880527592 0.13847119472408 78.960 > 18 27 Se 0.11152880527592 0.38847119472408 0.11152880527592 78.960 > 19 28 Se 0.36152880527592 0.86152880527592 0.36152880527592 78.960 > 20 29 Se 0.36152880527592 0.63847119472408 0.13847119472408 78.960 > 21 30 Se 0.13847119472408 0.63847119472408 0.36152880527592 78.960 > 22 31 Se 0.88847119472408 0.61152880527592 0.11152880527592 78.960 > 23 32 Se 0.61152880527592 0.61152880527592 0.38847119472408 78.960 > 24 33 Se 0.88847119472408 0.88847119472408 0.38847119472408 78.960 > 17 34 Se 0.63847119472408 0.36152880527592 0.13847119472408 78.960 > 18 35 Se 0.61152880527592 0.88847119472408 0.11152880527592 78.960 > 19 36 Se 0.86152880527592 0.36152880527592 0.36152880527592 78.960 > 20 37 Se 0.86152880527592 0.13847119472408 0.13847119472408 78.960 > 21 38 Se 0.63847119472408 0.13847119472408 0.36152880527592 78.960 > 22 39 Se 0.38847119472408 0.11152880527592 0.11152880527592 78.960 > 23 40 Se 0.11152880527592 0.11152880527592 0.38847119472408 78.960 > 24 41 Se 0.88847119472408 0.38847119472408 0.88847119472408 78.960 > 17 42 Se 0.63847119472408 0.86152880527592 0.63847119472408 78.960 > 18 43 Se 0.61152880527592 0.38847119472408 0.61152880527592 78.960 > 19 44 Se 0.86152880527592 0.86152880527592 0.86152880527592 78.960 > 20 45 Se 0.86152880527592 0.63847119472408 0.63847119472408 78.960 > 21 46 Se 0.63847119472408 0.63847119472408 0.86152880527592 78.960 > 22 47 Se 0.38847119472408 0.61152880527592 0.61152880527592 78.960 > 23 48 Se 0.11152880527592 0.61152880527592 0.88847119472408 78.960 > 24 49 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 49 50 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 50 51 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 49 52 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 50 53 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 49 54 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 50 55 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 49 56 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 0.0000000 0.0000000 0.0000000 8.3216472 -------------------------- Born effective charges -------------------------- 1 Al 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 2 Al 3.0799595 -0.4980326 -0.4980326 -0.4980326 3.0799595 0.4980326 -0.4980326 0.4980326 3.0799595 3 Al 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 -0.4980326 0.4980326 -0.4980326 3.0799595 4 Al 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 0.4980326 0.4980326 0.4980326 3.0799595 5 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 6 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 7 Se -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 0.1815946 -0.1815946 0.1815946 -2.1420482 8 Se -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 -0.1815946 -0.1815946 -0.1815946 -2.1420482 9 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 10 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 11 Se -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 12 Se -2.1420482 -0.1815946 0.1815946 -0.1815946 -2.1420482 0.1815946 0.1815946 0.1815946 -2.1420482 13 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 14 Cd 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 0.0000000 -0.0000000 0.0000000 2.4082740 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (xzy) 0.00000013 (xzy) 0.00000013 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.61, Number of G-points: 307, Lambda: 0.18 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 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 2.139 ( -0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 -0.000 0.000) 0.000 2.444 ( -0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( 0.000 -0.000 -0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.785 ( -0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.906 ( -0.000 0.000 0.000) 0.000 3.906 ( 0.000 -0.000 -0.000) 0.000 4.806 ( 0.000 -0.000 -0.000) 0.000 4.806 ( 0.000 -0.000 -0.000) 0.000 4.806 ( -0.000 0.000 0.000) 0.000 5.992 ( -0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 -0.000) 0.000 5.992 ( 0.000 -0.000 -0.000) 0.000 6.347 ( 0.000 -0.000 0.000) 0.000 6.347 ( 0.000 0.000 -0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 -0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 -0.000 -0.000) 0.000 7.038 ( -0.000 0.000 -0.000) 0.000 7.151 ( -0.000 0.000 -0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 -0.000 -0.000) 0.000 8.395 ( 0.000 0.000 -0.000) 0.000 10.664 ( 0.000 -0.000 0.000) 0.000 10.664 ( 0.000 -0.000 0.000) 0.000 10.664 ( 0.000 -0.000 -0.000) 0.000 11.102 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -11.355 11.355 11.355) 19.667 0.411 ( -11.355 11.355 11.355) 19.667 0.969 ( -27.290 27.290 27.290) 47.268 2.162 ( 0.576 -0.576 -0.576) 0.998 2.162 ( 0.576 -0.576 -0.576) 0.998 2.239 ( -3.894 3.894 3.894) 6.745 2.241 ( 3.443 -3.443 -3.443) 5.964 2.241 ( 3.443 -3.443 -3.443) 5.964 2.384 ( 2.648 -2.648 -2.648) 4.586 2.485 ( -2.158 2.158 2.158) 3.737 2.670 ( -6.944 6.944 6.944) 12.027 2.670 ( -6.944 6.944 6.944) 12.027 3.390 ( -2.229 2.229 2.229) 3.860 3.390 ( -2.229 2.229 2.229) 3.860 3.438 ( -4.690 4.690 4.690) 8.123 3.851 ( -3.491 3.491 3.491) 6.046 3.851 ( -3.491 3.491 3.491) 6.046 3.938 ( -1.771 1.771 1.771) 3.068 3.938 ( -1.771 1.771 1.771) 3.068 4.767 ( 2.413 -2.413 -2.413) 4.179 4.804 ( 0.136 -0.136 -0.136) 0.236 4.804 ( 0.136 -0.136 -0.136) 0.236 5.987 ( 0.242 -0.242 -0.242) 0.419 5.987 ( 0.242 -0.242 -0.242) 0.419 6.016 ( 5.461 -5.461 -5.461) 9.459 6.248 ( 4.863 -4.863 -4.863) 8.423 6.320 ( 1.482 -1.482 -1.482) 2.568 6.320 ( 1.482 -1.482 -1.482) 2.568 6.876 ( -3.873 3.873 3.873) 6.708 6.954 ( 1.233 -1.233 -1.233) 2.136 6.954 ( 1.233 -1.233 -1.233) 2.136 7.007 ( 1.695 -1.695 -1.695) 2.936 7.083 ( -3.026 3.026 3.026) 5.240 7.083 ( -3.026 3.026 3.026) 5.240 7.202 ( -2.556 2.556 2.556) 4.428 8.368 ( 1.522 -1.522 -1.522) 2.637 8.368 ( 1.522 -1.522 -1.522) 2.637 9.735 ( 0.509 -0.509 -0.509) 0.882 10.515 ( 8.354 -8.354 -8.354) 14.470 10.515 ( 8.354 -8.354 -8.354) 14.470 10.985 ( 3.378 -3.378 -3.378) 5.851 11.007 ( 5.273 -5.273 -5.273) 9.133 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -9.316 9.316 9.316) 16.136 0.772 ( -9.316 9.316 9.316) 16.136 1.846 ( -21.808 21.808 21.808) 37.773 2.000 ( 5.581 -5.581 -5.581) 9.667 2.000 ( 5.581 -5.581 -5.581) 9.667 2.281 ( -2.326 2.326 2.326) 4.029 2.281 ( -2.326 2.326 2.326) 4.029 2.285 ( 2.706 -2.706 -2.706) 4.687 2.460 ( -9.751 9.751 9.751) 16.890 2.572 ( -2.514 2.514 2.514) 4.355 2.925 ( -7.699 7.699 7.699) 13.336 2.925 ( -7.699 7.699 7.699) 13.336 3.475 ( -2.134 2.134 2.134) 3.696 3.475 ( -2.134 2.134 2.134) 3.696 3.628 ( -5.681 5.681 5.681) 9.840 3.994 ( -4.313 4.313 4.313) 7.471 3.994 ( -4.313 4.313 4.313) 7.471 4.023 ( -2.992 2.992 2.992) 5.182 4.023 ( -2.992 2.992 2.992) 5.182 4.620 ( 6.471 -6.471 -6.471) 11.208 4.795 ( 0.433 -0.433 -0.433) 0.751 4.795 ( 0.433 -0.433 -0.433) 0.751 5.796 ( 6.459 -6.459 -6.459) 11.186 5.976 ( 0.352 -0.352 -0.352) 0.609 5.976 ( 0.352 -0.352 -0.352) 0.609 6.056 ( 5.768 -5.768 -5.768) 9.991 6.254 ( 2.112 -2.112 -2.112) 3.658 6.254 ( 2.112 -2.112 -2.112) 3.658 6.894 ( 1.944 -1.944 -1.944) 3.366 6.894 ( 1.944 -1.944 -1.944) 3.366 6.930 ( 2.504 -2.504 -2.504) 4.337 7.014 ( -3.678 3.678 3.678) 6.370 7.263 ( -7.459 7.459 7.459) 12.920 7.263 ( -7.459 7.459 7.459) 12.920 7.299 ( -2.724 2.724 2.724) 4.718 8.296 ( 2.564 -2.564 -2.564) 4.442 8.296 ( 2.564 -2.564 -2.564) 4.442 9.725 ( -0.166 0.166 0.166) 0.287 10.113 ( 14.166 -14.166 -14.166) 24.537 10.113 ( 14.166 -14.166 -14.166) 24.537 10.761 ( 8.388 -8.388 -8.388) 14.528 10.836 ( 4.771 -4.771 -4.771) 8.264 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -5.998 5.998 5.998) 10.389 1.043 ( -5.998 5.998 5.998) 10.389 1.825 ( 4.186 -4.186 -4.186) 7.250 1.825 ( 4.186 -4.186 -4.186) 7.250 2.210 ( 1.513 -1.513 -1.513) 2.620 2.347 ( -1.368 1.368 1.368) 2.369 2.347 ( -1.368 1.368 1.368) 2.369 2.354 ( -8.261 8.261 8.261) 14.309 2.622 ( -0.432 0.432 0.432) 0.748 3.014 ( -20.463 20.463 20.463) 35.443 3.189 ( -7.194 7.194 7.194) 12.460 3.189 ( -7.194 7.194 7.194) 12.460 3.503 ( 0.883 -0.883 -0.883) 1.529 3.503 ( 0.883 -0.883 -0.883) 1.529 3.797 ( -3.692 3.692 3.692) 6.394 4.109 ( -1.997 1.997 1.997) 3.459 4.109 ( -1.997 1.997 1.997) 3.459 4.141 ( -3.526 3.526 3.526) 6.107 4.141 ( -3.526 3.526 3.526) 6.107 4.287 ( 13.022 -13.022 -13.022) 22.554 4.771 ( 0.887 -0.887 -0.887) 1.537 4.771 ( 0.887 -0.887 -0.887) 1.537 5.614 ( 3.612 -3.612 -3.612) 6.256 5.879 ( 3.987 -3.987 -3.987) 6.905 5.964 ( 0.309 -0.309 -0.309) 0.535 5.964 ( 0.309 -0.309 -0.309) 0.535 6.189 ( 1.424 -1.424 -1.424) 2.466 6.189 ( 1.424 -1.424 -1.424) 2.466 6.834 ( 1.324 -1.324 -1.324) 2.293 6.834 ( 1.324 -1.324 -1.324) 2.293 6.850 ( 1.860 -1.860 -1.860) 3.222 7.116 ( -2.090 2.090 2.090) 3.621 7.376 ( -1.552 1.552 1.552) 2.687 7.594 ( -11.142 11.142 11.142) 19.299 7.594 ( -11.142 11.142 11.142) 19.299 8.188 ( 3.943 -3.943 -3.943) 6.829 8.188 ( 3.943 -3.943 -3.943) 6.829 9.606 ( 13.522 -13.522 -13.522) 23.420 9.606 ( 13.522 -13.522 -13.522) 23.420 9.757 ( -1.603 1.603 1.603) 2.776 10.472 ( 7.440 -7.440 -7.440) 12.886 10.687 ( 3.369 -3.369 -3.369) 5.836 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.000 0.000 0.000) 0.000 1.156 ( -0.000 0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 2.184 ( -0.000 0.000 0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 2.511 ( -0.000 0.000 0.000) 0.000 2.607 ( -0.000 0.000 0.000) 0.000 3.387 ( 0.000 -0.000 -0.000) 0.000 3.387 ( 0.000 -0.000 -0.000) 0.000 3.418 ( -0.000 0.000 0.000) 0.000 3.418 ( -0.000 0.000 0.000) 0.000 3.688 ( 0.000 -0.000 -0.000) 0.000 3.756 ( -0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 4.143 ( -0.000 0.000 0.000) 0.000 4.143 ( -0.000 0.000 0.000) 0.000 4.212 ( -0.000 0.000 0.000) 0.000 4.212 ( -0.000 0.000 0.000) 0.000 4.750 ( -0.000 0.000 0.000) 0.000 4.750 ( -0.000 0.000 0.000) 0.000 5.553 ( -0.000 0.000 0.000) 0.000 5.806 ( -0.000 0.000 0.000) 0.000 5.958 ( -0.000 0.000 0.000) 0.000 5.958 ( -0.000 0.000 0.000) 0.000 6.164 ( -0.000 0.000 0.000) 0.000 6.164 ( -0.000 0.000 0.000) 0.000 6.810 ( -0.000 0.000 0.000) 0.000 6.810 ( -0.000 0.000 0.000) 0.000 6.816 ( -0.000 0.000 0.000) 0.000 7.153 ( -0.000 0.000 0.000) 0.000 7.403 ( -0.000 0.000 0.000) 0.000 7.928 ( -0.000 0.000 0.000) 0.000 7.928 ( -0.000 0.000 0.000) 0.000 8.013 ( 0.000 -0.000 -0.000) 0.000 8.013 ( 0.000 -0.000 -0.000) 0.000 9.332 ( -0.000 0.000 0.000) 0.000 9.332 ( -0.000 0.000 0.000) 0.000 9.800 ( -0.000 0.000 0.000) 0.000 10.322 ( -0.000 0.000 0.000) 0.000 10.625 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 -0.000 25.447) 25.447 0.613 ( 0.000 -0.000 25.447) 25.447 0.973 ( 0.000 -0.000 41.097) 41.097 2.167 ( -0.000 0.000 -5.156) 5.156 2.167 ( -0.000 0.000 -5.156) 5.156 2.225 ( 0.000 -0.000 4.622) 4.622 2.243 ( 0.000 -0.000 1.862) 1.862 2.243 ( 0.000 -0.000 1.862) 1.862 2.401 ( -0.000 0.000 -2.253) 2.253 2.499 ( 0.000 -0.000 5.191) 5.191 2.682 ( 0.000 -0.000 9.620) 9.620 2.682 ( 0.000 -0.000 9.620) 9.620 3.346 ( -0.000 0.000 -0.344) 0.344 3.467 ( 0.000 -0.000 9.576) 9.576 3.467 ( 0.000 -0.000 9.576) 9.576 3.791 ( 0.000 -0.000 0.647) 0.647 3.915 ( 0.000 -0.000 0.680) 0.680 3.939 ( 0.000 -0.000 10.914) 10.914 3.994 ( 0.000 -0.000 7.318) 7.318 4.763 ( -0.000 0.000 -3.396) 3.396 4.798 ( -0.000 0.000 -0.730) 0.730 4.798 ( -0.000 0.000 -0.730) 0.730 5.980 ( -0.000 0.000 -0.962) 0.962 5.980 ( -0.000 0.000 -0.962) 0.962 6.009 ( -0.000 0.000 -8.785) 8.785 6.231 ( -0.000 0.000 -8.291) 8.291 6.302 ( -0.000 0.000 -3.671) 3.671 6.302 ( -0.000 0.000 -3.671) 3.671 6.900 ( 0.000 -0.000 7.141) 7.141 6.959 ( -0.000 0.000 -1.019) 1.019 6.971 ( 0.000 -0.000 1.037) 1.037 7.021 ( -0.000 0.000 -1.410) 1.410 7.070 ( 0.000 -0.000 2.847) 2.847 7.070 ( 0.000 -0.000 2.847) 2.847 7.217 ( 0.000 -0.000 4.811) 4.811 8.398 ( 0.000 -0.000 0.395) 0.395 8.398 ( 0.000 -0.000 0.395) 0.395 9.703 ( -0.000 0.000 -3.399) 3.399 10.515 ( -0.000 0.000 -12.627) 12.627 10.515 ( -0.000 0.000 -12.627) 12.627 10.828 ( -0.000 0.000 -18.502) 18.502 10.975 ( -0.000 0.000 -10.635) 10.635 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.723 -1.723 24.866) 24.985 0.915 ( -1.593 1.593 21.749) 21.865 1.665 ( -16.282 16.282 28.998) 37.028 2.041 ( 3.375 -3.375 -7.143) 8.591 2.071 ( 2.539 -2.539 -3.936) 5.328 2.275 ( -0.748 0.748 6.493) 6.579 2.313 ( -0.086 0.086 6.860) 6.861 2.365 ( -5.208 5.208 5.947) 9.466 2.430 ( 7.600 -7.600 4.840) 11.787 2.449 ( -4.453 4.453 -0.016) 6.298 2.850 ( -4.336 4.336 9.423) 11.243 2.932 ( -7.754 7.754 11.555) 15.930 3.370 ( -2.512 2.512 -1.492) 3.853 3.587 ( 0.435 -0.435 10.667) 10.684 3.620 ( -2.453 2.453 9.949) 10.536 3.863 ( -4.988 4.988 1.065) 7.135 3.955 ( -2.564 2.564 0.965) 3.753 4.065 ( -0.448 0.448 8.440) 8.464 4.092 ( 0.052 -0.052 9.633) 9.633 4.674 ( 3.925 -3.925 -4.794) 7.334 4.786 ( 0.111 -0.111 -1.249) 1.259 4.793 ( -0.143 0.143 -1.209) 1.226 5.839 ( 4.276 -4.276 -8.866) 10.732 5.962 ( 0.392 -0.392 -2.502) 2.563 5.967 ( -0.031 0.031 -1.203) 1.204 6.094 ( 2.850 -2.850 -7.137) 8.197 6.243 ( 0.731 -0.731 -5.106) 5.210 6.244 ( 0.721 -0.721 -4.462) 4.577 6.924 ( 1.644 -1.644 -1.532) 2.785 6.930 ( 2.940 -2.940 1.051) 4.289 6.966 ( 2.422 -2.422 -1.814) 3.876 7.018 ( -1.453 1.453 7.257) 7.543 7.173 ( -4.772 4.772 5.066) 8.439 7.214 ( -6.770 6.770 8.217) 12.617 7.292 ( -1.389 1.389 4.421) 4.838 8.337 ( 4.708 -4.708 0.260) 6.664 8.381 ( 2.191 -2.191 1.229) 3.334 9.682 ( -1.571 1.571 -3.416) 4.075 10.165 ( 10.741 -10.741 -20.166) 25.247 10.236 ( 8.572 -8.572 -17.362) 21.175 10.679 ( -4.934 4.934 -21.351) 22.462 10.778 ( 4.182 -4.182 -13.958) 15.159 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.068 0.068 21.829) 21.829 1.160 ( -0.127 0.127 15.908) 15.909 1.872 ( 4.515 -4.515 -5.187) 8.227 1.923 ( 4.251 -4.251 0.279) 6.018 2.228 ( -6.944 6.944 8.271) 12.839 2.319 ( 6.153 -6.153 4.880) 9.977 2.384 ( 0.479 -0.479 5.212) 5.255 2.395 ( -1.803 1.803 8.926) 9.283 2.512 ( -5.632 5.632 -4.050) 8.936 2.760 ( -15.337 15.337 14.864) 26.294 3.092 ( -6.629 6.629 12.061) 15.276 3.235 ( -6.056 6.056 10.506) 13.554 3.396 ( -1.581 1.581 -2.593) 3.424 3.657 ( 3.004 -3.004 6.713) 7.944 3.778 ( -2.640 2.640 6.314) 7.336 4.023 ( -6.464 6.464 2.114) 9.383 4.042 ( -3.762 3.762 0.748) 5.373 4.137 ( -0.294 0.294 2.765) 2.796 4.206 ( 0.117 -0.117 9.502) 9.503 4.441 ( 10.517 -10.517 -7.765) 16.779 4.763 ( 0.283 -0.283 -1.785) 1.830 4.767 ( 0.569 -0.569 -2.574) 2.697 5.661 ( 3.620 -3.620 -4.491) 6.810 5.877 ( 1.985 -1.985 -6.516) 7.095 5.956 ( -0.149 0.149 -1.083) 1.104 5.993 ( 1.603 -1.603 -1.025) 2.487 6.165 ( 0.269 -0.269 -5.619) 5.632 6.179 ( 0.509 -0.509 -3.657) 3.727 6.861 ( 1.923 -1.923 -1.532) 3.121 6.875 ( 2.951 -2.951 2.115) 4.678 6.886 ( 2.580 -2.580 -1.426) 3.918 7.125 ( -1.029 1.029 5.542) 5.730 7.365 ( -1.248 1.248 2.486) 3.049 7.408 ( -9.379 9.379 7.042) 15.017 7.557 ( -10.348 10.348 15.473) 21.297 8.207 ( 5.738 -5.738 -1.840) 8.320 8.332 ( 4.146 -4.146 2.917) 6.548 9.644 ( 8.686 -8.686 -20.601) 23.985 9.713 ( -0.819 0.819 -2.257) 2.537 9.760 ( 12.873 -12.873 -19.048) 26.348 10.497 ( 5.232 -5.232 -13.795) 15.654 10.545 ( -4.312 4.312 -19.190) 20.136 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 4.314 -4.314 6.007) 8.561 1.324 ( 2.599 -2.599 19.957) 20.293 1.758 ( 1.412 -1.412 -0.303) 2.019 1.832 ( 4.857 -4.857 3.904) 7.900 2.257 ( 3.559 -3.559 3.995) 6.426 2.360 ( -1.877 1.877 1.148) 2.892 2.415 ( 1.905 -1.905 4.669) 5.390 2.487 ( -0.466 0.466 -0.109) 0.668 2.587 ( -2.707 2.707 -0.244) 3.836 3.166 ( -9.445 9.445 1.795) 13.477 3.283 ( 0.486 -0.486 -10.369) 10.391 3.513 ( -2.149 2.149 11.712) 12.100 3.541 ( -11.386 11.386 15.415) 22.291 3.584 ( 2.824 -2.824 1.811) 4.385 3.870 ( -0.639 0.639 2.280) 2.452 4.010 ( 16.977 -16.977 -6.435) 24.856 4.112 ( -2.256 2.256 -0.463) 3.223 4.162 ( 0.510 -0.510 0.373) 0.812 4.181 ( -3.783 3.783 2.019) 5.718 4.269 ( 2.469 -2.469 4.596) 5.772 4.721 ( -0.248 0.248 -3.575) 3.592 4.740 ( -0.163 0.163 -1.223) 1.244 5.583 ( 1.534 -1.534 0.962) 2.373 5.785 ( 0.068 -0.068 -3.634) 3.636 5.951 ( -0.325 0.325 -0.616) 0.769 5.962 ( 0.559 -0.559 -0.331) 0.857 6.116 ( -1.404 1.404 -4.832) 5.224 6.146 ( -0.517 0.517 -1.826) 1.967 6.816 ( 0.640 -0.640 -0.474) 1.022 6.826 ( 1.339 -1.339 -0.612) 1.989 6.852 ( 1.981 -1.981 3.836) 4.750 7.182 ( 0.685 -0.685 3.357) 3.494 7.402 ( -0.359 0.359 0.541) 0.742 7.739 ( -11.508 11.508 5.693) 17.241 7.896 ( -0.166 0.166 -3.069) 3.078 8.090 ( -0.156 0.156 11.757) 11.759 8.228 ( 9.360 -9.360 2.868) 13.543 9.302 ( 1.181 -1.181 -8.109) 8.279 9.316 ( 5.407 -5.407 -13.581) 15.586 9.766 ( -2.189 2.189 -0.710) 3.176 10.280 ( 0.586 -0.586 -8.343) 8.384 10.462 ( -6.187 6.187 -15.167) 17.510 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 8.155 -8.155 -3.122) 11.949 1.387 ( 11.188 -11.188 16.562) 22.905 1.800 ( -2.285 2.285 3.850) 5.026 1.838 ( -0.447 0.447 7.370) 7.397 2.243 ( 1.109 -1.109 2.458) 2.916 2.345 ( 2.705 -2.705 -4.066) 5.582 2.407 ( 3.421 -3.421 5.050) 6.994 2.458 ( 0.656 -0.656 -1.783) 2.010 2.584 ( 1.352 -1.352 -3.490) 3.979 3.094 ( 3.019 -3.019 -13.777) 14.424 3.182 ( 14.278 -14.278 -16.860) 26.305 3.355 ( -3.822 3.822 -2.000) 5.763 3.574 ( 15.708 -15.708 4.987) 22.768 3.643 ( 1.406 -1.406 8.158) 8.397 3.848 ( 3.006 -3.006 -1.369) 4.466 4.075 ( -6.343 6.343 3.913) 9.787 4.133 ( -0.193 0.193 -0.746) 0.794 4.159 ( 1.110 -1.110 -0.012) 1.570 4.213 ( -1.049 1.049 7.470) 7.616 4.215 ( 1.937 -1.937 0.191) 2.746 4.715 ( -2.415 2.415 -3.003) 4.547 4.756 ( -1.440 1.440 0.374) 2.071 5.603 ( -0.911 0.911 3.864) 4.073 5.802 ( -3.566 3.566 -0.975) 5.136 5.958 ( -0.561 0.561 -0.030) 0.793 5.966 ( -0.605 0.605 1.092) 1.387 6.120 ( -3.040 3.040 -3.324) 5.434 6.161 ( -1.706 1.706 -0.157) 2.417 6.810 ( -0.504 0.504 -0.065) 0.715 6.831 ( -1.386 1.386 1.093) 2.244 6.871 ( 0.836 -0.836 4.964) 5.102 7.169 ( 2.688 -2.688 1.102) 3.958 7.394 ( 0.980 -0.980 -0.649) 1.531 7.607 ( 8.201 -8.201 -14.518) 18.582 7.894 ( 15.823 -15.823 -2.088) 22.474 8.024 ( -6.896 6.896 0.550) 9.768 8.301 ( 0.065 -0.065 11.870) 11.871 9.338 ( -13.085 13.085 0.387) 18.508 9.480 ( -12.670 12.670 11.422) 21.249 9.749 ( 0.769 -0.769 -3.620) 3.780 10.334 ( -8.218 8.218 0.766) 11.647 10.490 ( -9.119 9.119 -10.728) 16.775 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 10.035 -10.035 -5.435) 15.197 1.214 ( 16.766 -16.766 11.067) 26.167 1.921 ( -4.507 4.507 2.911) 7.008 1.957 ( 0.460 -0.460 1.527) 1.660 2.123 ( 10.016 -10.016 -3.671) 14.633 2.245 ( 0.007 -0.007 -0.980) 0.980 2.388 ( 3.591 -3.591 6.620) 8.344 2.409 ( 5.948 -5.948 4.175) 9.391 2.477 ( -0.917 0.917 -10.867) 10.944 2.611 ( 14.749 -14.749 -10.668) 23.428 2.861 ( 3.548 -3.548 -11.684) 12.715 3.283 ( 15.356 -15.356 4.549) 22.188 3.407 ( -1.428 1.428 -2.184) 2.975 3.634 ( 5.244 -5.244 4.133) 8.490 3.715 ( 5.603 -5.603 -3.294) 8.581 4.006 ( 4.851 -4.851 -4.290) 8.092 4.043 ( 2.940 -2.940 -1.895) 4.570 4.099 ( 2.896 -2.896 -0.230) 4.102 4.126 ( 4.862 -4.862 -0.267) 6.880 4.529 ( -7.867 7.867 6.715) 12.995 4.749 ( -2.737 2.737 -1.800) 4.269 4.792 ( -0.885 0.885 0.479) 1.340 5.718 ( -4.952 4.952 4.086) 8.108 5.894 ( -4.752 4.752 -1.814) 6.961 5.972 ( -0.538 0.538 0.167) 0.779 6.023 ( -2.305 2.305 3.595) 4.854 6.177 ( -4.142 4.142 -1.588) 6.070 6.216 ( -2.624 2.624 0.626) 3.763 6.843 ( -2.198 2.198 0.183) 3.114 6.898 ( -2.652 2.652 1.550) 4.057 6.918 ( -0.070 0.070 4.058) 4.060 7.089 ( 4.380 -4.380 -0.423) 6.208 7.296 ( 6.224 -6.224 -8.625) 12.323 7.343 ( 2.549 -2.549 -0.941) 3.726 7.478 ( 14.638 -14.638 -3.037) 20.923 8.177 ( -5.631 5.631 -0.182) 7.966 8.383 ( 1.112 -1.112 6.359) 6.550 9.702 ( -0.240 0.240 -2.295) 2.320 9.778 ( -19.736 19.736 3.930) 28.186 9.977 ( -15.010 15.010 12.951) 24.866 10.596 ( -11.079 11.079 2.875) 15.930 10.624 ( -10.751 10.751 -6.510) 16.540 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.465 -11.465 0.000) 16.214 0.875 ( 18.478 -18.478 0.000) 26.132 1.471 ( 27.593 -27.593 0.000) 39.022 2.071 ( -6.822 6.822 0.000) 9.648 2.159 ( -3.561 3.561 0.000) 5.037 2.209 ( 2.021 -2.021 0.000) 2.858 2.279 ( 5.619 -5.619 0.000) 7.947 2.323 ( 5.508 -5.508 0.000) 7.789 2.394 ( -0.012 0.012 0.000) 0.017 2.448 ( -0.529 0.529 0.000) 0.748 2.700 ( 3.791 -3.791 0.000) 5.362 2.957 ( 14.575 -14.575 0.000) 20.612 3.389 ( 1.094 -1.094 0.000) 1.547 3.518 ( 6.293 -6.293 0.000) 8.900 3.545 ( 6.487 -6.487 0.000) 9.174 3.876 ( 3.670 -3.670 0.000) 5.190 3.965 ( 2.477 -2.477 0.000) 3.504 3.990 ( 6.070 -6.070 0.000) 8.584 4.015 ( 4.316 -4.316 0.000) 6.104 4.701 ( -4.523 4.523 0.000) 6.396 4.789 ( -1.267 1.267 0.000) 1.791 4.805 ( -0.132 0.132 0.000) 0.186 5.897 ( -7.343 7.343 0.000) 10.384 5.958 ( -1.997 1.997 0.000) 2.825 5.984 ( -0.355 0.355 0.000) 0.502 6.144 ( -5.598 5.598 0.000) 7.917 6.262 ( -3.587 3.587 0.000) 5.073 6.283 ( -2.527 2.527 0.000) 3.574 6.905 ( -2.767 2.767 0.000) 3.914 6.950 ( 0.087 -0.087 0.000) 0.123 6.971 ( -2.573 2.573 0.000) 3.639 6.972 ( 4.636 -4.636 0.000) 6.557 7.132 ( 3.880 -3.880 0.000) 5.487 7.192 ( 8.401 -8.401 0.000) 11.881 7.263 ( 3.522 -3.522 0.000) 4.981 8.289 ( -4.231 4.231 0.000) 5.984 8.403 ( 0.515 -0.515 0.000) 0.728 9.708 ( -1.200 1.200 0.000) 1.697 10.241 ( -16.906 16.906 0.000) 23.909 10.376 ( -11.709 11.709 0.000) 16.559 10.821 ( -9.137 9.137 0.000) 12.922 10.861 ( -9.563 9.563 0.000) 13.524 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 -0.000 20.583) 20.583 1.151 ( 0.000 -0.000 20.583) 20.583 1.866 ( 0.000 -0.000 34.648) 34.648 2.001 ( -0.000 0.000 -6.194) 6.194 2.001 ( -0.000 0.000 -6.194) 6.194 2.396 ( 0.000 -0.000 11.035) 11.035 2.400 ( 0.000 -0.000 7.392) 7.392 2.400 ( 0.000 -0.000 7.392) 7.392 2.405 ( 0.000 -0.000 3.123) 3.123 2.662 ( 0.000 -0.000 8.473) 8.473 2.913 ( 0.000 -0.000 11.362) 11.362 2.913 ( 0.000 -0.000 11.362) 11.362 3.319 ( -0.000 0.000 -2.283) 2.283 3.723 ( 0.000 -0.000 10.709) 10.709 3.723 ( 0.000 -0.000 10.709) 10.709 3.819 ( 0.000 -0.000 1.761) 1.761 3.933 ( 0.000 -0.000 0.705) 0.705 4.126 ( 0.000 -0.000 1.591) 1.591 4.219 ( 0.000 -0.000 11.323) 11.323 4.688 ( -0.000 0.000 -1.996) 1.996 4.771 ( -0.000 0.000 -1.591) 1.591 4.771 ( -0.000 0.000 -1.591) 1.591 5.769 ( -0.000 0.000 -10.837) 10.837 5.950 ( -0.000 0.000 -1.530) 1.530 5.950 ( -0.000 0.000 -1.530) 1.530 6.014 ( -0.000 0.000 -10.082) 10.082 6.193 ( -0.000 0.000 -5.327) 5.327 6.193 ( -0.000 0.000 -5.327) 5.327 6.929 ( -0.000 0.000 -1.372) 1.372 6.978 ( -0.000 0.000 -2.149) 2.149 7.051 ( 0.000 -0.000 9.195) 9.195 7.108 ( 0.000 -0.000 9.042) 9.042 7.172 ( 0.000 -0.000 5.955) 5.955 7.172 ( 0.000 -0.000 5.955) 5.955 7.330 ( 0.000 -0.000 4.260) 4.260 8.426 ( 0.000 -0.000 2.471) 2.471 8.426 ( 0.000 -0.000 2.471) 2.471 9.612 ( -0.000 0.000 -4.351) 4.351 10.106 ( -0.000 0.000 -21.856) 21.856 10.106 ( -0.000 0.000 -21.856) 21.856 10.229 ( -0.000 0.000 -31.678) 31.678 10.640 ( -0.000 0.000 -17.436) 17.436 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.765 -0.765 16.196) 16.233 1.378 ( -0.210 0.210 19.916) 19.918 1.902 ( 2.863 -2.863 -4.774) 6.259 1.955 ( -1.147 1.147 -1.750) 2.386 2.233 ( -2.159 2.159 12.689) 13.052 2.429 ( 0.786 -0.786 5.363) 5.477 2.455 ( 1.917 -1.917 3.774) 4.646 2.499 ( -0.133 0.133 7.329) 7.332 2.609 ( 8.739 -8.739 11.007) 16.550 2.665 ( -8.889 8.889 18.692) 22.526 3.112 ( -4.416 4.416 13.811) 15.158 3.181 ( -5.958 5.958 7.233) 11.105 3.331 ( -4.047 4.047 0.683) 5.764 3.794 ( 2.851 -2.851 4.987) 6.413 3.821 ( -0.158 0.158 5.794) 5.799 3.908 ( -5.052 5.052 2.956) 7.732 3.975 ( -2.686 2.686 0.477) 3.829 4.109 ( -1.448 1.448 -5.392) 5.767 4.342 ( 0.762 -0.762 10.860) 10.914 4.589 ( 6.810 -6.810 -2.009) 9.838 4.749 ( 0.262 -0.262 -1.757) 1.796 4.751 ( 0.484 -0.484 -2.274) 2.375 5.643 ( 0.663 -0.663 -7.156) 7.217 5.852 ( 2.366 -2.366 -7.205) 7.944 5.935 ( -0.265 0.265 -1.486) 1.533 5.965 ( -1.525 1.525 -3.580) 4.179 6.114 ( 1.315 -1.315 -5.299) 5.616 6.134 ( -0.113 0.113 -4.500) 4.503 6.891 ( 1.813 -1.813 -1.155) 2.812 6.924 ( 2.099 -2.099 -1.767) 3.455 7.048 ( 6.725 -6.725 9.328) 13.322 7.186 ( -0.191 0.191 6.875) 6.881 7.315 ( -5.535 5.535 6.852) 10.404 7.376 ( -0.398 0.398 2.367) 2.433 7.484 ( -11.077 11.077 15.673) 22.160 8.378 ( 6.837 -6.837 3.552) 10.300 8.446 ( 1.820 -1.820 5.132) 5.741 9.519 ( 2.919 -2.919 -21.876) 22.263 9.692 ( 3.251 -3.251 -8.046) 9.267 9.750 ( 7.425 -7.425 -23.601) 25.831 10.085 ( -9.962 9.962 -27.833) 31.196 10.401 ( 2.401 -2.401 -17.570) 17.895 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 5.075 -5.075 8.256) 10.939 1.614 ( 0.024 -0.024 19.766) 19.766 1.793 ( 2.091 -2.091 -1.209) 3.194 1.972 ( 1.080 -1.080 2.673) 3.079 2.332 ( -1.030 1.030 1.763) 2.287 2.387 ( 4.715 -4.715 1.051) 6.750 2.469 ( -0.413 0.413 0.346) 0.679 2.557 ( 0.340 -0.340 3.907) 3.936 2.596 ( 5.142 -5.142 11.980) 14.014 3.056 ( -6.270 6.270 11.231) 14.310 3.188 ( 0.730 -0.730 -8.350) 8.414 3.463 ( -10.222 10.222 16.624) 22.030 3.560 ( -5.056 5.056 10.294) 12.534 3.684 ( 6.022 -6.022 -4.175) 9.484 3.883 ( -0.869 0.869 2.504) 2.789 4.041 ( -2.976 2.976 -1.008) 4.328 4.084 ( -6.554 6.554 2.329) 9.557 4.097 ( -2.809 2.809 -5.833) 7.057 4.339 ( 12.632 -12.632 -0.043) 17.865 4.407 ( 3.228 -3.228 6.370) 7.837 4.689 ( 1.408 -1.408 -3.398) 3.938 4.723 ( 0.175 -0.175 -1.388) 1.410 5.601 ( -0.821 0.821 -0.694) 1.353 5.740 ( 0.624 -0.624 -5.116) 5.191 5.930 ( -0.591 0.591 -1.009) 1.311 5.962 ( -0.636 0.636 -1.611) 1.845 6.025 ( 0.454 -0.454 -5.496) 5.534 6.103 ( -0.845 0.845 -2.541) 2.808 6.836 ( 1.661 -1.661 -0.575) 2.419 6.858 ( 2.035 -2.035 -0.968) 3.036 7.010 ( 5.548 -5.548 8.885) 11.854 7.250 ( 0.801 -0.801 4.859) 4.989 7.399 ( -0.326 0.326 0.258) 0.528 7.565 ( -9.162 9.162 5.754) 14.178 7.872 ( -2.992 2.992 6.197) 7.504 8.261 ( 3.923 -3.923 9.826) 11.284 8.464 ( 4.588 -4.588 9.389) 11.413 9.175 ( -0.383 0.383 -16.594) 16.603 9.272 ( 8.812 -8.812 -22.179) 25.440 9.715 ( -2.315 2.315 2.075) 3.876 10.020 ( -10.707 10.707 -23.741) 28.159 10.170 ( 0.617 -0.617 -13.553) 13.581 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 9.849 -9.849 0.458) 13.936 1.800 ( -1.055 1.055 2.216) 2.671 1.806 ( 4.155 -4.155 17.846) 18.788 1.943 ( 3.630 -3.630 3.572) 6.254 2.303 ( 3.033 -3.033 0.246) 4.296 2.349 ( -0.891 0.891 -2.678) 2.959 2.403 ( 3.029 -3.029 -5.148) 6.697 2.594 ( -0.546 0.546 0.473) 0.906 2.608 ( 5.269 -5.269 9.964) 12.442 3.023 ( 3.198 -3.198 -10.577) 11.503 3.230 ( -2.094 2.094 3.634) 4.688 3.379 ( 10.347 -10.347 -9.364) 17.372 3.730 ( -1.284 1.284 6.042) 6.309 3.867 ( -1.587 1.587 5.911) 6.323 3.896 ( 1.474 -1.474 0.006) 2.084 4.055 ( 3.547 -3.547 6.814) 8.462 4.089 ( -2.391 2.391 -1.129) 3.564 4.153 ( -0.935 0.935 -1.208) 1.791 4.218 ( -2.612 2.612 0.875) 3.796 4.326 ( 5.601 -5.601 0.502) 7.937 4.637 ( 0.007 -0.007 -2.757) 2.757 4.722 ( -1.178 1.178 -0.351) 1.702 5.641 ( -0.671 0.671 3.328) 3.461 5.711 ( -1.774 1.774 -2.842) 3.791 5.940 ( -0.817 0.817 -0.285) 1.190 5.956 ( -0.680 0.680 0.134) 0.971 5.999 ( -2.776 2.776 -4.143) 5.707 6.114 ( -1.706 1.706 -0.789) 2.538 6.813 ( 0.733 -0.733 -0.109) 1.042 6.817 ( -0.020 0.020 -0.035) 0.045 6.994 ( 3.812 -3.812 6.484) 8.432 7.251 ( 2.584 -2.584 2.041) 4.186 7.401 ( 0.064 -0.064 -0.387) 0.398 7.665 ( 9.710 -9.710 -9.578) 16.742 7.832 ( -9.226 9.226 2.094) 13.215 8.315 ( 17.627 -17.627 3.556) 25.181 8.432 ( -0.110 0.110 9.901) 9.902 9.041 ( -8.100 8.100 -8.084) 14.021 9.277 ( -13.234 13.234 4.653) 19.286 9.739 ( 1.361 -1.361 -1.196) 2.266 10.066 ( -12.792 12.792 -13.925) 22.830 10.138 ( -7.245 7.245 -4.288) 11.107 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 10.942 -10.942 0.000) 15.474 1.666 ( 14.792 -14.792 0.000) 20.919 1.857 ( -2.594 2.594 0.000) 3.669 1.977 ( -0.915 0.915 0.000) 1.295 2.255 ( 1.253 -1.253 0.000) 1.772 2.264 ( 5.078 -5.078 0.000) 7.181 2.355 ( -2.159 2.159 0.000) 3.053 2.550 ( 5.467 -5.467 0.000) 7.732 2.562 ( 3.814 -3.814 0.000) 5.394 2.864 ( 3.611 -3.611 0.000) 5.106 2.947 ( 18.241 -18.241 0.000) 25.796 3.340 ( -3.351 3.351 0.000) 4.739 3.660 ( 14.124 -14.124 0.000) 19.974 3.759 ( 1.844 -1.844 0.000) 2.607 3.812 ( 5.110 -5.110 0.000) 7.227 4.087 ( 1.169 -1.169 0.000) 1.653 4.112 ( 5.853 -5.853 0.000) 8.278 4.121 ( -0.620 0.620 0.000) 0.877 4.218 ( 2.598 -2.598 0.000) 3.675 4.395 ( -8.015 8.015 0.000) 11.335 4.649 ( -3.307 3.307 0.000) 4.677 4.761 ( -1.913 1.913 0.000) 2.705 5.676 ( -0.908 0.908 0.000) 1.284 5.767 ( -4.605 4.605 0.000) 6.513 5.957 ( -0.775 0.775 0.000) 1.097 6.002 ( -1.597 1.597 0.000) 2.258 6.054 ( -4.712 4.712 0.000) 6.663 6.159 ( -2.411 2.411 0.000) 3.410 6.809 ( -0.712 0.712 0.000) 1.007 6.848 ( -2.098 2.098 0.000) 2.967 6.968 ( 1.846 -1.846 0.000) 2.611 7.186 ( 3.843 -3.843 0.000) 5.435 7.384 ( 1.303 -1.303 0.000) 1.843 7.395 ( 7.730 -7.730 0.000) 10.932 7.865 ( 19.674 -19.674 0.000) 27.823 8.030 ( -7.107 7.107 0.000) 10.051 8.457 ( 1.667 -1.667 0.000) 2.358 9.344 ( -18.318 18.318 0.000) 25.906 9.692 ( 0.954 -0.954 0.000) 1.349 9.692 ( -16.468 16.468 0.000) 23.289 10.285 ( -13.169 13.169 0.000) 18.623 10.346 ( -11.123 11.123 0.000) 15.730 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 -0.000 13.188) 13.188 1.544 ( 0.000 -0.000 13.188) 13.188 1.884 ( -0.000 0.000 -4.335) 4.335 1.884 ( -0.000 0.000 -4.335) 4.335 2.413 ( 0.000 -0.000 12.128) 12.128 2.517 ( 0.000 -0.000 5.068) 5.068 2.525 ( 0.000 -0.000 3.201) 3.201 2.525 ( 0.000 -0.000 3.201) 3.201 2.856 ( 0.000 -0.000 28.092) 28.092 2.872 ( 0.000 -0.000 9.270) 9.270 3.220 ( 0.000 -0.000 14.007) 14.007 3.220 ( 0.000 -0.000 14.007) 14.007 3.231 ( -0.000 0.000 -5.356) 5.356 3.869 ( 0.000 -0.000 2.398) 2.398 3.885 ( 0.000 -0.000 2.270) 2.270 3.885 ( 0.000 -0.000 2.270) 2.270 3.940 ( -0.000 0.000 -0.226) 0.226 3.956 ( -0.000 0.000 -14.966) 14.966 4.470 ( 0.000 -0.000 9.188) 9.188 4.664 ( -0.000 0.000 -1.284) 1.284 4.735 ( -0.000 0.000 -1.110) 1.110 4.735 ( -0.000 0.000 -1.110) 1.110 5.566 ( -0.000 0.000 -5.284) 5.284 5.773 ( -0.000 0.000 -10.376) 10.376 5.914 ( -0.000 0.000 -1.536) 1.536 5.914 ( -0.000 0.000 -1.536) 1.536 6.083 ( -0.000 0.000 -3.575) 3.575 6.083 ( -0.000 0.000 -3.575) 3.575 6.903 ( -0.000 0.000 -0.739) 0.739 6.930 ( -0.000 0.000 -1.817) 1.817 7.255 ( 0.000 -0.000 6.498) 6.498 7.324 ( 0.000 -0.000 6.225) 6.225 7.324 ( 0.000 -0.000 6.225) 6.225 7.392 ( 0.000 -0.000 0.872) 0.872 7.513 ( 0.000 -0.000 27.819) 27.819 8.540 ( 0.000 -0.000 7.894) 7.894 8.540 ( 0.000 -0.000 7.894) 7.894 9.243 ( -0.000 0.000 -36.303) 36.303 9.561 ( -0.000 0.000 -23.593) 23.593 9.561 ( -0.000 0.000 -23.593) 23.593 9.719 ( -0.000 0.000 -1.563) 1.563 10.219 ( -0.000 0.000 -17.854) 17.854 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 3.106 -3.106 7.744) 8.903 1.731 ( -3.895 3.895 10.491) 11.849 1.812 ( 1.425 -1.425 -3.261) 3.833 1.890 ( -4.710 4.710 -3.975) 7.756 2.417 ( 4.562 -4.562 4.411) 7.816 2.502 ( 3.969 -3.969 0.775) 5.666 2.530 ( 2.218 -2.218 1.783) 3.608 2.610 ( -0.756 0.756 3.017) 3.201 2.876 ( 6.534 -6.534 10.622) 14.079 3.125 ( 1.481 -1.481 -7.021) 7.327 3.163 ( 0.523 -0.523 19.531) 19.545 3.446 ( -5.786 5.786 11.712) 14.288 3.512 ( -8.303 8.303 8.316) 14.389 3.732 ( 1.913 -1.913 -9.028) 9.425 3.882 ( -0.436 0.436 0.187) 0.644 3.913 ( -2.714 2.714 -8.583) 9.402 3.955 ( -3.638 3.638 -0.474) 5.166 3.969 ( -3.535 3.535 0.192) 5.004 4.537 ( 2.096 -2.096 4.986) 5.801 4.573 ( 6.376 -6.376 0.183) 9.018 4.698 ( 1.828 -1.828 -1.898) 3.207 4.721 ( 0.481 -0.481 -0.496) 0.842 5.557 ( -1.665 1.665 0.546) 2.417 5.667 ( -0.661 0.661 -7.619) 7.676 5.905 ( -0.530 0.530 -0.918) 1.185 5.910 ( -1.017 1.017 -1.312) 1.946 6.027 ( 2.009 -2.009 -1.967) 3.456 6.059 ( -0.635 0.635 -1.671) 1.897 6.875 ( 1.831 -1.831 -0.223) 2.600 6.890 ( 1.567 -1.567 -0.971) 2.419 7.274 ( 6.917 -6.917 6.988) 12.022 7.321 ( 0.652 -0.652 4.519) 4.613 7.390 ( -0.036 0.036 -1.129) 1.131 7.450 ( -5.437 5.437 3.639) 8.507 7.953 ( -3.078 3.078 23.803) 24.198 8.471 ( 8.117 -8.117 -0.798) 11.507 8.642 ( 0.291 -0.291 11.039) 11.046 8.887 ( -4.977 4.977 -21.631) 22.747 9.218 ( 7.646 -7.646 -19.506) 22.302 9.464 ( -11.243 11.243 -17.793) 23.862 9.761 ( -0.339 0.339 5.881) 5.901 10.017 ( 0.429 -0.429 -14.608) 14.621 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 8.578 -8.578 0.000) 12.130 1.794 ( -0.524 0.524 0.000) 0.742 1.890 ( -2.975 2.975 0.000) 4.207 1.994 ( -4.092 4.092 0.000) 5.787 2.351 ( 2.884 -2.884 0.000) 4.079 2.395 ( 4.749 -4.749 0.000) 6.717 2.465 ( 3.817 -3.817 0.000) 5.398 2.604 ( 1.546 -1.546 0.000) 2.186 2.815 ( 5.889 -5.889 0.000) 8.328 3.018 ( 2.567 -2.567 0.000) 3.630 3.248 ( 0.615 -0.615 0.000) 0.869 3.495 ( 3.936 -3.936 0.000) 5.566 3.709 ( -4.193 4.193 0.000) 5.930 3.850 ( -2.355 2.355 0.000) 3.330 3.898 ( -10.110 10.110 0.000) 14.298 3.902 ( -0.788 0.788 0.000) 1.114 4.014 ( -3.068 3.068 0.000) 4.338 4.112 ( -6.495 6.495 0.000) 9.186 4.371 ( 11.142 -11.142 0.000) 15.757 4.465 ( 5.755 -5.755 0.000) 8.139 4.651 ( 1.421 -1.421 0.000) 2.009 4.707 ( 0.165 -0.165 0.000) 0.233 5.615 ( -1.982 1.982 0.000) 2.802 5.658 ( -2.244 2.244 0.000) 3.173 5.917 ( -0.894 0.894 0.000) 1.264 5.930 ( -1.450 1.450 0.000) 2.050 5.962 ( 1.843 -1.843 0.000) 2.606 6.073 ( -1.308 1.308 0.000) 1.850 6.831 ( 1.456 -1.456 0.000) 2.059 6.845 ( 1.768 -1.768 0.000) 2.500 7.161 ( 6.436 -6.436 0.000) 9.102 7.321 ( 2.011 -2.011 0.000) 2.844 7.389 ( -0.650 0.650 0.000) 0.919 7.637 ( -8.553 8.553 0.000) 12.095 7.870 ( 12.540 -12.540 0.000) 17.734 8.486 ( -1.793 1.793 0.000) 2.535 8.775 ( 16.674 -16.674 0.000) 23.581 8.802 ( -5.134 5.134 0.000) 7.261 8.982 ( -12.500 12.500 0.000) 17.677 9.651 ( -13.840 13.840 0.000) 19.573 9.790 ( 2.642 -2.642 0.000) 3.737 9.959 ( -4.882 4.882 0.000) 6.904 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.000 0.000 -0.000) 0.000 1.750 ( -0.000 0.000 -0.000) 0.000 1.785 ( 0.000 -0.000 0.000) 0.000 1.785 ( 0.000 -0.000 0.000) 0.000 2.559 ( 0.000 -0.000 0.000) 0.000 2.559 ( 0.000 -0.000 0.000) 0.000 2.566 ( -0.000 0.000 -1.862) 1.862 2.566 ( 0.000 -0.000 1.862) 1.862 3.075 ( -0.000 0.000 -8.004) 8.004 3.075 ( 0.000 -0.000 8.004) 8.004 3.430 ( -0.000 0.000 -0.000) 0.000 3.430 ( -0.000 0.000 -0.000) 0.000 3.489 ( -0.000 0.000 -24.701) 24.701 3.489 ( 0.000 -0.000 24.701) 24.701 3.873 ( 0.000 -0.000 0.000) 0.000 3.873 ( 0.000 -0.000 0.000) 0.000 3.918 ( -0.000 0.000 -1.647) 1.647 3.918 ( 0.000 -0.000 1.647) 1.647 4.612 ( -0.000 0.000 -3.446) 3.446 4.612 ( 0.000 -0.000 3.446) 3.446 4.725 ( 0.000 -0.000 0.000) 0.000 4.725 ( 0.000 -0.000 0.000) 0.000 5.572 ( -0.000 0.000 -5.695) 5.695 5.572 ( 0.000 -0.000 5.695) 5.695 5.892 ( 0.000 -0.000 0.000) 0.000 5.892 ( 0.000 -0.000 0.000) 0.000 6.042 ( 0.000 -0.000 0.000) 0.000 6.042 ( 0.000 -0.000 0.000) 0.000 6.901 ( -0.000 0.000 -0.596) 0.596 6.901 ( 0.000 -0.000 0.596) 0.596 7.366 ( -0.000 0.000 -3.077) 3.077 7.366 ( 0.000 -0.000 3.077) 3.077 7.406 ( 0.000 -0.000 0.000) 0.000 7.406 ( 0.000 -0.000 0.000) 0.000 8.316 ( -0.000 0.000 -39.747) 39.747 8.316 ( 0.000 -0.000 39.747) 39.747 8.713 ( 0.000 -0.000 0.000) 0.000 8.713 ( 0.000 -0.000 0.000) 0.000 9.190 ( 0.000 -0.000 0.000) 0.000 9.190 ( 0.000 -0.000 0.000) 0.000 9.865 ( -0.000 0.000 -11.784) 11.784 9.865 ( 0.000 -0.000 11.784) 11.784 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 -5.968 23.088) 23.847 1.318 ( 0.000 13.029 17.953) 22.182 1.948 ( 0.000 3.390 4.444) 5.589 1.952 ( -0.000 -4.184 -3.228) 5.285 2.121 ( 0.000 7.452 8.049) 10.969 2.324 ( 0.000 -5.109 8.445) 9.870 2.382 ( 0.000 1.523 1.880) 2.419 2.457 ( 0.000 1.600 3.160) 3.542 2.492 ( 0.000 -1.187 6.260) 6.372 2.562 ( 0.000 11.399 16.540) 20.087 2.866 ( 0.000 -2.411 10.108) 10.391 3.263 ( 0.000 19.227 12.054) 22.693 3.363 ( -0.000 1.944 -2.572) 3.224 3.723 ( 0.000 1.222 8.800) 8.884 3.726 ( 0.000 0.663 7.652) 7.680 3.927 ( 0.000 7.968 2.068) 8.232 3.995 ( 0.000 4.638 0.806) 4.707 4.131 ( 0.000 0.206 2.340) 2.349 4.209 ( 0.000 -0.581 10.589) 10.605 4.586 ( -0.000 -7.226 -4.423) 8.472 4.736 ( -0.000 -3.106 -3.000) 4.319 4.786 ( -0.000 -0.023 -1.576) 1.576 5.720 ( -0.000 -2.881 -7.256) 7.808 5.881 ( -0.000 -4.736 -4.716) 6.683 5.963 ( -0.000 0.462 -1.306) 1.385 6.022 ( -0.000 -0.090 -4.590) 4.591 6.152 ( -0.000 -3.338 -5.364) 6.317 6.191 ( -0.000 -0.437 -4.884) 4.904 6.870 ( -0.000 -4.324 -0.482) 4.351 6.919 ( -0.000 -3.686 -1.946) 4.168 6.968 ( 0.000 -1.589 3.377) 3.732 7.116 ( 0.000 2.015 6.746) 7.041 7.244 ( 0.000 5.165 5.860) 7.811 7.349 ( 0.000 1.431 3.239) 3.541 7.446 ( 0.000 16.075 13.775) 21.170 8.251 ( -0.000 -11.216 0.606) 11.232 8.433 ( 0.000 0.600 2.508) 2.579 9.649 ( -0.000 1.271 -5.252) 5.403 9.774 ( -0.000 -16.669 -21.086) 26.879 9.997 ( -0.000 -9.286 -20.307) 22.330 10.412 ( -0.000 2.867 -24.257) 24.426 10.560 ( -0.000 -6.766 -15.716) 17.111 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -1.810 -3.040 19.798) 20.112 1.574 ( 11.269 11.106 12.298) 20.040 1.858 ( 5.225 -1.113 -0.888) 5.415 1.936 ( 2.621 -2.278 0.429) 3.499 2.265 ( -2.297 0.456 3.252) 4.007 2.381 ( -1.153 -3.800 9.550) 10.342 2.416 ( -3.586 -2.040 -0.753) 4.193 2.480 ( 3.583 4.065 1.675) 5.671 2.557 ( 2.543 2.855 5.824) 6.967 2.953 ( -5.195 8.210 10.280) 14.145 3.082 ( -14.009 4.670 13.797) 20.209 3.339 ( -0.183 -0.648 -0.694) 0.967 3.595 ( 3.304 17.232 11.820) 21.156 3.739 ( 5.914 -1.026 1.275) 6.137 3.839 ( -2.127 1.935 3.727) 4.707 4.049 ( -1.740 2.699 -1.134) 3.405 4.068 ( -3.838 5.888 -0.262) 7.034 4.149 ( -0.453 1.842 0.579) 1.983 4.303 ( 0.654 -2.724 8.404) 8.858 4.370 ( 10.014 -10.290 -3.852) 14.866 4.678 ( -3.109 -3.444 -2.812) 5.426 4.748 ( 0.516 -1.032 -2.743) 2.975 5.636 ( 2.247 0.365 -2.129) 3.117 5.775 ( -0.912 -3.597 -5.002) 6.228 5.951 ( 0.340 0.416 -0.978) 1.116 5.978 ( 0.698 -0.692 -1.876) 2.118 6.063 ( -2.277 -2.717 -5.295) 6.372 6.136 ( -0.287 -0.209 -3.801) 3.818 6.826 ( 0.128 -2.460 -0.007) 2.463 6.853 ( 0.891 -2.874 -1.218) 3.246 6.965 ( 5.948 -0.808 5.319) 8.020 7.203 ( 0.756 1.415 5.154) 5.398 7.390 ( -0.439 0.708 1.206) 1.466 7.453 ( -10.192 7.249 6.510) 14.100 7.857 ( -1.484 18.646 16.252) 24.779 8.110 ( 0.699 -12.429 0.802) 12.475 8.441 ( 6.540 0.077 4.731) 8.072 9.299 ( -0.367 -12.690 -20.408) 24.034 9.559 ( 11.415 -10.106 -19.957) 25.114 9.698 ( -2.437 2.002 0.528) 3.198 10.223 ( -11.072 -0.082 -22.366) 24.957 10.298 ( 0.342 -6.143 -13.851) 15.156 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 8.679 0.000 8.679) 12.274 1.602 ( 9.376 -0.000 9.376) 13.260 1.841 ( 6.483 -0.000 6.483) 9.169 1.890 ( 3.141 0.000 3.141) 4.442 2.293 ( 1.122 0.000 1.122) 1.587 2.413 ( -1.602 -0.000 -1.602) 2.265 2.438 ( 2.906 0.000 2.906) 4.110 2.493 ( 3.047 0.000 3.047) 4.309 2.604 ( 1.609 0.000 1.609) 2.275 3.092 ( -6.619 0.000 -6.619) 9.361 3.222 ( 1.980 -0.000 1.980) 2.800 3.556 ( 1.035 -0.000 1.035) 1.464 3.565 ( 1.343 0.000 1.343) 1.899 3.841 ( 4.234 -0.000 4.234) 5.988 3.898 ( 1.260 -0.000 1.260) 1.782 3.973 ( 3.819 0.000 3.819) 5.401 4.112 ( -3.344 0.000 -3.344) 4.729 4.124 ( 0.561 0.000 0.561) 0.794 4.273 ( 3.501 0.000 3.501) 4.952 4.311 ( 3.421 -0.000 3.421) 4.838 4.661 ( -2.438 0.000 -2.438) 3.447 4.717 ( -1.443 0.000 -1.443) 2.041 5.617 ( 1.741 -0.000 1.741) 2.462 5.727 ( -2.882 0.000 -2.882) 4.076 5.949 ( 0.029 0.000 0.029) 0.041 5.951 ( -0.633 -0.000 -0.633) 0.896 6.031 ( -4.306 0.000 -4.306) 6.090 6.113 ( -1.960 0.000 -1.960) 2.773 6.814 ( 0.145 0.000 0.145) 0.206 6.818 ( 0.074 0.000 0.074) 0.105 6.954 ( 6.735 0.000 6.735) 9.524 7.239 ( 2.972 0.000 2.972) 4.203 7.403 ( -0.197 0.000 -0.197) 0.278 7.684 ( -6.500 0.000 -6.500) 9.192 7.907 ( 3.416 -0.000 3.416) 4.831 8.220 ( 4.773 0.000 4.773) 6.751 8.397 ( 11.335 0.000 11.335) 16.030 9.108 ( -8.870 0.000 -8.870) 12.543 9.231 ( -3.952 0.000 -3.952) 5.589 9.747 ( -0.652 0.000 -0.652) 0.922 10.138 ( -12.091 0.000 -12.091) 17.099 10.175 ( -12.165 0.000 -12.165) 17.204 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 -3.759 17.613) 18.010 1.648 ( 0.000 7.915 10.067) 12.806 1.896 ( -0.000 1.191 -3.608) 3.800 1.901 ( -0.000 0.960 -2.059) 2.272 2.313 ( 0.000 -3.323 5.723) 6.618 2.462 ( -0.000 -4.650 2.582) 5.319 2.497 ( 0.000 -0.396 2.409) 2.441 2.569 ( 0.000 -2.174 8.255) 8.536 2.652 ( 0.000 -6.811 9.541) 11.723 3.036 ( 0.000 12.646 21.561) 24.996 3.069 ( -0.000 -6.659 1.669) 6.865 3.350 ( 0.000 3.332 5.596) 6.513 3.533 ( 0.000 18.110 11.184) 21.285 3.815 ( -0.000 -1.609 -2.937) 3.348 3.838 ( -0.000 -3.083 1.274) 3.336 3.958 ( 0.000 5.440 -1.107) 5.552 3.992 ( 0.000 3.035 -0.965) 3.184 4.072 ( 0.000 6.621 -4.443) 7.973 4.443 ( 0.000 -2.621 8.349) 8.751 4.531 ( -0.000 -9.219 -0.265) 9.222 4.675 ( -0.000 -4.261 -1.681) 4.580 4.734 ( -0.000 -1.291 -2.739) 3.028 5.592 ( -0.000 2.269 -3.117) 3.856 5.746 ( -0.000 -2.272 -6.723) 7.097 5.931 ( -0.000 1.209 -1.389) 1.842 5.935 ( -0.000 1.404 -2.730) 3.070 6.044 ( -0.000 -3.150 -3.167) 4.467 6.085 ( -0.000 0.172 -3.832) 3.836 6.860 ( -0.000 -3.081 -0.360) 3.102 6.881 ( -0.000 -3.289 -1.300) 3.536 7.149 ( 0.000 -5.856 11.266) 12.697 7.263 ( 0.000 0.234 5.675) 5.679 7.379 ( 0.000 4.281 4.400) 6.139 7.394 ( 0.000 0.219 0.560) 0.601 7.829 ( 0.000 18.276 18.960) 26.334 8.315 ( -0.000 -15.076 4.497) 15.732 8.549 ( 0.000 0.613 8.161) 8.184 9.141 ( -0.000 -7.073 -25.931) 26.878 9.496 ( -0.000 -5.658 -20.977) 21.726 9.656 ( 0.000 4.099 -4.048) 5.761 9.808 ( -0.000 5.981 -21.041) 21.875 10.180 ( -0.000 -3.282 -16.110) 16.441 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 11.104 -0.678 7.894) 13.641 1.752 ( 1.250 -1.117 6.697) 6.904 1.874 ( 0.650 5.003 0.792) 5.107 1.961 ( -5.265 0.093 -0.361) 5.278 2.324 ( 0.273 -2.115 2.284) 3.125 2.389 ( 1.241 -3.009 -2.985) 4.416 2.509 ( 5.117 -0.147 4.475) 6.799 2.595 ( 3.044 -2.022 2.239) 4.286 2.701 ( 0.700 -4.305 9.191) 10.173 2.973 ( -5.116 -5.733 -7.585) 10.797 3.315 ( 7.733 6.469 10.382) 14.472 3.551 ( -7.514 3.626 9.777) 12.853 3.629 ( 7.688 -3.363 -6.303) 10.495 3.815 ( -3.407 5.900 -0.013) 6.813 3.870 ( -1.568 5.324 4.169) 6.941 3.994 ( -2.438 2.670 -3.339) 4.922 4.039 ( -4.411 1.296 0.735) 4.656 4.115 ( -0.355 4.461 -3.909) 5.942 4.386 ( 8.856 -5.438 3.203) 10.875 4.444 ( 3.389 -5.567 2.600) 7.017 4.636 ( -1.025 -2.396 -0.686) 2.695 4.686 ( -1.587 -1.644 -1.986) 3.027 5.618 ( -0.691 2.902 0.569) 3.037 5.674 ( -1.267 -0.618 -3.417) 3.696 5.924 ( -0.473 0.885 -1.104) 1.492 5.939 ( -1.660 0.962 -1.921) 2.716 5.977 ( 1.902 -1.728 -0.804) 2.692 6.063 ( -2.333 -0.081 -2.046) 3.104 6.825 ( 0.574 -1.506 0.021) 1.612 6.835 ( 0.420 -2.201 -0.451) 2.285 7.157 ( 9.196 -2.539 8.772) 12.960 7.309 ( 1.904 -0.392 3.478) 3.985 7.391 ( -0.704 0.030 -0.981) 1.208 7.521 ( -11.336 1.037 -1.417) 11.472 8.031 ( 15.277 1.900 1.461) 15.464 8.318 ( -7.865 -2.656 11.300) 14.022 8.646 ( 5.174 0.083 11.541) 12.648 8.906 ( -6.544 -2.189 -12.899) 14.629 9.157 ( 9.466 0.836 -10.139) 13.896 9.678 ( -17.559 5.853 -17.475) 25.454 9.768 ( 0.357 -0.082 2.217) 2.247 10.003 ( -3.596 -0.467 -10.310) 10.929 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 18.619 -0.020 -0.000) 18.619 1.801 ( 0.559 -2.061 0.000) 2.136 1.922 ( -3.357 -0.318 0.000) 3.372 1.949 ( 4.097 -4.834 0.000) 6.337 2.296 ( 2.239 -1.786 -0.000) 2.864 2.353 ( 1.531 3.333 -0.000) 3.668 2.455 ( 10.328 2.331 -0.000) 10.588 2.551 ( -1.318 -3.865 0.000) 4.083 2.680 ( 4.264 -4.612 0.000) 6.281 2.948 ( -2.196 1.968 0.000) 2.948 3.325 ( 13.979 -10.789 -0.000) 17.658 3.344 ( 7.572 3.831 -0.000) 8.486 3.763 ( -2.965 2.597 0.000) 3.942 3.841 ( -5.012 -3.185 0.000) 5.938 3.911 ( 8.282 -8.687 0.000) 12.002 4.030 ( -3.709 -3.614 0.000) 5.178 4.035 ( -4.262 -0.098 0.000) 4.263 4.171 ( -2.322 4.351 -0.000) 4.932 4.340 ( 6.589 5.798 -0.000) 8.777 4.348 ( 4.586 0.150 -0.000) 4.589 4.615 ( -0.222 -0.214 0.000) 0.308 4.702 ( -3.198 0.599 0.000) 3.253 5.656 ( -1.165 -2.444 0.000) 2.707 5.679 ( -2.928 3.184 -0.000) 4.326 5.951 ( -0.485 -0.219 0.000) 0.532 5.953 ( -2.360 0.178 0.000) 2.367 5.959 ( -1.742 3.388 -0.000) 3.809 6.088 ( -3.489 0.103 0.000) 3.490 6.814 ( 0.478 0.096 -0.000) 0.488 6.822 ( -0.354 1.172 -0.000) 1.224 7.088 ( 8.929 -0.188 -0.000) 8.931 7.280 ( 4.051 -1.327 -0.000) 4.263 7.396 ( -0.431 -0.003 0.000) 0.431 7.525 ( -0.466 -8.528 0.000) 8.540 7.981 ( 5.817 12.823 -0.000) 14.080 8.266 ( 10.033 -18.639 0.000) 21.168 8.565 ( 10.490 -1.133 -0.000) 10.551 8.959 ( -13.620 7.961 0.000) 15.776 9.295 ( -14.896 11.682 0.000) 18.931 9.729 ( 2.166 -2.665 0.000) 3.434 9.857 ( -21.908 3.222 0.000) 22.143 10.078 ( -11.280 5.142 0.000) 12.397 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.000 2.266 -2.342) 3.259 1.785 ( 0.000 2.266 2.342) 3.259 1.819 ( 0.000 2.385 -0.059) 2.385 1.819 ( 0.000 2.385 0.059) 2.385 2.416 ( -0.000 -6.171 -3.532) 7.110 2.416 ( -0.000 -6.171 3.532) 7.110 2.609 ( 0.000 0.152 -2.814) 2.819 2.609 ( 0.000 0.152 2.814) 2.819 2.923 ( -0.000 -9.756 -10.746) 14.514 2.923 ( 0.000 -9.756 10.746) 14.514 3.456 ( 0.000 5.707 -9.291) 10.904 3.456 ( 0.000 5.707 9.291) 10.904 3.661 ( 0.000 4.268 -0.007) 4.268 3.661 ( 0.000 4.268 0.007) 4.268 3.882 ( 0.000 3.467 -5.868) 6.816 3.882 ( 0.000 3.467 5.868) 6.816 3.991 ( 0.000 5.201 -1.300) 5.361 3.991 ( 0.000 5.201 1.300) 5.361 4.544 ( -0.000 -5.691 -0.222) 5.695 4.544 ( -0.000 -5.691 0.222) 5.695 4.676 ( 0.000 -3.205 -1.667) 3.613 4.676 ( 0.000 -3.205 1.667) 3.613 5.605 ( -0.000 2.273 -4.217) 4.791 5.605 ( 0.000 2.273 4.217) 4.791 5.906 ( 0.000 0.909 -0.229) 0.937 5.906 ( 0.000 0.909 0.229) 0.937 6.025 ( 0.000 -1.165 -0.969) 1.515 6.025 ( 0.000 -1.165 0.969) 1.515 6.861 ( -0.000 -2.752 -0.411) 2.783 6.861 ( -0.000 -2.752 0.411) 2.783 7.360 ( 0.000 -0.469 -3.444) 3.476 7.360 ( 0.000 -0.469 3.444) 3.476 7.380 ( 0.000 -1.753 -4.351) 4.690 7.380 ( 0.000 -1.753 4.351) 4.690 8.265 ( 0.000 -2.458 -14.039) 14.253 8.265 ( 0.000 -2.458 14.039) 14.253 8.748 ( -0.000 1.433 -6.203) 6.367 8.748 ( 0.000 1.433 6.203) 6.367 9.256 ( 0.000 4.452 -6.605) 7.965 9.256 ( 0.000 4.452 6.605) 7.965 9.861 ( -0.000 -0.337 -10.565) 10.571 9.861 ( 0.000 -0.337 10.565) 10.571 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 0.000 -0.000 -8.177) 8.177 1.817 ( 0.000 -0.000 8.177) 8.177 1.854 ( 0.000 -0.000 -1.678) 1.678 1.854 ( 0.000 -0.000 1.678) 1.678 2.342 ( 0.000 0.000 -1.655) 1.655 2.342 ( 0.000 0.000 1.655) 1.655 2.609 ( 0.000 -0.000 -1.844) 1.844 2.609 ( 0.000 0.000 1.844) 1.844 2.780 ( 0.000 -0.000 -8.055) 8.055 2.780 ( 0.000 -0.000 8.055) 8.055 3.594 ( 0.000 -0.000 -7.426) 7.426 3.594 ( 0.000 0.000 7.426) 7.426 3.620 ( 0.000 -0.000 -8.515) 8.515 3.620 ( 0.000 0.000 8.515) 8.515 3.986 ( 0.000 0.000 -0.257) 0.257 3.986 ( 0.000 0.000 0.257) 0.257 4.075 ( 0.000 0.000 -5.396) 5.396 4.075 ( 0.000 -0.000 5.396) 5.396 4.437 ( 0.000 -0.000 -0.359) 0.359 4.437 ( 0.000 -0.000 0.359) 0.359 4.627 ( 0.000 -0.000 -2.136) 2.136 4.627 ( 0.000 -0.000 2.136) 2.136 5.640 ( 0.000 -0.000 -0.306) 0.306 5.640 ( 0.000 -0.000 0.306) 0.306 5.918 ( 0.000 -0.000 -0.146) 0.146 5.918 ( 0.000 -0.000 0.146) 0.146 6.008 ( 0.000 -0.000 -3.051) 3.051 6.008 ( 0.000 -0.000 3.051) 3.051 6.820 ( 0.000 -0.000 -0.052) 0.052 6.820 ( 0.000 -0.000 0.052) 0.052 7.347 ( 0.000 -0.000 -11.233) 11.233 7.347 ( 0.000 -0.000 11.233) 11.233 7.360 ( 0.000 -0.000 -2.489) 2.489 7.360 ( 0.000 0.000 2.489) 2.489 8.239 ( 0.000 0.000 -9.958) 9.958 8.239 ( 0.000 -0.000 9.958) 9.958 8.761 ( 0.000 -0.000 -3.670) 3.670 8.761 ( 0.000 -0.000 3.670) 3.670 9.321 ( 0.000 -0.000 -18.120) 18.120 9.321 ( 0.000 -0.000 18.120) 18.120 9.855 ( 0.000 -0.000 -7.142) 7.142 9.855 ( 0.000 -0.000 7.142) 7.142 =================== 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 10.0 532.696 532.696 532.696 -0.000 -0.000 0.000 3/21504 20.0 245.581 245.581 245.581 -0.000 -0.000 0.000 3/21504 30.0 126.622 126.622 126.622 -0.000 -0.000 0.000 3/21504 40.0 76.343 76.343 76.343 -0.000 -0.000 0.000 3/21504 50.0 51.727 51.727 51.727 -0.000 -0.000 0.000 3/21504 60.0 37.801 37.801 37.801 -0.000 -0.000 0.000 3/21504 70.0 29.150 29.150 29.150 -0.000 -0.000 0.000 3/21504 80.0 23.422 23.422 23.422 -0.000 -0.000 0.000 3/21504 90.0 19.439 19.439 19.439 -0.000 -0.000 0.000 3/21504 100.0 16.555 16.555 16.555 -0.000 -0.000 0.000 3/21504 110.0 14.393 14.393 14.393 -0.000 -0.000 0.000 3/21504 120.0 12.723 12.723 12.723 -0.000 -0.000 0.000 3/21504 130.0 11.402 11.402 11.402 -0.000 -0.000 0.000 3/21504 140.0 10.332 10.332 10.332 -0.000 -0.000 0.000 3/21504 150.0 9.450 9.450 9.450 -0.000 -0.000 0.000 3/21504 160.0 8.710 8.710 8.710 -0.000 -0.000 0.000 3/21504 170.0 8.082 8.082 8.082 -0.000 -0.000 0.000 3/21504 180.0 7.542 7.542 7.542 -0.000 -0.000 0.000 3/21504 190.0 7.071 7.071 7.071 -0.000 -0.000 0.000 3/21504 200.0 6.659 6.659 6.659 -0.000 -0.000 0.000 3/21504 210.0 6.293 6.293 6.293 -0.000 -0.000 0.000 3/21504 220.0 5.968 5.968 5.968 -0.000 -0.000 0.000 3/21504 230.0 5.675 5.675 5.675 -0.000 -0.000 0.000 3/21504 240.0 5.411 5.411 5.411 -0.000 -0.000 0.000 3/21504 250.0 5.172 5.172 5.172 -0.000 -0.000 0.000 3/21504 260.0 4.953 4.953 4.953 -0.000 -0.000 0.000 3/21504 270.0 4.753 4.753 4.753 -0.000 -0.000 0.000 3/21504 280.0 4.569 4.569 4.569 -0.000 -0.000 0.000 3/21504 290.0 4.399 4.399 4.399 -0.000 -0.000 0.000 3/21504 300.0 4.242 4.242 4.242 -0.000 -0.000 0.000 3/21504 310.0 4.096 4.096 4.096 -0.000 -0.000 0.000 3/21504 320.0 3.960 3.960 3.960 -0.000 -0.000 0.000 3/21504 330.0 3.833 3.833 3.833 -0.000 -0.000 0.000 3/21504 340.0 3.714 3.714 3.714 -0.000 -0.000 0.000 3/21504 350.0 3.602 3.602 3.602 -0.000 -0.000 0.000 3/21504 360.0 3.497 3.497 3.497 -0.000 -0.000 0.000 3/21504 370.0 3.399 3.399 3.399 -0.000 -0.000 0.000 3/21504 380.0 3.305 3.305 3.305 -0.000 -0.000 0.000 3/21504 390.0 3.217 3.217 3.217 -0.000 -0.000 0.000 3/21504 400.0 3.134 3.134 3.134 -0.000 -0.000 0.000 3/21504 410.0 3.055 3.055 3.055 -0.000 -0.000 0.000 3/21504 420.0 2.979 2.979 2.979 -0.000 -0.000 0.000 3/21504 430.0 2.908 2.908 2.908 -0.000 -0.000 0.000 3/21504 440.0 2.840 2.840 2.840 -0.000 -0.000 0.000 3/21504 450.0 2.775 2.775 2.775 -0.000 -0.000 0.000 3/21504 460.0 2.713 2.713 2.713 -0.000 -0.000 0.000 3/21504 470.0 2.654 2.654 2.654 -0.000 -0.000 0.000 3/21504 480.0 2.597 2.597 2.597 -0.000 -0.000 0.000 3/21504 490.0 2.543 2.543 2.543 -0.000 -0.000 0.000 3/21504 500.0 2.491 2.491 2.491 -0.000 -0.000 0.000 3/21504 510.0 2.441 2.441 2.441 -0.000 -0.000 0.000 3/21504 520.0 2.393 2.393 2.393 -0.000 -0.000 0.000 3/21504 530.0 2.347 2.347 2.347 -0.000 -0.000 0.000 3/21504 540.0 2.303 2.303 2.303 -0.000 -0.000 0.000 3/21504 550.0 2.260 2.260 2.260 -0.000 -0.000 0.000 3/21504 560.0 2.219 2.219 2.219 -0.000 -0.000 0.000 3/21504 570.0 2.180 2.180 2.180 -0.000 -0.000 0.000 3/21504 580.0 2.142 2.142 2.142 -0.000 -0.000 0.000 3/21504 590.0 2.105 2.105 2.105 -0.000 -0.000 0.000 3/21504 600.0 2.069 2.069 2.069 -0.000 -0.000 0.000 3/21504 610.0 2.035 2.035 2.035 -0.000 -0.000 0.000 3/21504 620.0 2.002 2.002 2.002 -0.000 -0.000 0.000 3/21504 630.0 1.970 1.970 1.970 -0.000 -0.000 0.000 3/21504 640.0 1.938 1.938 1.938 -0.000 -0.000 0.000 3/21504 650.0 1.908 1.908 1.908 -0.000 -0.000 0.000 3/21504 660.0 1.879 1.879 1.879 -0.000 -0.000 0.000 3/21504 670.0 1.851 1.851 1.851 -0.000 -0.000 0.000 3/21504 680.0 1.823 1.823 1.823 -0.000 -0.000 0.000 3/21504 690.0 1.797 1.797 1.797 -0.000 -0.000 0.000 3/21504 700.0 1.771 1.771 1.771 -0.000 -0.000 0.000 3/21504 710.0 1.745 1.745 1.745 -0.000 -0.000 0.000 3/21504 720.0 1.721 1.721 1.721 -0.000 -0.000 0.000 3/21504 730.0 1.697 1.697 1.697 -0.000 -0.000 0.000 3/21504 740.0 1.674 1.674 1.674 -0.000 -0.000 0.000 3/21504 750.0 1.652 1.652 1.652 -0.000 -0.000 0.000 3/21504 760.0 1.630 1.630 1.630 -0.000 -0.000 0.000 3/21504 770.0 1.609 1.609 1.609 -0.000 -0.000 0.000 3/21504 780.0 1.588 1.588 1.588 -0.000 -0.000 0.000 3/21504 790.0 1.568 1.568 1.568 -0.000 -0.000 0.000 3/21504 800.0 1.548 1.548 1.548 -0.000 -0.000 0.000 3/21504 810.0 1.529 1.529 1.529 -0.000 -0.000 0.000 3/21504 820.0 1.510 1.510 1.510 -0.000 -0.000 0.000 3/21504 830.0 1.492 1.492 1.492 -0.000 -0.000 0.000 3/21504 840.0 1.474 1.474 1.474 -0.000 -0.000 0.000 3/21504 850.0 1.456 1.456 1.456 -0.000 -0.000 0.000 3/21504 860.0 1.439 1.439 1.439 -0.000 -0.000 0.000 3/21504 870.0 1.423 1.423 1.423 -0.000 -0.000 0.000 3/21504 880.0 1.406 1.406 1.406 -0.000 -0.000 0.000 3/21504 890.0 1.391 1.391 1.391 -0.000 -0.000 0.000 3/21504 900.0 1.375 1.375 1.375 -0.000 -0.000 0.000 3/21504 910.0 1.360 1.360 1.360 -0.000 -0.000 0.000 3/21504 920.0 1.345 1.345 1.345 -0.000 -0.000 0.000 3/21504 930.0 1.331 1.331 1.331 -0.000 -0.000 0.000 3/21504 940.0 1.316 1.316 1.316 -0.000 -0.000 0.000 3/21504 950.0 1.302 1.302 1.302 -0.000 -0.000 0.000 3/21504 960.0 1.289 1.289 1.289 -0.000 -0.000 0.000 3/21504 970.0 1.276 1.276 1.276 -0.000 -0.000 0.000 3/21504 980.0 1.262 1.262 1.262 -0.000 -0.000 0.000 3/21504 990.0 1.250 1.250 1.250 -0.000 -0.000 0.000 3/21504 1000.0 1.237 1.237 1.237 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:48:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|