----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:59:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.578830910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.578830910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578830910000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 *4 Se 0.25371941121018 0.25371941121018 0.25371941121018 78.960 5 Se 0.74628058878982 0.74628058878982 0.25371941121018 78.960 6 Se 0.74628058878982 0.25371941121018 0.74628058878982 78.960 7 Se 0.25371941121018 0.74628058878982 0.74628058878982 78.960 *8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.578830910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.578830910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578830910000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 2 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 *4 Se 0.25371941121018 0.25371941121018 0.25371941121018 78.960 > 4 5 Se 0.74628058878982 0.74628058878982 0.25371941121018 78.960 > 5 6 Se 0.74628058878982 0.25371941121018 0.74628058878982 78.960 > 6 7 Se 0.25371941121018 0.74628058878982 0.74628058878982 78.960 > 7 *8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.157661820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.157661820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157661820000000 Atomic positions (fractional): *1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 2 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 2 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 2 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 2 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 2 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 2 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 2 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 2 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 3 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 3 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 3 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 3 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 3 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 3 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 3 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 3 *25 Se 0.12685970560509 0.12685970560509 0.12685970560509 78.960 > 4 26 Se 0.62685970560509 0.12685970560509 0.12685970560509 78.960 > 4 27 Se 0.12685970560509 0.62685970560509 0.12685970560509 78.960 > 4 28 Se 0.62685970560509 0.62685970560509 0.12685970560509 78.960 > 4 29 Se 0.12685970560509 0.12685970560509 0.62685970560509 78.960 > 4 30 Se 0.62685970560509 0.12685970560509 0.62685970560509 78.960 > 4 31 Se 0.12685970560509 0.62685970560509 0.62685970560509 78.960 > 4 32 Se 0.62685970560509 0.62685970560509 0.62685970560509 78.960 > 4 33 Se 0.37314029439491 0.37314029439491 0.12685970560509 78.960 > 5 34 Se 0.87314029439491 0.37314029439491 0.12685970560509 78.960 > 5 35 Se 0.37314029439491 0.87314029439491 0.12685970560509 78.960 > 5 36 Se 0.87314029439491 0.87314029439491 0.12685970560509 78.960 > 5 37 Se 0.37314029439491 0.37314029439491 0.62685970560509 78.960 > 5 38 Se 0.87314029439491 0.37314029439491 0.62685970560509 78.960 > 5 39 Se 0.37314029439491 0.87314029439491 0.62685970560509 78.960 > 5 40 Se 0.87314029439491 0.87314029439491 0.62685970560509 78.960 > 5 41 Se 0.37314029439491 0.12685970560509 0.37314029439491 78.960 > 6 42 Se 0.87314029439491 0.12685970560509 0.37314029439491 78.960 > 6 43 Se 0.37314029439491 0.62685970560509 0.37314029439491 78.960 > 6 44 Se 0.87314029439491 0.62685970560509 0.37314029439491 78.960 > 6 45 Se 0.37314029439491 0.12685970560509 0.87314029439491 78.960 > 6 46 Se 0.87314029439491 0.12685970560509 0.87314029439491 78.960 > 6 47 Se 0.37314029439491 0.62685970560509 0.87314029439491 78.960 > 6 48 Se 0.87314029439491 0.62685970560509 0.87314029439491 78.960 > 6 49 Se 0.12685970560509 0.37314029439491 0.37314029439491 78.960 > 7 50 Se 0.62685970560509 0.37314029439491 0.37314029439491 78.960 > 7 51 Se 0.12685970560509 0.87314029439491 0.37314029439491 78.960 > 7 52 Se 0.62685970560509 0.87314029439491 0.37314029439491 78.960 > 7 53 Se 0.12685970560509 0.37314029439491 0.87314029439491 78.960 > 7 54 Se 0.62685970560509 0.37314029439491 0.87314029439491 78.960 > 7 55 Se 0.12685970560509 0.87314029439491 0.87314029439491 78.960 > 7 56 Se 0.62685970560509 0.87314029439491 0.87314029439491 78.960 > 7 *57 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 8 58 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 8 59 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 8 60 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 8 61 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 8 62 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 8 63 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 8 64 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 -------------------------- Born effective charges -------------------------- 1 Cu 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 2 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 3 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 4 Se -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 5 Se -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 6 Se -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 7 Se -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 8 Nb 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.040 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.042 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:59:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.578830910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.578830910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578830910000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Se 0.25371941121018 0.25371941121018 0.25371941121018 78.960 5 Se 0.74628058878982 0.74628058878982 0.25371941121018 78.960 6 Se 0.74628058878982 0.25371941121018 0.74628058878982 78.960 7 Se 0.25371941121018 0.74628058878982 0.74628058878982 78.960 8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.157661820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.157661820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157661820000000 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Se 0.12685970560509 0.12685970560509 0.12685970560509 78.960 > 25 26 Se 0.62685970560509 0.12685970560509 0.12685970560509 78.960 > 25 27 Se 0.12685970560509 0.62685970560509 0.12685970560509 78.960 > 25 28 Se 0.62685970560509 0.62685970560509 0.12685970560509 78.960 > 25 29 Se 0.12685970560509 0.12685970560509 0.62685970560509 78.960 > 25 30 Se 0.62685970560509 0.12685970560509 0.62685970560509 78.960 > 25 31 Se 0.12685970560509 0.62685970560509 0.62685970560509 78.960 > 25 32 Se 0.62685970560509 0.62685970560509 0.62685970560509 78.960 > 25 33 Se 0.37314029439491 0.37314029439491 0.12685970560509 78.960 > 33 34 Se 0.87314029439491 0.37314029439491 0.12685970560509 78.960 > 33 35 Se 0.37314029439491 0.87314029439491 0.12685970560509 78.960 > 33 36 Se 0.87314029439491 0.87314029439491 0.12685970560509 78.960 > 33 37 Se 0.37314029439491 0.37314029439491 0.62685970560509 78.960 > 33 38 Se 0.87314029439491 0.37314029439491 0.62685970560509 78.960 > 33 39 Se 0.37314029439491 0.87314029439491 0.62685970560509 78.960 > 33 40 Se 0.87314029439491 0.87314029439491 0.62685970560509 78.960 > 33 41 Se 0.37314029439491 0.12685970560509 0.37314029439491 78.960 > 41 42 Se 0.87314029439491 0.12685970560509 0.37314029439491 78.960 > 41 43 Se 0.37314029439491 0.62685970560509 0.37314029439491 78.960 > 41 44 Se 0.87314029439491 0.62685970560509 0.37314029439491 78.960 > 41 45 Se 0.37314029439491 0.12685970560509 0.87314029439491 78.960 > 41 46 Se 0.87314029439491 0.12685970560509 0.87314029439491 78.960 > 41 47 Se 0.37314029439491 0.62685970560509 0.87314029439491 78.960 > 41 48 Se 0.87314029439491 0.62685970560509 0.87314029439491 78.960 > 41 49 Se 0.12685970560509 0.37314029439491 0.37314029439491 78.960 > 49 50 Se 0.62685970560509 0.37314029439491 0.37314029439491 78.960 > 49 51 Se 0.12685970560509 0.87314029439491 0.37314029439491 78.960 > 49 52 Se 0.62685970560509 0.87314029439491 0.37314029439491 78.960 > 49 53 Se 0.12685970560509 0.37314029439491 0.87314029439491 78.960 > 49 54 Se 0.62685970560509 0.37314029439491 0.87314029439491 78.960 > 49 55 Se 0.12685970560509 0.87314029439491 0.87314029439491 78.960 > 49 56 Se 0.62685970560509 0.87314029439491 0.87314029439491 78.960 > 49 57 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 57 58 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 57 59 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 57 60 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 57 61 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 57 62 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 57 63 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 57 64 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 -------------------------- Born effective charges -------------------------- 1 Cu 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 2 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 3 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 4 Se -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 5 Se -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 6 Se -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 7 Se -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 8 Nb 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 57, 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: -0.00000051 (xzy) -0.00000051 (xzy) -0.00000051 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.578830910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.578830910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578830910000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Se 0.25371941121018 0.25371941121018 0.25371941121018 78.960 5 Se 0.74628058878982 0.74628058878982 0.25371941121018 78.960 6 Se 0.74628058878982 0.25371941121018 0.74628058878982 78.960 7 Se 0.25371941121018 0.74628058878982 0.74628058878982 78.960 8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.157661820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.157661820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157661820000000 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Se 0.12685970560509 0.12685970560509 0.12685970560509 78.960 > 25 26 Se 0.62685970560509 0.12685970560509 0.12685970560509 78.960 > 25 27 Se 0.12685970560509 0.62685970560509 0.12685970560509 78.960 > 25 28 Se 0.62685970560509 0.62685970560509 0.12685970560509 78.960 > 25 29 Se 0.12685970560509 0.12685970560509 0.62685970560509 78.960 > 25 30 Se 0.62685970560509 0.12685970560509 0.62685970560509 78.960 > 25 31 Se 0.12685970560509 0.62685970560509 0.62685970560509 78.960 > 25 32 Se 0.62685970560509 0.62685970560509 0.62685970560509 78.960 > 25 33 Se 0.37314029439491 0.37314029439491 0.12685970560509 78.960 > 33 34 Se 0.87314029439491 0.37314029439491 0.12685970560509 78.960 > 33 35 Se 0.37314029439491 0.87314029439491 0.12685970560509 78.960 > 33 36 Se 0.87314029439491 0.87314029439491 0.12685970560509 78.960 > 33 37 Se 0.37314029439491 0.37314029439491 0.62685970560509 78.960 > 33 38 Se 0.87314029439491 0.37314029439491 0.62685970560509 78.960 > 33 39 Se 0.37314029439491 0.87314029439491 0.62685970560509 78.960 > 33 40 Se 0.87314029439491 0.87314029439491 0.62685970560509 78.960 > 33 41 Se 0.37314029439491 0.12685970560509 0.37314029439491 78.960 > 41 42 Se 0.87314029439491 0.12685970560509 0.37314029439491 78.960 > 41 43 Se 0.37314029439491 0.62685970560509 0.37314029439491 78.960 > 41 44 Se 0.87314029439491 0.62685970560509 0.37314029439491 78.960 > 41 45 Se 0.37314029439491 0.12685970560509 0.87314029439491 78.960 > 41 46 Se 0.87314029439491 0.12685970560509 0.87314029439491 78.960 > 41 47 Se 0.37314029439491 0.62685970560509 0.87314029439491 78.960 > 41 48 Se 0.87314029439491 0.62685970560509 0.87314029439491 78.960 > 41 49 Se 0.12685970560509 0.37314029439491 0.37314029439491 78.960 > 49 50 Se 0.62685970560509 0.37314029439491 0.37314029439491 78.960 > 49 51 Se 0.12685970560509 0.87314029439491 0.37314029439491 78.960 > 49 52 Se 0.62685970560509 0.87314029439491 0.37314029439491 78.960 > 49 53 Se 0.12685970560509 0.37314029439491 0.87314029439491 78.960 > 49 54 Se 0.62685970560509 0.37314029439491 0.87314029439491 78.960 > 49 55 Se 0.12685970560509 0.87314029439491 0.87314029439491 78.960 > 49 56 Se 0.62685970560509 0.87314029439491 0.87314029439491 78.960 > 49 57 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 57 58 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 57 59 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 57 60 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 57 61 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 57 62 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 57 63 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 57 64 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 0.0000000 0.0000000 0.0000000 8.0491350 -------------------------- Born effective charges -------------------------- 1 Cu 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 2 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 3 Cu 0.3166365 0.0000000 0.0000000 0.0000000 0.1595885 0.0000000 0.0000000 0.0000000 0.3166365 4 Se -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 -0.4980553 -0.4980553 -0.4980553 -0.5355401 5 Se -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 6 Se -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 0.4980553 -0.4980553 0.4980553 -0.5355401 7 Se -0.5355401 0.4980553 0.4980553 0.4980553 -0.5355401 -0.4980553 0.4980553 -0.4980553 -0.5355401 8 Nb 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 0.0000000 0.0000000 0.0000000 1.3492991 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000051 (xzy) -0.00000051 (xzy) -0.00000051 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.74, Number of G-points: 305, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 35 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 2.259 ( 0.000 -0.000 0.000) 0.000 2.259 ( 0.000 -0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 -0.000 0.000) 0.000 4.494 ( 0.000 -0.000 0.000) 0.000 4.494 ( 0.000 -0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 -0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.441 ( -0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 -0.000 0.000) 0.000 9.533 ( 0.000 0.000 0.000) 0.000 9.533 ( -0.000 -0.000 0.000) 0.000 9.533 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 17.380 0.000 0.000) 17.380 0.354 ( 17.380 0.000 0.000) 17.380 0.766 ( 37.215 0.000 0.000) 37.215 2.239 ( -1.987 0.000 0.000) 1.987 2.239 ( -1.987 0.000 0.000) 1.987 2.282 ( 2.260 0.000 0.000) 2.260 4.114 ( 0.492 0.000 0.000) 0.492 4.114 ( 0.492 0.000 0.000) 0.492 4.145 ( 2.532 0.000 0.000) 2.532 4.456 ( -4.742 0.000 0.000) 4.742 4.489 ( -0.583 0.000 0.000) 0.583 4.489 ( -0.583 0.000 0.000) 0.583 5.106 ( -2.025 0.000 0.000) 2.025 5.167 ( 3.683 0.000 0.000) 3.683 5.448 ( 0.679 0.000 0.000) 0.679 5.448 ( 0.679 0.000 0.000) 0.679 5.457 ( 1.504 0.000 0.000) 1.504 5.976 ( -0.639 0.000 0.000) 0.639 5.976 ( -0.639 0.000 0.000) 0.639 5.986 ( -0.776 0.000 0.000) 0.776 7.166 ( 1.224 0.000 0.000) 1.224 9.532 ( -0.031 0.000 0.000) 0.031 9.532 ( -0.031 0.000 0.000) 0.031 9.605 ( -1.523 0.000 0.000) 1.523 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 15.515 0.000 0.000) 15.515 0.684 ( 15.515 0.000 0.000) 15.515 1.459 ( 31.778 0.000 0.000) 31.778 2.181 ( -3.784 0.000 0.000) 3.784 2.181 ( -3.784 0.000 0.000) 3.784 2.341 ( 3.450 0.000 0.000) 3.450 4.131 ( 1.258 0.000 0.000) 1.258 4.131 ( 1.258 0.000 0.000) 1.258 4.210 ( 3.415 0.000 0.000) 3.415 4.332 ( -7.095 0.000 0.000) 7.095 4.469 ( -1.434 0.000 0.000) 1.434 4.469 ( -1.434 0.000 0.000) 1.434 5.056 ( -2.689 0.000 0.000) 2.689 5.259 ( 5.253 0.000 0.000) 5.253 5.468 ( 1.330 0.000 0.000) 1.330 5.468 ( 1.330 0.000 0.000) 1.330 5.493 ( 1.849 0.000 0.000) 1.849 5.958 ( -1.174 0.000 0.000) 1.174 5.958 ( -1.174 0.000 0.000) 1.174 5.963 ( -1.429 0.000 0.000) 1.429 7.201 ( 2.145 0.000 0.000) 2.145 9.532 ( -0.039 0.000 0.000) 0.039 9.532 ( -0.039 0.000 0.000) 0.039 9.563 ( -2.521 0.000 0.000) 2.521 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 11.838 0.000 0.000) 11.838 0.960 ( 11.838 0.000 0.000) 11.838 2.008 ( 22.731 0.000 0.000) 22.731 2.095 ( -4.555 0.000 0.000) 4.555 2.095 ( -4.555 0.000 0.000) 4.555 2.409 ( 3.029 0.000 0.000) 3.029 4.163 ( -7.468 0.000 0.000) 7.468 4.164 ( 1.927 0.000 0.000) 1.927 4.164 ( 1.927 0.000 0.000) 1.927 4.296 ( 2.983 0.000 0.000) 2.983 4.432 ( -2.113 0.000 0.000) 2.113 4.432 ( -2.113 0.000 0.000) 2.113 5.006 ( -2.152 0.000 0.000) 2.152 5.362 ( 4.678 0.000 0.000) 4.678 5.498 ( 1.528 0.000 0.000) 1.528 5.498 ( 1.528 0.000 0.000) 1.528 5.526 ( 1.366 0.000 0.000) 1.366 5.932 ( -1.635 0.000 0.000) 1.635 5.932 ( -1.303 0.000 0.000) 1.303 5.932 ( -1.303 0.000 0.000) 1.303 7.246 ( 2.204 0.000 0.000) 2.204 9.512 ( -2.435 0.000 0.000) 2.435 9.531 ( -0.025 0.000 0.000) 0.025 9.531 ( -0.025 0.000 0.000) 0.025 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 4.862 0.000 0.000) 4.862 1.133 ( 4.862 0.000 0.000) 4.862 2.019 ( -2.403 0.000 0.000) 2.403 2.019 ( -2.403 0.000 0.000) 2.403 2.331 ( 8.780 0.000 0.000) 8.780 2.452 ( 1.197 0.000 0.000) 1.197 4.040 ( -3.757 0.000 0.000) 3.757 4.199 ( 1.241 0.000 0.000) 1.241 4.199 ( 1.241 0.000 0.000) 1.241 4.342 ( 1.291 0.000 0.000) 1.291 4.394 ( -1.321 0.000 0.000) 1.321 4.394 ( -1.321 0.000 0.000) 1.321 4.976 ( -0.817 0.000 0.000) 0.817 5.431 ( 1.963 0.000 0.000) 1.963 5.522 ( 0.726 0.000 0.000) 0.726 5.522 ( 0.726 0.000 0.000) 0.726 5.545 ( 0.494 0.000 0.000) 0.494 5.905 ( -0.813 0.000 0.000) 0.813 5.912 ( -0.616 0.000 0.000) 0.616 5.912 ( -0.616 0.000 0.000) 0.616 7.279 ( 0.965 0.000 0.000) 0.965 9.475 ( -1.028 0.000 0.000) 1.028 9.531 ( -0.007 0.000 0.000) 0.007 9.531 ( -0.007 0.000 0.000) 0.007 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 12.679 12.679 0.000) 17.931 0.672 ( 16.091 16.091 0.000) 22.756 0.966 ( 22.667 22.667 0.000) 32.056 2.218 ( -2.070 -2.070 0.000) 2.928 2.240 ( -0.835 -0.835 0.000) 1.181 2.285 ( 1.104 1.104 0.000) 1.562 4.124 ( 0.890 0.890 0.000) 1.258 4.141 ( 1.484 1.484 0.000) 2.098 4.146 ( 1.128 1.128 0.000) 1.595 4.384 ( -5.184 -5.184 0.000) 7.331 4.486 ( -0.282 -0.282 0.000) 0.399 4.505 ( -0.193 -0.193 0.000) 0.272 5.119 ( -0.123 -0.123 0.000) 0.174 5.171 ( 1.925 1.925 0.000) 2.723 5.454 ( 0.669 0.669 0.000) 0.947 5.460 ( 0.939 0.939 0.000) 1.328 5.467 ( 1.147 1.147 0.000) 1.622 5.962 ( -1.487 -1.487 0.000) 2.103 5.971 ( -0.626 -0.626 0.000) 0.886 5.987 ( 0.238 0.238 0.000) 0.337 7.178 ( 1.208 1.208 0.000) 1.709 9.528 ( -0.244 -0.244 0.000) 0.346 9.533 ( 0.054 0.054 0.000) 0.076 9.594 ( -1.186 -1.186 0.000) 1.677 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 13.860 9.071 0.000) 16.564 0.924 ( 11.593 18.491 0.000) 21.824 1.514 ( 27.468 6.361 0.000) 28.195 2.161 ( -3.256 -1.982 0.000) 3.811 2.194 ( -3.351 1.192 0.000) 3.557 2.331 ( 3.065 -0.821 0.000) 3.173 4.148 ( 1.386 1.548 0.000) 2.078 4.154 ( 1.056 1.991 0.000) 2.253 4.200 ( 1.943 -1.072 0.000) 2.219 4.264 ( -5.640 -5.220 0.000) 7.685 4.474 ( -1.052 0.320 0.000) 1.100 4.485 ( -1.584 0.644 0.000) 1.709 5.088 ( -2.249 2.897 0.000) 3.668 5.251 ( 5.108 -0.641 0.000) 5.148 5.474 ( 1.277 0.605 0.000) 1.414 5.482 ( 1.309 1.263 0.000) 1.819 5.499 ( 1.782 0.659 0.000) 1.900 5.926 ( -2.066 -2.048 0.000) 2.909 5.953 ( -1.152 -0.514 0.000) 1.261 5.987 ( -0.331 1.108 0.000) 1.156 7.212 ( 2.103 1.149 0.000) 2.396 9.524 ( -0.207 -0.532 0.000) 0.571 9.534 ( 0.001 0.185 0.000) 0.185 9.561 ( -1.926 -0.378 0.000) 1.962 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 11.015 7.239 0.000) 13.181 1.148 ( 10.522 15.592 0.000) 18.811 1.914 ( 6.750 -5.225 0.000) 8.536 2.116 ( -4.175 2.104 0.000) 4.675 2.165 ( 8.767 3.345 0.000) 9.383 2.393 ( 2.859 -1.348 0.000) 3.161 4.092 ( -7.289 -6.070 0.000) 9.485 4.184 ( 1.678 1.552 0.000) 2.286 4.189 ( 2.160 2.316 0.000) 3.167 4.278 ( 2.457 -1.080 0.000) 2.683 4.440 ( -2.267 0.302 0.000) 2.287 4.453 ( -1.391 1.528 0.000) 2.066 5.044 ( -1.967 3.637 0.000) 4.134 5.353 ( 4.747 -0.842 0.000) 4.821 5.502 ( 1.409 0.424 0.000) 1.472 5.511 ( 1.507 1.256 0.000) 1.961 5.531 ( 1.360 0.585 0.000) 1.480 5.883 ( -2.098 -2.601 0.000) 3.342 5.928 ( -1.288 -0.463 0.000) 1.369 5.976 ( -0.662 2.050 0.000) 2.154 7.256 ( 2.143 1.041 0.000) 2.382 9.506 ( -1.766 -0.368 0.000) 1.804 9.530 ( -0.186 -0.216 0.000) 0.285 9.540 ( -0.084 0.754 0.000) 0.759 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 4.519 6.147 0.000) 7.629 1.315 ( 5.216 15.983 0.000) 16.813 1.893 ( -2.728 -10.168 0.000) 10.527 2.046 ( -2.215 2.764 0.000) 3.543 2.381 ( 6.450 1.422 0.000) 6.605 2.441 ( 2.212 0.455 0.000) 2.258 3.973 ( -3.639 -6.075 0.000) 7.082 4.220 ( 1.419 1.798 0.000) 2.290 4.227 ( 1.286 2.541 0.000) 2.848 4.306 ( 0.383 -1.829 0.000) 1.869 4.398 ( -1.511 0.026 0.000) 1.511 4.434 ( -0.442 2.419 0.000) 2.459 5.015 ( -0.778 3.866 0.000) 3.943 5.424 ( 2.045 -0.705 0.000) 2.163 5.524 ( 0.638 0.201 0.000) 0.669 5.535 ( 0.713 1.242 0.000) 1.433 5.550 ( 0.512 0.602 0.000) 0.791 5.849 ( -1.016 -3.010 0.000) 3.177 5.907 ( -0.613 -0.444 0.000) 0.757 5.965 ( -0.355 2.691 0.000) 2.714 7.289 ( 0.934 0.941 0.000) 1.325 9.476 ( -0.880 0.133 0.000) 0.890 9.528 ( -0.005 -0.240 0.000) 0.240 9.540 ( 0.028 0.907 0.000) 0.908 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 11.781 11.781 0.000) 16.660 1.230 ( 10.745 10.745 0.000) 15.195 1.747 ( 15.841 15.841 0.000) 22.403 2.106 ( -2.850 -2.850 0.000) 4.030 2.209 ( -0.318 -0.318 0.000) 0.450 2.325 ( 0.771 0.771 0.000) 1.090 4.102 ( -7.574 -7.574 0.000) 10.711 4.187 ( 1.724 1.724 0.000) 2.438 4.196 ( 1.872 1.872 0.000) 2.647 4.232 ( 1.925 1.925 0.000) 2.722 4.469 ( -1.140 -1.140 0.000) 1.613 4.486 ( -0.277 -0.277 0.000) 0.392 5.143 ( 1.511 1.511 0.000) 2.137 5.256 ( 2.075 2.075 0.000) 2.934 5.491 ( 1.070 1.070 0.000) 1.513 5.511 ( 1.541 1.541 0.000) 2.180 5.520 ( 1.451 1.451 0.000) 2.052 5.880 ( -2.515 -2.515 0.000) 3.557 5.937 ( -1.049 -1.049 0.000) 1.483 6.004 ( 0.651 0.651 0.000) 0.920 7.244 ( 1.969 1.969 0.000) 2.785 9.516 ( -0.300 -0.300 0.000) 0.425 9.532 ( -0.668 -0.668 0.000) 0.945 9.553 ( -0.048 -0.048 0.000) 0.068 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 9.438 10.486 0.000) 14.108 1.400 ( 7.930 5.399 0.000) 9.594 1.908 ( -3.518 7.102 0.000) 7.926 2.167 ( 1.961 1.479 0.000) 2.456 2.195 ( 7.320 1.046 0.000) 7.395 2.371 ( 3.991 -0.485 0.000) 4.020 3.944 ( -7.672 -8.341 0.000) 11.333 4.214 ( 1.513 1.042 0.000) 1.837 4.246 ( 2.554 3.078 0.000) 4.000 4.279 ( 2.118 1.464 0.000) 2.575 4.432 ( -2.264 -1.035 0.000) 2.489 4.478 ( -0.473 0.780 0.000) 0.912 5.140 ( -1.100 5.522 0.000) 5.631 5.332 ( 4.504 -1.132 0.000) 4.644 5.514 ( 1.085 0.706 0.000) 1.294 5.542 ( 1.549 1.754 0.000) 2.340 5.550 ( 1.338 1.266 0.000) 1.842 5.828 ( -2.506 -2.858 0.000) 3.801 5.914 ( -1.230 -0.947 0.000) 1.552 6.013 ( 0.202 1.603 0.000) 1.615 7.285 ( 1.971 1.764 0.000) 2.645 9.502 ( -1.198 0.007 0.000) 1.198 9.521 ( -0.107 -0.669 0.000) 0.677 9.558 ( 0.356 0.980 0.000) 1.043 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 3.172 7.407 0.000) 8.057 1.573 ( 8.970 -1.320 0.000) 9.067 1.774 ( -8.051 8.789 0.000) 11.919 2.131 ( -1.401 6.090 0.000) 6.249 2.330 ( 2.320 -4.662 0.000) 5.208 2.491 ( 5.477 2.555 0.000) 6.044 3.823 ( -3.643 -8.555 0.000) 9.299 4.247 ( 1.527 0.280 0.000) 1.552 4.278 ( 0.242 2.475 0.000) 2.487 4.314 ( 1.627 2.729 0.000) 3.177 4.387 ( -1.931 -0.948 0.000) 2.151 4.471 ( -0.124 1.285 0.000) 1.291 5.120 ( -0.617 6.260 0.000) 6.291 5.404 ( 2.172 -1.302 0.000) 2.532 5.530 ( 0.462 0.395 0.000) 0.608 5.567 ( 0.722 1.800 0.000) 1.939 5.569 ( 0.531 1.287 0.000) 1.392 5.788 ( -1.245 -3.157 0.000) 3.394 5.894 ( -0.602 -0.903 0.000) 1.085 6.014 ( 0.011 2.239 0.000) 2.239 7.315 ( 0.849 1.590 0.000) 1.803 9.482 ( -0.604 0.435 0.000) 0.744 9.521 ( 0.045 -0.492 0.000) 0.494 9.563 ( 0.155 1.304 0.000) 1.313 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -3.487 -3.487 0.000) 4.931 1.434 ( 9.726 9.726 0.000) 13.755 2.075 ( 0.734 0.734 0.000) 1.038 2.151 ( 3.051 3.051 0.000) 4.315 2.279 ( 4.915 4.915 0.000) 6.951 2.390 ( 3.866 3.866 0.000) 5.468 3.776 ( -8.071 -8.071 0.000) 11.414 4.232 ( 1.084 1.084 0.000) 1.533 4.301 ( 2.071 2.071 0.000) 2.929 4.319 ( 2.001 2.001 0.000) 2.830 4.407 ( -1.310 -1.310 0.000) 1.852 4.486 ( 0.242 0.242 0.000) 0.342 5.235 ( 2.863 2.863 0.000) 4.050 5.324 ( 1.300 1.300 0.000) 1.838 5.528 ( 0.689 0.689 0.000) 0.975 5.577 ( 1.609 1.609 0.000) 2.276 5.578 ( 1.385 1.385 0.000) 1.958 5.771 ( -2.825 -2.825 0.000) 3.996 5.892 ( -1.159 -1.159 0.000) 1.639 6.039 ( 0.992 0.992 0.000) 1.402 7.322 ( 1.739 1.739 0.000) 2.459 9.504 ( -0.364 -0.364 0.000) 0.515 9.506 ( -0.178 -0.178 0.000) 0.252 9.577 ( 0.817 0.817 0.000) 1.156 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -1.971 -9.308 0.000) 9.515 1.598 ( 5.396 8.010 0.000) 9.658 2.005 ( -3.438 8.080 0.000) 8.781 2.220 ( 1.789 -5.733 0.000) 6.005 2.315 ( 0.089 11.657 0.000) 11.658 2.524 ( 5.549 0.892 0.000) 5.620 3.648 ( -3.886 -8.551 0.000) 9.393 4.255 ( 0.891 0.829 0.000) 1.217 4.319 ( 0.102 0.595 0.000) 0.604 4.351 ( 0.982 0.974 0.000) 1.383 4.386 ( -0.712 0.885 0.000) 1.136 4.492 ( 0.291 1.128 0.000) 1.165 5.248 ( -0.245 6.184 0.000) 6.189 5.376 ( 2.195 -1.376 0.000) 2.590 5.538 ( 0.287 0.409 0.000) 0.500 5.599 ( 0.611 1.558 0.000) 1.674 5.602 ( 0.705 1.561 0.000) 1.712 5.724 ( -1.473 -3.162 0.000) 3.489 5.873 ( -0.591 -1.135 0.000) 1.280 6.052 ( 0.330 1.485 0.000) 1.521 7.348 ( 0.741 1.561 0.000) 1.728 9.492 ( -0.366 0.558 0.000) 0.667 9.510 ( 0.149 -0.556 0.000) 0.576 9.588 ( 0.315 1.091 0.000) 1.135 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -4.490 -4.490 0.000) 6.350 1.749 ( 5.386 5.386 0.000) 7.617 2.089 ( 0.074 0.074 0.000) 0.104 2.118 ( -2.285 -2.285 0.000) 3.232 2.514 ( 4.531 4.531 0.000) 6.408 2.540 ( 2.185 2.185 0.000) 3.090 3.510 ( -4.343 -4.343 0.000) 6.142 4.276 ( 0.890 0.890 0.000) 1.258 4.308 ( -0.605 -0.605 0.000) 0.855 4.376 ( 0.772 0.772 0.000) 1.092 4.388 ( -0.324 -0.324 0.000) 0.458 4.517 ( 0.916 0.916 0.000) 1.295 5.342 ( 1.948 1.948 0.000) 2.754 5.359 ( 0.431 0.431 0.000) 0.609 5.544 ( 0.170 0.170 0.000) 0.241 5.623 ( 0.770 0.770 0.000) 1.090 5.625 ( 0.693 0.693 0.000) 0.980 5.670 ( -1.838 -1.838 0.000) 2.600 5.854 ( -0.602 -0.602 0.000) 0.852 6.072 ( 0.519 0.519 0.000) 0.734 7.371 ( 0.662 0.662 0.000) 0.936 9.501 ( 0.051 0.051 0.000) 0.072 9.502 ( -0.045 -0.045 0.000) 0.063 9.604 ( 0.419 0.419 0.000) 0.592 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 11.658 11.658 11.658) 20.192 0.749 ( 11.658 11.658 11.658) 20.192 1.140 ( 17.636 17.636 17.636) 30.547 2.189 ( -2.378 -2.378 -2.378) 4.119 2.267 ( 0.196 0.196 0.196) 0.339 2.267 ( 0.196 0.196 0.196) 0.339 4.145 ( 1.037 1.037 1.037) 1.796 4.145 ( 1.037 1.037 1.037) 1.796 4.157 ( 1.208 1.208 1.208) 2.092 4.379 ( -3.520 -3.520 -3.520) 6.097 4.379 ( -3.520 -3.520 -3.520) 6.097 4.565 ( 1.953 1.953 1.953) 3.383 5.154 ( 0.882 0.882 0.882) 1.527 5.154 ( 0.882 0.882 0.882) 1.527 5.463 ( 0.729 0.729 0.729) 1.262 5.473 ( 0.957 0.957 0.957) 1.657 5.473 ( 0.957 0.957 0.957) 1.657 5.941 ( -1.667 -1.667 -1.667) 2.888 5.981 ( -0.031 -0.031 -0.031) 0.053 5.981 ( -0.031 -0.031 -0.031) 0.053 7.191 ( 1.198 1.198 1.198) 2.075 9.529 ( -0.056 -0.056 -0.056) 0.097 9.529 ( -0.056 -0.056 -0.056) 0.097 9.585 ( -0.992 -0.992 -0.992) 1.718 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 10.303 10.104 10.104) 17.616 1.026 ( 12.419 10.658 10.658) 19.529 1.586 ( 23.306 7.680 7.680) 25.712 2.125 ( -4.099 -2.738 -2.738) 5.639 2.223 ( -2.078 1.738 1.738) 3.218 2.318 ( 2.902 -1.070 -1.070) 3.273 4.159 ( 0.995 0.913 0.913) 1.630 4.168 ( -0.460 -0.307 -0.307) 0.633 4.185 ( -0.133 -0.082 -0.082) 0.177 4.260 ( -2.576 -0.897 -0.897) 2.872 4.363 ( -1.095 -4.497 -4.497) 6.454 4.580 ( -0.254 3.777 3.777) 5.347 5.114 ( -2.218 2.512 2.512) 4.188 5.242 ( 5.171 -0.668 -0.668) 5.257 5.483 ( 1.275 0.734 0.734) 1.645 5.491 ( 1.211 1.045 1.045) 1.911 5.505 ( 1.736 0.622 0.622) 1.946 5.901 ( -2.258 -1.920 -1.920) 3.532 5.964 ( -1.100 0.307 0.307) 1.183 5.987 ( 0.034 0.273 0.273) 0.388 7.224 ( 2.066 1.150 1.150) 2.629 9.524 ( -0.351 -0.064 -0.064) 0.362 9.533 ( 0.233 0.066 0.066) 0.251 9.557 ( -1.564 -0.417 -0.417) 1.672 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 9.581 7.471 7.471) 14.263 1.259 ( 10.770 10.471 10.471) 18.310 1.914 ( 5.784 -0.151 -0.151) 5.788 2.031 ( -5.031 -3.085 -3.085) 6.659 2.258 ( 8.418 4.596 4.596) 10.635 2.374 ( 2.505 -1.593 -1.593) 3.369 4.047 ( -7.548 -4.443 -4.443) 9.821 4.184 ( 1.430 -0.103 -0.103) 1.438 4.216 ( 2.255 2.215 2.215) 3.860 4.289 ( 2.372 0.467 0.467) 2.462 4.337 ( -1.445 -3.309 -3.309) 4.898 4.562 ( -1.396 4.720 4.720) 6.820 5.072 ( -1.894 2.814 2.814) 4.408 5.346 ( 4.830 -0.699 -0.699) 4.930 5.511 ( 1.418 0.656 0.656) 1.694 5.518 ( 1.351 0.912 0.912) 1.868 5.537 ( 1.357 0.567 0.567) 1.576 5.854 ( -2.294 -2.210 -2.210) 3.877 5.940 ( -1.213 0.387 0.387) 1.330 5.983 ( -0.352 0.912 0.912) 1.337 7.267 ( 2.086 1.052 1.052) 2.562 9.505 ( -1.532 -0.022 -0.022) 1.532 9.538 ( -0.238 0.173 0.173) 0.341 9.538 ( 0.163 0.303 0.303) 0.459 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 4.455 6.508 6.508) 10.225 1.432 ( 5.521 11.284 11.284) 16.886 1.902 ( -2.588 -3.176 -3.176) 5.184 1.945 ( -2.831 -3.578 -3.578) 5.798 2.411 ( 0.987 -1.958 -1.958) 2.939 2.452 ( 6.686 4.222 4.222) 8.964 3.926 ( -3.659 -4.589 -4.589) 7.450 4.209 ( 0.886 -1.740 -1.740) 2.615 4.258 ( 1.541 2.570 2.570) 3.948 4.312 ( -0.865 -1.515 -1.515) 2.310 4.319 ( 0.577 0.249 0.249) 0.676 4.536 ( -0.836 5.022 5.022) 7.152 5.044 ( -0.757 2.941 2.941) 4.227 5.419 ( 2.123 -0.557 -0.557) 2.264 5.533 ( 0.633 0.547 0.547) 0.999 5.539 ( 0.613 0.778 0.778) 1.259 5.556 ( 0.537 0.594 0.594) 0.997 5.818 ( -1.130 -2.469 -2.469) 3.670 5.921 ( -0.570 0.457 0.457) 0.862 5.977 ( -0.227 1.348 1.348) 1.920 7.299 ( 0.904 0.959 0.959) 1.629 9.479 ( -0.765 0.320 0.320) 0.889 9.536 ( -0.001 0.254 0.254) 0.360 9.541 ( 0.087 0.485 0.485) 0.691 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 9.561 9.561 10.115) 16.887 1.255 ( 9.986 9.986 2.415) 14.328 1.823 ( 14.386 14.386 7.626) 21.728 2.058 ( -3.801 -3.801 -3.917) 6.651 2.242 ( 0.145 0.145 2.375) 2.384 2.311 ( 1.059 1.059 -1.269) 1.962 4.080 ( -7.192 -7.192 -1.840) 10.336 4.168 ( -0.310 -0.310 -2.788) 2.822 4.220 ( 2.168 2.168 1.953) 3.636 4.255 ( 1.674 1.674 2.058) 3.137 4.326 ( -0.030 -0.030 -5.460) 5.460 4.627 ( 0.971 0.971 6.453) 6.597 5.163 ( 1.039 1.039 1.999) 2.481 5.247 ( 2.276 2.276 -0.859) 3.332 5.501 ( 1.094 1.094 0.917) 1.798 5.518 ( 1.402 1.402 0.723) 2.111 5.525 ( 1.415 1.415 0.503) 2.063 5.856 ( -2.497 -2.497 -1.925) 4.022 5.956 ( -0.887 -0.887 1.430) 1.903 5.999 ( 0.670 0.670 -0.522) 1.082 7.256 ( 1.947 1.947 1.127) 2.975 9.522 ( -0.169 -0.169 0.584) 0.631 9.533 ( -0.422 -0.422 0.113) 0.607 9.549 ( 0.016 0.016 -0.377) 0.378 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 7.972 9.114 6.493) 13.740 1.429 ( 8.294 3.238 2.688) 9.300 1.936 ( -4.805 2.911 1.344) 5.777 2.046 ( 1.219 4.854 -4.101) 6.470 2.300 ( 5.628 -0.617 4.016) 6.941 2.366 ( 5.972 1.764 0.139) 6.228 3.923 ( -7.809 -7.675 -2.059) 11.141 4.156 ( -0.677 -2.363 -6.504) 6.953 4.268 ( 2.552 2.772 2.099) 4.313 4.299 ( 2.051 1.706 1.976) 3.320 4.338 ( 1.008 1.853 -1.786) 2.764 4.626 ( -0.818 1.701 7.920) 8.142 5.152 ( -1.255 4.898 1.282) 5.217 5.328 ( 4.640 -1.005 -0.440) 4.768 5.524 ( 1.103 0.724 0.997) 1.654 5.546 ( 1.383 1.656 0.404) 2.195 5.554 ( 1.341 1.199 0.472) 1.860 5.805 ( -2.559 -2.711 -1.989) 4.226 5.935 ( -1.114 -0.731 1.675) 2.140 6.009 ( 0.318 1.418 -0.313) 1.486 7.296 ( 1.928 1.758 1.056) 2.815 9.507 ( -1.122 0.284 0.525) 1.271 9.529 ( 0.118 -0.601 0.783) 0.994 9.556 ( 0.452 1.054 -0.158) 1.158 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 3.219 5.320 5.592) 8.363 1.588 ( 6.685 -2.089 0.899) 7.062 1.819 ( -5.548 4.772 3.335) 8.042 2.020 ( -1.686 7.344 -6.475) 9.935 2.352 ( 0.934 -2.893 0.156) 3.044 2.530 ( 5.902 2.992 3.475) 7.474 3.800 ( -3.704 -7.780 -2.336) 8.928 4.145 ( -0.316 -3.551 -8.438) 9.160 4.311 ( 1.314 2.516 2.721) 3.932 4.329 ( 1.035 2.096 1.569) 2.815 4.354 ( 0.276 3.093 0.500) 3.146 4.607 ( -0.704 2.009 8.348) 8.615 5.131 ( -0.631 5.540 1.169) 5.697 5.402 ( 2.245 -1.162 -0.274) 2.542 5.541 ( 0.460 0.410 1.029) 1.200 5.567 ( 0.600 1.689 0.142) 1.798 5.574 ( 0.581 1.243 0.490) 1.457 5.763 ( -1.310 -2.943 -2.120) 3.857 5.917 ( -0.537 -0.669 1.836) 2.027 6.013 ( 0.064 1.960 -0.112) 1.964 7.325 ( 0.824 1.596 0.980) 2.047 9.489 ( -0.531 0.671 0.733) 1.127 9.532 ( 0.095 -0.396 0.990) 1.070 9.563 ( 0.193 1.363 -0.015) 1.377 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -3.487 -3.487 1.329) 5.107 1.494 ( 8.919 8.919 4.418) 13.366 1.967 ( -0.364 -0.364 -8.630) 8.645 2.142 ( 0.799 0.799 0.741) 1.351 2.340 ( 5.151 5.151 4.109) 8.364 2.424 ( 5.311 5.311 2.751) 8.000 3.761 ( -7.980 -7.980 -1.399) 11.371 4.112 ( -1.856 -1.856 -9.972) 10.311 4.320 ( 2.320 2.320 2.123) 3.908 4.342 ( 2.081 2.081 2.234) 3.695 4.386 ( 2.545 2.545 0.748) 3.676 4.635 ( -0.444 -0.444 9.614) 9.634 5.240 ( 2.627 2.627 0.435) 3.740 5.322 ( 1.425 1.425 -0.254) 2.031 5.539 ( 0.708 0.708 1.059) 1.457 5.579 ( 1.522 1.522 0.236) 2.165 5.581 ( 1.316 1.316 0.315) 1.887 5.749 ( -2.796 -2.796 -1.903) 4.388 5.916 ( -1.029 -1.029 2.087) 2.544 6.034 ( 1.002 1.002 -0.459) 1.490 7.332 ( 1.711 1.711 1.016) 2.624 9.513 ( -0.185 -0.185 0.868) 0.907 9.517 ( -0.067 -0.067 1.068) 1.072 9.576 ( 0.893 0.893 -0.007) 1.263 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.941 -9.813 1.441) 10.106 1.651 ( 5.541 8.211 3.167) 10.400 1.928 ( -2.631 3.687 -7.894) 9.101 2.130 ( -0.594 -0.965 -2.700) 2.928 2.388 ( 0.677 8.925 3.824) 9.734 2.570 ( 5.493 1.218 3.664) 6.715 3.634 ( -3.892 -8.341 -1.379) 9.307 4.086 ( -0.689 -2.346 -11.257) 11.519 4.358 ( 1.350 2.133 2.581) 3.611 4.370 ( 0.603 2.094 2.291) 3.162 4.425 ( 1.108 3.243 1.985) 3.961 4.622 ( -0.578 -0.231 10.014) 10.034 5.250 ( -0.268 5.973 0.180) 5.982 5.376 ( 2.259 -1.298 -0.064) 2.606 5.550 ( 0.289 0.437 1.088) 1.207 5.600 ( 0.583 1.530 0.146) 1.644 5.603 ( 0.652 1.412 0.161) 1.563 5.702 ( -1.513 -3.086 -1.953) 3.953 5.899 ( -0.519 -0.999 2.308) 2.568 6.047 ( 0.348 1.448 -0.411) 1.544 7.358 ( 0.723 1.543 0.962) 1.957 9.504 ( -0.306 0.732 1.129) 1.380 9.523 ( 0.204 -0.451 1.209) 1.306 9.589 ( 0.346 1.155 0.102) 1.211 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -4.521 -4.521 1.207) 6.506 1.813 ( 6.896 6.896 2.686) 10.115 1.967 ( 0.021 0.021 -10.699) 10.699 2.048 ( -4.310 -4.310 -2.532) 6.601 2.566 ( 4.309 4.309 3.947) 7.260 2.590 ( 2.192 2.192 3.842) 4.937 3.497 ( -4.324 -4.324 -1.188) 6.230 4.054 ( -0.839 -0.839 -12.368) 12.424 4.395 ( 1.351 1.351 2.791) 3.383 4.402 ( 0.814 0.814 2.511) 2.763 4.467 ( 0.902 0.902 3.519) 3.744 4.613 ( -0.366 -0.366 9.897) 9.911 5.343 ( 1.974 1.974 0.023) 2.792 5.360 ( 0.468 0.468 0.036) 0.663 5.556 ( 0.180 0.180 1.130) 1.158 5.622 ( 0.606 0.606 -0.136) 0.868 5.625 ( 0.665 0.665 0.014) 0.941 5.649 ( -1.796 -1.796 -1.840) 3.137 5.883 ( -0.522 -0.522 2.557) 2.662 6.068 ( 0.522 0.522 -0.431) 0.855 7.381 ( 0.648 0.648 0.923) 1.301 9.515 ( 0.118 0.118 1.351) 1.361 9.516 ( -0.002 -0.002 1.374) 1.374 9.606 ( 0.446 0.446 0.195) 0.660 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 6.718 6.718 6.718) 11.636 1.323 ( 6.718 6.718 6.718) 11.636 1.968 ( -5.024 -5.024 -5.024) 8.701 2.033 ( 11.784 11.784 11.784) 20.411 2.287 ( 0.874 0.874 0.874) 1.515 2.287 ( 0.874 0.874 0.874) 1.515 4.039 ( -5.519 -5.519 -5.519) 9.560 4.039 ( -5.519 -5.519 -5.519) 9.560 4.267 ( 2.568 2.568 2.568) 4.448 4.303 ( 2.225 2.225 2.225) 3.854 4.303 ( 2.225 2.225 2.225) 3.854 4.725 ( 3.216 3.216 3.216) 5.570 5.224 ( 1.311 1.311 1.311) 2.270 5.224 ( 1.311 1.311 1.311) 2.270 5.523 ( 1.194 1.194 1.194) 2.068 5.540 ( 1.196 1.196 1.196) 2.071 5.540 ( 1.196 1.196 1.196) 2.071 5.811 ( -2.535 -2.535 -2.535) 4.391 5.984 ( 0.178 0.178 0.178) 0.308 5.984 ( 0.178 0.178 0.178) 0.308 7.287 ( 1.865 1.865 1.865) 3.230 9.537 ( 0.409 0.409 0.409) 0.708 9.537 ( 0.409 0.409 0.409) 0.708 9.538 ( -0.294 -0.294 -0.294) 0.509 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.342 5.158 5.158) 9.041 1.474 ( 6.126 0.638 0.638) 6.192 1.861 ( -5.529 -5.334 -5.334) 9.352 2.142 ( -1.070 9.811 9.811) 13.916 2.319 ( 1.276 -0.100 -0.100) 1.284 2.407 ( 11.477 2.844 2.844) 12.161 3.859 ( -8.516 -4.737 -4.737) 10.835 4.000 ( -1.689 -7.503 -7.503) 10.744 4.321 ( 2.758 2.958 2.958) 5.011 4.352 ( 2.500 2.641 2.641) 4.495 4.353 ( 2.260 2.741 2.741) 4.488 4.757 ( 0.299 4.902 4.902) 6.938 5.194 ( -1.441 2.989 2.989) 4.466 5.315 ( 4.701 -0.778 -0.778) 4.828 5.547 ( 1.163 1.120 1.120) 1.965 5.561 ( 1.028 1.162 1.162) 1.938 5.569 ( 1.337 0.969 0.969) 1.914 5.758 ( -2.674 -2.606 -2.606) 4.554 5.964 ( -1.002 0.837 0.837) 1.551 6.005 ( 0.784 0.210 0.210) 0.838 7.325 ( 1.800 1.716 1.716) 3.022 9.522 ( -0.797 0.853 0.853) 1.447 9.546 ( 0.432 0.392 0.392) 0.702 9.555 ( 0.803 0.536 0.536) 1.104 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 3.796 3.090 3.090) 5.788 1.564 ( 2.555 -3.913 -3.913) 6.095 1.760 ( -3.826 -5.046 -5.046) 8.097 2.103 ( -1.579 11.331 11.331) 16.101 2.337 ( 0.454 -0.563 -0.563) 0.917 2.598 ( 5.723 2.834 2.834) 6.986 3.727 ( -3.923 -5.126 -5.126) 8.243 3.976 ( -0.651 -7.706 -7.706) 10.917 4.366 ( 1.369 2.616 2.616) 3.945 4.387 ( 0.930 3.225 3.225) 4.655 4.389 ( 1.032 3.227 3.227) 4.679 4.752 ( -0.419 5.649 5.649) 7.999 5.172 ( -0.634 3.129 3.129) 4.470 5.391 ( 2.365 -0.836 -0.836) 2.644 5.564 ( 0.476 1.010 1.010) 1.506 5.577 ( 0.437 1.031 1.031) 1.522 5.589 ( 0.582 0.969 0.969) 1.489 5.714 ( -1.446 -2.764 -2.764) 4.168 5.948 ( -0.461 0.931 0.931) 1.396 6.015 ( 0.249 0.609 0.609) 0.896 7.352 ( 0.758 1.582 1.582) 2.362 9.509 ( -0.351 1.214 1.214) 1.753 9.553 ( 0.190 0.629 0.629) 0.909 9.567 ( 0.319 0.779 0.779) 1.147 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -3.423 -3.423 1.874) 5.191 1.530 ( 4.844 4.844 -1.657) 7.048 1.779 ( -3.173 -3.173 -9.593) 10.590 2.241 ( -0.466 -0.466 9.298) 9.321 2.408 ( 5.597 5.597 2.526) 8.308 2.477 ( 6.879 6.879 2.357) 10.010 3.725 ( -7.813 -7.813 -2.033) 11.235 3.897 ( -3.081 -3.081 -11.052) 11.880 4.380 ( 2.747 2.747 3.648) 5.329 4.401 ( 2.339 2.339 3.441) 4.773 4.420 ( 3.206 3.206 2.313) 5.089 4.816 ( 1.248 1.248 8.045) 8.236 5.254 ( 1.681 1.681 1.157) 2.644 5.312 ( 1.687 1.687 -0.750) 2.502 5.566 ( 0.818 0.818 1.553) 1.937 5.588 ( 1.264 1.264 0.680) 1.912 5.591 ( 1.164 1.164 0.678) 1.780 5.703 ( -2.820 -2.820 -2.600) 4.760 5.963 ( -0.628 -0.628 2.362) 2.524 6.021 ( 1.039 1.039 -0.789) 1.668 7.359 ( 1.620 1.620 1.612) 2.801 9.536 ( 0.267 0.267 1.333) 1.386 9.545 ( 0.213 0.213 1.640) 1.667 9.576 ( 1.079 1.079 -0.012) 1.527 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -1.909 -10.370 2.002) 10.732 1.619 ( 3.686 3.914 -7.019) 8.842 1.721 ( -2.665 -0.337 -10.909) 11.235 2.223 ( -0.678 -0.529 10.924) 10.958 2.447 ( 0.496 11.491 2.113) 11.694 2.638 ( 5.420 1.278 2.749) 6.210 3.596 ( -4.028 -7.504 -2.341) 8.832 3.859 ( -0.912 -3.994 -11.176) 11.903 4.421 ( 1.153 2.765 3.593) 4.678 4.436 ( 1.027 2.218 3.980) 4.670 4.469 ( 1.403 3.647 2.408) 4.590 4.823 ( -0.130 1.659 9.543) 9.687 5.256 ( -0.370 4.935 0.419) 4.966 5.370 ( 2.373 -1.105 -0.550) 2.674 5.578 ( 0.313 0.536 1.659) 1.771 5.605 ( 0.452 1.454 0.365) 1.566 5.610 ( 0.566 1.004 0.603) 1.301 5.655 ( -1.603 -3.015 -2.707) 4.357 5.951 ( -0.378 -0.431 2.601) 2.663 6.037 ( 0.425 1.249 -0.618) 1.457 7.383 ( 0.671 1.477 1.508) 2.215 9.534 ( -0.145 1.144 1.757) 2.102 9.554 ( 0.323 -0.135 1.811) 1.845 9.592 ( 0.432 1.292 0.167) 1.372 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -4.598 -4.598 1.837) 6.757 1.683 ( 2.355 2.355 -12.143) 12.592 1.714 ( -0.668 -0.668 -13.769) 13.802 2.197 ( -1.031 -1.031 13.674) 13.752 2.636 ( 4.232 4.232 2.734) 6.579 2.659 ( 2.203 2.203 2.747) 4.154 3.466 ( -4.287 -4.287 -1.799) 6.323 3.809 ( -1.184 -1.184 -12.074) 12.190 4.465 ( 1.294 1.294 4.020) 4.417 4.469 ( 0.926 0.926 3.927) 4.139 4.521 ( 1.436 1.436 2.523) 3.238 4.834 ( -0.004 -0.004 11.363) 11.363 5.340 ( 1.975 1.975 -0.397) 2.821 5.357 ( 0.547 0.547 -0.411) 0.876 5.586 ( 0.214 0.214 1.756) 1.782 5.595 ( -1.932 -1.932 -2.759) 3.883 5.628 ( 0.592 0.592 0.289) 0.886 5.629 ( 0.407 0.407 0.158) 0.597 5.942 ( -0.330 -0.330 3.078) 3.113 6.056 ( 0.532 0.532 -0.725) 1.045 7.405 ( 0.608 0.608 1.425) 1.664 9.550 ( 0.283 0.283 2.072) 2.110 9.552 ( 0.106 0.106 2.104) 2.110 9.611 ( 0.516 0.516 0.288) 0.784 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -1.955 -1.955 -1.955) 3.386 1.457 ( -1.955 -1.955 -1.955) 3.386 1.610 ( -6.534 -6.534 -6.534) 11.318 2.442 ( 4.246 4.246 4.246) 7.355 2.442 ( 4.246 4.246 4.246) 7.355 2.534 ( 5.255 5.255 5.255) 9.102 3.687 ( -5.700 -5.700 -5.700) 9.872 3.687 ( -5.700 -5.700 -5.700) 9.872 4.453 ( 3.273 3.273 3.273) 5.669 4.469 ( 2.830 2.830 2.830) 4.902 4.469 ( 2.830 2.830 2.830) 4.902 4.939 ( 3.983 3.983 3.983) 6.899 5.293 ( 0.916 0.916 0.916) 1.587 5.293 ( 0.916 0.916 0.916) 1.587 5.595 ( 1.109 1.109 1.109) 1.921 5.606 ( 0.933 0.933 0.933) 1.615 5.606 ( 0.933 0.933 0.933) 1.615 5.647 ( -2.962 -2.962 -2.962) 5.131 6.005 ( 0.465 0.465 0.465) 0.806 6.005 ( 0.465 0.465 0.465) 0.806 7.391 ( 1.479 1.479 1.479) 2.562 9.561 ( 0.929 0.929 0.929) 1.609 9.577 ( 0.835 0.835 0.835) 1.446 9.577 ( 0.835 0.835 0.835) 1.446 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -2.022 -4.156 -4.156) 6.216 1.436 ( -1.691 -5.021 -5.021) 7.299 1.546 ( -0.637 -6.927 -6.927) 9.816 2.455 ( 0.262 5.924 5.924) 8.381 2.495 ( 0.546 7.591 7.591) 10.750 2.677 ( 5.248 1.265 1.265) 5.544 3.536 ( -4.559 -4.254 -4.254) 7.548 3.662 ( -0.674 -7.618 -7.618) 10.795 4.493 ( 0.938 3.430 3.430) 4.940 4.515 ( 1.285 2.913 2.913) 4.315 4.516 ( 1.538 2.832 2.832) 4.290 4.981 ( 0.715 5.801 5.801) 8.235 5.276 ( -0.524 1.994 1.994) 2.868 5.355 ( 2.391 -0.923 -0.923) 2.724 5.593 ( -1.914 -3.150 -3.150) 4.848 5.609 ( 0.365 1.126 1.126) 1.634 5.618 ( 0.310 0.779 0.779) 1.145 5.625 ( 0.585 0.747 0.747) 1.207 5.992 ( -0.361 1.164 1.164) 1.685 6.029 ( 0.635 0.121 0.121) 0.658 7.413 ( 0.602 1.363 1.363) 2.020 9.569 ( 0.061 1.568 1.568) 2.218 9.586 ( 0.389 0.976 0.976) 1.435 9.598 ( 0.572 0.734 0.734) 1.185 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -4.678 -4.678 1.601) 6.806 1.435 ( -0.312 -0.312 -11.533) 11.542 1.450 ( -1.766 -1.766 -11.950) 12.208 2.479 ( 0.248 0.248 13.486) 13.491 2.674 ( 4.259 4.259 1.219) 6.145 2.698 ( 2.157 2.157 1.273) 3.305 3.431 ( -4.256 -4.256 -1.567) 6.220 3.580 ( -1.452 -1.452 -10.635) 10.832 4.545 ( 1.249 1.249 3.686) 4.087 4.547 ( 1.060 1.060 3.581) 3.882 4.569 ( 1.484 1.484 2.098) 2.968 5.047 ( 1.258 1.258 9.667) 9.829 5.328 ( 1.614 1.614 -0.613) 2.364 5.343 ( 0.612 0.612 -0.856) 1.217 5.530 ( -2.529 -2.529 -3.799) 5.218 5.621 ( 0.260 0.260 1.595) 1.637 5.636 ( 0.510 0.510 0.498) 0.876 5.637 ( 0.447 0.447 0.496) 0.804 5.997 ( -0.136 -0.136 2.333) 2.341 6.041 ( 0.551 0.551 -0.721) 1.061 7.433 ( 0.549 0.549 1.264) 1.483 9.591 ( 0.468 0.468 1.822) 1.938 9.593 ( 0.227 0.227 1.850) 1.878 9.616 ( 0.596 0.596 0.243) 0.877 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -2.775 -2.775 -2.775) 4.807 1.264 ( -2.775 -2.775 -2.775) 4.807 1.276 ( -3.616 -3.616 -3.616) 6.262 2.689 ( 2.964 2.964 2.964) 5.134 2.689 ( 2.964 2.964 2.964) 5.134 2.717 ( 1.308 1.308 1.308) 2.265 3.409 ( -3.033 -3.033 -3.033) 5.253 3.409 ( -3.033 -3.033 -3.033) 5.253 4.599 ( 1.305 1.305 1.305) 2.260 4.599 ( 1.254 1.254 1.254) 2.172 4.599 ( 1.254 1.254 1.254) 2.172 5.198 ( 4.505 4.505 4.505) 7.804 5.328 ( 0.268 0.268 0.268) 0.464 5.328 ( 0.268 0.268 0.268) 0.464 5.449 ( -3.755 -3.755 -3.755) 6.504 5.644 ( 0.450 0.450 0.450) 0.780 5.645 ( 0.349 0.349 0.349) 0.604 5.645 ( 0.349 0.349 0.349) 0.604 6.030 ( 0.274 0.274 0.274) 0.474 6.030 ( 0.274 0.274 0.274) 0.474 7.452 ( 0.502 0.502 0.502) 0.870 9.617 ( 0.649 0.649 0.649) 1.123 9.620 ( 0.447 0.447 0.447) 0.774 9.620 ( 0.447 0.447 0.447) 0.774 =================== 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 3/17496 10.0 986.550 986.550 986.550 0.000 0.000 0.000 3/17496 20.0 325.708 325.708 325.708 0.000 0.000 0.000 3/17496 30.0 174.974 174.974 174.974 0.000 0.000 0.000 3/17496 40.0 105.651 105.651 105.651 0.000 0.000 0.000 3/17496 50.0 69.092 69.092 69.092 0.000 0.000 0.000 3/17496 60.0 49.094 49.094 49.094 0.000 0.000 0.000 3/17496 70.0 37.372 37.372 37.372 0.000 0.000 0.000 3/17496 80.0 29.962 29.962 29.962 0.000 0.000 0.000 3/17496 90.0 24.956 24.956 24.956 0.000 0.000 0.000 3/17496 100.0 21.384 21.384 21.384 0.000 0.000 0.000 3/17496 110.0 18.721 18.721 18.721 0.000 0.000 0.000 3/17496 120.0 16.663 16.663 16.663 0.000 0.000 0.000 3/17496 130.0 15.028 15.028 15.028 0.000 0.000 0.000 3/17496 140.0 13.697 13.697 13.697 0.000 0.000 0.000 3/17496 150.0 12.592 12.592 12.592 0.000 0.000 0.000 3/17496 160.0 11.659 11.659 11.659 0.000 0.000 0.000 3/17496 170.0 10.861 10.861 10.861 0.000 0.000 0.000 3/17496 180.0 10.170 10.170 10.170 0.000 0.000 0.000 3/17496 190.0 9.566 9.566 9.566 0.000 0.000 0.000 3/17496 200.0 9.032 9.032 9.032 0.000 0.000 0.000 3/17496 210.0 8.557 8.557 8.557 0.000 0.000 0.000 3/17496 220.0 8.132 8.132 8.132 0.000 0.000 0.000 3/17496 230.0 7.748 7.748 7.748 0.000 0.000 0.000 3/17496 240.0 7.400 7.400 7.400 0.000 0.000 0.000 3/17496 250.0 7.084 7.084 7.084 0.000 0.000 0.000 3/17496 260.0 6.794 6.794 6.794 0.000 0.000 0.000 3/17496 270.0 6.528 6.528 6.528 0.000 0.000 0.000 3/17496 280.0 6.282 6.282 6.282 0.000 0.000 0.000 3/17496 290.0 6.055 6.055 6.055 0.000 0.000 0.000 3/17496 300.0 5.844 5.844 5.844 0.000 0.000 0.000 3/17496 310.0 5.648 5.648 5.648 0.000 0.000 0.000 3/17496 320.0 5.465 5.465 5.465 0.000 0.000 0.000 3/17496 330.0 5.293 5.293 5.293 0.000 0.000 0.000 3/17496 340.0 5.133 5.133 5.133 0.000 0.000 0.000 3/17496 350.0 4.982 4.982 4.982 0.000 0.000 0.000 3/17496 360.0 4.839 4.839 4.839 0.000 0.000 0.000 3/17496 370.0 4.705 4.705 4.705 0.000 0.000 0.000 3/17496 380.0 4.579 4.579 4.579 0.000 0.000 0.000 3/17496 390.0 4.459 4.459 4.459 0.000 0.000 0.000 3/17496 400.0 4.345 4.345 4.345 0.000 0.000 0.000 3/17496 410.0 4.237 4.237 4.237 0.000 0.000 0.000 3/17496 420.0 4.134 4.134 4.134 0.000 0.000 0.000 3/17496 430.0 4.036 4.036 4.036 0.000 0.000 0.000 3/17496 440.0 3.943 3.943 3.943 0.000 0.000 0.000 3/17496 450.0 3.855 3.855 3.855 0.000 0.000 0.000 3/17496 460.0 3.770 3.770 3.770 0.000 0.000 0.000 3/17496 470.0 3.688 3.688 3.688 0.000 0.000 0.000 3/17496 480.0 3.611 3.611 3.611 0.000 0.000 0.000 3/17496 490.0 3.536 3.536 3.536 0.000 0.000 0.000 3/17496 500.0 3.465 3.465 3.465 0.000 0.000 0.000 3/17496 510.0 3.396 3.396 3.396 0.000 0.000 0.000 3/17496 520.0 3.330 3.330 3.330 0.000 0.000 0.000 3/17496 530.0 3.267 3.267 3.267 0.000 0.000 0.000 3/17496 540.0 3.206 3.206 3.206 0.000 0.000 0.000 3/17496 550.0 3.148 3.148 3.148 0.000 0.000 0.000 3/17496 560.0 3.091 3.091 3.091 0.000 0.000 0.000 3/17496 570.0 3.036 3.036 3.036 0.000 0.000 0.000 3/17496 580.0 2.984 2.984 2.984 0.000 0.000 0.000 3/17496 590.0 2.933 2.933 2.933 0.000 0.000 0.000 3/17496 600.0 2.884 2.884 2.884 0.000 0.000 0.000 3/17496 610.0 2.836 2.836 2.836 0.000 0.000 0.000 3/17496 620.0 2.791 2.791 2.791 0.000 0.000 0.000 3/17496 630.0 2.746 2.746 2.746 0.000 0.000 0.000 3/17496 640.0 2.703 2.703 2.703 0.000 0.000 0.000 3/17496 650.0 2.661 2.661 2.661 0.000 0.000 0.000 3/17496 660.0 2.621 2.621 2.621 0.000 0.000 0.000 3/17496 670.0 2.582 2.582 2.582 0.000 0.000 0.000 3/17496 680.0 2.544 2.544 2.544 0.000 0.000 0.000 3/17496 690.0 2.507 2.507 2.507 0.000 0.000 0.000 3/17496 700.0 2.471 2.471 2.471 0.000 0.000 0.000 3/17496 710.0 2.436 2.436 2.436 0.000 0.000 0.000 3/17496 720.0 2.402 2.402 2.402 0.000 0.000 0.000 3/17496 730.0 2.369 2.369 2.369 0.000 0.000 0.000 3/17496 740.0 2.337 2.337 2.337 0.000 0.000 0.000 3/17496 750.0 2.306 2.306 2.306 0.000 0.000 0.000 3/17496 760.0 2.276 2.276 2.276 0.000 0.000 0.000 3/17496 770.0 2.246 2.246 2.246 0.000 0.000 0.000 3/17496 780.0 2.217 2.217 2.217 0.000 0.000 0.000 3/17496 790.0 2.189 2.189 2.189 0.000 0.000 0.000 3/17496 800.0 2.162 2.162 2.162 0.000 0.000 0.000 3/17496 810.0 2.135 2.135 2.135 0.000 0.000 0.000 3/17496 820.0 2.109 2.109 2.109 0.000 0.000 0.000 3/17496 830.0 2.084 2.084 2.084 0.000 0.000 0.000 3/17496 840.0 2.059 2.059 2.059 0.000 0.000 0.000 3/17496 850.0 2.035 2.035 2.035 0.000 0.000 0.000 3/17496 860.0 2.011 2.011 2.011 0.000 0.000 0.000 3/17496 870.0 1.988 1.988 1.988 0.000 0.000 0.000 3/17496 880.0 1.966 1.966 1.966 0.000 0.000 0.000 3/17496 890.0 1.943 1.943 1.943 0.000 0.000 0.000 3/17496 900.0 1.922 1.922 1.922 0.000 0.000 0.000 3/17496 910.0 1.901 1.901 1.901 0.000 0.000 0.000 3/17496 920.0 1.880 1.880 1.880 0.000 0.000 0.000 3/17496 930.0 1.860 1.860 1.860 0.000 0.000 0.000 3/17496 940.0 1.840 1.840 1.840 0.000 0.000 0.000 3/17496 950.0 1.821 1.821 1.821 0.000 0.000 0.000 3/17496 960.0 1.802 1.802 1.802 0.000 0.000 0.000 3/17496 970.0 1.783 1.783 1.783 0.000 0.000 0.000 3/17496 980.0 1.765 1.765 1.765 0.000 0.000 0.000 3/17496 990.0 1.747 1.747 1.747 0.000 0.000 0.000 3/17496 1000.0 1.730 1.730 1.730 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|