----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:54:48]------------------------- 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 5.847633870000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.847633870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847633870000000 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 *2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 *5 Te 0.73820980713327 0.73820980713327 0.26179019286673 127.600 6 Te 0.73820980713327 0.26179019286673 0.73820980713327 127.600 7 Te 0.26179019286673 0.73820980713327 0.73820980713327 127.600 8 Te 0.26179019286673 0.26179019286673 0.26179019286673 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.847633870000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.847633870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847633870000000 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 *2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 2 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 4 *5 Te 0.73820980713327 0.73820980713327 0.26179019286673 127.600 > 5 6 Te 0.73820980713327 0.26179019286673 0.73820980713327 127.600 > 6 7 Te 0.26179019286673 0.73820980713327 0.73820980713327 127.600 > 7 8 Te 0.26179019286673 0.26179019286673 0.26179019286673 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.695267740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.695267740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.695267740000000 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 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 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 4 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 4 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 4 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 4 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 4 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 4 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 4 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 4 *33 Te 0.36910490356664 0.36910490356664 0.13089509643336 127.600 > 5 34 Te 0.86910490356663 0.36910490356664 0.13089509643336 127.600 > 5 35 Te 0.36910490356664 0.86910490356663 0.13089509643336 127.600 > 5 36 Te 0.86910490356663 0.86910490356663 0.13089509643336 127.600 > 5 37 Te 0.36910490356664 0.36910490356664 0.63089509643337 127.600 > 5 38 Te 0.86910490356663 0.36910490356664 0.63089509643337 127.600 > 5 39 Te 0.36910490356664 0.86910490356663 0.63089509643337 127.600 > 5 40 Te 0.86910490356663 0.86910490356663 0.63089509643337 127.600 > 5 41 Te 0.36910490356664 0.13089509643336 0.36910490356664 127.600 > 6 42 Te 0.86910490356663 0.13089509643336 0.36910490356664 127.600 > 6 43 Te 0.36910490356664 0.63089509643337 0.36910490356664 127.600 > 6 44 Te 0.86910490356663 0.63089509643337 0.36910490356664 127.600 > 6 45 Te 0.36910490356664 0.13089509643336 0.86910490356663 127.600 > 6 46 Te 0.86910490356663 0.13089509643336 0.86910490356663 127.600 > 6 47 Te 0.36910490356664 0.63089509643337 0.86910490356663 127.600 > 6 48 Te 0.86910490356663 0.63089509643337 0.86910490356663 127.600 > 6 49 Te 0.13089509643336 0.36910490356664 0.36910490356664 127.600 > 7 50 Te 0.63089509643337 0.36910490356664 0.36910490356664 127.600 > 7 51 Te 0.13089509643336 0.86910490356663 0.36910490356664 127.600 > 7 52 Te 0.63089509643337 0.86910490356663 0.36910490356664 127.600 > 7 53 Te 0.13089509643336 0.36910490356664 0.86910490356663 127.600 > 7 54 Te 0.63089509643337 0.36910490356664 0.86910490356663 127.600 > 7 55 Te 0.13089509643336 0.86910490356663 0.86910490356663 127.600 > 7 56 Te 0.63089509643337 0.86910490356663 0.86910490356663 127.600 > 7 57 Te 0.13089509643336 0.13089509643336 0.13089509643336 127.600 > 8 58 Te 0.63089509643337 0.13089509643336 0.13089509643336 127.600 > 8 59 Te 0.13089509643336 0.63089509643337 0.13089509643336 127.600 > 8 60 Te 0.63089509643337 0.63089509643337 0.13089509643336 127.600 > 8 61 Te 0.13089509643336 0.13089509643336 0.63089509643337 127.600 > 8 62 Te 0.63089509643337 0.13089509643336 0.63089509643337 127.600 > 8 63 Te 0.13089509643336 0.63089509643337 0.63089509643337 127.600 > 8 64 Te 0.63089509643337 0.63089509643337 0.63089509643337 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 -------------------------- Born effective charges -------------------------- 1 Nb 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 2 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 3 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 4 Cu 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 5 Te -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 6 Te -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 7 Te -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 8 Te -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 ---------------------------------------------------------------------------- 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: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.035 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 04:54:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:54:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.847633870000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.847633870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847633870000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Te 0.73820980713327 0.73820980713327 0.26179019286673 127.600 6 Te 0.73820980713327 0.26179019286673 0.73820980713327 127.600 7 Te 0.26179019286673 0.73820980713327 0.73820980713327 127.600 8 Te 0.26179019286673 0.26179019286673 0.26179019286673 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.695267740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.695267740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.695267740000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 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 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Te 0.36910490356664 0.36910490356664 0.13089509643336 127.600 > 33 34 Te 0.86910490356663 0.36910490356664 0.13089509643336 127.600 > 33 35 Te 0.36910490356664 0.86910490356663 0.13089509643336 127.600 > 33 36 Te 0.86910490356663 0.86910490356663 0.13089509643336 127.600 > 33 37 Te 0.36910490356664 0.36910490356664 0.63089509643337 127.600 > 33 38 Te 0.86910490356663 0.36910490356664 0.63089509643337 127.600 > 33 39 Te 0.36910490356664 0.86910490356663 0.63089509643337 127.600 > 33 40 Te 0.86910490356663 0.86910490356663 0.63089509643337 127.600 > 33 41 Te 0.36910490356664 0.13089509643336 0.36910490356664 127.600 > 41 42 Te 0.86910490356663 0.13089509643336 0.36910490356664 127.600 > 41 43 Te 0.36910490356664 0.63089509643337 0.36910490356664 127.600 > 41 44 Te 0.86910490356663 0.63089509643337 0.36910490356664 127.600 > 41 45 Te 0.36910490356664 0.13089509643336 0.86910490356663 127.600 > 41 46 Te 0.86910490356663 0.13089509643336 0.86910490356663 127.600 > 41 47 Te 0.36910490356664 0.63089509643337 0.86910490356663 127.600 > 41 48 Te 0.86910490356663 0.63089509643337 0.86910490356663 127.600 > 41 49 Te 0.13089509643336 0.36910490356664 0.36910490356664 127.600 > 49 50 Te 0.63089509643337 0.36910490356664 0.36910490356664 127.600 > 49 51 Te 0.13089509643336 0.86910490356663 0.36910490356664 127.600 > 49 52 Te 0.63089509643337 0.86910490356663 0.36910490356664 127.600 > 49 53 Te 0.13089509643336 0.36910490356664 0.86910490356663 127.600 > 49 54 Te 0.63089509643337 0.36910490356664 0.86910490356663 127.600 > 49 55 Te 0.13089509643336 0.86910490356663 0.86910490356663 127.600 > 49 56 Te 0.63089509643337 0.86910490356663 0.86910490356663 127.600 > 49 57 Te 0.13089509643336 0.13089509643336 0.13089509643336 127.600 > 57 58 Te 0.63089509643337 0.13089509643336 0.13089509643336 127.600 > 57 59 Te 0.13089509643336 0.63089509643337 0.13089509643336 127.600 > 57 60 Te 0.63089509643337 0.63089509643337 0.13089509643336 127.600 > 57 61 Te 0.13089509643336 0.13089509643336 0.63089509643337 127.600 > 57 62 Te 0.63089509643337 0.13089509643336 0.63089509643337 127.600 > 57 63 Te 0.13089509643336 0.63089509643337 0.63089509643337 127.600 > 57 64 Te 0.63089509643337 0.63089509643337 0.63089509643337 127.600 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 -------------------------- Born effective charges -------------------------- 1 Nb 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 2 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 3 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 4 Cu 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 5 Te -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 6 Te -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 7 Te -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 8 Te -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000025 (xzy) -0.00000025 (xzy) -0.00000025 (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 2026-01-09 04:54:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:54:53]------------------------- 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 5.847633870000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.847633870000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847633870000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Te 0.73820980713327 0.73820980713327 0.26179019286673 127.600 6 Te 0.73820980713327 0.26179019286673 0.73820980713327 127.600 7 Te 0.26179019286673 0.73820980713327 0.73820980713327 127.600 8 Te 0.26179019286673 0.26179019286673 0.26179019286673 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.695267740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.695267740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.695267740000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 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 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Te 0.36910490356664 0.36910490356664 0.13089509643336 127.600 > 33 34 Te 0.86910490356663 0.36910490356664 0.13089509643336 127.600 > 33 35 Te 0.36910490356664 0.86910490356663 0.13089509643336 127.600 > 33 36 Te 0.86910490356663 0.86910490356663 0.13089509643336 127.600 > 33 37 Te 0.36910490356664 0.36910490356664 0.63089509643337 127.600 > 33 38 Te 0.86910490356663 0.36910490356664 0.63089509643337 127.600 > 33 39 Te 0.36910490356664 0.86910490356663 0.63089509643337 127.600 > 33 40 Te 0.86910490356663 0.86910490356663 0.63089509643337 127.600 > 33 41 Te 0.36910490356664 0.13089509643336 0.36910490356664 127.600 > 41 42 Te 0.86910490356663 0.13089509643336 0.36910490356664 127.600 > 41 43 Te 0.36910490356664 0.63089509643337 0.36910490356664 127.600 > 41 44 Te 0.86910490356663 0.63089509643337 0.36910490356664 127.600 > 41 45 Te 0.36910490356664 0.13089509643336 0.86910490356663 127.600 > 41 46 Te 0.86910490356663 0.13089509643336 0.86910490356663 127.600 > 41 47 Te 0.36910490356664 0.63089509643337 0.86910490356663 127.600 > 41 48 Te 0.86910490356663 0.63089509643337 0.86910490356663 127.600 > 41 49 Te 0.13089509643336 0.36910490356664 0.36910490356664 127.600 > 49 50 Te 0.63089509643337 0.36910490356664 0.36910490356664 127.600 > 49 51 Te 0.13089509643336 0.86910490356663 0.36910490356664 127.600 > 49 52 Te 0.63089509643337 0.86910490356663 0.36910490356664 127.600 > 49 53 Te 0.13089509643336 0.36910490356664 0.86910490356663 127.600 > 49 54 Te 0.63089509643337 0.36910490356664 0.86910490356663 127.600 > 49 55 Te 0.13089509643336 0.86910490356663 0.86910490356663 127.600 > 49 56 Te 0.63089509643337 0.86910490356663 0.86910490356663 127.600 > 49 57 Te 0.13089509643336 0.13089509643336 0.13089509643336 127.600 > 57 58 Te 0.63089509643337 0.13089509643336 0.13089509643336 127.600 > 57 59 Te 0.13089509643336 0.63089509643337 0.13089509643336 127.600 > 57 60 Te 0.63089509643337 0.63089509643337 0.13089509643336 127.600 > 57 61 Te 0.13089509643336 0.13089509643336 0.63089509643337 127.600 > 57 62 Te 0.63089509643337 0.13089509643336 0.63089509643337 127.600 > 57 63 Te 0.13089509643336 0.63089509643337 0.63089509643337 127.600 > 57 64 Te 0.63089509643337 0.63089509643337 0.63089509643337 127.600 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 0.0000000 0.0000000 0.0000000 11.3245778 -------------------------- Born effective charges -------------------------- 1 Nb 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 0.0000000 0.0000000 0.0000000 0.7950303 2 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 3 Cu 0.1283580 0.0000000 0.0000000 0.0000000 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 4 Cu 0.3792102 0.0000000 0.0000000 0.0000000 0.1283580 0.0000000 0.0000000 0.0000000 0.1283580 5 Te -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 6 Te -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 0.6163460 -0.6163460 0.6163460 -0.3577391 7 Te -0.3577391 0.6163460 0.6163460 0.6163460 -0.3577391 -0.6163460 0.6163460 -0.6163460 -0.3577391 8 Te -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 -0.6163460 -0.6163460 -0.6163460 -0.3577391 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000025 (xzy) -0.00000025 (xzy) -0.00000025 (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: 0.71, Number of G-points: 305, Lambda: 0.25 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: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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 1.888 ( 0.000 -0.000 0.000) 0.000 1.888 ( 0.000 -0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.038 ( -0.000 -0.000 0.000) 0.000 3.038 ( 0.000 -0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 -0.000 0.000) 0.000 4.455 ( 0.000 -0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.201 ( -0.000 -0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 7.880 ( -0.000 -0.000 0.000) 0.000 7.880 ( -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: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 17.370 0.000 0.000) 17.370 0.338 ( 17.370 0.000 0.000) 17.370 0.609 ( 31.226 0.000 0.000) 31.226 1.883 ( -0.551 0.000 0.000) 0.551 1.883 ( -0.551 0.000 0.000) 0.551 1.920 ( 3.192 0.000 0.000) 3.192 3.034 ( -0.366 0.000 0.000) 0.366 3.034 ( -0.366 0.000 0.000) 0.366 3.095 ( 1.252 0.000 0.000) 1.252 3.886 ( -8.154 0.000 0.000) 8.154 3.959 ( -1.842 0.000 0.000) 1.842 4.450 ( -0.548 0.000 0.000) 0.548 4.450 ( -0.548 0.000 0.000) 0.548 4.538 ( 6.984 0.000 0.000) 6.984 5.171 ( -2.703 0.000 0.000) 2.703 5.199 ( 0.381 0.000 0.000) 0.381 5.199 ( 0.381 0.000 0.000) 0.381 5.201 ( 0.571 0.000 0.000) 0.571 5.403 ( -0.767 0.000 0.000) 0.767 5.403 ( -0.767 0.000 0.000) 0.767 5.445 ( 3.038 0.000 0.000) 3.038 7.881 ( 0.040 0.000 0.000) 0.040 7.881 ( 0.040 0.000 0.000) 0.040 7.892 ( -1.489 0.000 0.000) 1.489 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 15.435 0.000 0.000) 15.435 0.652 ( 15.435 0.000 0.000) 15.435 1.172 ( 27.634 0.000 0.000) 27.634 1.864 ( -1.560 0.000 0.000) 1.560 1.864 ( -1.560 0.000 0.000) 1.560 2.000 ( 4.951 0.000 0.000) 4.951 3.026 ( -0.438 0.000 0.000) 0.438 3.026 ( -0.438 0.000 0.000) 0.438 3.119 ( 0.874 0.000 0.000) 0.874 3.713 ( -9.256 0.000 0.000) 9.256 3.912 ( -2.948 0.000 0.000) 2.948 4.436 ( -0.881 0.000 0.000) 0.881 4.436 ( -0.881 0.000 0.000) 0.881 4.674 ( 6.454 0.000 0.000) 6.454 5.120 ( -2.237 0.000 0.000) 2.237 5.210 ( 0.796 0.000 0.000) 0.796 5.210 ( 0.796 0.000 0.000) 0.796 5.215 ( 0.844 0.000 0.000) 0.844 5.382 ( -1.398 0.000 0.000) 1.398 5.382 ( -1.398 0.000 0.000) 1.398 5.512 ( 3.765 0.000 0.000) 3.765 7.853 ( -2.447 0.000 0.000) 2.447 7.882 ( 0.074 0.000 0.000) 0.074 7.882 ( 0.074 0.000 0.000) 0.074 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 11.682 0.000 0.000) 11.682 0.913 ( 11.682 0.000 0.000) 11.682 1.641 ( 21.160 0.000 0.000) 21.160 1.824 ( -2.562 0.000 0.000) 2.562 1.824 ( -2.562 0.000 0.000) 2.562 2.093 ( 4.459 0.000 0.000) 4.459 3.019 ( -0.242 0.000 0.000) 0.242 3.019 ( -0.242 0.000 0.000) 0.242 3.108 ( -2.502 0.000 0.000) 2.502 3.563 ( -5.803 0.000 0.000) 5.803 3.855 ( -2.756 0.000 0.000) 2.756 4.419 ( -0.819 0.000 0.000) 0.819 4.419 ( -0.819 0.000 0.000) 0.819 4.763 ( 2.720 0.000 0.000) 2.720 5.097 ( -0.113 0.000 0.000) 0.113 5.229 ( 1.154 0.000 0.000) 1.154 5.229 ( 1.154 0.000 0.000) 1.154 5.230 ( 0.713 0.000 0.000) 0.713 5.352 ( -1.694 0.000 0.000) 1.694 5.352 ( -1.694 0.000 0.000) 1.694 5.581 ( 3.248 0.000 0.000) 3.248 7.806 ( -2.346 0.000 0.000) 2.346 7.883 ( 0.077 0.000 0.000) 0.077 7.883 ( 0.077 0.000 0.000) 0.077 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 4.769 0.000 0.000) 4.769 1.076 ( 4.769 0.000 0.000) 4.769 1.779 ( -1.601 0.000 0.000) 1.601 1.779 ( -1.601 0.000 0.000) 1.601 1.940 ( 8.995 0.000 0.000) 8.995 2.156 ( 1.800 0.000 0.000) 1.800 3.016 ( -0.054 0.000 0.000) 0.054 3.016 ( -0.054 0.000 0.000) 0.054 3.040 ( -3.151 0.000 0.000) 3.151 3.500 ( -1.291 0.000 0.000) 1.291 3.816 ( -1.142 0.000 0.000) 1.142 4.407 ( -0.335 0.000 0.000) 0.335 4.407 ( -0.335 0.000 0.000) 0.335 4.787 ( 0.352 0.000 0.000) 0.352 5.104 ( 0.459 0.000 0.000) 0.459 5.240 ( 0.275 0.000 0.000) 0.275 5.250 ( 0.878 0.000 0.000) 0.878 5.250 ( 0.878 0.000 0.000) 0.878 5.323 ( -1.094 0.000 0.000) 1.094 5.323 ( -1.094 0.000 0.000) 1.094 5.627 ( 1.346 0.000 0.000) 1.346 7.772 ( -0.985 0.000 0.000) 0.985 7.884 ( 0.034 0.000 0.000) 0.034 7.884 ( 0.034 0.000 0.000) 0.034 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 12.668 12.668 0.000) 17.916 0.496 ( 12.656 12.656 0.000) 17.898 0.831 ( 20.353 20.353 0.000) 28.783 1.872 ( -1.070 -1.070 0.000) 1.513 1.889 ( 0.156 0.156 0.000) 0.221 1.941 ( 2.431 2.431 0.000) 3.438 3.028 ( -0.669 -0.669 0.000) 0.947 3.032 ( -0.173 -0.173 0.000) 0.245 3.108 ( 1.319 1.319 0.000) 1.866 3.842 ( -5.709 -5.709 0.000) 8.074 3.904 ( -3.431 -3.431 0.000) 4.852 4.445 ( -0.433 -0.433 0.000) 0.612 4.491 ( 1.392 1.392 0.000) 1.968 4.565 ( 4.598 4.598 0.000) 6.503 5.145 ( -2.312 -2.312 0.000) 3.270 5.202 ( 0.319 0.319 0.000) 0.451 5.203 ( 0.452 0.452 0.000) 0.639 5.206 ( 0.568 0.568 0.000) 0.803 5.396 ( -0.662 -0.662 0.000) 0.937 5.403 ( -0.365 -0.365 0.000) 0.516 5.466 ( 2.311 2.311 0.000) 3.268 7.872 ( -0.416 -0.416 0.000) 0.588 7.881 ( -0.139 -0.139 0.000) 0.196 7.888 ( -0.599 -0.599 0.000) 0.848 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 13.668 8.974 0.000) 16.351 0.752 ( 13.761 9.051 0.000) 16.471 1.260 ( 22.690 9.107 0.000) 24.449 1.845 ( -1.703 -1.979 0.000) 2.611 1.880 ( -1.143 1.474 0.000) 1.865 2.008 ( 4.246 0.853 0.000) 4.330 3.009 ( -1.308 -1.739 0.000) 2.176 3.029 ( -0.113 0.324 0.000) 0.343 3.136 ( 1.190 1.608 0.000) 2.000 3.694 ( -8.393 -2.018 0.000) 8.633 3.850 ( -2.669 -5.378 0.000) 6.004 4.434 ( -0.680 -0.116 0.000) 0.690 4.487 ( -0.991 4.036 0.000) 4.156 4.685 ( 6.269 1.488 0.000) 6.444 5.100 ( -2.032 -1.854 0.000) 2.750 5.211 ( 0.590 0.107 0.000) 0.600 5.216 ( 0.893 0.611 0.000) 1.082 5.221 ( 0.946 0.614 0.000) 1.127 5.378 ( -1.237 -0.394 0.000) 1.298 5.386 ( -1.281 0.263 0.000) 1.308 5.524 ( 3.492 1.331 0.000) 3.737 7.850 ( -2.069 -0.194 0.000) 2.078 7.874 ( -0.032 -0.861 0.000) 0.861 7.888 ( 0.253 0.599 0.000) 0.650 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 10.902 6.906 0.000) 12.905 0.998 ( 11.598 7.903 0.000) 14.034 1.617 ( 11.203 -1.354 0.000) 11.284 1.839 ( 3.719 0.673 0.000) 3.780 1.846 ( -2.072 2.195 0.000) 3.018 2.089 ( 4.000 -0.174 0.000) 4.003 2.976 ( -2.230 -3.874 0.000) 4.470 3.029 ( 0.182 1.027 0.000) 1.043 3.138 ( -1.152 2.520 0.000) 2.771 3.559 ( -5.211 -0.430 0.000) 5.229 3.802 ( -2.283 -4.913 0.000) 5.418 4.422 ( -0.606 0.301 0.000) 0.677 4.466 ( -1.066 4.047 0.000) 4.185 4.773 ( 2.756 1.243 0.000) 3.023 5.080 ( -0.020 -1.674 0.000) 1.674 5.223 ( 0.665 -0.250 0.000) 0.710 5.237 ( 1.235 0.766 0.000) 1.453 5.241 ( 1.093 0.766 0.000) 1.335 5.351 ( -1.517 -0.053 0.000) 1.518 5.358 ( -1.658 0.503 0.000) 1.733 5.590 ( 3.140 0.937 0.000) 3.276 7.807 ( -2.145 0.213 0.000) 2.155 7.875 ( 0.114 -0.807 0.000) 0.815 7.893 ( 0.255 0.999 0.000) 1.031 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 4.548 6.099 0.000) 7.608 1.168 ( 5.317 8.894 0.000) 10.362 1.658 ( -1.448 -9.049 0.000) 9.164 1.804 ( -1.511 2.593 0.000) 3.001 1.998 ( 6.799 2.044 0.000) 7.099 2.148 ( 1.904 0.022 0.000) 1.904 2.929 ( -2.098 -5.878 0.000) 6.242 3.035 ( 0.291 1.820 0.000) 1.843 3.106 ( -1.407 3.622 0.000) 3.886 3.502 ( -1.158 0.240 0.000) 1.183 3.770 ( -0.912 -4.318 0.000) 4.413 4.413 ( -0.238 0.621 0.000) 0.665 4.451 ( -0.452 3.845 0.000) 3.872 4.798 ( 0.359 1.245 0.000) 1.295 5.089 ( 0.506 -1.557 0.000) 1.637 5.233 ( 0.290 -0.497 0.000) 0.575 5.259 ( 0.938 0.869 0.000) 1.279 5.260 ( 0.797 0.841 0.000) 1.159 5.325 ( -0.956 0.264 0.000) 0.992 5.329 ( -1.154 0.539 0.000) 1.274 5.634 ( 1.312 0.785 0.000) 1.529 7.777 ( -0.910 0.468 0.000) 1.023 7.877 ( 0.056 -0.734 0.000) 0.736 7.897 ( 0.105 1.254 0.000) 1.258 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.242 10.242 0.000) 14.484 0.953 ( 11.694 11.694 0.000) 16.537 1.489 ( 13.491 13.491 0.000) 19.079 1.794 ( -2.958 -2.958 0.000) 4.184 1.906 ( 0.833 0.833 0.000) 1.179 2.036 ( 2.215 2.215 0.000) 3.132 2.960 ( -3.359 -3.359 0.000) 4.751 3.038 ( 0.674 0.674 0.000) 0.953 3.171 ( 1.736 1.736 0.000) 2.455 3.632 ( -4.478 -4.478 0.000) 6.333 3.752 ( -4.119 -4.119 0.000) 5.825 4.432 ( -0.142 -0.142 0.000) 0.200 4.537 ( 0.816 0.816 0.000) 1.154 4.745 ( 4.483 4.483 0.000) 6.340 5.061 ( -1.898 -1.898 0.000) 2.684 5.214 ( 0.248 0.248 0.000) 0.350 5.232 ( 1.060 1.060 0.000) 1.499 5.237 ( 1.048 1.048 0.000) 1.482 5.367 ( -0.790 -0.790 0.000) 1.117 5.384 ( -0.623 -0.623 0.000) 0.881 5.563 ( 2.657 2.657 0.000) 3.758 7.846 ( -0.970 -0.970 0.000) 1.372 7.852 ( -0.600 -0.600 0.000) 0.849 7.902 ( 0.843 0.843 0.000) 1.192 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 9.219 6.200 0.000) 11.110 1.170 ( 10.720 9.890 0.000) 14.586 1.634 ( -2.267 3.814 0.000) 4.437 1.824 ( 8.987 -2.105 0.000) 9.230 1.902 ( -1.206 3.426 0.000) 3.632 2.094 ( 3.784 0.606 0.000) 3.832 2.883 ( -4.650 -5.832 0.000) 7.459 3.055 ( 1.147 1.662 0.000) 2.020 3.188 ( -0.170 2.451 0.000) 2.457 3.548 ( -3.536 -0.674 0.000) 3.599 3.698 ( -1.899 -5.419 0.000) 5.742 4.430 ( -0.054 0.541 0.000) 0.543 4.533 ( -0.735 2.361 0.000) 2.472 4.819 ( 2.582 3.591 0.000) 4.423 5.040 ( -0.061 -2.230 0.000) 2.231 5.220 ( 0.296 -0.138 0.000) 0.327 5.255 ( 1.282 1.084 0.000) 1.679 5.260 ( 1.249 1.201 0.000) 1.732 5.349 ( -1.036 -0.202 0.000) 1.055 5.364 ( -1.309 0.077 0.000) 1.311 5.617 ( 2.738 1.932 0.000) 3.351 7.814 ( -1.729 0.470 0.000) 1.792 7.854 ( 0.254 -1.375 0.000) 1.398 7.918 ( 0.733 1.483 0.000) 1.654 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 4.370 4.625 0.000) 6.363 1.355 ( 8.629 8.337 0.000) 11.998 1.527 ( -7.155 -0.803 0.000) 7.199 1.874 ( -1.150 4.669 0.000) 4.809 1.971 ( 4.178 -3.890 0.000) 5.708 2.168 ( 3.188 1.230 0.000) 3.417 2.802 ( -2.997 -7.472 0.000) 8.050 3.079 ( 1.065 2.641 0.000) 2.847 3.169 ( -1.227 2.964 0.000) 3.208 3.509 ( -0.830 0.432 0.000) 0.935 3.675 ( -0.585 -5.254 0.000) 5.286 4.430 ( 0.011 1.044 0.000) 1.044 4.520 ( -0.423 2.864 0.000) 2.895 4.842 ( 0.280 3.402 0.000) 3.413 5.050 ( 0.586 -2.319 0.000) 2.392 5.224 ( 0.139 -0.418 0.000) 0.440 5.277 ( 0.879 0.995 0.000) 1.327 5.282 ( 0.885 1.282 0.000) 1.558 5.331 ( -0.612 0.306 0.000) 0.684 5.339 ( -1.142 0.458 0.000) 1.231 5.657 ( 1.187 1.578 0.000) 1.974 7.789 ( -0.741 0.805 0.000) 1.095 7.858 ( 0.122 -1.235 0.000) 1.241 7.928 ( 0.290 1.887 0.000) 1.909 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 1.747 1.747 0.000) 2.471 1.360 ( 9.481 9.481 0.000) 13.408 1.709 ( -0.059 -0.059 0.000) 0.083 1.807 ( 3.214 3.214 0.000) 4.545 1.962 ( 2.408 2.408 0.000) 3.405 2.115 ( 2.014 2.014 0.000) 2.848 2.761 ( -6.749 -6.749 0.000) 9.545 3.091 ( 2.070 2.070 0.000) 2.928 3.221 ( 0.719 0.719 0.000) 1.016 3.532 ( -1.015 -1.015 0.000) 1.435 3.615 ( -2.920 -2.920 0.000) 4.130 4.441 ( 0.610 0.610 0.000) 0.863 4.555 ( 0.242 0.242 0.000) 0.343 4.889 ( 2.983 2.983 0.000) 4.219 5.006 ( -1.041 -1.041 0.000) 1.472 5.218 ( -0.040 -0.040 0.000) 0.056 5.277 ( 1.167 1.167 0.000) 1.650 5.284 ( 1.299 1.299 0.000) 1.837 5.343 ( -0.409 -0.409 0.000) 0.579 5.359 ( -0.635 -0.635 0.000) 0.899 5.658 ( 2.184 2.184 0.000) 3.088 7.821 ( -0.362 -0.362 0.000) 0.513 7.830 ( -0.489 -0.489 0.000) 0.691 7.945 ( 1.281 1.281 0.000) 1.812 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.471 -6.125 0.000) 6.143 1.509 ( 5.535 8.700 0.000) 10.311 1.656 ( -3.180 8.818 0.000) 9.374 1.885 ( 2.599 -4.645 0.000) 5.322 1.981 ( -0.003 6.644 0.000) 6.644 2.173 ( 2.997 -0.709 0.000) 3.079 2.648 ( -4.022 -8.456 0.000) 9.364 3.129 ( 1.548 2.467 0.000) 2.912 3.216 ( -0.819 1.821 0.000) 1.996 3.516 ( -0.450 0.339 0.000) 0.563 3.585 ( -0.628 -3.937 0.000) 3.987 4.450 ( 0.296 1.072 0.000) 1.112 4.554 ( -0.118 0.856 0.000) 0.864 4.915 ( 0.157 3.768 0.000) 3.771 5.007 ( 0.578 -2.101 0.000) 2.179 5.218 ( -0.001 -0.247 0.000) 0.247 5.297 ( 0.789 1.006 0.000) 1.279 5.305 ( 0.771 1.138 0.000) 1.375 5.335 ( -0.243 0.095 0.000) 0.261 5.343 ( -0.838 -0.022 0.000) 0.839 5.691 ( 0.989 1.818 0.000) 2.069 7.805 ( -0.569 0.778 0.000) 0.964 7.834 ( 0.209 -1.208 0.000) 1.226 7.963 ( 0.502 1.634 0.000) 1.710 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -2.698 -2.698 0.000) 3.816 1.654 ( 5.672 5.672 0.000) 8.021 1.765 ( 1.310 1.310 0.000) 1.853 1.812 ( -1.880 -1.880 0.000) 2.658 2.106 ( 4.511 4.511 0.000) 6.379 2.159 ( 0.253 0.253 0.000) 0.357 2.500 ( -5.897 -5.897 0.000) 8.339 3.166 ( 1.167 1.167 0.000) 1.651 3.236 ( 0.415 0.415 0.000) 0.587 3.520 ( 0.008 0.008 0.000) 0.011 3.533 ( -1.312 -1.312 0.000) 1.856 4.466 ( 0.484 0.484 0.000) 0.685 4.561 ( 0.124 0.124 0.000) 0.175 4.966 ( 1.018 1.018 0.000) 1.440 4.979 ( -0.366 -0.366 0.000) 0.518 5.215 ( -0.078 -0.078 0.000) 0.110 5.313 ( 0.649 0.649 0.000) 0.918 5.323 ( 0.599 0.599 0.000) 0.847 5.335 ( -0.077 -0.077 0.000) 0.108 5.339 ( -0.383 -0.383 0.000) 0.542 5.718 ( 0.840 0.840 0.000) 1.189 7.815 ( -0.007 -0.007 0.000) 0.010 7.817 ( -0.182 -0.182 0.000) 0.258 7.985 ( 0.640 0.640 0.000) 0.905 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 9.719 9.719 9.719) 16.835 0.590 ( 9.719 9.719 9.719) 16.835 1.013 ( 16.323 16.323 16.323) 28.271 1.844 ( -1.665 -1.665 -1.665) 2.884 1.934 ( 1.239 1.239 1.239) 2.146 1.934 ( 1.239 1.239 1.239) 2.146 3.024 ( -0.573 -0.573 -0.573) 0.993 3.024 ( -0.573 -0.573 -0.573) 0.993 3.124 ( 1.511 1.511 1.511) 2.617 3.830 ( -4.062 -4.062 -4.062) 7.036 3.830 ( -4.062 -4.062 -4.062) 7.036 4.443 ( -0.543 -0.543 -0.543) 0.940 4.559 ( 2.834 2.834 2.834) 4.909 4.559 ( 2.834 2.834 2.834) 4.909 5.124 ( -1.997 -1.997 -1.997) 3.458 5.206 ( 0.385 0.385 0.385) 0.667 5.206 ( 0.385 0.385 0.385) 0.667 5.212 ( 0.577 0.577 0.577) 0.999 5.397 ( -0.412 -0.412 -0.412) 0.713 5.397 ( -0.412 -0.412 -0.412) 0.713 5.485 ( 1.969 1.969 1.969) 3.411 7.874 ( -0.118 -0.118 -0.118) 0.205 7.874 ( -0.118 -0.118 -0.118) 0.205 7.884 ( -0.634 -0.634 -0.634) 1.098 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 11.576 6.539 6.539) 14.817 0.834 ( 13.923 6.371 6.371) 16.584 1.362 ( 18.601 9.825 9.825) 23.217 1.809 ( -2.166 -2.557 -2.557) 4.215 1.914 ( -1.070 2.080 2.080) 3.130 2.004 ( 3.936 -0.202 -0.202) 3.946 3.002 ( -1.613 -1.292 -1.292) 2.437 3.016 ( -0.529 -0.783 -0.783) 1.227 3.157 ( 1.577 1.976 1.976) 3.209 3.682 ( -7.811 -1.314 -1.314) 8.028 3.798 ( -1.938 -4.726 -4.726) 6.958 4.428 ( -0.889 -0.495 -0.495) 1.131 4.541 ( -1.085 4.543 4.543) 6.515 4.689 ( 6.432 0.770 0.770) 6.523 5.083 ( -1.852 -1.577 -1.577) 2.899 5.215 ( 0.541 0.311 0.311) 0.698 5.219 ( 0.889 0.433 0.433) 1.079 5.227 ( 0.999 0.610 0.610) 1.320 5.380 ( -1.167 -0.123 -0.123) 1.180 5.385 ( -1.065 -0.069 -0.069) 1.070 5.537 ( 3.241 1.312 1.312) 3.735 7.850 ( -1.927 0.109 0.109) 1.933 7.879 ( 0.119 -0.230 -0.230) 0.346 7.881 ( 0.408 -0.031 -0.031) 0.411 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 10.038 4.356 4.356) 11.777 1.089 ( 12.312 6.217 6.217) 15.129 1.642 ( 7.973 2.392 2.392) 8.660 1.758 ( -3.036 -3.168 -3.168) 5.412 1.929 ( 4.743 3.645 3.645) 7.005 2.076 ( 3.380 -1.136 -1.136) 3.743 2.960 ( -2.906 -2.700 -2.700) 4.798 3.006 ( -0.490 -1.047 -1.047) 1.559 3.172 ( -0.078 2.956 2.956) 4.181 3.559 ( -4.649 0.044 0.044) 4.650 3.762 ( -1.667 -3.721 -3.721) 5.520 4.412 ( -0.776 -0.444 -0.444) 0.998 4.520 ( -1.020 4.471 4.471) 6.405 4.780 ( 2.892 0.907 0.907) 3.164 5.065 ( 0.045 -1.424 -1.424) 2.015 5.226 ( 0.550 0.121 0.121) 0.576 5.240 ( 1.226 0.501 0.501) 1.416 5.248 ( 1.188 0.692 0.692) 1.539 5.354 ( -1.438 0.115 0.115) 1.447 5.359 ( -1.510 0.259 0.259) 1.553 5.599 ( 3.031 0.952 0.952) 3.316 7.811 ( -1.977 0.416 0.416) 2.063 7.883 ( 0.242 0.006 0.006) 0.242 7.889 ( 0.372 0.282 0.282) 0.545 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 4.457 3.557 3.557) 6.720 1.275 ( 6.137 7.818 7.818) 12.645 1.667 ( -1.726 -2.490 -2.490) 3.922 1.706 ( -1.931 -3.648 -3.648) 5.509 2.068 ( 5.893 3.785 3.785) 7.961 2.123 ( 1.362 -1.835 -1.835) 2.930 2.901 ( -2.397 -3.724 -3.724) 5.787 2.998 ( -0.214 -1.332 -1.332) 1.895 3.162 ( -0.550 4.120 4.120) 5.853 3.509 ( -1.027 0.683 0.683) 1.410 3.739 ( -0.643 -2.942 -2.942) 4.210 4.401 ( -0.307 -0.391 -0.391) 0.633 4.506 ( -0.422 4.410 4.410) 6.251 4.806 ( 0.399 1.037 1.037) 1.520 5.075 ( 0.542 -1.345 -1.345) 1.977 5.234 ( 0.234 -0.035 -0.035) 0.239 5.262 ( 0.910 0.517 0.517) 1.167 5.269 ( 0.847 0.744 0.744) 1.351 5.329 ( -0.970 0.307 0.307) 1.063 5.333 ( -1.035 0.442 0.442) 1.208 5.642 ( 1.278 0.802 0.802) 1.709 7.783 ( -0.841 0.645 0.645) 1.241 7.887 ( 0.109 0.151 0.151) 0.240 7.894 ( 0.150 0.486 0.486) 0.703 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 10.262 10.262 2.676) 14.757 0.976 ( 9.310 9.310 3.646) 13.662 1.585 ( 12.141 12.141 8.984) 19.378 1.755 ( -3.095 -3.095 -3.348) 5.511 1.935 ( 0.123 0.123 2.267) 2.274 2.017 ( 1.900 1.900 -1.827) 3.250 2.953 ( -3.559 -3.559 -0.787) 5.094 3.008 ( -0.328 -0.328 -2.969) 3.004 3.201 ( 2.347 2.347 2.757) 4.315 3.634 ( -3.937 -3.937 0.285) 5.575 3.716 ( -2.902 -2.902 -3.428) 5.347 4.418 ( -0.592 -0.592 -1.032) 1.329 4.600 ( 0.900 0.900 5.752) 5.891 4.739 ( 4.531 4.531 -0.588) 6.435 5.049 ( -1.686 -1.686 -1.122) 2.635 5.221 ( 0.317 0.317 0.639) 0.780 5.234 ( 1.006 1.006 0.151) 1.430 5.243 ( 1.057 1.057 0.608) 1.614 5.370 ( -0.749 -0.749 0.266) 1.092 5.381 ( -0.523 -0.523 -0.301) 0.798 5.574 ( 2.552 2.552 1.149) 3.788 7.851 ( -0.756 -0.756 0.506) 1.182 7.860 ( -0.434 -0.434 0.808) 1.015 7.895 ( 0.917 0.917 -0.715) 1.481 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 8.059 7.574 1.324) 11.138 1.196 ( 11.303 5.203 1.996) 12.602 1.668 ( -4.170 -0.452 0.832) 4.276 1.768 ( 2.828 4.518 -1.032) 5.429 1.963 ( 4.373 -0.041 3.812) 5.801 2.069 ( 3.520 0.841 -2.412) 4.350 2.872 ( -4.781 -5.940 -1.240) 7.725 3.001 ( -0.404 0.026 -4.792) 4.809 3.235 ( 1.133 3.427 4.021) 5.404 3.560 ( -3.086 -0.027 1.174) 3.302 3.684 ( -0.902 -3.951 -1.271) 4.247 4.407 ( -0.455 -0.072 -1.482) 1.552 4.597 ( -0.665 2.838 5.486) 6.212 4.818 ( 2.869 3.239 -0.051) 4.327 5.031 ( -0.023 -1.959 -0.923) 2.166 5.227 ( 0.307 0.024 0.685) 0.752 5.255 ( 1.250 1.058 0.109) 1.641 5.266 ( 1.253 1.119 0.607) 1.786 5.353 ( -1.006 -0.189 0.364) 1.087 5.364 ( -1.145 0.086 -0.015) 1.148 5.626 ( 2.657 1.917 0.945) 3.410 7.823 ( -1.588 0.731 0.871) 1.953 7.865 ( 0.440 -1.251 1.137) 1.747 7.912 ( 0.812 1.554 -0.552) 1.838 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 4.340 6.043 0.357) 7.449 1.376 ( 6.658 0.475 1.322) 6.804 1.579 ( -4.189 0.572 3.628) 5.571 1.754 ( -1.873 4.560 -6.825) 8.419 2.040 ( 1.985 -3.547 2.421) 4.731 2.151 ( 3.821 2.069 -0.969) 4.452 2.790 ( -2.926 -7.338 -1.360) 8.016 2.994 ( -0.213 0.243 -6.257) 6.266 3.245 ( 0.064 4.466 5.456) 7.051 3.526 ( -0.717 1.009 1.685) 2.091 3.674 ( -0.224 -3.590 -0.068) 3.598 4.401 ( -0.163 0.326 -1.744) 1.781 4.586 ( -0.356 3.384 5.389) 6.373 4.845 ( 0.385 3.081 0.357) 3.125 5.041 ( 0.598 -2.074 -0.904) 2.340 5.231 ( 0.131 -0.183 0.657) 0.695 5.277 ( 0.847 0.972 0.071) 1.292 5.288 ( 0.864 1.132 0.581) 1.538 5.335 ( -0.683 0.304 0.375) 0.836 5.342 ( -0.943 0.448 0.324) 1.093 5.665 ( 1.157 1.587 0.827) 2.131 7.800 ( -0.682 1.059 1.073) 1.655 7.872 ( 0.193 -1.104 1.387) 1.783 7.924 ( 0.322 1.952 -0.433) 2.026 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.335 1.335 1.241) 2.259 1.341 ( 8.830 8.830 -1.727) 12.607 1.653 ( -0.805 -0.805 -5.352) 5.471 1.847 ( 1.503 1.503 3.678) 4.248 1.972 ( 2.222 2.222 0.726) 3.225 2.101 ( 2.626 2.626 -1.128) 3.881 2.748 ( -6.769 -6.769 -1.323) 9.664 3.000 ( -0.147 -0.147 -7.410) 7.413 3.294 ( 2.560 2.560 5.593) 6.662 3.554 ( -0.604 -0.604 2.222) 2.381 3.628 ( -1.767 -1.767 1.150) 2.751 4.408 ( 0.121 0.121 -2.214) 2.220 4.625 ( 0.480 0.480 5.948) 5.987 4.886 ( 3.042 3.042 -0.372) 4.318 5.001 ( -0.918 -0.918 -0.528) 1.401 5.227 ( 0.038 0.038 0.921) 0.923 5.277 ( 1.154 1.154 0.035) 1.633 5.289 ( 1.248 1.248 0.512) 1.838 5.347 ( -0.403 -0.403 0.411) 0.702 5.360 ( -0.532 -0.532 0.107) 0.760 5.667 ( 2.148 2.148 0.881) 3.163 7.833 ( -0.178 -0.178 1.297) 1.321 7.844 ( -0.344 -0.344 1.428) 1.508 7.941 ( 1.355 1.355 -0.412) 1.960 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.258 -6.540 0.583) 6.571 1.472 ( 3.977 8.796 -3.235) 10.181 1.646 ( 0.193 3.450 -3.977) 5.268 1.831 ( -1.546 1.503 -0.979) 2.368 2.013 ( 1.113 2.645 1.004) 3.041 2.167 ( 3.130 -0.196 -0.321) 3.152 2.637 ( -3.861 -8.447 -1.143) 9.358 2.996 ( -0.126 -0.054 -9.198) 9.199 3.327 ( 0.870 4.062 7.165) 8.282 3.543 ( -0.363 0.761 2.646) 2.778 3.611 ( -0.283 -2.909 2.496) 3.844 4.411 ( 0.093 0.562 -2.607) 2.669 4.627 ( -0.021 1.178 5.997) 6.112 4.914 ( 0.261 3.668 -0.122) 3.680 5.002 ( 0.569 -1.908 -0.477) 2.047 5.228 ( 0.021 -0.136 1.004) 1.013 5.296 ( 0.709 0.967 -0.052) 1.200 5.310 ( 0.784 1.114 0.471) 1.441 5.339 ( -0.317 0.099 0.398) 0.519 5.347 ( -0.664 0.022 0.360) 0.756 5.699 ( 0.970 1.805 0.816) 2.206 7.820 ( -0.512 0.989 1.532) 1.894 7.850 ( 0.283 -1.088 1.651) 1.998 7.960 ( 0.532 1.704 -0.307) 1.811 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.903 -2.903 -0.076) 4.107 1.622 ( 5.699 5.699 -4.607) 9.283 1.685 ( 0.969 0.969 -7.844) 7.963 1.803 ( -2.740 -2.740 0.619) 3.923 2.113 ( 4.382 4.382 0.483) 6.216 2.162 ( 0.473 0.473 0.211) 0.702 2.491 ( -5.729 -5.729 -0.918) 8.154 2.994 ( -0.124 -0.124 -10.812) 10.813 3.389 ( 2.022 2.022 8.845) 9.296 3.552 ( 0.134 0.134 3.181) 3.187 3.568 ( -1.317 -1.317 3.410) 3.886 4.419 ( 0.286 0.286 -3.020) 3.047 4.639 ( 0.241 0.241 6.145) 6.155 4.964 ( 1.043 1.043 -0.202) 1.489 4.977 ( -0.325 -0.325 -0.218) 0.508 5.226 ( -0.046 -0.046 1.137) 1.139 5.312 ( 0.530 0.530 -0.176) 0.770 5.327 ( 0.671 0.671 0.482) 1.064 5.339 ( -0.078 -0.078 0.435) 0.449 5.343 ( -0.322 -0.322 0.456) 0.645 5.725 ( 0.829 0.829 0.783) 1.410 7.833 ( 0.067 0.067 1.814) 1.816 7.835 ( -0.125 -0.125 1.830) 1.839 7.983 ( 0.668 0.668 -0.208) 0.968 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 6.673 6.673 6.673) 11.559 1.070 ( 6.673 6.673 6.673) 11.559 1.683 ( -4.024 -4.024 -4.024) 6.970 1.779 ( 9.898 9.898 9.898) 17.143 1.976 ( -0.019 -0.019 -0.019) 0.034 1.976 ( -0.019 -0.019 -0.019) 0.034 2.931 ( -3.200 -3.200 -3.200) 5.543 2.931 ( -3.200 -3.200 -3.200) 5.543 3.262 ( 3.434 3.434 3.434) 5.948 3.644 ( -1.489 -1.489 -1.489) 2.580 3.644 ( -1.489 -1.489 -1.489) 2.580 4.399 ( -0.874 -0.874 -0.874) 1.515 4.724 ( 2.764 2.764 2.764) 4.787 4.724 ( 2.764 2.764 2.764) 4.787 5.024 ( -1.337 -1.337 -1.337) 2.316 5.237 ( 0.673 0.673 0.673) 1.165 5.237 ( 0.673 0.673 0.673) 1.165 5.259 ( 1.050 1.050 1.050) 1.818 5.372 ( -0.362 -0.362 -0.362) 0.628 5.372 ( -0.362 -0.362 -0.362) 0.628 5.607 ( 2.226 2.226 2.226) 3.855 7.861 ( 0.064 0.064 0.064) 0.110 7.880 ( 0.404 0.404 0.404) 0.700 7.880 ( 0.404 0.404 0.404) 0.700 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 6.401 4.500 4.500) 9.026 1.232 ( 8.964 1.771 1.771) 9.308 1.603 ( -4.340 -4.817 -4.817) 8.078 1.851 ( -2.643 6.526 6.526) 9.600 2.005 ( 1.187 -2.191 -2.191) 3.318 2.032 ( 7.827 1.777 1.777) 8.221 2.827 ( -5.705 -4.091 -4.091) 8.125 2.902 ( -1.517 -4.667 -4.667) 6.772 3.321 ( 2.539 4.720 4.720) 7.141 3.588 ( -2.023 1.611 1.611) 3.047 3.659 ( 0.854 -1.089 -1.089) 1.761 4.385 ( -0.577 -0.834 -0.834) 1.313 4.704 ( -0.978 4.760 4.760) 6.802 4.825 ( 3.649 1.249 1.249) 4.054 5.008 ( -0.069 -1.353 -1.353) 1.915 5.242 ( 0.202 0.737 0.737) 1.062 5.261 ( 1.277 0.534 0.534) 1.484 5.282 ( 1.229 1.027 1.027) 1.902 5.359 ( -0.821 0.113 0.113) 0.836 5.364 ( -0.699 -0.004 -0.004) 0.699 5.653 ( 2.392 1.830 1.830) 3.524 7.845 ( -1.196 1.344 1.344) 2.246 7.889 ( 0.780 0.384 0.384) 0.950 7.903 ( 1.103 0.453 0.453) 1.275 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 3.912 3.022 3.022) 5.794 1.376 ( 4.945 -2.405 -2.405) 6.002 1.527 ( -3.064 -5.315 -5.315) 8.116 1.785 ( -2.877 7.288 7.288) 10.700 2.020 ( 0.434 -3.066 -3.066) 4.357 2.159 ( 4.090 0.968 0.968) 4.313 2.736 ( -3.031 -4.866 -4.866) 7.520 2.880 ( -0.671 -5.015 -5.015) 7.124 3.353 ( 0.840 5.847 5.847) 8.312 3.566 ( -0.485 2.329 2.329) 3.329 3.672 ( 0.401 -0.169 -0.169) 0.467 4.378 ( -0.197 -0.731 -0.731) 1.052 4.690 ( -0.414 4.830 4.830) 6.844 4.861 ( 0.611 1.634 1.634) 2.390 5.018 ( 0.603 -1.488 -1.488) 2.189 5.245 ( 0.077 0.624 0.624) 0.886 5.282 ( 0.763 0.461 0.461) 1.003 5.303 ( 0.839 0.982 0.982) 1.622 5.343 ( -0.677 0.401 0.401) 0.883 5.350 ( -0.583 0.422 0.422) 0.835 5.688 ( 1.057 1.578 1.578) 2.469 7.827 ( -0.535 1.680 1.680) 2.435 7.900 ( 0.342 0.611 0.611) 0.930 7.919 ( 0.438 0.757 0.757) 1.156 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.298 0.298 1.843) 1.890 1.305 ( 5.712 5.712 -1.892) 8.297 1.527 ( -2.950 -2.950 -7.304) 8.412 1.922 ( -1.266 -1.266 3.730) 4.138 1.981 ( 1.945 1.945 0.194) 2.757 2.089 ( 4.003 4.003 0.303) 5.669 2.714 ( -6.736 -6.736 -2.037) 9.742 2.842 ( -2.102 -2.102 -8.858) 9.343 3.405 ( 3.926 3.926 5.878) 8.086 3.609 ( 0.281 0.281 3.276) 3.300 3.652 ( 0.471 0.471 1.222) 1.391 4.375 ( -0.326 -0.326 -1.273) 1.354 4.749 ( 0.508 0.508 6.667) 6.705 4.875 ( 3.185 3.185 -0.685) 4.557 4.987 ( -0.656 -0.656 -0.859) 1.264 5.250 ( 0.197 0.197 1.393) 1.421 5.277 ( 1.067 1.067 -0.014) 1.509 5.303 ( 1.165 1.165 0.934) 1.894 5.356 ( -0.298 -0.298 0.469) 0.630 5.362 ( -0.250 -0.250 0.111) 0.371 5.691 ( 2.015 2.015 1.654) 3.294 7.866 ( 0.299 0.299 1.958) 2.003 7.880 ( 0.019 0.019 2.182) 2.182 7.931 ( 1.530 1.530 -0.655) 2.261 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.297 -7.654 0.907) 7.713 1.396 ( 3.078 4.577 -5.012) 7.453 1.490 ( -1.076 0.051 -10.124) 10.181 1.886 ( -1.311 0.567 5.114) 5.310 2.008 ( 0.530 4.429 -0.935) 4.557 2.167 ( 2.944 -0.137 0.090) 2.948 2.607 ( -3.612 -7.961 -2.019) 8.972 2.814 ( -0.757 -2.201 -9.646) 9.923 3.461 ( 1.627 5.240 6.755) 8.703 3.606 ( -0.241 1.764 3.658) 4.068 3.665 ( 0.498 -0.672 2.800) 2.922 4.371 ( -0.062 -0.045 -1.482) 1.484 4.750 ( -0.113 1.561 6.428) 6.615 4.911 ( 0.563 3.207 -0.149) 3.260 4.989 ( 0.534 -1.418 -0.851) 1.737 5.252 ( 0.038 0.189 1.411) 1.424 5.295 ( 0.596 0.796 -0.087) 0.998 5.323 ( 0.773 1.044 0.862) 1.559 5.349 ( -0.405 0.192 0.565) 0.721 5.356 ( -0.311 0.133 0.502) 0.605 5.721 ( 0.905 1.741 1.501) 2.471 7.858 ( -0.366 1.505 2.349) 2.813 7.891 ( 0.459 -0.745 2.481) 2.631 7.952 ( 0.614 1.851 -0.488) 2.011 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -3.429 -3.429 -0.115) 4.851 1.469 ( 2.468 2.468 -10.458) 11.025 1.493 ( -0.016 -0.016 -11.630) 11.630 1.863 ( -1.124 -1.124 5.274) 5.508 2.119 ( 4.197 4.197 0.072) 5.936 2.164 ( 0.498 0.498 0.052) 0.706 2.468 ( -5.348 -5.348 -1.355) 7.684 2.787 ( -0.712 -0.712 -10.788) 10.835 3.542 ( 2.912 2.912 7.226) 8.317 3.628 ( 0.395 0.395 4.409) 4.444 3.647 ( -0.911 -0.911 4.383) 4.568 4.373 ( 0.086 0.086 -1.877) 1.881 4.764 ( 0.231 0.231 6.583) 6.591 4.958 ( 1.108 1.108 -0.425) 1.623 4.971 ( -0.219 -0.219 -0.450) 0.546 5.254 ( 0.024 0.024 1.624) 1.624 5.307 ( 0.418 0.418 -0.239) 0.638 5.340 ( 0.685 0.685 0.794) 1.253 5.350 ( -0.058 -0.058 0.698) 0.703 5.355 ( -0.187 -0.187 0.658) 0.709 5.747 ( 0.788 0.788 1.408) 1.795 7.879 ( 0.251 0.251 2.762) 2.784 7.881 ( 0.017 0.017 2.786) 2.786 7.978 ( 0.742 0.742 -0.358) 1.109 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.350 -0.350 -0.350) 0.607 1.270 ( -0.350 -0.350 -0.350) 0.607 1.398 ( -5.623 -5.623 -5.623) 9.740 1.981 ( 1.148 1.148 1.148) 1.989 1.981 ( 1.148 1.148 1.148) 1.989 2.118 ( 2.483 2.483 2.483) 4.301 2.676 ( -4.992 -4.992 -4.992) 8.647 2.676 ( -4.992 -4.992 -4.992) 8.647 3.509 ( 4.802 4.802 4.802) 8.317 3.669 ( 1.645 1.645 1.645) 2.850 3.669 ( 1.645 1.645 1.645) 2.850 4.358 ( -0.521 -0.521 -0.521) 0.903 4.861 ( 1.994 1.994 1.994) 3.454 4.861 ( 1.994 1.994 1.994) 3.454 4.972 ( -0.554 -0.554 -0.554) 0.960 5.277 ( 0.614 0.614 0.614) 1.063 5.277 ( 0.614 0.614 0.614) 1.063 5.322 ( 1.059 1.059 1.059) 1.835 5.363 ( 0.050 0.050 0.050) 0.086 5.363 ( 0.050 0.050 0.050) 0.086 5.726 ( 1.790 1.790 1.790) 3.101 7.899 ( 1.157 1.157 1.157) 2.003 7.921 ( 0.920 0.920 0.920) 1.593 7.921 ( 0.920 0.920 0.920) 1.593 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -0.769 -3.887 -3.887) 5.550 1.264 ( -1.149 -4.335 -4.335) 6.237 1.340 ( -0.682 -5.213 -5.213) 7.404 1.977 ( -0.125 1.809 1.809) 2.561 2.016 ( 1.058 4.249 4.249) 6.101 2.166 ( 1.873 -0.167 -0.167) 1.888 2.553 ( -3.979 -4.407 -4.407) 7.394 2.651 ( -0.728 -6.420 -6.420) 9.108 3.578 ( 2.164 5.461 5.461) 8.021 3.671 ( -0.201 2.861 2.861) 4.051 3.707 ( 1.086 1.494 1.494) 2.375 4.352 ( -0.123 -0.573 -0.573) 0.820 4.851 ( -0.309 3.454 3.454) 4.895 4.915 ( 1.020 1.109 1.109) 1.871 4.972 ( 0.443 -0.851 -0.851) 1.282 5.276 ( -0.029 0.870 0.870) 1.231 5.295 ( 0.557 0.229 0.229) 0.645 5.340 ( 0.709 0.932 0.932) 1.497 5.359 ( -0.310 0.414 0.414) 0.663 5.364 ( -0.026 0.301 0.301) 0.426 5.752 ( 0.800 1.604 1.604) 2.406 7.902 ( -0.190 2.063 2.063) 2.924 7.932 ( 0.599 1.000 1.000) 1.536 7.947 ( 0.754 0.682 0.682) 1.225 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -4.037 -4.037 -0.101) 5.710 1.264 ( -0.365 -0.365 -10.189) 10.202 1.273 ( -1.319 -1.319 -10.738) 10.899 1.985 ( 0.123 0.123 7.169) 7.171 2.117 ( 4.070 4.070 -0.153) 5.758 2.164 ( 0.191 0.191 -0.065) 0.278 2.443 ( -4.959 -4.959 -1.162) 7.109 2.589 ( -1.103 -1.103 -9.866) 9.988 3.661 ( 2.894 2.894 5.115) 6.551 3.706 ( 0.617 0.617 3.546) 3.652 3.720 ( 0.087 0.087 3.012) 3.015 4.347 ( -0.119 -0.119 -0.918) 0.934 4.876 ( 0.192 0.192 4.940) 4.948 4.949 ( 1.184 1.184 -0.477) 1.741 4.961 ( -0.100 -0.100 -0.495) 0.515 5.283 ( 0.067 0.067 1.309) 1.312 5.303 ( 0.365 0.365 -0.203) 0.555 5.356 ( 0.602 0.602 0.798) 1.167 5.363 ( 0.022 0.022 0.624) 0.624 5.366 ( -0.005 -0.005 0.504) 0.504 5.775 ( 0.714 0.714 1.475) 1.788 7.930 ( 0.457 0.457 2.409) 2.494 7.933 ( 0.175 0.175 2.432) 2.444 7.971 ( 0.827 0.827 -0.356) 1.223 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -2.893 -2.893 -2.893) 5.011 1.118 ( -2.893 -2.893 -2.893) 5.011 1.120 ( -3.175 -3.175 -3.175) 5.500 2.115 ( 2.643 2.643 2.643) 4.577 2.115 ( 2.643 2.643 2.643) 4.577 2.163 ( -0.067 -0.067 -0.067) 0.116 2.428 ( -3.298 -3.298 -3.298) 5.712 2.428 ( -3.298 -3.298 -3.298) 5.712 3.733 ( 2.380 2.380 2.380) 4.123 3.754 ( 0.931 0.931 0.931) 1.613 3.754 ( 0.931 0.931 0.931) 1.613 4.336 ( -0.269 -0.269 -0.269) 0.466 4.942 ( 0.753 0.753 0.753) 1.304 4.942 ( 0.753 0.753 0.753) 1.304 4.954 ( -0.117 -0.117 -0.117) 0.202 5.300 ( 0.203 0.203 0.203) 0.352 5.300 ( 0.203 0.203 0.203) 0.352 5.368 ( 0.447 0.447 0.447) 0.774 5.372 ( 0.158 0.158 0.158) 0.274 5.372 ( 0.158 0.158 0.158) 0.274 5.797 ( 0.650 0.650 0.650) 1.126 7.962 ( 0.746 0.746 0.746) 1.291 7.966 ( 0.502 0.502 0.502) 0.870 7.966 ( 0.502 0.502 0.502) 0.870 =================== 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 10.0 460.065 460.065 460.065 0.000 -0.000 0.000 3/17496 20.0 141.144 141.144 141.144 -0.000 -0.000 0.000 3/17496 30.0 82.967 82.967 82.967 -0.000 -0.000 0.000 3/17496 40.0 57.204 57.204 57.204 -0.000 -0.000 0.000 3/17496 50.0 42.470 42.470 42.470 -0.000 -0.000 0.000 3/17496 60.0 33.302 33.302 33.302 -0.000 -0.000 0.000 3/17496 70.0 27.237 27.237 27.237 -0.000 -0.000 0.000 3/17496 80.0 23.004 23.004 23.004 -0.000 -0.000 0.000 3/17496 90.0 19.909 19.909 19.909 -0.000 -0.000 0.000 3/17496 100.0 17.560 17.560 17.560 -0.000 -0.000 0.000 3/17496 110.0 15.718 15.718 15.718 -0.000 -0.000 0.000 3/17496 120.0 14.237 14.237 14.237 -0.000 -0.000 0.000 3/17496 130.0 13.020 13.020 13.020 -0.000 -0.000 0.000 3/17496 140.0 12.001 12.001 12.001 -0.000 -0.000 0.000 3/17496 150.0 11.136 11.136 11.136 -0.000 -0.000 0.000 3/17496 160.0 10.391 10.391 10.391 -0.000 -0.000 0.000 3/17496 170.0 9.743 9.743 9.743 -0.000 -0.000 0.000 3/17496 180.0 9.174 9.174 9.174 -0.000 -0.000 0.000 3/17496 190.0 8.669 8.669 8.669 -0.000 -0.000 0.000 3/17496 200.0 8.219 8.219 8.219 -0.000 -0.000 0.000 3/17496 210.0 7.815 7.815 7.815 -0.000 -0.000 0.000 3/17496 220.0 7.449 7.449 7.449 -0.000 -0.000 0.000 3/17496 230.0 7.118 7.118 7.118 -0.000 -0.000 0.000 3/17496 240.0 6.815 6.815 6.815 -0.000 -0.000 0.000 3/17496 250.0 6.537 6.537 6.537 -0.000 -0.000 0.000 3/17496 260.0 6.282 6.282 6.282 -0.000 -0.000 0.000 3/17496 270.0 6.046 6.046 6.046 -0.000 -0.000 0.000 3/17496 280.0 5.828 5.828 5.828 -0.000 -0.000 0.000 3/17496 290.0 5.625 5.625 5.625 -0.000 -0.000 0.000 3/17496 300.0 5.437 5.437 5.437 -0.000 -0.000 0.000 3/17496 310.0 5.260 5.260 5.260 -0.000 -0.000 0.000 3/17496 320.0 5.095 5.095 5.095 -0.000 -0.000 0.000 3/17496 330.0 4.940 4.940 4.940 -0.000 -0.000 0.000 3/17496 340.0 4.795 4.795 4.795 -0.000 -0.000 0.000 3/17496 350.0 4.657 4.657 4.657 -0.000 -0.000 0.000 3/17496 360.0 4.528 4.528 4.528 -0.000 -0.000 0.000 3/17496 370.0 4.406 4.406 4.406 -0.000 -0.000 0.000 3/17496 380.0 4.290 4.290 4.290 -0.000 -0.000 0.000 3/17496 390.0 4.180 4.180 4.180 -0.000 -0.000 0.000 3/17496 400.0 4.076 4.076 4.076 -0.000 -0.000 0.000 3/17496 410.0 3.977 3.977 3.977 -0.000 -0.000 0.000 3/17496 420.0 3.882 3.882 3.882 -0.000 -0.000 0.000 3/17496 430.0 3.793 3.793 3.793 -0.000 -0.000 0.000 3/17496 440.0 3.707 3.707 3.707 -0.000 -0.000 0.000 3/17496 450.0 3.625 3.625 3.625 -0.000 -0.000 0.000 3/17496 460.0 3.546 3.546 3.546 -0.000 -0.000 0.000 3/17496 470.0 3.471 3.471 3.471 -0.000 -0.000 0.000 3/17496 480.0 3.399 3.399 3.399 -0.000 -0.000 0.000 3/17496 490.0 3.330 3.330 3.330 -0.000 -0.000 0.000 3/17496 500.0 3.264 3.264 3.264 -0.000 -0.000 0.000 3/17496 510.0 3.201 3.201 3.201 -0.000 -0.000 0.000 3/17496 520.0 3.139 3.139 3.139 -0.000 -0.000 0.000 3/17496 530.0 3.081 3.081 3.081 -0.000 -0.000 0.000 3/17496 540.0 3.024 3.024 3.024 -0.000 -0.000 0.000 3/17496 550.0 2.969 2.969 2.969 -0.000 -0.000 0.000 3/17496 560.0 2.917 2.917 2.917 -0.000 -0.000 0.000 3/17496 570.0 2.866 2.866 2.866 -0.000 -0.000 0.000 3/17496 580.0 2.817 2.817 2.817 -0.000 -0.000 0.000 3/17496 590.0 2.769 2.769 2.769 -0.000 -0.000 0.000 3/17496 600.0 2.724 2.724 2.724 -0.000 -0.000 0.000 3/17496 610.0 2.679 2.679 2.679 -0.000 -0.000 0.000 3/17496 620.0 2.636 2.636 2.636 -0.000 -0.000 0.000 3/17496 630.0 2.595 2.595 2.595 -0.000 -0.000 0.000 3/17496 640.0 2.555 2.555 2.555 -0.000 -0.000 0.000 3/17496 650.0 2.516 2.516 2.516 -0.000 -0.000 0.000 3/17496 660.0 2.478 2.478 2.478 -0.000 -0.000 0.000 3/17496 670.0 2.441 2.441 2.441 -0.000 -0.000 0.000 3/17496 680.0 2.405 2.405 2.405 -0.000 -0.000 0.000 3/17496 690.0 2.371 2.371 2.371 -0.000 -0.000 0.000 3/17496 700.0 2.337 2.337 2.337 -0.000 -0.000 0.000 3/17496 710.0 2.305 2.305 2.305 -0.000 -0.000 0.000 3/17496 720.0 2.273 2.273 2.273 -0.000 -0.000 0.000 3/17496 730.0 2.242 2.242 2.242 -0.000 -0.000 0.000 3/17496 740.0 2.212 2.212 2.212 -0.000 -0.000 0.000 3/17496 750.0 2.183 2.183 2.183 -0.000 -0.000 0.000 3/17496 760.0 2.154 2.154 2.154 -0.000 -0.000 0.000 3/17496 770.0 2.126 2.126 2.126 -0.000 -0.000 0.000 3/17496 780.0 2.099 2.099 2.099 -0.000 -0.000 0.000 3/17496 790.0 2.073 2.073 2.073 -0.000 -0.000 0.000 3/17496 800.0 2.047 2.047 2.047 -0.000 -0.000 0.000 3/17496 810.0 2.022 2.022 2.022 -0.000 -0.000 0.000 3/17496 820.0 1.998 1.998 1.998 -0.000 -0.000 0.000 3/17496 830.0 1.974 1.974 1.974 -0.000 -0.000 0.000 3/17496 840.0 1.951 1.951 1.951 -0.000 -0.000 0.000 3/17496 850.0 1.928 1.928 1.928 -0.000 -0.000 0.000 3/17496 860.0 1.906 1.906 1.906 -0.000 -0.000 0.000 3/17496 870.0 1.884 1.884 1.884 -0.000 -0.000 0.000 3/17496 880.0 1.863 1.863 1.863 -0.000 -0.000 0.000 3/17496 890.0 1.842 1.842 1.842 -0.000 -0.000 0.000 3/17496 900.0 1.822 1.822 1.822 -0.000 -0.000 0.000 3/17496 910.0 1.802 1.802 1.802 -0.000 -0.000 0.000 3/17496 920.0 1.782 1.782 1.782 -0.000 -0.000 0.000 3/17496 930.0 1.763 1.763 1.763 -0.000 -0.000 0.000 3/17496 940.0 1.745 1.745 1.745 -0.000 -0.000 0.000 3/17496 950.0 1.726 1.726 1.726 -0.000 -0.000 0.000 3/17496 960.0 1.709 1.709 1.709 -0.000 -0.000 0.000 3/17496 970.0 1.691 1.691 1.691 -0.000 -0.000 0.000 3/17496 980.0 1.674 1.674 1.674 -0.000 -0.000 0.000 3/17496 990.0 1.657 1.657 1.657 -0.000 -0.000 0.000 3/17496 1000.0 1.641 1.641 1.641 -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 2026-01-09 04:55:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|