----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:58:19]------------------------- Compiled with OpenMP support (max 48 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 5.411354700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.411354700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.411354700000000 Atomic positions (fractional): *1 S 0.24681136238423 0.75318863761577 0.75318863761577 32.065 2 S 0.75318863761577 0.75318863761577 0.24681136238423 32.065 3 S 0.75318863761577 0.24681136238423 0.75318863761577 32.065 4 S 0.24681136238423 0.24681136238423 0.24681136238423 32.065 *5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 7 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 *8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.411354700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.411354700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.411354700000000 Atomic positions (fractional): *1 S 0.24681136238423 0.75318863761577 0.75318863761577 32.065 > 1 2 S 0.75318863761577 0.75318863761577 0.24681136238423 32.065 > 2 3 S 0.75318863761577 0.24681136238423 0.75318863761577 32.065 > 3 4 S 0.24681136238423 0.24681136238423 0.24681136238423 32.065 > 4 *5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 5 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 6 7 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 7 *8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.822709400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.822709400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.822709400000001 Atomic positions (fractional): *1 S 0.12340568119211 0.37659431880789 0.37659431880789 32.065 > 1 2 S 0.62340568119211 0.37659431880789 0.37659431880789 32.065 > 1 3 S 0.12340568119211 0.87659431880789 0.37659431880789 32.065 > 1 4 S 0.62340568119211 0.87659431880789 0.37659431880789 32.065 > 1 5 S 0.12340568119211 0.37659431880789 0.87659431880789 32.065 > 1 6 S 0.62340568119211 0.37659431880789 0.87659431880789 32.065 > 1 7 S 0.12340568119211 0.87659431880789 0.87659431880789 32.065 > 1 8 S 0.62340568119211 0.87659431880789 0.87659431880789 32.065 > 1 9 S 0.37659431880789 0.37659431880789 0.12340568119211 32.065 > 2 10 S 0.87659431880789 0.37659431880789 0.12340568119211 32.065 > 2 11 S 0.37659431880789 0.87659431880789 0.12340568119211 32.065 > 2 12 S 0.87659431880789 0.87659431880789 0.12340568119211 32.065 > 2 13 S 0.37659431880789 0.37659431880789 0.62340568119211 32.065 > 2 14 S 0.87659431880789 0.37659431880789 0.62340568119211 32.065 > 2 15 S 0.37659431880789 0.87659431880789 0.62340568119211 32.065 > 2 16 S 0.87659431880789 0.87659431880789 0.62340568119211 32.065 > 2 17 S 0.37659431880789 0.12340568119211 0.37659431880789 32.065 > 3 18 S 0.87659431880789 0.12340568119211 0.37659431880789 32.065 > 3 19 S 0.37659431880789 0.62340568119211 0.37659431880789 32.065 > 3 20 S 0.87659431880789 0.62340568119211 0.37659431880789 32.065 > 3 21 S 0.37659431880789 0.12340568119211 0.87659431880789 32.065 > 3 22 S 0.87659431880789 0.12340568119211 0.87659431880789 32.065 > 3 23 S 0.37659431880789 0.62340568119211 0.87659431880789 32.065 > 3 24 S 0.87659431880789 0.62340568119211 0.87659431880789 32.065 > 3 25 S 0.12340568119211 0.12340568119211 0.12340568119211 32.065 > 4 26 S 0.62340568119211 0.12340568119211 0.12340568119211 32.065 > 4 27 S 0.12340568119211 0.62340568119211 0.12340568119211 32.065 > 4 28 S 0.62340568119211 0.62340568119211 0.12340568119211 32.065 > 4 29 S 0.12340568119211 0.12340568119211 0.62340568119211 32.065 > 4 30 S 0.62340568119211 0.12340568119211 0.62340568119211 32.065 > 4 31 S 0.12340568119211 0.62340568119211 0.62340568119211 32.065 > 4 32 S 0.62340568119211 0.62340568119211 0.62340568119211 32.065 > 4 *33 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 5 34 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 5 35 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 5 36 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 5 37 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 5 38 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 5 39 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 5 40 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 5 41 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 6 42 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 6 43 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 6 44 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 6 45 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 6 46 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 6 47 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 6 48 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 6 49 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 7 50 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 7 51 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 7 52 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 7 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 7 54 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 7 55 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 7 56 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 -------------------------- Born effective charges -------------------------- 1 S -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 2 S -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 3 S -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 4 S -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 5 Cu -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 6 Cu 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 7 Cu 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 8 Nb 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 ---------------------------------------------------------------------------- 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: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.033 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:58:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:58:21]------------------------- Compiled with OpenMP support (max 48 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 5.411354700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.411354700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.411354700000000 Atomic positions (fractional): 1 S 0.24681136238423 0.75318863761577 0.75318863761577 32.065 2 S 0.75318863761577 0.75318863761577 0.24681136238423 32.065 3 S 0.75318863761577 0.24681136238423 0.75318863761577 32.065 4 S 0.24681136238423 0.24681136238423 0.24681136238423 32.065 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 7 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.822709400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.822709400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.822709400000001 Atomic positions (fractional): 1 S 0.12340568119211 0.37659431880789 0.37659431880789 32.065 > 1 2 S 0.62340568119211 0.37659431880789 0.37659431880789 32.065 > 1 3 S 0.12340568119211 0.87659431880789 0.37659431880789 32.065 > 1 4 S 0.62340568119211 0.87659431880789 0.37659431880789 32.065 > 1 5 S 0.12340568119211 0.37659431880789 0.87659431880789 32.065 > 1 6 S 0.62340568119211 0.37659431880789 0.87659431880789 32.065 > 1 7 S 0.12340568119211 0.87659431880789 0.87659431880789 32.065 > 1 8 S 0.62340568119211 0.87659431880789 0.87659431880789 32.065 > 1 9 S 0.37659431880789 0.37659431880789 0.12340568119211 32.065 > 9 10 S 0.87659431880789 0.37659431880789 0.12340568119211 32.065 > 9 11 S 0.37659431880789 0.87659431880789 0.12340568119211 32.065 > 9 12 S 0.87659431880789 0.87659431880789 0.12340568119211 32.065 > 9 13 S 0.37659431880789 0.37659431880789 0.62340568119211 32.065 > 9 14 S 0.87659431880789 0.37659431880789 0.62340568119211 32.065 > 9 15 S 0.37659431880789 0.87659431880789 0.62340568119211 32.065 > 9 16 S 0.87659431880789 0.87659431880789 0.62340568119211 32.065 > 9 17 S 0.37659431880789 0.12340568119211 0.37659431880789 32.065 > 17 18 S 0.87659431880789 0.12340568119211 0.37659431880789 32.065 > 17 19 S 0.37659431880789 0.62340568119211 0.37659431880789 32.065 > 17 20 S 0.87659431880789 0.62340568119211 0.37659431880789 32.065 > 17 21 S 0.37659431880789 0.12340568119211 0.87659431880789 32.065 > 17 22 S 0.87659431880789 0.12340568119211 0.87659431880789 32.065 > 17 23 S 0.37659431880789 0.62340568119211 0.87659431880789 32.065 > 17 24 S 0.87659431880789 0.62340568119211 0.87659431880789 32.065 > 17 25 S 0.12340568119211 0.12340568119211 0.12340568119211 32.065 > 25 26 S 0.62340568119211 0.12340568119211 0.12340568119211 32.065 > 25 27 S 0.12340568119211 0.62340568119211 0.12340568119211 32.065 > 25 28 S 0.62340568119211 0.62340568119211 0.12340568119211 32.065 > 25 29 S 0.12340568119211 0.12340568119211 0.62340568119211 32.065 > 25 30 S 0.62340568119211 0.12340568119211 0.62340568119211 32.065 > 25 31 S 0.12340568119211 0.62340568119211 0.62340568119211 32.065 > 25 32 S 0.62340568119211 0.62340568119211 0.62340568119211 32.065 > 25 33 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 41 42 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 41 43 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 41 44 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 41 45 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 41 46 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 41 47 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 41 48 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 41 49 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 49 50 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 49 51 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 49 52 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 49 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 49 54 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 49 55 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 49 56 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 -------------------------- Born effective charges -------------------------- 1 S -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 2 S -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 3 S -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 4 S -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 5 Cu -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 6 Cu 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 7 Cu 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 8 Nb 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 ---------------------------------------------------------------------------- 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[ 33, 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[ 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: 0.00000263 (yxz) 0.00000263 (yxz) 0.00000263 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:58:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:58:23]------------------------- Compiled with OpenMP support (max 48 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 5.411354700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.411354700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.411354700000000 Atomic positions (fractional): 1 S 0.24681136238423 0.75318863761577 0.75318863761577 32.065 2 S 0.75318863761577 0.75318863761577 0.24681136238423 32.065 3 S 0.75318863761577 0.24681136238423 0.75318863761577 32.065 4 S 0.24681136238423 0.24681136238423 0.24681136238423 32.065 5 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 7 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 8 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.822709400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.822709400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.822709400000001 Atomic positions (fractional): 1 S 0.12340568119211 0.37659431880789 0.37659431880789 32.065 > 1 2 S 0.62340568119211 0.37659431880789 0.37659431880789 32.065 > 1 3 S 0.12340568119211 0.87659431880789 0.37659431880789 32.065 > 1 4 S 0.62340568119211 0.87659431880789 0.37659431880789 32.065 > 1 5 S 0.12340568119211 0.37659431880789 0.87659431880789 32.065 > 1 6 S 0.62340568119211 0.37659431880789 0.87659431880789 32.065 > 1 7 S 0.12340568119211 0.87659431880789 0.87659431880789 32.065 > 1 8 S 0.62340568119211 0.87659431880789 0.87659431880789 32.065 > 1 9 S 0.37659431880789 0.37659431880789 0.12340568119211 32.065 > 9 10 S 0.87659431880789 0.37659431880789 0.12340568119211 32.065 > 9 11 S 0.37659431880789 0.87659431880789 0.12340568119211 32.065 > 9 12 S 0.87659431880789 0.87659431880789 0.12340568119211 32.065 > 9 13 S 0.37659431880789 0.37659431880789 0.62340568119211 32.065 > 9 14 S 0.87659431880789 0.37659431880789 0.62340568119211 32.065 > 9 15 S 0.37659431880789 0.87659431880789 0.62340568119211 32.065 > 9 16 S 0.87659431880789 0.87659431880789 0.62340568119211 32.065 > 9 17 S 0.37659431880789 0.12340568119211 0.37659431880789 32.065 > 17 18 S 0.87659431880789 0.12340568119211 0.37659431880789 32.065 > 17 19 S 0.37659431880789 0.62340568119211 0.37659431880789 32.065 > 17 20 S 0.87659431880789 0.62340568119211 0.37659431880789 32.065 > 17 21 S 0.37659431880789 0.12340568119211 0.87659431880789 32.065 > 17 22 S 0.87659431880789 0.12340568119211 0.87659431880789 32.065 > 17 23 S 0.37659431880789 0.62340568119211 0.87659431880789 32.065 > 17 24 S 0.87659431880789 0.62340568119211 0.87659431880789 32.065 > 17 25 S 0.12340568119211 0.12340568119211 0.12340568119211 32.065 > 25 26 S 0.62340568119211 0.12340568119211 0.12340568119211 32.065 > 25 27 S 0.12340568119211 0.62340568119211 0.12340568119211 32.065 > 25 28 S 0.62340568119211 0.62340568119211 0.12340568119211 32.065 > 25 29 S 0.12340568119211 0.12340568119211 0.62340568119211 32.065 > 25 30 S 0.62340568119211 0.12340568119211 0.62340568119211 32.065 > 25 31 S 0.12340568119211 0.62340568119211 0.62340568119211 32.065 > 25 32 S 0.62340568119211 0.62340568119211 0.62340568119211 32.065 > 25 33 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 41 42 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 41 43 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 41 44 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 41 45 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 41 46 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 41 47 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 41 48 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 41 49 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 49 50 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 49 51 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 49 52 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 49 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 49 54 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 49 55 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 49 56 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 0.0000000 0.0000000 0.0000000 6.8738656 -------------------------- Born effective charges -------------------------- 1 S -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 2 S -0.6445439 -0.4789599 0.4789599 -0.4789599 -0.6445439 0.4789599 0.4789599 0.4789599 -0.6445439 3 S -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 0.4789599 -0.4789599 0.4789599 -0.6445439 4 S -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 -0.4789599 -0.4789599 -0.4789599 -0.6445439 5 Cu -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 6 Cu 0.3536240 0.0000000 0.0000000 0.0000000 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 7 Cu 0.3536240 0.0000000 0.0000000 0.0000000 -0.0153794 0.0000000 0.0000000 0.0000000 0.3536240 8 Nb 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 0.0000000 0.0000000 0.0000000 1.8863070 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000263 (yxz) 0.00000263 (yxz) 0.00000263 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.77, Number of G-points: 305, Lambda: 0.21 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-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 2.683 ( -0.000 -0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 -0.000 0.000) 0.000 3.939 ( 0.000 -0.000 0.000) 0.000 3.939 ( -0.000 0.000 0.000) 0.000 3.939 ( 0.000 -0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 -0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.062 ( 0.000 -0.000 0.000) 0.000 7.062 ( 0.000 0.000 0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 8.098 ( -0.000 -0.000 0.000) 0.000 8.098 ( 0.000 0.000 0.000) 0.000 12.195 ( 0.000 0.000 0.000) 0.000 13.053 ( 0.000 0.000 0.000) 0.000 13.053 ( 0.000 -0.000 0.000) 0.000 13.053 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 20.277 0.000 0.000) 20.277 0.425 ( 20.277 0.000 0.000) 20.277 1.008 ( 46.914 0.000 0.000) 46.914 2.655 ( -2.767 0.000 0.000) 2.767 2.655 ( -2.767 0.000 0.000) 2.767 2.700 ( 1.585 0.000 0.000) 1.585 3.936 ( -0.209 0.000 0.000) 0.209 3.936 ( -0.209 0.000 0.000) 0.209 4.001 ( 6.151 0.000 0.000) 6.151 6.380 ( -4.461 0.000 0.000) 4.461 6.421 ( 0.165 0.000 0.000) 0.165 6.421 ( 0.165 0.000 0.000) 0.165 7.038 ( -2.030 0.000 0.000) 2.030 7.038 ( -2.030 0.000 0.000) 2.030 7.088 ( 2.470 0.000 0.000) 2.470 7.445 ( 2.114 0.000 0.000) 2.114 7.445 ( 2.114 0.000 0.000) 2.114 7.449 ( 2.295 0.000 0.000) 2.295 8.078 ( -1.917 0.000 0.000) 1.917 8.079 ( -1.834 0.000 0.000) 1.834 12.194 ( -0.082 0.000 0.000) 0.082 13.049 ( -0.335 0.000 0.000) 0.335 13.049 ( -0.335 0.000 0.000) 0.335 13.269 ( -1.026 0.000 0.000) 1.026 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 18.368 0.000 0.000) 18.368 0.824 ( 18.368 0.000 0.000) 18.368 1.880 ( 36.889 0.000 0.000) 36.889 2.572 ( -5.215 0.000 0.000) 5.215 2.572 ( -5.215 0.000 0.000) 5.215 2.743 ( 2.376 0.000 0.000) 2.376 3.931 ( -0.298 0.000 0.000) 0.298 3.931 ( -0.298 0.000 0.000) 0.298 4.200 ( 13.435 0.000 0.000) 13.435 6.236 ( -9.674 0.000 0.000) 9.674 6.424 ( 0.033 0.000 0.000) 0.033 6.424 ( 0.033 0.000 0.000) 0.033 6.993 ( -2.054 0.000 0.000) 2.054 6.993 ( -2.054 0.000 0.000) 2.054 7.159 ( 4.268 0.000 0.000) 4.268 7.494 ( 2.415 0.000 0.000) 2.415 7.494 ( 2.415 0.000 0.000) 2.415 7.517 ( 4.179 0.000 0.000) 4.179 8.022 ( -3.451 0.000 0.000) 3.451 8.025 ( -3.289 0.000 0.000) 3.289 12.193 ( -0.065 0.000 0.000) 0.065 13.040 ( -0.512 0.000 0.000) 0.512 13.040 ( -0.512 0.000 0.000) 0.512 13.241 ( -1.644 0.000 0.000) 1.644 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 14.470 0.000 0.000) 14.470 1.166 ( 14.470 0.000 0.000) 14.470 2.449 ( -6.358 0.000 0.000) 6.358 2.449 ( -6.358 0.000 0.000) 6.358 2.485 ( 21.545 0.000 0.000) 21.545 2.790 ( 2.040 0.000 0.000) 2.040 3.925 ( -0.238 0.000 0.000) 0.238 3.925 ( -0.238 0.000 0.000) 0.238 4.555 ( 20.743 0.000 0.000) 20.743 5.979 ( -15.322 0.000 0.000) 15.322 6.422 ( -0.213 0.000 0.000) 0.213 6.422 ( -0.213 0.000 0.000) 0.213 6.961 ( -1.091 0.000 0.000) 1.091 6.961 ( -1.091 0.000 0.000) 1.091 7.253 ( 4.567 0.000 0.000) 4.567 7.537 ( 1.661 0.000 0.000) 1.661 7.537 ( 1.661 0.000 0.000) 1.661 7.616 ( 5.295 0.000 0.000) 5.295 7.940 ( -4.500 0.000 0.000) 4.500 7.951 ( -3.701 0.000 0.000) 3.701 12.192 ( 0.012 0.000 0.000) 0.012 13.030 ( -0.449 0.000 0.000) 0.449 13.030 ( -0.449 0.000 0.000) 0.449 13.207 ( -1.526 0.000 0.000) 1.526 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 6.254 0.000 0.000) 6.254 1.389 ( 6.254 0.000 0.000) 6.254 2.337 ( -3.521 0.000 0.000) 3.521 2.337 ( -3.521 0.000 0.000) 3.521 2.769 ( 6.608 0.000 0.000) 6.608 2.820 ( 0.793 0.000 0.000) 0.793 3.922 ( -0.087 0.000 0.000) 0.087 3.922 ( -0.087 0.000 0.000) 0.087 4.997 ( 19.295 0.000 0.000) 19.295 5.630 ( -16.473 0.000 0.000) 16.473 6.417 ( -0.147 0.000 0.000) 0.147 6.417 ( -0.147 0.000 0.000) 0.147 6.947 ( -0.281 0.000 0.000) 0.281 6.947 ( -0.281 0.000 0.000) 0.281 7.328 ( 2.205 0.000 0.000) 2.205 7.560 ( 0.573 0.000 0.000) 0.573 7.560 ( 0.573 0.000 0.000) 0.573 7.728 ( 5.551 0.000 0.000) 5.551 7.840 ( -5.197 0.000 0.000) 5.197 7.889 ( -1.862 0.000 0.000) 1.862 12.193 ( 0.025 0.000 0.000) 0.025 13.023 ( -0.177 0.000 0.000) 0.177 13.023 ( -0.177 0.000 0.000) 0.177 13.184 ( -0.626 0.000 0.000) 0.626 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 14.641 14.641 0.000) 20.706 0.911 ( 20.895 20.895 0.000) 29.550 1.226 ( 27.717 27.717 0.000) 39.198 2.630 ( -2.398 -2.398 0.000) 3.391 2.651 ( -1.470 -1.470 0.000) 2.080 2.691 ( 0.246 0.246 0.000) 0.348 3.939 ( 0.114 0.114 0.000) 0.161 3.986 ( 2.316 2.316 0.000) 3.275 4.009 ( 3.410 3.410 0.000) 4.823 6.350 ( -3.440 -3.440 0.000) 4.864 6.404 ( -1.077 -1.077 0.000) 1.523 6.429 ( 0.421 0.421 0.000) 0.595 7.014 ( -2.077 -2.077 0.000) 2.938 7.053 ( -0.228 -0.228 0.000) 0.323 7.074 ( 0.614 0.614 0.000) 0.868 7.465 ( 1.811 1.811 0.000) 2.561 7.466 ( 1.881 1.881 0.000) 2.660 7.478 ( 2.580 2.580 0.000) 3.648 8.060 ( -1.764 -1.764 0.000) 2.494 8.061 ( -1.624 -1.624 0.000) 2.297 12.194 ( -0.043 -0.043 0.000) 0.061 13.047 ( -0.205 -0.205 0.000) 0.290 13.059 ( 0.318 0.318 0.000) 0.450 13.246 ( -1.513 -1.513 0.000) 2.139 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 16.246 10.112 0.000) 19.136 1.199 ( 12.394 27.065 0.000) 29.768 1.927 ( 32.087 5.784 0.000) 32.604 2.562 ( -3.700 -1.029 0.000) 3.841 2.581 ( -4.774 0.769 0.000) 4.836 2.721 ( 2.073 -1.872 0.000) 2.793 3.940 ( 0.066 0.810 0.000) 0.812 3.987 ( -0.399 5.496 0.000) 5.511 4.197 ( 13.336 -0.187 0.000) 13.337 6.217 ( -9.468 -1.991 0.000) 9.675 6.391 ( -0.392 -3.041 0.000) 3.067 6.435 ( 0.165 0.932 0.000) 0.947 6.967 ( -2.203 -2.328 0.000) 3.205 7.016 ( -2.015 2.115 0.000) 2.921 7.136 ( 4.099 -1.874 0.000) 4.507 7.509 ( 2.105 1.383 0.000) 2.519 7.512 ( 2.423 1.542 0.000) 2.872 7.546 ( 4.000 2.635 0.000) 4.790 8.009 ( -3.171 -1.436 0.000) 3.481 8.014 ( -2.868 -0.895 0.000) 3.005 12.193 ( -0.022 0.038 0.000) 0.044 13.042 ( -0.305 0.131 0.000) 0.332 13.057 ( -0.422 1.318 0.000) 1.384 13.217 ( -1.299 -1.940 0.000) 2.335 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 13.386 7.667 0.000) 15.426 1.455 ( 12.108 22.306 0.000) 25.380 2.310 ( 0.451 -5.998 0.000) 6.015 2.468 ( -5.810 1.809 0.000) 6.085 2.606 ( 12.186 5.343 0.000) 13.306 2.763 ( 1.873 -2.354 0.000) 3.008 3.942 ( 0.079 1.474 0.000) 1.476 3.979 ( -0.329 5.364 0.000) 5.374 4.551 ( 20.741 -0.325 0.000) 20.743 5.963 ( -15.227 -1.592 0.000) 15.310 6.383 ( -0.399 -3.769 0.000) 3.790 6.435 ( -0.158 1.189 0.000) 1.199 6.931 ( -1.217 -2.651 0.000) 2.917 6.983 ( -1.120 2.174 0.000) 2.445 7.226 ( 4.378 -2.205 0.000) 4.902 7.544 ( 1.286 0.719 0.000) 1.473 7.557 ( 1.790 1.668 0.000) 2.446 7.639 ( 4.864 1.987 0.000) 5.254 7.935 ( -3.950 -0.741 0.000) 4.019 7.949 ( -3.319 0.040 0.000) 3.319 12.193 ( 0.028 0.094 0.000) 0.098 13.036 ( -0.252 0.533 0.000) 0.590 13.046 ( -0.502 1.486 0.000) 1.568 13.192 ( -1.054 -1.277 0.000) 1.655 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 5.785 6.216 0.000) 8.492 1.664 ( 6.815 22.423 0.000) 23.436 2.219 ( -4.624 -9.663 0.000) 10.712 2.367 ( -3.183 2.916 0.000) 4.317 2.787 ( 1.076 -2.845 0.000) 3.042 2.823 ( 5.257 3.814 0.000) 6.495 3.943 ( 0.043 1.891 0.000) 1.892 3.974 ( -0.120 5.262 0.000) 5.263 4.994 ( 19.397 -0.316 0.000) 19.399 5.615 ( -16.538 -1.451 0.000) 16.601 6.376 ( -0.199 -4.044 0.000) 4.049 6.431 ( -0.139 1.270 0.000) 1.277 6.916 ( -0.324 -2.837 0.000) 2.856 6.969 ( -0.304 2.135 0.000) 2.156 7.298 ( 2.097 -2.457 0.000) 3.230 7.561 ( 0.331 0.096 0.000) 0.345 7.582 ( 0.641 1.850 0.000) 1.958 7.740 ( 4.739 0.673 0.000) 4.786 7.848 ( -4.311 0.853 0.000) 4.394 7.893 ( -1.631 0.550 0.000) 1.721 12.194 ( 0.024 0.106 0.000) 0.109 13.032 ( -0.088 0.820 0.000) 0.825 13.039 ( -0.213 1.429 0.000) 1.445 13.177 ( -0.425 -0.643 0.000) 0.770 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 13.328 13.328 0.000) 18.849 1.615 ( 11.113 11.113 0.000) 15.716 2.191 ( 18.320 18.320 0.000) 25.908 2.529 ( -1.572 -1.572 0.000) 2.223 2.586 ( -0.791 -0.791 0.000) 1.119 2.689 ( -0.398 -0.398 0.000) 0.563 3.959 ( 0.962 0.962 0.000) 1.361 4.134 ( 5.008 5.008 0.000) 7.083 4.229 ( 7.503 7.503 0.000) 10.611 6.132 ( -7.127 -7.127 0.000) 10.078 6.318 ( -3.306 -3.306 0.000) 4.675 6.454 ( 0.751 0.751 0.000) 1.061 6.911 ( -2.745 -2.745 0.000) 3.882 7.061 ( 0.734 0.734 0.000) 1.038 7.112 ( 1.154 1.154 0.000) 1.632 7.542 ( 1.489 1.489 0.000) 2.106 7.550 ( 2.122 2.122 0.000) 3.001 7.612 ( 3.480 3.480 0.000) 4.922 7.967 ( -2.501 -2.501 0.000) 3.538 7.989 ( -1.551 -1.551 0.000) 2.193 12.194 ( 0.069 0.069 0.000) 0.098 13.045 ( 0.223 0.223 0.000) 0.315 13.080 ( 0.711 0.711 0.000) 1.006 13.179 ( -1.419 -1.419 0.000) 2.006 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 11.327 11.302 0.000) 16.001 1.764 ( 5.814 2.186 0.000) 6.211 2.346 ( -4.323 11.123 0.000) 11.934 2.526 ( -2.179 4.420 0.000) 4.928 2.655 ( 6.783 -1.796 0.000) 7.016 2.734 ( 7.303 1.202 0.000) 7.401 3.977 ( 0.739 1.789 0.000) 1.936 4.154 ( -0.204 11.851 0.000) 11.853 4.548 ( 20.336 0.277 0.000) 20.338 5.909 ( -14.332 -3.882 0.000) 14.849 6.270 ( -1.538 -6.990 0.000) 7.158 6.463 ( 0.159 1.368 0.000) 1.377 6.865 ( -1.677 -3.467 0.000) 3.851 7.046 ( -0.988 3.697 0.000) 3.827 7.180 ( 3.974 -1.995 0.000) 4.447 7.563 ( 0.485 0.902 0.000) 1.025 7.594 ( 1.948 1.766 0.000) 2.629 7.682 ( 3.208 1.866 0.000) 3.711 7.913 ( -2.471 -1.054 0.000) 2.686 7.952 ( -1.993 0.164 0.000) 1.999 12.196 ( 0.072 0.145 0.000) 0.162 13.050 ( 0.236 0.834 0.000) 0.866 13.083 ( -0.287 1.877 0.000) 1.899 13.163 ( -0.270 -1.369 0.000) 1.395 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 4.042 7.937 0.000) 8.907 1.892 ( 5.852 -9.086 0.000) 10.808 2.216 ( -6.074 14.555 0.000) 15.772 2.483 ( -1.316 10.420 0.000) 10.502 2.703 ( 0.706 -5.130 0.000) 5.178 2.898 ( 4.628 3.080 0.000) 5.559 3.988 ( 0.280 2.224 0.000) 2.241 4.150 ( -0.136 12.204 0.000) 12.205 4.986 ( 19.527 -0.356 0.000) 19.531 5.572 ( -16.533 -2.736 0.000) 16.758 6.249 ( -0.490 -8.280 0.000) 8.294 6.463 ( -0.064 1.664 0.000) 1.665 6.843 ( -0.480 -3.905 0.000) 3.935 7.032 ( -0.311 3.860 0.000) 3.873 7.246 ( 1.949 -2.316 0.000) 3.027 7.564 ( -0.122 0.273 0.000) 0.299 7.623 ( 0.790 1.928 0.000) 2.083 7.735 ( 1.565 -1.367 0.000) 2.078 7.877 ( -0.849 1.869 0.000) 2.053 7.914 ( -1.394 1.327 0.000) 1.925 12.197 ( 0.031 0.177 0.000) 0.179 13.054 ( 0.117 1.239 0.000) 1.245 13.077 ( -0.226 2.086 0.000) 2.099 13.161 ( -0.004 -0.733 0.000) 0.733 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -6.394 -6.394 0.000) 9.042 1.688 ( 10.713 10.713 0.000) 15.150 2.473 ( -1.368 -1.368 0.000) 1.935 2.573 ( -0.931 -0.931 0.000) 1.317 2.744 ( 6.980 6.980 0.000) 9.871 2.786 ( 6.767 6.767 0.000) 9.571 4.010 ( 1.264 1.264 0.000) 1.787 4.415 ( 8.827 8.827 0.000) 12.483 4.618 ( 10.826 10.826 0.000) 15.310 5.776 ( -10.012 -10.012 0.000) 14.159 6.126 ( -5.962 -5.962 0.000) 8.431 6.485 ( 0.704 0.704 0.000) 0.996 6.802 ( -2.396 -2.396 0.000) 3.389 7.115 ( 1.779 1.779 0.000) 2.516 7.161 ( 1.098 1.098 0.000) 1.553 7.575 ( 0.143 0.143 0.000) 0.202 7.628 ( 1.545 1.545 0.000) 2.184 7.703 ( 0.104 0.104 0.000) 0.148 7.902 ( 0.140 0.140 0.000) 0.198 7.951 ( -0.278 -0.278 0.000) 0.393 12.198 ( 0.127 0.127 0.000) 0.180 13.067 ( 0.759 0.759 0.000) 1.073 13.114 ( 0.862 0.862 0.000) 1.219 13.144 ( -0.301 -0.301 0.000) 0.425 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -3.082 -11.824 0.000) 12.219 1.875 ( 5.879 8.592 0.000) 10.411 2.391 ( -3.771 4.082 0.000) 5.557 2.581 ( 0.584 -6.360 0.000) 6.386 2.779 ( 0.426 13.640 0.000) 13.647 2.946 ( 4.313 1.660 0.000) 4.622 4.027 ( 0.444 1.501 0.000) 1.566 4.476 ( 0.485 18.935 0.000) 18.941 4.982 ( 18.825 0.101 0.000) 18.826 5.496 ( -15.476 -5.140 0.000) 16.307 6.049 ( -1.685 -10.569 0.000) 10.703 6.493 ( 0.113 1.097 0.000) 1.103 6.770 ( -0.744 -2.924 0.000) 3.017 7.118 ( -0.214 4.198 0.000) 4.204 7.208 ( 1.814 -1.322 0.000) 2.245 7.570 ( -0.358 0.178 0.000) 0.400 7.656 ( 1.065 1.094 0.000) 1.527 7.693 ( -0.731 -2.186 0.000) 2.305 7.916 ( 0.971 1.758 0.000) 2.008 7.940 ( -0.789 1.055 0.000) 1.317 12.200 ( 0.050 0.168 0.000) 0.175 13.079 ( 0.311 1.065 0.000) 1.109 13.117 ( -0.121 1.746 0.000) 1.750 13.149 ( 0.359 -0.420 0.000) 0.553 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -5.709 -5.709 0.000) 8.073 2.041 ( 5.787 5.787 0.000) 8.184 2.434 ( -0.471 -0.471 0.000) 0.666 2.465 ( -2.885 -2.885 0.000) 4.080 2.963 ( 2.839 2.839 0.000) 4.015 2.971 ( 2.083 2.083 0.000) 2.946 4.048 ( 0.510 0.510 0.000) 0.722 4.843 ( 11.540 11.540 0.000) 16.320 5.025 ( 7.219 7.219 0.000) 10.210 5.328 ( -11.566 -11.566 0.000) 16.357 5.870 ( -5.174 -5.174 0.000) 7.318 6.507 ( 0.284 0.284 0.000) 0.402 6.730 ( -0.973 -0.973 0.000) 1.376 7.185 ( 1.211 1.211 0.000) 1.713 7.194 ( 0.436 0.436 0.000) 0.617 7.569 ( -0.187 -0.187 0.000) 0.264 7.648 ( -0.960 -0.960 0.000) 1.357 7.679 ( 0.310 0.310 0.000) 0.438 7.944 ( 0.913 0.913 0.000) 1.291 7.953 ( 0.129 0.129 0.000) 0.183 12.203 ( 0.069 0.069 0.000) 0.098 13.095 ( 0.408 0.408 0.000) 0.577 13.142 ( 0.404 0.404 0.000) 0.572 13.145 ( 0.156 0.156 0.000) 0.221 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 14.837 14.837 14.837) 25.699 0.993 ( 14.837 14.837 14.837) 25.699 1.417 ( 21.040 21.040 21.040) 36.442 2.599 ( -2.772 -2.772 -2.772) 4.802 2.669 ( -0.286 -0.286 -0.286) 0.495 2.669 ( -0.286 -0.286 -0.286) 0.495 3.986 ( 1.565 1.565 1.565) 2.710 3.986 ( 1.565 1.565 1.565) 2.710 4.022 ( 2.754 2.754 2.754) 4.770 6.352 ( -2.231 -2.231 -2.231) 3.864 6.352 ( -2.231 -2.231 -2.231) 3.864 6.438 ( 0.247 0.247 0.247) 0.427 7.030 ( -0.814 -0.814 -0.814) 1.409 7.030 ( -0.814 -0.814 -0.814) 1.409 7.058 ( -0.169 -0.169 -0.169) 0.293 7.488 ( 1.804 1.804 1.804) 3.125 7.488 ( 1.804 1.804 1.804) 3.125 7.499 ( 2.347 2.347 2.347) 4.065 8.045 ( -1.472 -1.472 -1.472) 2.549 8.045 ( -1.472 -1.472 -1.472) 2.549 12.194 ( 0.006 0.006 0.006) 0.010 13.058 ( 0.229 0.229 0.229) 0.396 13.058 ( 0.229 0.229 0.229) 0.396 13.225 ( -1.498 -1.498 -1.498) 2.595 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 11.321 14.014 14.014) 22.825 1.321 ( 12.898 15.020 15.020) 24.851 1.989 ( 27.457 7.080 7.080) 29.226 2.517 ( -5.129 -2.791 -2.791) 6.472 2.620 ( -1.969 2.026 2.026) 3.477 2.706 ( 1.968 -1.288 -1.288) 2.682 3.984 ( -0.069 2.551 2.551) 3.609 4.004 ( 0.063 3.330 3.330) 4.709 4.198 ( 13.137 0.195 0.195) 13.140 6.207 ( -9.712 -1.240 -1.240) 9.869 6.356 ( 0.114 -3.413 -3.413) 4.828 6.438 ( -0.205 0.267 0.267) 0.430 6.986 ( -2.063 -0.271 -0.271) 2.099 6.994 ( -2.281 0.087 0.087) 2.284 7.112 ( 3.964 -1.990 -1.990) 4.862 7.526 ( 1.877 1.471 1.471) 2.802 7.531 ( 2.015 1.383 1.383) 2.808 7.568 ( 4.041 2.222 2.222) 5.119 8.002 ( -2.619 -0.918 -0.918) 2.923 8.004 ( -2.588 -0.766 -0.766) 2.806 12.194 ( 0.019 0.095 0.095) 0.136 13.054 ( -0.212 0.655 0.655) 0.951 13.062 ( -0.184 0.777 0.777) 1.115 13.198 ( -1.029 -1.555 -1.555) 2.428 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 11.220 10.536 10.536) 18.653 1.576 ( 11.924 13.666 13.666) 22.709 2.306 ( 1.191 -0.541 -0.541) 1.416 2.394 ( -6.561 -2.731 -2.731) 7.613 2.693 ( 10.372 5.255 5.255) 12.760 2.744 ( 1.644 -1.659 -1.659) 2.865 3.983 ( -0.023 2.751 2.751) 3.890 4.004 ( 0.002 3.710 3.710) 5.247 4.550 ( 20.699 -0.065 -0.065) 20.699 5.950 ( -15.256 -1.282 -1.282) 15.363 6.356 ( -0.098 -3.337 -3.337) 4.720 6.430 ( -0.459 0.133 0.133) 0.496 6.952 ( -1.124 -0.350 -0.350) 1.228 6.955 ( -1.387 -0.134 -0.134) 1.400 7.200 ( 4.245 -2.249 -2.249) 5.305 7.560 ( 1.395 1.013 1.013) 2.000 7.563 ( 1.024 0.727 0.727) 1.451 7.659 ( 4.628 1.873 1.873) 5.333 7.941 ( -3.428 0.256 0.256) 3.448 7.945 ( -2.717 -0.020 -0.020) 2.718 12.195 ( 0.040 0.148 0.148) 0.214 13.050 ( -0.184 0.932 0.932) 1.331 13.055 ( -0.402 1.080 1.080) 1.579 13.181 ( -0.648 -0.976 -0.976) 1.525 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 5.714 9.181 9.181) 14.186 1.786 ( 7.090 13.863 13.863) 20.848 2.230 ( -4.567 -2.402 -2.402) 5.692 2.274 ( -4.029 -3.079 -3.079) 5.933 2.768 ( 0.631 -1.930 -1.930) 2.802 2.873 ( 4.860 3.963 3.963) 7.418 3.983 ( 0.001 2.885 2.885) 4.079 4.004 ( 0.014 3.888 3.888) 5.499 4.993 ( 19.518 -0.085 -0.085) 19.519 5.602 ( -16.665 -1.289 -1.289) 16.765 6.353 ( -0.094 -3.263 -3.263) 4.616 6.422 ( -0.249 0.010 0.010) 0.249 6.937 ( -0.406 -0.331 -0.331) 0.620 6.939 ( -0.298 -0.407 -0.407) 0.648 7.269 ( 2.029 -2.430 -2.430) 3.990 7.574 ( 0.110 0.007 0.007) 0.111 7.580 ( 0.495 0.793 0.793) 1.226 7.750 ( 3.873 0.827 0.827) 4.045 7.867 ( -3.394 1.640 1.640) 4.111 7.901 ( -1.213 0.899 0.899) 1.757 12.195 ( 0.023 0.157 0.157) 0.223 13.047 ( -0.072 1.113 1.113) 1.576 13.048 ( -0.166 1.152 1.152) 1.637 13.172 ( -0.251 -0.424 -0.424) 0.650 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 10.167 10.167 16.895) 22.185 1.636 ( 10.269 10.269 2.002) 14.660 2.255 ( 16.279 16.279 6.967) 24.053 2.450 ( -3.799 -3.799 -5.154) 7.445 2.649 ( 1.182 1.182 3.565) 3.937 2.692 ( 0.747 0.747 0.308) 1.101 4.007 ( 0.829 0.829 4.705) 4.848 4.136 ( 5.092 5.092 0.232) 7.205 4.240 ( 7.579 7.579 1.129) 10.778 6.134 ( -7.148 -7.148 0.149) 10.110 6.278 ( -2.919 -2.919 -4.161) 5.861 6.443 ( 0.159 0.159 -0.845) 0.875 6.934 ( -2.704 -2.704 2.148) 4.386 7.036 ( 0.633 0.633 -2.200) 2.375 7.084 ( 0.991 0.991 -2.444) 2.818 7.554 ( 1.132 1.132 0.961) 1.867 7.562 ( 1.475 1.475 0.665) 2.189 7.631 ( 3.624 3.624 2.163) 5.564 7.971 ( -1.789 -1.789 0.377) 2.557 7.986 ( -1.121 -1.121 -0.314) 1.616 12.196 ( 0.115 0.115 0.196) 0.254 13.061 ( 0.266 0.266 1.372) 1.423 13.084 ( 0.841 0.841 0.316) 1.231 13.168 ( -1.059 -1.059 -0.933) 1.764 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 9.280 9.082 12.119) 17.761 1.785 ( 6.034 0.742 2.001) 6.400 2.339 ( -5.730 2.204 -2.998) 6.833 2.446 ( 0.087 9.148 -0.588) 9.168 2.708 ( 1.596 -0.271 2.084) 2.639 2.789 ( 10.324 3.715 4.876) 12.007 4.022 ( 0.624 1.680 4.477) 4.823 4.166 ( 0.175 11.471 1.138) 11.529 4.554 ( 20.174 0.682 0.578) 20.194 5.905 ( -14.615 -3.440 -0.493) 15.022 6.243 ( -0.949 -7.158 -2.870) 7.770 6.442 ( -0.197 0.779 -1.728) 1.906 6.888 ( -1.706 -3.414 2.195) 4.402 7.016 ( -1.175 3.661 -2.641) 4.664 7.151 ( 3.916 -2.192 -2.544) 5.159 7.569 ( 0.140 0.252 0.263) 0.390 7.586 ( 0.928 0.736 -0.746) 1.400 7.707 ( 3.549 2.596 2.503) 5.060 7.934 ( -1.683 -0.304 1.784) 2.471 7.958 ( -1.515 0.689 0.568) 1.758 12.198 ( 0.082 0.194 0.250) 0.327 13.066 ( 0.237 0.855 1.462) 1.710 13.090 ( -0.131 1.919 0.616) 2.019 13.159 ( 0.054 -0.996 -0.320) 1.047 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 3.181 2.396 9.153) 9.982 1.919 ( 6.155 -4.782 2.024) 8.052 2.209 ( -5.732 4.981 -1.919) 7.833 2.414 ( -1.461 13.196 -1.340) 13.344 2.728 ( 0.479 -0.573 1.588) 1.755 2.952 ( 4.167 3.343 4.233) 6.816 4.031 ( 0.237 2.143 4.322) 4.830 4.167 ( -0.000 11.833 1.635) 11.946 4.991 ( 19.690 -0.036 0.456) 19.695 5.563 ( -16.802 -2.464 -0.860) 17.004 6.231 ( -0.309 -8.364 -2.149) 8.641 6.438 ( -0.170 1.128 -2.181) 2.461 6.865 ( -0.514 -3.847 2.141) 4.432 7.000 ( -0.374 3.785 -2.900) 4.783 7.216 ( 1.917 -2.466 -2.635) 4.086 7.563 ( -0.377 -0.508 -0.567) 0.849 7.600 ( 0.343 0.309 -1.499) 1.569 7.767 ( 1.890 0.809 2.721) 3.410 7.907 ( -0.890 2.045 2.512) 3.359 7.930 ( -0.886 1.720 1.535) 2.469 12.200 ( 0.028 0.227 0.256) 0.344 13.070 ( 0.102 1.258 1.464) 1.933 13.086 ( -0.136 2.117 0.871) 2.293 13.162 ( 0.117 -0.425 0.098) 0.451 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -6.278 -6.278 1.250) 8.966 1.818 ( 9.400 9.400 8.779) 15.931 2.343 ( -1.534 -1.534 -10.045) 10.277 2.541 ( -1.049 -1.049 0.866) 1.718 2.828 ( 6.317 6.317 5.702) 10.598 2.861 ( 6.456 6.456 5.297) 10.555 4.052 ( 1.183 1.183 4.326) 4.638 4.420 ( 8.859 8.859 0.472) 12.537 4.632 ( 10.883 10.883 1.314) 15.446 5.777 ( -9.993 -9.993 0.131) 14.133 6.098 ( -5.767 -5.767 -2.855) 8.641 6.455 ( 0.384 0.384 -2.741) 2.794 6.826 ( -2.384 -2.384 2.267) 4.063 7.084 ( 1.631 1.631 -2.695) 3.547 7.127 ( 1.000 1.000 -2.979) 3.298 7.571 ( -0.210 -0.210 -0.508) 0.588 7.588 ( -0.364 -0.364 -2.715) 2.764 7.756 ( 2.044 2.044 4.095) 5.013 7.934 ( 0.336 0.336 2.686) 2.728 7.967 ( 0.129 0.129 1.414) 1.426 12.202 ( 0.142 0.142 0.309) 0.368 13.083 ( 0.761 0.761 1.503) 1.849 13.123 ( 0.960 0.960 0.770) 1.561 13.147 ( -0.018 -0.018 0.296) 0.298 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -2.983 -12.386 1.573) 12.837 1.994 ( 6.393 8.197 6.929) 12.493 2.279 ( -3.710 2.215 -9.743) 10.658 2.516 ( -0.696 -3.534 -0.377) 3.621 2.868 ( 0.634 11.224 5.786) 12.644 3.006 ( 3.879 1.929 4.632) 6.342 4.069 ( 0.419 1.447 4.228) 4.488 4.487 ( 0.639 18.624 0.955) 18.659 4.993 ( 18.955 0.397 1.037) 18.988 5.494 ( -15.836 -4.775 -0.226) 16.541 6.027 ( -1.482 -10.753 -2.225) 11.080 6.459 ( 0.033 0.785 -3.168) 3.264 6.794 ( -0.767 -2.866 2.249) 3.723 7.084 ( -0.298 4.098 -3.040) 5.111 7.174 ( 1.798 -1.484 -2.988) 3.790 7.556 ( -0.755 -0.189 -1.727) 1.894 7.585 ( 0.035 -1.553 -3.048) 3.421 7.786 ( 0.756 0.988 5.489) 5.628 7.946 ( 0.700 1.687 2.602) 3.179 7.963 ( -0.472 1.278 2.041) 2.454 12.204 ( 0.049 0.187 0.319) 0.373 13.095 ( 0.305 1.080 1.506) 1.878 13.128 ( -0.041 1.790 0.948) 2.026 13.156 ( 0.437 -0.165 0.649) 0.800 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -5.656 -5.656 1.565) 8.151 2.163 ( 7.269 7.269 3.799) 10.959 2.301 ( -0.535 -0.535 -11.476) 11.501 2.410 ( -4.738 -4.738 2.410) 7.121 3.027 ( 2.621 2.621 4.933) 6.170 3.034 ( 1.958 1.958 4.875) 5.607 4.089 ( 0.496 0.496 4.167) 4.226 4.847 ( 11.400 11.400 0.290) 16.124 5.042 ( 7.358 7.358 1.596) 10.527 5.332 ( -11.413 -11.413 0.426) 16.146 5.845 ( -5.245 -5.245 -2.457) 7.814 6.468 ( 0.199 0.199 -3.593) 3.604 6.754 ( -0.970 -0.970 2.294) 2.673 7.149 ( 1.133 1.133 -3.180) 3.561 7.157 ( 0.404 0.404 -3.233) 3.283 7.550 ( -0.910 -0.910 -4.558) 4.736 7.556 ( -0.288 -0.288 -1.266) 1.330 7.802 ( 0.453 0.453 6.820) 6.850 7.973 ( 0.823 0.823 2.484) 2.743 7.979 ( 0.248 0.248 2.315) 2.341 12.207 ( 0.070 0.070 0.334) 0.349 13.111 ( 0.413 0.413 1.531) 1.638 13.153 ( 0.439 0.439 1.028) 1.201 13.155 ( 0.243 0.243 0.983) 1.041 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 6.465 6.465 6.465) 11.197 1.696 ( 6.465 6.465 6.465) 11.197 2.338 ( -5.692 -5.692 -5.692) 9.858 2.486 ( 13.075 13.075 13.075) 22.647 2.712 ( 2.639 2.639 2.639) 4.571 2.712 ( 2.639 2.639 2.639) 4.571 4.142 ( 3.649 3.649 3.649) 6.320 4.142 ( 3.649 3.649 3.649) 6.320 4.297 ( 6.292 6.292 6.292) 10.898 6.137 ( -4.732 -4.732 -4.732) 8.196 6.137 ( -4.732 -4.732 -4.732) 8.196 6.426 ( -0.826 -0.826 -0.826) 1.431 6.985 ( -0.580 -0.580 -0.580) 1.004 6.985 ( -0.580 -0.580 -0.580) 1.004 7.037 ( -0.524 -0.524 -0.524) 0.908 7.569 ( 0.178 0.178 0.178) 0.308 7.569 ( 0.178 0.178 0.178) 0.308 7.697 ( 3.840 3.840 3.840) 6.650 7.978 ( -0.090 -0.090 -0.090) 0.155 7.978 ( -0.090 -0.090 -0.090) 0.155 12.201 ( 0.215 0.215 0.215) 0.372 13.092 ( 0.944 0.944 0.944) 1.635 13.092 ( 0.944 0.944 0.944) 1.635 13.151 ( -0.523 -0.523 -0.523) 0.906 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 4.950 4.164 4.164) 7.693 1.814 ( 3.435 -0.872 -0.872) 3.649 2.218 ( -5.888 -5.970 -5.970) 10.293 2.610 ( 0.382 12.293 12.293) 17.389 2.750 ( 1.316 3.432 3.432) 5.028 2.885 ( 10.772 3.976 3.976) 12.151 4.150 ( 0.345 5.477 5.477) 7.753 4.218 ( 1.463 6.444 6.444) 9.230 4.574 ( 19.252 1.705 1.705) 19.403 5.884 ( -15.002 -1.895 -1.895) 15.240 6.139 ( 0.036 -7.156 -7.156) 10.120 6.408 ( -0.824 -1.342 -1.342) 2.068 6.942 ( -1.528 0.032 0.032) 1.528 6.959 ( -1.834 0.318 0.318) 1.888 7.092 ( 3.752 -2.803 -2.803) 5.458 7.559 ( -1.049 -0.955 -0.955) 1.710 7.571 ( 0.137 -0.848 -0.848) 1.208 7.776 ( 3.547 3.786 3.786) 6.422 7.973 ( -0.169 1.393 1.393) 1.977 7.975 ( -0.461 1.387 1.387) 2.015 12.204 ( 0.122 0.294 0.294) 0.434 13.102 ( 0.436 1.547 1.547) 2.230 13.109 ( 0.224 1.462 1.462) 2.080 13.154 ( 0.684 -0.150 -0.150) 0.716 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 1.139 -5.533 -5.533) 7.908 1.886 ( 3.890 0.454 0.454) 3.943 2.107 ( -4.163 -4.570 -4.570) 7.688 2.600 ( -0.554 14.154 14.154) 20.025 2.768 ( 0.398 3.618 3.618) 5.133 3.037 ( 3.693 3.723 3.723) 6.431 4.155 ( 0.141 5.583 5.583) 7.897 4.235 ( 0.342 7.325 7.325) 10.365 5.004 ( 19.925 0.706 0.706) 19.950 5.537 ( -17.296 -1.696 -1.696) 17.461 6.139 ( -0.017 -7.114 -7.114) 10.061 6.395 ( -0.384 -1.532 -1.532) 2.200 6.922 ( -0.462 -0.203 -0.203) 0.544 6.933 ( -0.647 0.164 0.164) 0.688 7.154 ( 1.846 -2.972 -2.972) 4.591 7.536 ( -0.849 -1.618 -1.618) 2.441 7.574 ( 0.072 -1.383 -1.383) 1.958 7.833 ( 1.697 3.419 3.419) 5.125 7.963 ( -0.575 2.589 2.589) 3.706 7.971 ( -0.035 2.228 2.228) 3.151 12.206 ( 0.033 0.327 0.327) 0.464 13.109 ( 0.174 1.792 1.792) 2.541 13.110 ( 0.011 1.741 1.741) 2.463 13.166 ( 0.376 0.314 0.314) 0.581 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -5.906 -5.906 1.683) 8.521 1.872 ( 3.741 3.741 -3.926) 6.589 2.119 ( -3.940 -3.940 -11.095) 12.416 2.719 ( 0.726 0.726 14.772) 14.808 2.932 ( 6.392 6.392 4.188) 9.962 2.960 ( 6.729 6.729 4.060) 10.346 4.198 ( 1.120 1.120 10.103) 10.226 4.432 ( 8.891 8.891 0.630) 12.590 4.671 ( 10.767 10.767 2.608) 15.449 5.781 ( -9.918 -9.918 0.212) 14.028 5.996 ( -4.797 -4.797 -7.418) 10.053 6.387 ( -0.781 -0.781 -3.425) 3.599 6.890 ( -2.328 -2.328 3.711) 4.961 7.020 ( 1.275 1.275 -3.228) 3.698 7.055 ( 0.723 0.723 -3.603) 3.745 7.537 ( -1.493 -1.493 -2.028) 2.927 7.549 ( -0.863 -0.863 -1.659) 2.059 7.850 ( 3.179 3.179 4.645) 6.465 7.994 ( 0.866 0.866 2.741) 3.002 8.003 ( 0.922 0.922 1.917) 2.319 12.209 ( 0.182 0.182 0.368) 0.449 13.124 ( 0.826 0.826 2.244) 2.530 13.143 ( 1.208 1.208 1.186) 2.080 13.156 ( 0.616 0.616 0.640) 1.082 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -2.808 -12.432 2.036) 12.907 1.945 ( 2.982 2.639 -10.647) 11.367 2.048 ( -2.817 -1.865 -11.277) 11.772 2.722 ( -0.068 0.653 16.900) 16.913 2.972 ( 0.692 11.411 4.174) 12.170 3.099 ( 3.514 2.224 4.000) 5.770 4.213 ( 0.357 1.493 10.084) 10.200 4.513 ( 1.059 17.544 1.561) 17.645 5.021 ( 19.054 1.095 1.500) 19.144 5.487 ( -16.665 -3.683 -0.475) 17.073 5.949 ( -0.777 -10.636 -5.683) 12.084 6.376 ( -0.312 -0.526 -4.438) 4.480 6.857 ( -0.788 -2.775 3.748) 4.730 7.010 ( -0.530 3.930 -3.796) 5.490 7.103 ( 1.759 -1.953 -3.604) 4.460 7.505 ( -1.092 -1.445 -2.376) 2.988 7.540 ( -0.162 -1.634 -2.119) 2.681 7.897 ( 1.299 2.691 5.159) 5.962 8.007 ( 0.390 1.707 2.953) 3.433 8.013 ( 0.105 1.647 2.555) 3.042 12.212 ( 0.054 0.227 0.395) 0.459 13.136 ( 0.315 1.148 2.317) 2.605 13.153 ( 0.159 1.907 1.455) 2.404 13.175 ( 0.603 0.436 1.084) 1.315 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -5.528 -5.528 2.329) 8.158 1.989 ( 1.626 1.626 -14.039) 14.226 2.018 ( -1.187 -1.187 -15.112) 15.205 2.722 ( -0.157 -0.157 19.641) 19.642 3.125 ( 2.470 2.470 4.152) 5.426 3.131 ( 1.885 1.885 4.127) 4.913 4.233 ( 0.467 0.467 10.220) 10.242 4.851 ( 10.863 10.863 0.091) 15.362 5.084 ( 7.653 7.653 2.254) 11.055 5.346 ( -10.857 -10.857 0.860) 15.378 5.766 ( -5.235 -5.235 -5.412) 9.170 6.369 ( -0.170 -0.170 -5.733) 5.738 6.818 ( -0.963 -0.963 3.791) 4.028 7.072 ( 0.915 0.915 -3.943) 4.150 7.078 ( 0.322 0.322 -4.028) 4.054 7.476 ( -1.058 -1.058 -2.667) 3.058 7.518 ( -0.449 -0.449 -2.337) 2.422 7.937 ( 1.007 1.007 6.051) 6.216 8.032 ( 0.695 0.695 2.950) 3.110 8.035 ( 0.455 0.455 2.807) 2.880 12.215 ( 0.075 0.075 0.416) 0.430 13.153 ( 0.442 0.442 2.396) 2.476 13.181 ( 0.525 0.525 1.581) 1.747 13.182 ( 0.436 0.436 1.531) 1.650 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -3.403 -3.403 -3.403) 5.895 1.742 ( -3.403 -3.403 -3.403) 5.895 1.918 ( -7.523 -7.523 -7.523) 13.030 2.998 ( 5.171 5.171 5.171) 8.956 2.998 ( 5.171 5.171 5.171) 8.956 3.035 ( 5.384 5.384 5.384) 9.326 4.444 ( 6.056 6.056 6.056) 10.489 4.444 ( 6.056 6.056 6.056) 10.489 4.764 ( 8.124 8.124 8.124) 14.071 5.785 ( -6.467 -6.467 -6.467) 11.201 5.785 ( -6.467 -6.467 -6.467) 11.201 6.327 ( -2.306 -2.306 -2.306) 3.993 6.962 ( -0.160 -0.160 -0.160) 0.278 6.962 ( -0.160 -0.160 -0.160) 0.278 6.998 ( -0.666 -0.666 -0.666) 1.154 7.506 ( -1.651 -1.651 -1.651) 2.859 7.506 ( -1.651 -1.651 -1.651) 2.859 7.936 ( 3.592 3.592 3.592) 6.222 8.039 ( 1.514 1.514 1.514) 2.623 8.039 ( 1.514 1.514 1.514) 2.623 12.216 ( 0.230 0.230 0.230) 0.399 13.167 ( 1.343 1.343 1.343) 2.325 13.167 ( 1.343 1.343 1.343) 2.325 13.172 ( 1.009 1.009 1.009) 1.748 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -2.963 -4.777 -4.777) 7.377 1.709 ( -2.096 -6.167 -6.167) 8.969 1.841 ( -0.818 -8.651 -8.651) 12.262 3.027 ( 0.681 6.795 6.795) 9.634 3.046 ( 0.693 7.273 7.273) 10.309 3.164 ( 3.413 2.347 2.347) 4.761 4.451 ( 0.165 8.782 8.782) 12.421 4.582 ( 2.379 8.763 8.763) 12.619 5.054 ( 17.836 1.834 1.834) 18.023 5.468 ( -16.988 -1.713 -1.713) 17.160 5.788 ( 0.060 -9.676 -9.676) 13.684 6.295 ( -0.802 -3.135 -3.135) 4.505 6.931 ( -0.757 0.614 0.614) 1.152 6.948 ( -0.810 0.464 0.464) 1.042 7.038 ( 1.708 -2.516 -2.516) 3.946 7.467 ( -1.225 -1.532 -1.532) 2.489 7.493 ( -0.287 -2.158 -2.158) 3.066 7.990 ( 1.444 3.662 3.662) 5.377 8.058 ( 0.378 1.923 1.923) 2.745 8.059 ( 0.515 1.860 1.860) 2.681 12.219 ( 0.069 0.262 0.262) 0.377 13.182 ( 0.328 1.648 1.648) 2.354 13.183 ( 0.415 1.673 1.673) 2.403 13.197 ( 0.742 1.038 1.038) 1.645 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -5.374 -5.374 1.975) 7.852 1.698 ( -0.525 -0.525 -13.138) 13.159 1.716 ( -2.326 -2.326 -13.368) 13.767 3.064 ( 0.654 0.654 12.412) 12.446 3.192 ( 2.439 2.439 2.372) 4.187 3.198 ( 1.879 1.879 2.366) 3.558 4.513 ( 0.662 0.662 16.534) 16.561 4.850 ( 10.046 10.046 -0.195) 14.208 5.129 ( 7.577 7.577 2.078) 10.916 5.365 ( -10.036 -10.036 0.881) 14.221 5.615 ( -4.601 -4.601 -9.516) 11.528 6.252 ( -1.039 -1.039 -5.143) 5.349 6.900 ( -0.953 -0.953 3.840) 4.069 7.000 ( 0.687 0.687 -2.835) 2.997 7.005 ( 0.230 0.230 -2.896) 2.915 7.437 ( -1.077 -1.077 -1.246) 1.968 7.465 ( -0.552 -0.552 -2.642) 2.755 8.042 ( 1.361 1.361 4.106) 4.535 8.085 ( 0.646 0.646 2.053) 2.247 8.085 ( 0.607 0.607 1.985) 2.162 12.222 ( 0.084 0.084 0.280) 0.304 13.201 ( 0.501 0.501 2.151) 2.264 13.213 ( 0.620 0.620 1.378) 1.633 13.213 ( 0.622 0.622 1.385) 1.640 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -3.057 -3.057 -3.057) 5.295 1.495 ( -3.057 -3.057 -3.057) 5.295 1.515 ( -4.303 -4.303 -4.303) 7.453 3.224 ( 1.881 1.881 1.881) 3.257 3.224 ( 1.881 1.881 1.881) 3.257 3.231 ( 1.415 1.415 1.415) 2.450 4.846 ( 6.263 6.263 6.263) 10.847 4.846 ( 6.263 6.263 6.263) 10.847 5.182 ( 4.371 4.371 4.371) 7.570 5.378 ( -6.184 -6.184 -6.184) 10.710 5.378 ( -6.184 -6.184 -6.184) 10.710 6.176 ( -1.985 -1.985 -1.985) 3.438 6.960 ( 0.037 0.037 0.037) 0.065 6.960 ( 0.037 0.037 0.037) 0.065 6.966 ( -0.301 -0.301 -0.301) 0.521 7.421 ( -0.835 -0.835 -0.835) 1.447 7.421 ( -0.835 -0.835 -0.835) 1.447 8.101 ( 1.479 1.479 1.479) 2.561 8.113 ( 0.685 0.685 0.685) 1.186 8.113 ( 0.685 0.685 0.685) 1.186 12.226 ( 0.091 0.091 0.091) 0.157 13.233 ( 0.671 0.671 0.671) 1.162 13.234 ( 0.643 0.643 0.643) 1.113 13.234 ( 0.643 0.643 0.643) 1.113 =================== 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 2494.772 2494.772 2494.772 -0.000 -0.000 0.000 3/17496 20.0 544.337 544.337 544.337 -0.000 -0.000 0.000 3/17496 30.0 238.119 238.119 238.119 -0.000 -0.000 0.000 3/17496 40.0 137.347 137.347 137.347 -0.000 -0.000 0.000 3/17496 50.0 87.311 87.311 87.311 -0.000 0.000 0.000 3/17496 60.0 60.018 60.018 60.018 -0.000 0.000 0.000 3/17496 70.0 44.248 44.248 44.248 -0.000 0.000 0.000 3/17496 80.0 34.504 34.504 34.504 -0.000 0.000 0.000 3/17496 90.0 28.086 28.086 28.086 -0.000 0.000 0.000 3/17496 100.0 23.618 23.618 23.618 -0.000 0.000 0.000 3/17496 110.0 20.361 20.361 20.361 -0.000 0.000 0.000 3/17496 120.0 17.897 17.897 17.897 -0.000 0.000 0.000 3/17496 130.0 15.973 15.973 15.973 -0.000 0.000 0.000 3/17496 140.0 14.432 14.432 14.432 -0.000 0.000 0.000 3/17496 150.0 13.171 13.171 13.171 -0.000 0.000 0.000 3/17496 160.0 12.120 12.120 12.120 -0.000 0.000 0.000 3/17496 170.0 11.230 11.230 11.230 -0.000 0.000 0.000 3/17496 180.0 10.468 10.468 10.468 -0.000 0.000 0.000 3/17496 190.0 9.806 9.806 9.806 -0.000 0.000 0.000 3/17496 200.0 9.227 9.227 9.227 0.000 0.000 0.000 3/17496 210.0 8.715 8.715 8.715 0.000 0.000 0.000 3/17496 220.0 8.259 8.259 8.259 0.000 0.000 0.000 3/17496 230.0 7.851 7.851 7.851 0.000 0.000 0.000 3/17496 240.0 7.483 7.483 7.483 0.000 0.000 0.000 3/17496 250.0 7.149 7.149 7.149 0.000 0.000 0.000 3/17496 260.0 6.844 6.844 6.844 0.000 0.000 0.000 3/17496 270.0 6.566 6.566 6.566 0.000 0.000 0.000 3/17496 280.0 6.310 6.310 6.310 0.000 0.000 0.000 3/17496 290.0 6.073 6.073 6.073 0.000 0.000 0.000 3/17496 300.0 5.855 5.855 5.855 0.000 0.000 0.000 3/17496 310.0 5.652 5.652 5.652 0.000 0.000 0.000 3/17496 320.0 5.463 5.463 5.463 0.000 0.000 0.000 3/17496 330.0 5.287 5.287 5.287 0.000 0.000 0.000 3/17496 340.0 5.122 5.122 5.122 0.000 0.000 0.000 3/17496 350.0 4.968 4.968 4.968 0.000 0.000 0.000 3/17496 360.0 4.822 4.822 4.822 0.000 0.000 0.000 3/17496 370.0 4.685 4.685 4.685 0.000 0.000 0.000 3/17496 380.0 4.556 4.556 4.556 0.000 0.000 0.000 3/17496 390.0 4.434 4.434 4.434 0.000 0.000 0.000 3/17496 400.0 4.319 4.319 4.319 0.000 0.000 0.000 3/17496 410.0 4.209 4.209 4.209 0.000 0.000 0.000 3/17496 420.0 4.105 4.105 4.105 0.000 0.000 0.000 3/17496 430.0 4.006 4.006 4.006 0.000 0.000 0.000 3/17496 440.0 3.912 3.912 3.912 0.000 0.000 0.000 3/17496 450.0 3.822 3.822 3.822 0.000 0.000 0.000 3/17496 460.0 3.737 3.737 3.737 0.000 0.000 0.000 3/17496 470.0 3.655 3.655 3.655 0.000 0.000 0.000 3/17496 480.0 3.577 3.577 3.577 0.000 0.000 0.000 3/17496 490.0 3.502 3.502 3.502 0.000 0.000 0.000 3/17496 500.0 3.430 3.430 3.430 0.000 0.000 0.000 3/17496 510.0 3.361 3.361 3.361 0.000 0.000 0.000 3/17496 520.0 3.295 3.295 3.295 0.000 0.000 0.000 3/17496 530.0 3.232 3.232 3.232 0.000 0.000 0.000 3/17496 540.0 3.171 3.171 3.171 0.000 0.000 0.000 3/17496 550.0 3.112 3.112 3.112 0.000 0.000 0.000 3/17496 560.0 3.055 3.055 3.055 0.000 0.000 0.000 3/17496 570.0 3.001 3.001 3.001 0.000 0.000 0.000 3/17496 580.0 2.948 2.948 2.948 0.000 0.000 0.000 3/17496 590.0 2.897 2.897 2.897 0.000 0.000 0.000 3/17496 600.0 2.848 2.848 2.848 0.000 0.000 0.000 3/17496 610.0 2.801 2.801 2.801 0.000 0.000 0.000 3/17496 620.0 2.755 2.755 2.755 0.000 0.000 0.000 3/17496 630.0 2.710 2.710 2.710 0.000 0.000 0.000 3/17496 640.0 2.668 2.668 2.668 0.000 0.000 0.000 3/17496 650.0 2.626 2.626 2.626 0.000 0.000 0.000 3/17496 660.0 2.586 2.586 2.586 0.000 0.000 0.000 3/17496 670.0 2.547 2.547 2.547 0.000 0.000 0.000 3/17496 680.0 2.509 2.509 2.509 0.000 0.000 0.000 3/17496 690.0 2.472 2.472 2.472 0.000 0.000 0.000 3/17496 700.0 2.436 2.436 2.436 0.000 0.000 0.000 3/17496 710.0 2.402 2.402 2.402 0.000 0.000 0.000 3/17496 720.0 2.368 2.368 2.368 0.000 0.000 0.000 3/17496 730.0 2.335 2.335 2.335 0.000 0.000 0.000 3/17496 740.0 2.303 2.303 2.303 0.000 0.000 0.000 3/17496 750.0 2.272 2.272 2.272 0.000 0.000 0.000 3/17496 760.0 2.242 2.242 2.242 0.000 0.000 0.000 3/17496 770.0 2.213 2.213 2.213 0.000 0.000 0.000 3/17496 780.0 2.184 2.184 2.184 0.000 0.000 0.000 3/17496 790.0 2.156 2.156 2.156 0.000 0.000 0.000 3/17496 800.0 2.129 2.129 2.129 0.000 0.000 0.000 3/17496 810.0 2.103 2.103 2.103 0.000 0.000 0.000 3/17496 820.0 2.077 2.077 2.077 0.000 0.000 0.000 3/17496 830.0 2.052 2.052 2.052 0.000 0.000 0.000 3/17496 840.0 2.027 2.027 2.027 0.000 0.000 0.000 3/17496 850.0 2.003 2.003 2.003 0.000 0.000 0.000 3/17496 860.0 1.980 1.980 1.980 0.000 0.000 0.000 3/17496 870.0 1.957 1.957 1.957 0.000 0.000 0.000 3/17496 880.0 1.935 1.935 1.935 0.000 0.000 0.000 3/17496 890.0 1.913 1.913 1.913 0.000 0.000 0.000 3/17496 900.0 1.891 1.891 1.891 0.000 0.000 0.000 3/17496 910.0 1.870 1.870 1.870 0.000 0.000 0.000 3/17496 920.0 1.850 1.850 1.850 0.000 0.000 0.000 3/17496 930.0 1.830 1.830 1.830 0.000 0.000 0.000 3/17496 940.0 1.810 1.810 1.810 0.000 0.000 0.000 3/17496 950.0 1.791 1.791 1.791 0.000 0.000 0.000 3/17496 960.0 1.773 1.773 1.773 0.000 0.000 0.000 3/17496 970.0 1.754 1.754 1.754 0.000 0.000 0.000 3/17496 980.0 1.736 1.736 1.736 0.000 0.000 0.000 3/17496 990.0 1.719 1.719 1.719 0.000 0.000 0.000 3/17496 1000.0 1.701 1.701 1.701 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 20:58:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|