----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:40:34]------------------------- 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 6.015128069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.015128069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.015128069999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 *4 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 *5 S 0.21828145309545 0.21828145309545 0.21828145309545 32.065 6 S 0.21828145309545 0.78171854690454 0.78171854690454 32.065 7 S 0.78171854690454 0.21828145309545 0.78171854690454 32.065 8 S 0.78171854690454 0.78171854690454 0.21828145309545 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.015128069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.015128069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.015128069999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 *4 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 4 *5 S 0.21828145309545 0.21828145309545 0.21828145309545 32.065 > 5 6 S 0.21828145309545 0.78171854690454 0.78171854690454 32.065 > 6 7 S 0.78171854690454 0.21828145309545 0.78171854690454 32.065 > 7 8 S 0.78171854690454 0.78171854690454 0.21828145309545 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.030256139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.030256139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.030256139999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 2 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 2 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 2 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 2 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 3 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 3 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 3 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 3 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 3 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 3 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 3 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 3 *25 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 4 26 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 4 27 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 4 28 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 4 29 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 4 30 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 4 31 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 4 32 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 4 *33 S 0.10914072654773 0.10914072654773 0.10914072654773 32.065 > 5 34 S 0.60914072654773 0.10914072654773 0.10914072654773 32.065 > 5 35 S 0.10914072654773 0.60914072654773 0.10914072654773 32.065 > 5 36 S 0.60914072654773 0.60914072654773 0.10914072654773 32.065 > 5 37 S 0.10914072654773 0.10914072654773 0.60914072654773 32.065 > 5 38 S 0.60914072654773 0.10914072654773 0.60914072654773 32.065 > 5 39 S 0.10914072654773 0.60914072654773 0.60914072654773 32.065 > 5 40 S 0.60914072654773 0.60914072654773 0.60914072654773 32.065 > 5 41 S 0.10914072654773 0.39085927345227 0.39085927345227 32.065 > 6 42 S 0.60914072654773 0.39085927345227 0.39085927345227 32.065 > 6 43 S 0.10914072654773 0.89085927345227 0.39085927345227 32.065 > 6 44 S 0.60914072654773 0.89085927345227 0.39085927345227 32.065 > 6 45 S 0.10914072654773 0.39085927345227 0.89085927345227 32.065 > 6 46 S 0.60914072654773 0.39085927345227 0.89085927345227 32.065 > 6 47 S 0.10914072654773 0.89085927345227 0.89085927345227 32.065 > 6 48 S 0.60914072654773 0.89085927345227 0.89085927345227 32.065 > 6 49 S 0.39085927345227 0.10914072654773 0.39085927345227 32.065 > 7 50 S 0.89085927345227 0.10914072654773 0.39085927345227 32.065 > 7 51 S 0.39085927345227 0.60914072654773 0.39085927345227 32.065 > 7 52 S 0.89085927345227 0.60914072654773 0.39085927345227 32.065 > 7 53 S 0.39085927345227 0.10914072654773 0.89085927345227 32.065 > 7 54 S 0.89085927345227 0.10914072654773 0.89085927345227 32.065 > 7 55 S 0.39085927345227 0.60914072654773 0.89085927345227 32.065 > 7 56 S 0.89085927345227 0.60914072654773 0.89085927345227 32.065 > 7 57 S 0.39085927345227 0.39085927345227 0.10914072654773 32.065 > 8 58 S 0.89085927345227 0.39085927345227 0.10914072654773 32.065 > 8 59 S 0.39085927345227 0.89085927345227 0.10914072654773 32.065 > 8 60 S 0.89085927345227 0.89085927345227 0.10914072654773 32.065 > 8 61 S 0.39085927345227 0.39085927345227 0.60914072654773 32.065 > 8 62 S 0.89085927345227 0.39085927345227 0.60914072654773 32.065 > 8 63 S 0.39085927345227 0.89085927345227 0.60914072654773 32.065 > 8 64 S 0.89085927345227 0.89085927345227 0.60914072654773 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 -------------------------- Born effective charges -------------------------- 1 Li 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 2 Li 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 3 Li 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 4 Nb 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 5 S -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 6 S -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 7 S -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 8 S -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:40:36]------------------------- 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 6.015128069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.015128069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.015128069999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 5 S 0.21828145309545 0.21828145309545 0.21828145309545 32.065 6 S 0.21828145309545 0.78171854690454 0.78171854690454 32.065 7 S 0.78171854690454 0.21828145309545 0.78171854690454 32.065 8 S 0.78171854690454 0.78171854690454 0.21828145309545 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.030256139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.030256139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.030256139999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 17 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 17 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 25 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 25 26 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 25 27 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 25 28 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 25 29 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 25 30 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 25 31 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 25 32 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 25 33 S 0.10914072654773 0.10914072654773 0.10914072654773 32.065 > 33 34 S 0.60914072654773 0.10914072654773 0.10914072654773 32.065 > 33 35 S 0.10914072654773 0.60914072654773 0.10914072654773 32.065 > 33 36 S 0.60914072654773 0.60914072654773 0.10914072654773 32.065 > 33 37 S 0.10914072654773 0.10914072654773 0.60914072654773 32.065 > 33 38 S 0.60914072654773 0.10914072654773 0.60914072654773 32.065 > 33 39 S 0.10914072654773 0.60914072654773 0.60914072654773 32.065 > 33 40 S 0.60914072654773 0.60914072654773 0.60914072654773 32.065 > 33 41 S 0.10914072654773 0.39085927345227 0.39085927345227 32.065 > 41 42 S 0.60914072654773 0.39085927345227 0.39085927345227 32.065 > 41 43 S 0.10914072654773 0.89085927345227 0.39085927345227 32.065 > 41 44 S 0.60914072654773 0.89085927345227 0.39085927345227 32.065 > 41 45 S 0.10914072654773 0.39085927345227 0.89085927345227 32.065 > 41 46 S 0.60914072654773 0.39085927345227 0.89085927345227 32.065 > 41 47 S 0.10914072654773 0.89085927345227 0.89085927345227 32.065 > 41 48 S 0.60914072654773 0.89085927345227 0.89085927345227 32.065 > 41 49 S 0.39085927345227 0.10914072654773 0.39085927345227 32.065 > 49 50 S 0.89085927345227 0.10914072654773 0.39085927345227 32.065 > 49 51 S 0.39085927345227 0.60914072654773 0.39085927345227 32.065 > 49 52 S 0.89085927345227 0.60914072654773 0.39085927345227 32.065 > 49 53 S 0.39085927345227 0.10914072654773 0.89085927345227 32.065 > 49 54 S 0.89085927345227 0.10914072654773 0.89085927345227 32.065 > 49 55 S 0.39085927345227 0.60914072654773 0.89085927345227 32.065 > 49 56 S 0.89085927345227 0.60914072654773 0.89085927345227 32.065 > 49 57 S 0.39085927345227 0.39085927345227 0.10914072654773 32.065 > 57 58 S 0.89085927345227 0.39085927345227 0.10914072654773 32.065 > 57 59 S 0.39085927345227 0.89085927345227 0.10914072654773 32.065 > 57 60 S 0.89085927345227 0.89085927345227 0.10914072654773 32.065 > 57 61 S 0.39085927345227 0.39085927345227 0.60914072654773 32.065 > 57 62 S 0.89085927345227 0.39085927345227 0.60914072654773 32.065 > 57 63 S 0.39085927345227 0.89085927345227 0.60914072654773 32.065 > 57 64 S 0.89085927345227 0.89085927345227 0.60914072654773 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 -------------------------- Born effective charges -------------------------- 1 Li 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 2 Li 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 3 Li 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 4 Nb 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 5 S -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 6 S -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 7 S -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 8 S -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 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: 0.00000031 (xyz) 0.00000031 (xyz) 0.00000031 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:40:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:40:39]------------------------- 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 6.015128069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.015128069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.015128069999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 5 S 0.21828145309545 0.21828145309545 0.21828145309545 32.065 6 S 0.21828145309545 0.78171854690454 0.78171854690454 32.065 7 S 0.78171854690454 0.21828145309545 0.78171854690454 32.065 8 S 0.78171854690454 0.78171854690454 0.21828145309545 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.030256139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.030256139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.030256139999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 17 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 17 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 25 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 25 26 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 25 27 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 25 28 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 25 29 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 25 30 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 25 31 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 25 32 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 25 33 S 0.10914072654773 0.10914072654773 0.10914072654773 32.065 > 33 34 S 0.60914072654773 0.10914072654773 0.10914072654773 32.065 > 33 35 S 0.10914072654773 0.60914072654773 0.10914072654773 32.065 > 33 36 S 0.60914072654773 0.60914072654773 0.10914072654773 32.065 > 33 37 S 0.10914072654773 0.10914072654773 0.60914072654773 32.065 > 33 38 S 0.60914072654773 0.10914072654773 0.60914072654773 32.065 > 33 39 S 0.10914072654773 0.60914072654773 0.60914072654773 32.065 > 33 40 S 0.60914072654773 0.60914072654773 0.60914072654773 32.065 > 33 41 S 0.10914072654773 0.39085927345227 0.39085927345227 32.065 > 41 42 S 0.60914072654773 0.39085927345227 0.39085927345227 32.065 > 41 43 S 0.10914072654773 0.89085927345227 0.39085927345227 32.065 > 41 44 S 0.60914072654773 0.89085927345227 0.39085927345227 32.065 > 41 45 S 0.10914072654773 0.39085927345227 0.89085927345227 32.065 > 41 46 S 0.60914072654773 0.39085927345227 0.89085927345227 32.065 > 41 47 S 0.10914072654773 0.89085927345227 0.89085927345227 32.065 > 41 48 S 0.60914072654773 0.89085927345227 0.89085927345227 32.065 > 41 49 S 0.39085927345227 0.10914072654773 0.39085927345227 32.065 > 49 50 S 0.89085927345227 0.10914072654773 0.39085927345227 32.065 > 49 51 S 0.39085927345227 0.60914072654773 0.39085927345227 32.065 > 49 52 S 0.89085927345227 0.60914072654773 0.39085927345227 32.065 > 49 53 S 0.39085927345227 0.10914072654773 0.89085927345227 32.065 > 49 54 S 0.89085927345227 0.10914072654773 0.89085927345227 32.065 > 49 55 S 0.39085927345227 0.60914072654773 0.89085927345227 32.065 > 49 56 S 0.89085927345227 0.60914072654773 0.89085927345227 32.065 > 49 57 S 0.39085927345227 0.39085927345227 0.10914072654773 32.065 > 57 58 S 0.89085927345227 0.39085927345227 0.10914072654773 32.065 > 57 59 S 0.39085927345227 0.89085927345227 0.10914072654773 32.065 > 57 60 S 0.89085927345227 0.89085927345227 0.10914072654773 32.065 > 57 61 S 0.39085927345227 0.39085927345227 0.60914072654773 32.065 > 57 62 S 0.89085927345227 0.39085927345227 0.60914072654773 32.065 > 57 63 S 0.39085927345227 0.89085927345227 0.60914072654773 32.065 > 57 64 S 0.89085927345227 0.89085927345227 0.60914072654773 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 0.0000000 0.0000000 0.0000000 3.1575638 -------------------------- Born effective charges -------------------------- 1 Li 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 2 Li 0.3178113 0.0000000 0.0000000 0.0000000 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 3 Li 1.6774425 0.0000000 0.0000000 0.0000000 0.3178113 0.0000000 0.0000000 0.0000000 0.3178113 4 Nb 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 0.0000000 0.0000000 0.0000000 1.7732819 5 S -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 -0.3983657 -0.3983657 -0.3983657 -1.0215868 6 S -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 7 S -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 0.3983657 -0.3983657 0.3983657 -1.0215868 8 S -1.0215868 -0.3983657 0.3983657 -0.3983657 -1.0215868 0.3983657 0.3983657 0.3983657 -1.0215868 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000031 (xyz) 0.00000031 (xyz) 0.00000031 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 305, Lambda: 0.13 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: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.611 ( 0.000 -0.000 0.000) 0.000 2.611 ( -0.000 -0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 5.139 ( -0.000 -0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.847 ( -0.000 -0.000 0.000) 0.000 7.367 ( -0.000 -0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 -0.000 0.000) 0.000 7.390 ( -0.000 -0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 12.010 ( 0.000 0.000 0.000) 0.000 12.010 ( 0.000 -0.000 0.000) 0.000 12.010 ( 0.000 -0.000 0.000) 0.000 12.791 ( 0.000 0.000 0.000) 0.000 14.509 ( 0.000 -0.000 0.000) 0.000 14.509 ( 0.000 -0.000 0.000) 0.000 14.509 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 13.094 0.000 0.000) 13.094 0.273 ( 13.094 0.000 0.000) 13.094 0.844 ( 38.897 0.000 0.000) 38.897 2.547 ( -5.846 0.000 0.000) 5.846 2.547 ( -5.846 0.000 0.000) 5.846 2.647 ( 3.307 0.000 0.000) 3.307 5.167 ( 1.689 0.000 0.000) 1.689 5.188 ( 4.448 0.000 0.000) 4.448 5.188 ( 4.448 0.000 0.000) 4.448 5.807 ( -3.710 0.000 0.000) 3.710 5.840 ( -0.666 0.000 0.000) 0.666 7.232 ( -6.669 0.000 0.000) 6.669 7.232 ( -6.669 0.000 0.000) 6.669 7.369 ( 0.201 0.000 0.000) 0.201 7.418 ( 0.649 0.000 0.000) 0.649 7.531 ( 7.155 0.000 0.000) 7.155 7.531 ( 7.155 0.000 0.000) 7.155 12.006 ( -0.374 0.000 0.000) 0.374 12.006 ( -0.374 0.000 0.000) 0.374 12.780 ( -0.994 0.000 0.000) 0.994 13.513 ( -0.010 0.000 0.000) 0.010 14.495 ( -1.297 0.000 0.000) 1.297 14.495 ( -1.297 0.000 0.000) 1.297 14.580 ( -0.835 0.000 0.000) 0.835 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 12.295 0.000 0.000) 12.295 0.539 ( 12.295 0.000 0.000) 12.295 1.581 ( 31.103 0.000 0.000) 31.103 2.387 ( -8.947 0.000 0.000) 8.947 2.387 ( -8.947 0.000 0.000) 8.947 2.734 ( 4.597 0.000 0.000) 4.597 5.212 ( 2.402 0.000 0.000) 2.402 5.304 ( 6.130 0.000 0.000) 6.130 5.304 ( 6.130 0.000 0.000) 6.130 5.704 ( -5.811 0.000 0.000) 5.811 5.822 ( -0.976 0.000 0.000) 0.976 7.105 ( -5.457 0.000 0.000) 5.457 7.105 ( -5.457 0.000 0.000) 5.457 7.375 ( 0.283 0.000 0.000) 0.283 7.435 ( 0.915 0.000 0.000) 0.915 7.670 ( 6.008 0.000 0.000) 6.008 7.670 ( 6.008 0.000 0.000) 6.008 11.996 ( -0.568 0.000 0.000) 0.568 11.996 ( -0.568 0.000 0.000) 0.568 12.754 ( -1.399 0.000 0.000) 1.399 13.512 ( -0.047 0.000 0.000) 0.047 14.461 ( -1.835 0.000 0.000) 1.835 14.461 ( -1.835 0.000 0.000) 1.835 14.558 ( -1.182 0.000 0.000) 1.182 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 8.632 0.000 0.000) 8.632 0.764 ( 8.632 0.000 0.000) 8.632 2.098 ( 17.830 0.000 0.000) 17.830 2.207 ( -7.375 0.000 0.000) 7.375 2.207 ( -7.375 0.000 0.000) 7.375 2.819 ( 3.203 0.000 0.000) 3.203 5.257 ( 1.708 0.000 0.000) 1.708 5.418 ( 4.305 0.000 0.000) 4.305 5.418 ( 4.305 0.000 0.000) 4.305 5.588 ( -4.667 0.000 0.000) 4.667 5.803 ( -0.716 0.000 0.000) 0.716 7.012 ( -3.250 0.000 0.000) 3.250 7.012 ( -3.250 0.000 0.000) 3.250 7.380 ( 0.199 0.000 0.000) 0.199 7.453 ( 0.650 0.000 0.000) 0.650 7.771 ( 3.506 0.000 0.000) 3.506 7.771 ( 3.506 0.000 0.000) 3.506 11.985 ( -0.431 0.000 0.000) 0.431 11.985 ( -0.431 0.000 0.000) 0.431 12.728 ( -0.988 0.000 0.000) 0.988 13.511 ( -0.055 0.000 0.000) 0.055 14.427 ( -1.298 0.000 0.000) 1.298 14.427 ( -1.298 0.000 0.000) 1.298 14.536 ( -0.836 0.000 0.000) 0.836 ======================= Grid point 4 (5/35) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.808 ( 0.000 0.000 0.000) 0.000 7.808 ( 0.000 0.000 0.000) 0.000 11.980 ( 0.000 0.000 0.000) 0.000 11.980 ( 0.000 0.000 0.000) 0.000 12.717 ( 0.000 0.000 0.000) 0.000 13.510 ( 0.000 0.000 0.000) 0.000 14.412 ( 0.000 0.000 0.000) 0.000 14.412 ( 0.000 0.000 0.000) 0.000 14.526 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 9.589 9.589 0.000) 13.560 0.825 ( 18.506 18.506 0.000) 26.172 0.937 ( 21.675 21.675 0.000) 30.653 2.473 ( -6.658 -6.658 0.000) 9.415 2.544 ( -2.664 -2.664 0.000) 3.768 2.624 ( 0.193 0.193 0.000) 0.274 5.200 ( 2.768 2.768 0.000) 3.914 5.225 ( 3.277 3.277 0.000) 4.634 5.252 ( 5.401 5.401 0.000) 7.639 5.782 ( -3.061 -3.061 0.000) 4.328 5.816 ( -1.423 -1.423 0.000) 2.013 7.162 ( -5.094 -5.094 0.000) 7.204 7.193 ( -3.521 -3.521 0.000) 4.979 7.400 ( 1.593 1.593 0.000) 2.253 7.406 ( -0.291 -0.291 0.000) 0.412 7.580 ( 4.352 4.352 0.000) 6.155 7.596 ( 4.931 4.931 0.000) 6.973 12.003 ( -0.322 -0.322 0.000) 0.455 12.019 ( 0.453 0.453 0.000) 0.641 12.769 ( -0.979 -0.979 0.000) 1.384 13.505 ( -0.218 -0.218 0.000) 0.308 14.478 ( -1.494 -1.494 0.000) 2.113 14.479 ( -1.482 -1.482 0.000) 2.096 14.566 ( -0.793 -0.793 0.000) 1.122 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 10.743 7.014 0.000) 12.830 0.982 ( 6.983 29.999 0.000) 30.801 1.585 ( 28.113 1.192 0.000) 28.138 2.303 ( -8.442 -7.443 0.000) 11.254 2.414 ( -8.254 2.266 0.000) 8.559 2.681 ( 3.890 -4.624 0.000) 6.042 5.253 ( 2.302 3.771 0.000) 4.418 5.325 ( 5.663 1.789 0.000) 5.939 5.387 ( 6.989 7.140 0.000) 9.991 5.683 ( -5.798 -2.126 0.000) 6.175 5.792 ( -1.076 -2.550 0.000) 2.768 7.056 ( -4.703 -3.805 0.000) 6.050 7.106 ( -4.381 -0.055 0.000) 4.382 7.412 ( 0.663 -1.808 0.000) 1.926 7.423 ( 0.753 3.697 0.000) 3.773 7.684 ( 5.102 1.424 0.000) 5.297 7.702 ( 4.895 2.721 0.000) 5.600 11.994 ( -0.496 -0.203 0.000) 0.536 12.019 ( -0.357 1.698 0.000) 1.735 12.744 ( -1.343 -0.912 0.000) 1.623 13.507 ( 0.275 -0.191 0.000) 0.334 14.438 ( -2.192 -1.996 0.000) 2.965 14.442 ( -1.838 -1.748 0.000) 2.536 14.551 ( -0.727 -0.425 0.000) 0.842 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 8.015 5.558 0.000) 9.754 1.135 ( 7.074 27.163 0.000) 28.069 1.917 ( 0.418 -12.805 0.000) 12.812 2.228 ( -3.262 1.570 0.000) 3.620 2.277 ( 3.959 3.493 0.000) 5.280 2.756 ( 2.876 -5.602 0.000) 6.298 5.294 ( 1.511 3.584 0.000) 3.889 5.430 ( 3.873 1.026 0.000) 4.007 5.516 ( 4.756 8.248 0.000) 9.521 5.569 ( -4.513 -1.863 0.000) 4.883 5.773 ( -0.700 -2.716 0.000) 2.805 6.977 ( -2.741 -2.755 0.000) 3.886 7.025 ( -3.048 1.152 0.000) 3.259 7.427 ( 0.585 -2.113 0.000) 2.193 7.435 ( 0.383 4.328 0.000) 4.344 7.774 ( 3.208 0.291 0.000) 3.221 7.786 ( 2.945 1.301 0.000) 3.220 11.984 ( -0.381 -0.091 0.000) 0.392 12.010 ( -0.400 2.104 0.000) 2.142 12.719 ( -0.923 -0.790 0.000) 1.215 13.513 ( 0.276 0.456 0.000) 0.533 14.397 ( -1.581 -2.643 0.000) 3.079 14.409 ( -1.225 -1.700 0.000) 2.096 14.537 ( -0.521 0.195 0.000) 0.556 ======================= Grid point 13 (9/35) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 5.043 0.000) 5.043 1.224 ( 0.000 27.989 0.000) 27.989 1.868 ( 0.000 -18.775 0.000) 18.775 2.158 ( 0.000 3.303 0.000) 3.303 2.390 ( 0.000 4.306 0.000) 4.306 2.788 ( 0.000 -5.790 0.000) 5.790 5.310 ( 0.000 3.461 0.000) 3.461 5.468 ( 0.000 -0.214 0.000) 0.214 5.522 ( 0.000 -0.945 0.000) 0.945 5.568 ( 0.000 8.665 0.000) 8.665 5.765 ( 0.000 -2.704 0.000) 2.704 6.948 ( 0.000 -2.207 0.000) 2.207 6.992 ( 0.000 1.271 0.000) 1.271 7.433 ( 0.000 -1.667 0.000) 1.667 7.439 ( 0.000 4.001 0.000) 4.001 7.809 ( -0.000 0.026 0.000) 0.026 7.818 ( 0.000 0.766 0.000) 0.766 11.980 ( 0.000 -0.047 0.000) 0.047 12.005 ( 0.000 2.178 0.000) 2.178 12.709 ( 0.000 -0.723 0.000) 0.723 13.516 ( 0.000 0.819 0.000) 0.819 14.379 ( 0.000 -2.946 0.000) 2.946 14.396 ( 0.000 -1.636 0.000) 1.636 14.531 ( 0.000 0.465 0.000) 0.465 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 9.265 9.265 0.000) 13.103 1.410 ( 5.648 5.648 0.000) 7.987 1.756 ( 17.028 17.028 0.000) 24.081 2.134 ( -6.061 -6.061 0.000) 8.571 2.444 ( -1.466 -1.466 0.000) 2.073 2.585 ( -2.309 -2.309 0.000) 3.265 5.343 ( 3.650 3.650 0.000) 5.161 5.376 ( 3.618 3.618 0.000) 5.116 5.559 ( 8.486 8.486 0.000) 12.001 5.609 ( -4.837 -4.837 0.000) 6.841 5.739 ( -2.098 -2.098 0.000) 2.966 6.977 ( -3.380 -3.380 0.000) 4.780 7.093 ( -1.348 -1.348 0.000) 1.906 7.376 ( -1.360 -1.360 0.000) 1.923 7.497 ( 2.999 2.999 0.000) 4.241 7.728 ( 2.627 2.627 0.000) 3.715 7.765 ( 2.983 2.983 0.000) 4.219 11.988 ( -0.358 -0.358 0.000) 0.506 12.047 ( 0.833 0.833 0.000) 1.178 12.720 ( -1.216 -1.216 0.000) 1.719 13.514 ( 0.952 0.952 0.000) 1.347 14.388 ( -2.717 -2.717 0.000) 3.843 14.395 ( -2.357 -2.357 0.000) 3.334 14.545 ( -0.116 -0.116 0.000) 0.164 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 7.168 8.720 0.000) 11.288 1.418 ( -1.193 -11.898 0.000) 11.957 1.865 ( -4.381 17.783 0.000) 18.315 2.249 ( 9.383 0.059 0.000) 9.383 2.357 ( -2.197 4.725 0.000) 5.211 2.613 ( 3.023 -7.301 0.000) 7.902 5.389 ( 1.425 4.589 0.000) 4.805 5.449 ( 1.059 0.458 0.000) 1.154 5.518 ( -2.032 -2.212 0.000) 3.003 5.700 ( 1.797 1.574 0.000) 2.389 5.717 ( 2.684 4.619 0.000) 5.342 6.927 ( -1.318 -1.496 0.000) 1.994 7.052 ( -2.232 1.212 0.000) 2.540 7.360 ( -0.313 -3.927 0.000) 3.940 7.542 ( 1.352 5.256 0.000) 5.428 7.783 ( 2.302 0.542 0.000) 2.365 7.815 ( 1.689 1.284 0.000) 2.122 11.980 ( -0.302 -0.265 0.000) 0.402 12.055 ( 0.048 1.858 0.000) 1.859 12.698 ( -0.792 -1.077 0.000) 1.337 13.540 ( 1.242 2.219 0.000) 2.543 14.332 ( -2.291 -3.169 0.000) 3.910 14.357 ( -1.309 -3.206 0.000) 3.463 14.544 ( -0.015 0.449 0.000) 0.450 ======================= Grid point 22 (12/35) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 7.571 0.000) 7.571 1.410 ( 0.000 -23.991 0.000) 23.991 1.802 ( -0.000 24.220 0.000) 24.220 2.262 ( 0.000 7.138 0.000) 7.138 2.420 ( 0.000 -2.063 0.000) 2.063 2.656 ( 0.000 -5.351 0.000) 5.351 5.409 ( 0.000 5.499 0.000) 5.499 5.426 ( -0.000 -3.707 0.000) 3.707 5.524 ( 0.000 0.993 0.000) 0.993 5.698 ( 0.000 -3.328 0.000) 3.328 5.769 ( 0.000 9.420 0.000) 9.420 6.916 ( 0.000 -0.164 0.000) 0.164 7.023 ( 0.000 1.610 0.000) 1.610 7.357 ( 0.000 -4.845 0.000) 4.845 7.556 ( 0.000 6.007 0.000) 6.007 7.809 ( -0.000 0.052 0.000) 0.052 7.832 ( 0.000 0.457 0.000) 0.457 11.977 ( 0.000 -0.240 0.000) 0.240 12.055 ( 0.000 2.171 0.000) 2.171 12.690 ( 0.000 -1.010 0.000) 1.010 13.555 ( 0.000 2.994 0.000) 2.994 14.306 ( 0.000 -3.617 0.000) 3.617 14.343 ( 0.000 -3.406 0.000) 3.406 14.544 ( 0.000 0.697 0.000) 0.697 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -16.537 -16.537 0.000) 23.387 1.166 ( 8.058 8.058 0.000) 11.396 2.166 ( 2.153 2.153 0.000) 3.044 2.241 ( 3.228 3.228 0.000) 4.565 2.492 ( 3.941 3.941 0.000) 5.573 2.501 ( 1.420 1.420 0.000) 2.008 5.382 ( -3.258 -3.258 0.000) 4.608 5.504 ( 2.357 2.357 0.000) 3.333 5.510 ( 1.791 1.791 0.000) 2.533 5.655 ( -1.616 -1.616 0.000) 2.285 5.868 ( 5.220 5.220 0.000) 7.383 6.927 ( 1.472 1.472 0.000) 2.081 7.065 ( -0.198 -0.198 0.000) 0.280 7.276 ( -3.582 -3.582 0.000) 5.066 7.636 ( 3.394 3.394 0.000) 4.800 7.797 ( 0.822 0.822 0.000) 1.163 7.832 ( 0.236 0.236 0.000) 0.334 11.974 ( -0.281 -0.281 0.000) 0.397 12.081 ( 0.666 0.666 0.000) 0.942 12.679 ( -0.702 -0.702 0.000) 0.992 13.597 ( 2.822 2.822 0.000) 3.991 14.274 ( -2.386 -2.386 0.000) 3.374 14.290 ( -2.591 -2.591 0.000) 3.665 14.553 ( 0.363 0.363 0.000) 0.513 ======================= Grid point 31 (14/35) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 -23.496 0.000) 23.496 1.266 ( 0.000 7.939 0.000) 7.939 2.129 ( 0.000 7.534 0.000) 7.534 2.298 ( 0.000 -7.807 0.000) 7.807 2.472 ( 0.000 11.404 0.000) 11.404 2.607 ( 0.000 -0.220 0.000) 0.220 5.341 ( 0.000 -3.759 0.000) 3.759 5.514 ( 0.000 4.057 0.000) 4.057 5.547 ( 0.000 1.012 0.000) 1.012 5.640 ( 0.000 -2.119 0.000) 2.119 5.922 ( 0.000 4.862 0.000) 4.862 6.958 ( -0.000 4.248 0.000) 4.248 7.052 ( 0.000 1.033 0.000) 1.033 7.235 ( 0.000 -6.748 0.000) 6.748 7.672 ( 0.000 4.866 0.000) 4.866 7.811 ( -0.000 0.050 0.000) 0.050 7.830 ( 0.000 -0.790 0.000) 0.790 11.971 ( 0.000 -0.287 0.000) 0.287 12.087 ( 0.000 0.908 0.000) 0.908 12.672 ( 0.000 -0.672 0.000) 0.672 13.632 ( 0.000 3.836 0.000) 3.836 14.243 ( 0.000 -2.207 0.000) 2.207 14.265 ( -0.000 -3.645 0.000) 3.645 14.557 ( 0.000 0.507 0.000) 0.507 ======================= Grid point 44 (15/35) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.811 ( -0.000 -0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 11.968 ( 0.000 0.000 0.000) 0.000 12.095 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 13.680 ( 0.000 0.000 0.000) 0.000 14.220 ( 0.000 0.000 0.000) 0.000 14.220 ( 0.000 0.000 0.000) 0.000 14.563 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 13.034 13.034 13.034) 22.576 0.869 ( 13.034 13.034 13.034) 22.576 1.030 ( 15.667 15.667 15.667) 27.136 2.417 ( -6.038 -6.038 -6.038) 10.459 2.557 ( -1.972 -1.972 -1.972) 3.415 2.557 ( -1.972 -1.972 -1.972) 3.415 5.257 ( 3.777 3.777 3.777) 6.543 5.257 ( 3.777 3.777 3.777) 6.543 5.299 ( 4.338 4.338 4.338) 7.514 5.775 ( -2.269 -2.269 -2.269) 3.930 5.775 ( -2.269 -2.269 -2.269) 3.930 7.140 ( -3.126 -3.126 -3.126) 5.414 7.140 ( -3.126 -3.126 -3.126) 5.414 7.396 ( -0.566 -0.566 -0.566) 0.980 7.428 ( 1.822 1.822 1.822) 3.155 7.628 ( 3.500 3.500 3.500) 6.063 7.628 ( 3.500 3.500 3.500) 6.063 12.015 ( 0.178 0.178 0.178) 0.308 12.015 ( 0.178 0.178 0.178) 0.308 12.758 ( -0.969 -0.969 -0.969) 1.679 13.500 ( -0.177 -0.177 -0.177) 0.307 14.466 ( -1.304 -1.304 -1.304) 2.259 14.466 ( -1.304 -1.304 -1.304) 2.259 14.549 ( -1.030 -1.030 -1.030) 1.783 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 7.089 15.185 15.185) 22.615 1.054 ( 6.442 16.506 16.506) 24.216 1.597 ( 25.735 1.765 1.765) 25.856 2.242 ( -9.952 -6.292 -6.292) 13.350 2.412 ( -6.460 0.667 0.667) 6.529 2.619 ( 3.500 -5.315 -5.315) 8.292 5.305 ( 2.079 4.654 4.654) 6.902 5.389 ( 6.848 3.696 3.696) 8.614 5.416 ( 6.241 4.369 4.369) 8.783 5.669 ( -5.886 -1.533 -1.533) 6.272 5.757 ( -0.890 -2.968 -2.968) 4.291 7.046 ( -4.414 -1.653 -1.653) 4.995 7.083 ( -3.137 -1.136 -1.136) 3.524 7.394 ( 0.360 -1.541 -1.541) 2.209 7.459 ( 1.117 2.869 2.869) 4.209 7.707 ( 4.036 1.677 1.677) 4.682 7.720 ( 4.353 1.849 1.849) 5.078 12.005 ( -0.555 0.465 0.465) 0.861 12.023 ( 0.009 0.697 0.697) 0.985 12.734 ( -1.265 -0.889 -0.889) 1.784 13.504 ( 0.543 -0.015 -0.015) 0.543 14.418 ( -2.763 -1.417 -1.417) 3.413 14.437 ( -1.562 -1.178 -1.178) 2.284 14.535 ( -0.430 -1.093 -1.093) 1.604 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 6.892 13.535 13.535) 20.344 1.195 ( 6.571 15.073 15.073) 22.306 1.900 ( 2.166 -4.638 -4.638) 6.908 2.038 ( -8.729 -7.332 -7.332) 13.554 2.396 ( 6.053 4.629 4.629) 8.916 2.685 ( 2.510 -6.161 -6.161) 9.067 5.341 ( 1.326 4.374 4.374) 6.326 5.513 ( 4.467 3.800 3.800) 6.988 5.515 ( 0.537 1.589 1.589) 2.310 5.569 ( -0.925 1.357 1.357) 2.130 5.743 ( -0.377 -2.482 -2.482) 3.530 6.969 ( -2.825 -1.149 -1.149) 3.259 7.023 ( -2.317 0.415 0.415) 2.390 7.404 ( 0.512 -2.109 -2.109) 3.026 7.475 ( 0.528 3.552 3.552) 5.051 7.779 ( 2.657 0.384 0.384) 2.712 7.796 ( 2.712 0.916 0.916) 3.006 11.995 ( -0.412 0.486 0.486) 0.801 12.019 ( -0.233 1.199 1.199) 1.712 12.711 ( -0.840 -0.737 -0.737) 1.339 13.517 ( 0.599 0.584 0.584) 1.020 14.366 ( -1.988 -2.201 -2.201) 3.693 14.408 ( -1.102 -0.948 -0.948) 1.736 14.527 ( -0.274 -0.671 -0.671) 0.987 ======================= Grid point 94 (19/35) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 13.486 13.486) 19.072 1.278 ( 0.000 15.226 15.226) 21.533 1.878 ( 0.000 -6.983 -6.983) 9.876 1.934 ( 0.000 -8.354 -8.354) 11.814 2.495 ( 0.000 5.369 5.369) 7.594 2.713 ( -0.000 -6.475 -6.475) 9.157 5.356 ( 0.000 4.298 4.298) 6.079 5.484 ( 0.000 -1.780 -1.780) 2.517 5.560 ( 0.000 3.427 3.427) 4.846 5.593 ( 0.000 4.663 4.663) 6.595 5.740 ( 0.000 -1.883 -1.883) 2.663 6.938 ( 0.000 -0.993 -0.993) 1.404 6.997 ( 0.000 0.885 0.885) 1.252 7.410 ( 0.000 -2.249 -2.249) 3.181 7.481 ( 0.000 3.759 3.759) 5.316 7.808 ( -0.000 -0.034 -0.034) 0.048 7.825 ( 0.000 0.586 0.586) 0.828 11.990 ( 0.000 0.498 0.498) 0.704 12.017 ( 0.000 1.341 1.341) 1.896 12.702 ( 0.000 -0.658 -0.658) 0.930 13.524 ( 0.000 0.945 0.945) 1.337 14.344 ( 0.000 -2.596 -2.596) 3.671 14.396 ( 0.000 -0.852 -0.852) 1.205 14.524 ( 0.000 -0.465 -0.465) 0.657 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 6.417 6.417 23.792) 25.464 1.428 ( 5.569 5.569 1.634) 8.043 1.766 ( 15.624 15.624 1.713) 22.162 2.077 ( -7.766 -7.766 -5.901) 12.468 2.424 ( -0.951 -0.951 -1.088) 1.730 2.519 ( -1.779 -1.779 -5.487) 6.037 5.410 ( 3.511 3.511 5.738) 7.589 5.444 ( 3.915 3.915 5.804) 8.021 5.563 ( 7.165 7.165 0.300) 10.137 5.607 ( -4.349 -4.349 0.030) 6.151 5.704 ( -1.035 -1.035 -3.003) 3.341 6.990 ( -2.988 -2.988 1.127) 4.374 7.069 ( -0.784 -0.784 -2.099) 2.373 7.361 ( -1.331 -1.331 -1.328) 2.304 7.520 ( 2.696 2.696 1.989) 4.301 7.746 ( 2.112 2.112 1.581) 3.380 7.771 ( 2.653 2.653 0.553) 3.792 12.004 ( -0.337 -0.337 1.376) 1.456 12.044 ( 0.861 0.861 -0.323) 1.260 12.712 ( -1.122 -1.122 -0.773) 1.764 13.515 ( 1.149 1.149 0.267) 1.646 14.381 ( -2.606 -2.606 -0.694) 3.750 14.393 ( -2.245 -2.245 -0.436) 3.205 14.521 ( -0.221 -0.221 -2.075) 2.099 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 5.500 5.740 20.661) 22.138 1.443 ( -0.287 -10.533 2.378) 10.801 1.857 ( -5.416 11.850 -1.041) 13.070 2.041 ( 0.104 4.391 -12.908) 13.635 2.460 ( 5.717 1.338 4.365) 7.316 2.549 ( 3.364 -4.734 -5.034) 7.686 5.438 ( -0.286 1.237 2.607) 2.899 5.491 ( -1.902 1.507 3.522) 4.277 5.559 ( 1.937 0.921 3.888) 4.441 5.647 ( 1.282 -0.967 -1.805) 2.416 5.749 ( 4.199 6.908 1.344) 8.195 6.940 ( -1.605 -0.995 1.137) 2.204 7.044 ( -1.430 1.230 -0.638) 1.991 7.344 ( -0.395 -3.591 -1.514) 3.918 7.563 ( 1.372 4.455 1.878) 5.026 7.788 ( 1.716 0.454 0.447) 1.830 7.818 ( 1.641 0.980 0.188) 1.920 11.996 ( -0.311 -0.165 1.397) 1.441 12.054 ( 0.191 1.664 -0.067) 1.676 12.692 ( -0.704 -0.993 -0.603) 1.358 13.546 ( 1.505 2.265 0.713) 2.812 14.316 ( -2.780 -2.370 -1.204) 3.846 14.361 ( -1.030 -3.377 0.057) 3.531 14.520 ( 0.040 0.019 -2.179) 2.180 ======================= Grid point 103 (22/35) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 -2.462 15.846) 16.037 1.468 ( 0.000 -15.415 8.050) 17.390 1.775 ( 0.000 16.882 -3.886) 17.323 2.021 ( 0.000 8.728 -14.382) 16.823 2.521 ( 0.000 -4.816 1.078) 4.935 2.614 ( 0.000 0.922 -0.662) 1.135 5.418 ( 0.000 -3.710 -0.898) 3.817 5.476 ( 0.000 6.127 5.885) 8.496 5.581 ( 0.000 -0.016 1.671) 1.671 5.664 ( 0.000 -1.292 1.431) 1.928 5.799 ( 0.000 8.474 1.767) 8.656 6.924 ( 0.000 0.278 0.671) 0.726 7.026 ( 0.000 1.584 0.346) 1.621 7.340 ( 0.000 -4.471 -1.638) 4.762 7.577 ( 0.000 5.115 1.947) 5.473 7.807 ( -0.000 -0.032 -0.195) 0.197 7.835 ( 0.000 0.215 0.180) 0.280 11.993 ( 0.000 -0.112 1.391) 1.395 12.055 ( 0.000 1.935 0.092) 1.937 12.684 ( 0.000 -0.936 -0.524) 1.073 13.564 ( 0.000 2.986 1.026) 3.158 14.285 ( 0.000 -2.845 -1.653) 3.291 14.350 ( 0.000 -3.461 0.254) 3.470 14.521 ( 0.000 0.154 -2.142) 2.148 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -16.139 -16.139 2.717) 22.985 1.418 ( 7.444 7.444 18.489) 21.276 1.992 ( 0.176 0.176 -14.757) 14.759 2.117 ( -0.850 -0.850 -8.390) 8.476 2.535 ( 4.415 4.415 2.117) 6.593 2.538 ( 5.075 5.075 3.031) 7.791 5.376 ( -3.644 -3.644 -0.638) 5.193 5.563 ( 0.880 0.880 0.714) 1.434 5.592 ( 2.365 2.365 7.392) 8.113 5.615 ( 0.155 0.155 1.285) 1.304 5.894 ( 5.250 5.250 1.879) 7.659 6.942 ( 1.243 1.243 1.436) 2.269 7.061 ( 0.149 0.149 -0.392) 0.445 7.267 ( -3.374 -3.374 -0.933) 4.862 7.645 ( 3.106 3.106 0.857) 4.476 7.798 ( 0.544 0.544 0.115) 0.778 7.830 ( 0.130 0.130 -0.255) 0.314 11.992 ( -0.237 -0.237 1.577) 1.612 12.079 ( 0.716 0.716 -0.161) 1.026 12.674 ( -0.644 -0.644 -0.471) 1.025 13.605 ( 2.916 2.916 0.825) 4.205 14.271 ( -2.322 -2.322 -0.345) 3.302 14.289 ( -2.615 -2.615 -0.151) 3.702 14.524 ( 0.237 0.237 -2.779) 2.799 ======================= Grid point 112 (24/35) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 -22.951 3.291) 23.186 1.520 ( 0.000 8.134 19.313) 20.956 1.955 ( 0.000 3.711 -15.965) 16.391 2.103 ( -0.000 -5.362 -11.944) 13.092 2.549 ( 0.000 8.740 3.261) 9.328 2.651 ( 0.000 1.518 3.516) 3.830 5.333 ( 0.000 -3.735 -0.750) 3.809 5.566 ( -0.000 -0.953 -4.188) 4.295 5.596 ( 0.000 4.537 7.184) 8.497 5.647 ( -0.000 -0.180 6.859) 6.861 5.949 ( 0.000 4.994 2.057) 5.401 6.967 ( -0.000 4.036 0.896) 4.134 7.055 ( 0.000 1.067 0.298) 1.108 7.227 ( 0.000 -6.290 -0.782) 6.338 7.679 ( 0.000 4.418 0.653) 4.466 7.807 ( -0.000 -0.018 -0.376) 0.377 7.828 ( 0.000 -0.974 -0.226) 1.000 11.989 ( 0.000 -0.221 1.626) 1.641 12.086 ( 0.000 0.929 -0.086) 0.933 12.667 ( 0.000 -0.634 -0.422) 0.762 13.641 ( 0.000 3.830 0.975) 3.952 14.236 ( 0.000 -1.710 -0.633) 1.823 14.267 ( -0.000 -3.987 0.103) 3.988 14.527 ( 0.000 0.318 -2.914) 2.931 ======================= Grid point 125 (25/35) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 4.686) 4.686 1.642 ( 0.000 0.000 22.971) 22.971 1.991 ( 0.000 0.000 -17.317) 17.317 1.991 ( 0.000 0.000 -17.317) 17.317 2.668 ( 0.000 0.000 3.865) 3.865 2.668 ( 0.000 0.000 3.865) 3.865 5.290 ( 0.000 0.000 -0.697) 0.697 5.554 ( 0.000 0.000 -5.353) 5.353 5.647 ( 0.000 0.000 7.782) 7.782 5.647 ( 0.000 0.000 7.782) 7.782 6.000 ( 0.000 0.000 2.279) 2.279 7.066 ( 0.000 0.000 0.324) 0.324 7.066 ( 0.000 0.000 0.324) 0.324 7.106 ( -0.000 -0.000 0.029) 0.029 7.738 ( 0.000 0.000 0.264) 0.264 7.807 ( -0.000 -0.000 -0.459) 0.459 7.807 ( 0.000 0.000 -0.459) 0.459 11.986 ( 0.000 0.000 1.699) 1.699 12.095 ( 0.000 0.000 -0.040) 0.040 12.660 ( 0.000 0.000 -0.391) 0.391 13.689 ( 0.000 0.000 1.021) 1.021 14.217 ( 0.000 0.000 -0.227) 0.227 14.217 ( 0.000 0.000 -0.227) 0.227 14.531 ( 0.000 0.000 -3.106) 3.106 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 3.690 3.690 3.690) 6.391 1.469 ( 3.690 3.690 3.690) 6.391 1.900 ( -10.080 -10.080 -10.080) 17.458 1.912 ( 12.378 12.378 12.378) 21.440 2.421 ( -0.337 -0.337 -0.337) 0.583 2.421 ( -0.337 -0.337 -0.337) 0.583 5.513 ( -0.108 -0.108 -0.108) 0.187 5.513 ( -0.108 -0.108 -0.108) 0.187 5.614 ( 5.336 5.336 5.336) 9.242 5.650 ( 2.517 2.517 2.517) 4.359 5.650 ( 2.517 2.517 2.517) 4.359 7.017 ( -0.732 -0.732 -0.732) 1.267 7.017 ( -0.732 -0.732 -0.732) 1.267 7.328 ( -1.681 -1.681 -1.681) 2.912 7.569 ( 2.457 2.457 2.457) 4.255 7.785 ( 1.354 1.354 1.354) 2.344 7.785 ( 1.354 1.354 1.354) 2.344 12.035 ( 0.466 0.466 0.466) 0.807 12.035 ( 0.466 0.466 0.466) 0.807 12.693 ( -0.948 -0.948 -0.948) 1.642 13.534 ( 1.589 1.589 1.589) 2.753 14.362 ( -1.874 -1.874 -1.874) 3.246 14.362 ( -1.874 -1.874 -1.874) 3.246 14.480 ( -1.298 -1.298 -1.298) 2.248 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -2.165 -4.258 -4.258) 6.400 1.496 ( 0.115 -1.757 -1.757) 2.488 1.715 ( -6.360 -7.016 -7.016) 11.785 2.051 ( 0.496 12.983 12.983) 18.368 2.442 ( 0.980 -1.478 -1.478) 2.308 2.543 ( 10.273 2.505 2.505) 10.867 5.429 ( -4.122 -2.352 -2.352) 5.297 5.518 ( -0.476 -4.199 -4.199) 5.957 5.629 ( 0.011 7.904 7.904) 11.178 5.755 ( 4.965 4.966 4.966) 8.601 5.780 ( 5.477 4.645 4.645) 8.553 6.966 ( -1.935 1.117 1.117) 2.498 7.036 ( 0.574 0.142 0.142) 0.608 7.299 ( -0.981 -2.699 -2.699) 3.941 7.613 ( 1.632 2.775 2.775) 4.250 7.797 ( 0.416 0.356 0.356) 0.653 7.821 ( 1.298 0.062 0.062) 1.301 12.026 ( -0.337 1.007 1.007) 1.463 12.056 ( 0.626 0.534 0.534) 0.981 12.676 ( -0.578 -0.830 -0.830) 1.308 13.577 ( 2.197 2.349 2.349) 3.983 14.290 ( -3.453 -1.251 -1.251) 3.880 14.345 ( -0.665 -2.047 -2.047) 2.971 14.468 ( -0.120 -2.197 -2.197) 3.109 ======================= Grid point 184 (28/35) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 -8.416 -8.416) 11.902 1.486 ( -0.000 -10.385 -10.385) 14.686 1.655 ( 0.000 0.086 0.086) 0.122 2.043 ( -0.000 14.690 14.690) 20.775 2.454 ( 0.000 -1.785 -1.785) 2.524 2.670 ( 0.000 3.085 3.085) 4.363 5.381 ( 0.000 -2.662 -2.662) 3.765 5.512 ( 0.000 -4.508 -4.508) 6.375 5.630 ( 0.000 8.077 8.077) 11.423 5.809 ( 0.000 5.181 5.181) 7.326 5.841 ( 0.000 5.155 5.155) 7.291 6.944 ( 0.000 1.443 1.443) 2.041 7.042 ( 0.000 1.142 1.142) 1.615 7.289 ( 0.000 -3.337 -3.337) 4.720 7.631 ( 0.000 3.089 3.089) 4.369 7.802 ( -0.000 -0.343 -0.343) 0.484 7.835 ( 0.000 -0.323 -0.323) 0.456 12.022 ( 0.000 1.039 1.039) 1.469 12.062 ( 0.000 0.771 0.771) 1.091 12.670 ( 0.000 -0.793 -0.793) 1.121 13.604 ( 0.000 2.907 2.907) 4.110 14.249 ( 0.000 -1.636 -1.636) 2.313 14.337 ( 0.000 -1.928 -1.928) 2.727 14.468 ( 0.000 -2.360 -2.360) 3.338 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -15.307 -15.307 3.681) 21.958 1.530 ( 0.968 0.968 -11.347) 11.429 1.620 ( -3.081 -3.081 -19.687) 20.163 2.195 ( 0.338 0.338 18.008) 18.014 2.571 ( 6.724 6.724 1.400) 9.611 2.593 ( 5.963 5.963 2.144) 8.702 5.357 ( -3.766 -3.766 -1.088) 5.436 5.458 ( -1.584 -1.584 -6.430) 6.809 5.773 ( 2.974 2.974 8.964) 9.902 5.780 ( 2.848 2.848 9.616) 10.426 5.929 ( 5.673 5.673 1.316) 8.130 6.984 ( 0.780 0.780 2.539) 2.769 7.051 ( 1.061 1.061 -0.475) 1.575 7.238 ( -2.823 -2.823 -1.743) 4.357 7.670 ( 2.386 2.386 1.443) 3.669 7.800 ( -0.188 -0.188 -0.040) 0.269 7.819 ( -0.147 -0.147 -0.796) 0.822 12.033 ( -0.064 -0.064 2.131) 2.133 12.075 ( 0.839 0.839 -0.230) 1.209 12.661 ( -0.557 -0.557 -0.728) 1.073 13.639 ( 3.210 3.210 2.618) 5.241 14.262 ( -2.168 -2.168 -0.457) 3.100 14.282 ( -2.412 -2.412 -0.552) 3.455 14.443 ( -0.448 -0.448 -4.736) 4.778 ======================= Grid point 193 (30/35) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 -21.437 4.271) 21.859 1.529 ( -0.000 2.360 -23.204) 23.324 1.596 ( 0.000 -3.454 -14.797) 15.195 2.188 ( -0.000 -0.344 20.876) 20.878 2.595 ( 0.000 11.683 1.557) 11.786 2.718 ( 0.000 1.539 2.609) 3.029 5.312 ( 0.000 -3.423 -1.181) 3.621 5.442 ( 0.000 -2.029 -6.460) 6.771 5.779 ( 0.000 5.616 9.376) 10.929 5.837 ( 0.000 0.444 9.690) 9.700 5.989 ( 0.000 5.470 1.607) 5.701 6.995 ( 0.000 3.586 1.736) 3.984 7.066 ( 0.000 1.023 0.820) 1.311 7.203 ( -0.000 -4.858 -1.574) 5.106 7.698 ( 0.000 3.178 1.129) 3.373 7.795 ( -0.000 -0.297 -0.795) 0.848 7.818 ( 0.000 -1.349 -0.795) 1.566 12.031 ( 0.000 0.045 2.219) 2.220 12.084 ( 0.000 0.938 -0.095) 0.943 12.655 ( 0.000 -0.572 -0.706) 0.909 13.680 ( 0.000 3.916 2.942) 4.898 14.221 ( 0.000 -0.926 -0.653) 1.133 14.266 ( 0.000 -4.186 -0.182) 4.190 14.440 ( 0.000 -0.515 -5.287) 5.312 ======================= Grid point 206 (31/35) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 0.000 5.629) 5.629 1.555 ( 0.000 0.000 -23.235) 23.235 1.555 ( 0.000 0.000 -23.235) 23.235 2.173 ( 0.000 0.000 25.346) 25.346 2.734 ( 0.000 0.000 2.445) 2.445 2.734 ( 0.000 0.000 2.445) 2.445 5.271 ( 0.000 0.000 -0.992) 0.992 5.422 ( 0.000 0.000 -6.699) 6.699 5.841 ( 0.000 0.000 9.835) 9.835 5.841 ( 0.000 0.000 9.835) 9.835 6.046 ( 0.000 0.000 1.907) 1.907 7.078 ( 0.000 0.000 0.786) 0.786 7.078 ( 0.000 0.000 0.786) 0.786 7.107 ( -0.000 -0.000 0.050) 0.050 7.745 ( 0.000 0.000 0.371) 0.371 7.791 ( -0.000 -0.000 -1.027) 1.027 7.791 ( 0.000 0.000 -1.027) 1.027 12.031 ( 0.000 0.000 2.397) 2.397 12.094 ( 0.000 0.000 -0.057) 0.057 12.649 ( 0.000 0.000 -0.689) 0.689 13.730 ( 0.000 0.000 3.170) 3.170 14.212 ( 0.000 0.000 -0.291) 0.291 14.212 ( 0.000 0.000 -0.291) 0.291 14.436 ( 0.000 0.000 -5.912) 5.912 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -8.499 -8.499 -8.499) 14.720 1.222 ( -8.499 -8.499 -8.499) 14.720 1.240 ( -10.127 -10.127 -10.127) 17.541 2.540 ( 7.419 7.419 7.419) 12.849 2.627 ( 4.520 4.520 4.520) 7.829 2.627 ( 4.520 4.520 4.520) 7.829 5.336 ( -2.747 -2.747 -2.747) 4.758 5.336 ( -2.747 -2.747 -2.747) 4.758 5.928 ( 4.366 4.366 4.366) 7.563 5.953 ( 4.124 4.124 4.124) 7.143 5.953 ( 4.124 4.124 4.124) 7.143 7.043 ( 1.338 1.338 1.338) 2.318 7.043 ( 1.338 1.338 1.338) 2.318 7.196 ( -2.265 -2.265 -2.265) 3.923 7.702 ( 1.616 1.616 1.616) 2.799 7.797 ( -0.752 -0.752 -0.752) 1.303 7.797 ( -0.752 -0.752 -0.752) 1.303 12.070 ( 0.588 0.588 0.588) 1.019 12.070 ( 0.588 0.588 0.588) 1.019 12.647 ( -0.545 -0.545 -0.545) 0.944 13.710 ( 3.814 3.814 3.814) 6.607 14.253 ( -1.442 -1.442 -1.442) 2.498 14.253 ( -1.442 -1.442 -1.442) 2.498 14.354 ( -2.843 -2.843 -2.843) 4.924 ======================= Grid point 274 (33/35) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 -8.800 -8.800) 12.446 1.059 ( 0.000 -8.567 -8.567) 12.116 1.255 ( 0.000 -14.555 -14.555) 20.584 2.575 ( -0.000 9.612 9.612) 13.593 2.638 ( 0.000 6.266 6.266) 8.861 2.758 ( 0.000 1.247 1.247) 1.764 5.284 ( 0.000 -1.800 -1.800) 2.545 5.327 ( 0.000 -3.693 -3.693) 5.223 5.949 ( 0.000 6.215 6.215) 8.790 5.999 ( 0.000 3.691 3.691) 5.220 6.021 ( 0.000 3.048 3.048) 4.310 7.041 ( 0.000 2.665 2.665) 3.769 7.086 ( 0.000 0.920 0.920) 1.302 7.161 ( -0.000 -2.441 -2.441) 3.452 7.725 ( 0.000 1.442 1.442) 2.039 7.777 ( -0.000 -0.791 -0.791) 1.119 7.794 ( 0.000 -1.426 -1.426) 2.017 12.069 ( 0.000 1.018 1.018) 1.439 12.085 ( 0.000 0.355 0.355) 0.502 12.641 ( 0.000 -0.560 -0.560) 0.792 13.761 ( 0.000 4.403 4.403) 6.226 14.210 ( 0.000 -0.373 -0.373) 0.528 14.250 ( 0.000 -1.948 -1.948) 2.755 14.330 ( -0.000 -4.051 -4.051) 5.729 ======================= Grid point 287 (34/35) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 0.000 3.533) 3.533 1.087 ( 0.000 0.000 -19.778) 19.778 1.087 ( 0.000 0.000 -19.778) 19.778 2.614 ( 0.000 0.000 15.663) 15.663 2.771 ( 0.000 0.000 1.127) 1.127 2.771 ( 0.000 0.000 1.127) 1.127 5.253 ( 0.000 0.000 -0.707) 0.707 5.298 ( 0.000 0.000 -4.757) 4.757 6.016 ( 0.000 0.000 6.307) 6.307 6.016 ( 0.000 0.000 6.307) 6.307 6.075 ( 0.000 0.000 0.905) 0.905 7.097 ( 0.000 0.000 0.924) 0.924 7.097 ( 0.000 0.000 0.924) 0.924 7.108 ( -0.000 -0.000 0.040) 0.040 7.752 ( 0.000 0.000 0.260) 0.260 7.767 ( -0.000 -0.000 -1.085) 1.085 7.767 ( 0.000 0.000 -1.085) 1.085 12.075 ( 0.000 0.000 1.610) 1.610 12.093 ( 0.000 0.000 -0.040) 0.040 12.635 ( 0.000 0.000 -0.570) 0.570 13.820 ( 0.000 0.000 5.120) 5.120 14.207 ( 0.000 0.000 -0.185) 0.185 14.207 ( 0.000 0.000 -0.185) 0.185 14.297 ( -0.000 -0.000 -6.855) 6.855 ======================= Grid point 412 (35/35) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 12.092 ( 0.000 0.000 0.000) 0.000 12.092 ( 0.000 0.000 0.000) 0.000 12.628 ( 0.000 0.000 0.000) 0.000 13.894 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 =================== 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 3/12288 10.0 207.499 207.499 207.499 -0.000 -0.000 0.000 3/12288 20.0 95.034 95.034 95.034 -0.000 -0.000 0.000 3/12288 30.0 58.607 58.607 58.607 -0.000 0.000 0.000 3/12288 40.0 42.260 42.260 42.260 -0.000 0.000 0.000 3/12288 50.0 32.198 32.198 32.198 0.000 0.000 0.000 3/12288 60.0 25.278 25.278 25.278 0.000 0.000 0.000 3/12288 70.0 20.402 20.402 20.402 -0.000 0.000 0.000 3/12288 80.0 16.904 16.904 16.904 -0.000 0.000 0.000 3/12288 90.0 14.331 14.331 14.331 -0.000 0.000 0.000 3/12288 100.0 12.389 12.389 12.389 -0.000 0.000 0.000 3/12288 110.0 10.885 10.885 10.885 -0.000 0.000 0.000 3/12288 120.0 9.693 9.693 9.693 -0.000 0.000 0.000 3/12288 130.0 8.730 8.730 8.730 -0.000 0.000 0.000 3/12288 140.0 7.938 7.938 7.938 -0.000 0.000 0.000 3/12288 150.0 7.276 7.276 7.276 -0.000 0.000 0.000 3/12288 160.0 6.716 6.716 6.716 -0.000 0.000 0.000 3/12288 170.0 6.236 6.236 6.236 -0.000 0.000 0.000 3/12288 180.0 5.820 5.820 5.820 -0.000 0.000 0.000 3/12288 190.0 5.458 5.458 5.458 -0.000 0.000 0.000 3/12288 200.0 5.138 5.138 5.138 -0.000 0.000 0.000 3/12288 210.0 4.854 4.854 4.854 -0.000 0.000 0.000 3/12288 220.0 4.601 4.601 4.601 -0.000 0.000 0.000 3/12288 230.0 4.373 4.373 4.373 -0.000 0.000 0.000 3/12288 240.0 4.167 4.167 4.167 -0.000 0.000 0.000 3/12288 250.0 3.981 3.981 3.981 -0.000 0.000 0.000 3/12288 260.0 3.810 3.810 3.810 -0.000 0.000 0.000 3/12288 270.0 3.654 3.654 3.654 -0.000 0.000 0.000 3/12288 280.0 3.511 3.511 3.511 -0.000 0.000 0.000 3/12288 290.0 3.378 3.378 3.378 -0.000 0.000 0.000 3/12288 300.0 3.256 3.256 3.256 -0.000 0.000 0.000 3/12288 310.0 3.142 3.142 3.142 -0.000 0.000 0.000 3/12288 320.0 3.036 3.036 3.036 -0.000 0.000 0.000 3/12288 330.0 2.937 2.937 2.937 -0.000 0.000 0.000 3/12288 340.0 2.845 2.845 2.845 -0.000 0.000 0.000 3/12288 350.0 2.758 2.758 2.758 -0.000 0.000 0.000 3/12288 360.0 2.677 2.677 2.677 -0.000 0.000 0.000 3/12288 370.0 2.600 2.600 2.600 -0.000 0.000 0.000 3/12288 380.0 2.528 2.528 2.528 -0.000 0.000 0.000 3/12288 390.0 2.459 2.459 2.459 -0.000 0.000 0.000 3/12288 400.0 2.395 2.395 2.395 -0.000 0.000 0.000 3/12288 410.0 2.333 2.333 2.333 -0.000 0.000 0.000 3/12288 420.0 2.275 2.275 2.275 -0.000 0.000 0.000 3/12288 430.0 2.220 2.220 2.220 -0.000 0.000 0.000 3/12288 440.0 2.167 2.167 2.167 -0.000 0.000 0.000 3/12288 450.0 2.117 2.117 2.117 -0.000 0.000 0.000 3/12288 460.0 2.069 2.069 2.069 -0.000 0.000 0.000 3/12288 470.0 2.024 2.024 2.024 -0.000 0.000 0.000 3/12288 480.0 1.980 1.980 1.980 -0.000 0.000 0.000 3/12288 490.0 1.938 1.938 1.938 -0.000 0.000 0.000 3/12288 500.0 1.898 1.898 1.898 -0.000 0.000 0.000 3/12288 510.0 1.860 1.860 1.860 -0.000 0.000 0.000 3/12288 520.0 1.823 1.823 1.823 -0.000 0.000 0.000 3/12288 530.0 1.787 1.787 1.787 -0.000 0.000 0.000 3/12288 540.0 1.753 1.753 1.753 -0.000 0.000 0.000 3/12288 550.0 1.721 1.721 1.721 -0.000 0.000 0.000 3/12288 560.0 1.689 1.689 1.689 -0.000 0.000 0.000 3/12288 570.0 1.659 1.659 1.659 -0.000 0.000 0.000 3/12288 580.0 1.629 1.629 1.629 -0.000 0.000 0.000 3/12288 590.0 1.601 1.601 1.601 -0.000 0.000 0.000 3/12288 600.0 1.574 1.574 1.574 -0.000 0.000 0.000 3/12288 610.0 1.547 1.547 1.547 -0.000 0.000 0.000 3/12288 620.0 1.522 1.522 1.522 -0.000 0.000 0.000 3/12288 630.0 1.497 1.497 1.497 -0.000 0.000 0.000 3/12288 640.0 1.473 1.473 1.473 -0.000 0.000 0.000 3/12288 650.0 1.450 1.450 1.450 -0.000 0.000 0.000 3/12288 660.0 1.428 1.428 1.428 -0.000 0.000 0.000 3/12288 670.0 1.406 1.406 1.406 -0.000 0.000 0.000 3/12288 680.0 1.385 1.385 1.385 -0.000 0.000 0.000 3/12288 690.0 1.365 1.365 1.365 -0.000 0.000 0.000 3/12288 700.0 1.345 1.345 1.345 -0.000 0.000 0.000 3/12288 710.0 1.326 1.326 1.326 -0.000 0.000 0.000 3/12288 720.0 1.307 1.307 1.307 -0.000 0.000 0.000 3/12288 730.0 1.289 1.289 1.289 -0.000 0.000 0.000 3/12288 740.0 1.271 1.271 1.271 -0.000 0.000 0.000 3/12288 750.0 1.254 1.254 1.254 -0.000 0.000 0.000 3/12288 760.0 1.237 1.237 1.237 -0.000 0.000 0.000 3/12288 770.0 1.221 1.221 1.221 -0.000 0.000 0.000 3/12288 780.0 1.205 1.205 1.205 -0.000 0.000 0.000 3/12288 790.0 1.190 1.190 1.190 -0.000 0.000 0.000 3/12288 800.0 1.175 1.175 1.175 -0.000 0.000 0.000 3/12288 810.0 1.160 1.160 1.160 -0.000 0.000 0.000 3/12288 820.0 1.146 1.146 1.146 -0.000 0.000 0.000 3/12288 830.0 1.132 1.132 1.132 -0.000 0.000 0.000 3/12288 840.0 1.118 1.118 1.118 -0.000 0.000 0.000 3/12288 850.0 1.105 1.105 1.105 -0.000 0.000 0.000 3/12288 860.0 1.092 1.092 1.092 -0.000 0.000 0.000 3/12288 870.0 1.079 1.079 1.079 -0.000 0.000 0.000 3/12288 880.0 1.067 1.067 1.067 -0.000 0.000 0.000 3/12288 890.0 1.055 1.055 1.055 -0.000 0.000 0.000 3/12288 900.0 1.043 1.043 1.043 -0.000 0.000 0.000 3/12288 910.0 1.031 1.031 1.031 -0.000 0.000 0.000 3/12288 920.0 1.020 1.020 1.020 -0.000 0.000 0.000 3/12288 930.0 1.009 1.009 1.009 -0.000 0.000 0.000 3/12288 940.0 0.998 0.998 0.998 -0.000 0.000 0.000 3/12288 950.0 0.987 0.987 0.987 -0.000 0.000 0.000 3/12288 960.0 0.977 0.977 0.977 -0.000 0.000 0.000 3/12288 970.0 0.967 0.967 0.967 -0.000 0.000 0.000 3/12288 980.0 0.957 0.957 0.957 -0.000 0.000 0.000 3/12288 990.0 0.947 0.947 0.947 -0.000 0.000 0.000 3/12288 1000.0 0.938 0.938 0.938 -0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:40:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|