----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:43:03]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.767596720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767596720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): *1 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 2 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 *3 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 *7 Se 0.74361770890818 0.25638229109182 0.15560375117558 78.960 8 Se 0.74361770890818 0.74361770890818 0.34439624882442 78.960 9 Se 0.25638229109182 0.25638229109182 0.65560375117558 78.960 10 Se 0.74361770890818 0.74361770890818 0.65560375117558 78.960 11 Se 0.25638229109182 0.25638229109182 0.34439624882442 78.960 12 Se 0.74361770890818 0.25638229109182 0.84439624882442 78.960 13 Se 0.25638229109182 0.74361770890818 0.84439624882442 78.960 14 Se 0.25638229109182 0.74361770890818 0.15560375117558 78.960 *15 Cs 0.75748193076874 0.75748193076874 0.00000000000000 132.905 16 Cs 0.24251806923127 0.75748193076874 0.50000000000000 132.905 17 Cs 0.75748193076874 0.24251806923127 0.50000000000000 132.905 18 Cs 0.24251806923127 0.24251806923127 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.767596720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767596720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): *1 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 1 2 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 2 *3 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 3 4 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 4 5 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 5 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 6 *7 Se 0.74361770890818 0.25638229109182 0.15560375117558 78.960 > 7 8 Se 0.74361770890818 0.74361770890818 0.34439624882442 78.960 > 8 9 Se 0.25638229109182 0.25638229109182 0.65560375117558 78.960 > 9 10 Se 0.74361770890818 0.74361770890818 0.65560375117558 78.960 > 10 11 Se 0.25638229109182 0.25638229109182 0.34439624882442 78.960 > 11 12 Se 0.74361770890818 0.25638229109182 0.84439624882442 78.960 > 12 13 Se 0.25638229109182 0.74361770890818 0.84439624882442 78.960 > 13 14 Se 0.25638229109182 0.74361770890818 0.15560375117558 78.960 > 14 *15 Cs 0.75748193076874 0.75748193076874 0.00000000000000 132.905 > 15 16 Cs 0.24251806923127 0.75748193076874 0.50000000000000 132.905 > 16 17 Cs 0.75748193076874 0.24251806923127 0.50000000000000 132.905 > 17 18 Cs 0.24251806923127 0.24251806923127 0.00000000000000 132.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.535193440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.535193440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): *1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 2 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 3 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 4 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 5 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 2 6 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 2 7 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 2 8 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 2 *9 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 3 10 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 3 11 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 3 12 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 3 13 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 4 14 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 4 15 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 4 16 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 4 17 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 5 18 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 5 19 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 5 20 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 5 21 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 6 22 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 6 23 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 6 24 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 6 *25 Se 0.37180885445409 0.12819114554591 0.15560375117558 78.960 > 7 26 Se 0.87180885445409 0.12819114554591 0.15560375117558 78.960 > 7 27 Se 0.37180885445409 0.62819114554591 0.15560375117558 78.960 > 7 28 Se 0.87180885445409 0.62819114554591 0.15560375117558 78.960 > 7 29 Se 0.37180885445409 0.37180885445409 0.34439624882442 78.960 > 8 30 Se 0.87180885445409 0.37180885445409 0.34439624882442 78.960 > 8 31 Se 0.37180885445409 0.87180885445409 0.34439624882442 78.960 > 8 32 Se 0.87180885445409 0.87180885445409 0.34439624882442 78.960 > 8 33 Se 0.12819114554591 0.12819114554591 0.65560375117558 78.960 > 9 34 Se 0.62819114554591 0.12819114554591 0.65560375117558 78.960 > 9 35 Se 0.12819114554591 0.62819114554591 0.65560375117558 78.960 > 9 36 Se 0.62819114554591 0.62819114554591 0.65560375117558 78.960 > 9 37 Se 0.37180885445409 0.37180885445409 0.65560375117558 78.960 > 10 38 Se 0.87180885445409 0.37180885445409 0.65560375117558 78.960 > 10 39 Se 0.37180885445409 0.87180885445409 0.65560375117558 78.960 > 10 40 Se 0.87180885445409 0.87180885445409 0.65560375117558 78.960 > 10 41 Se 0.12819114554591 0.12819114554591 0.34439624882442 78.960 > 11 42 Se 0.62819114554591 0.12819114554591 0.34439624882442 78.960 > 11 43 Se 0.12819114554591 0.62819114554591 0.34439624882442 78.960 > 11 44 Se 0.62819114554591 0.62819114554591 0.34439624882442 78.960 > 11 45 Se 0.37180885445409 0.12819114554591 0.84439624882442 78.960 > 12 46 Se 0.87180885445409 0.12819114554591 0.84439624882442 78.960 > 12 47 Se 0.37180885445409 0.62819114554591 0.84439624882442 78.960 > 12 48 Se 0.87180885445409 0.62819114554591 0.84439624882442 78.960 > 12 49 Se 0.12819114554591 0.37180885445409 0.84439624882442 78.960 > 13 50 Se 0.62819114554591 0.37180885445409 0.84439624882442 78.960 > 13 51 Se 0.12819114554591 0.87180885445409 0.84439624882442 78.960 > 13 52 Se 0.62819114554591 0.87180885445409 0.84439624882442 78.960 > 13 53 Se 0.12819114554591 0.37180885445409 0.15560375117558 78.960 > 14 54 Se 0.62819114554591 0.37180885445409 0.15560375117558 78.960 > 14 55 Se 0.12819114554591 0.87180885445409 0.15560375117558 78.960 > 14 56 Se 0.62819114554591 0.87180885445409 0.15560375117558 78.960 > 14 *57 Cs 0.37874096538437 0.37874096538437 0.00000000000000 132.905 > 15 58 Cs 0.87874096538437 0.37874096538437 0.00000000000000 132.905 > 15 59 Cs 0.37874096538437 0.87874096538437 0.00000000000000 132.905 > 15 60 Cs 0.87874096538437 0.87874096538437 0.00000000000000 132.905 > 15 61 Cs 0.12125903461563 0.37874096538437 0.50000000000000 132.905 > 16 62 Cs 0.62125903461563 0.37874096538437 0.50000000000000 132.905 > 16 63 Cs 0.12125903461563 0.87874096538437 0.50000000000000 132.905 > 16 64 Cs 0.62125903461563 0.87874096538437 0.50000000000000 132.905 > 16 65 Cs 0.37874096538437 0.12125903461563 0.50000000000000 132.905 > 17 66 Cs 0.87874096538437 0.12125903461563 0.50000000000000 132.905 > 17 67 Cs 0.37874096538437 0.62125903461563 0.50000000000000 132.905 > 17 68 Cs 0.87874096538437 0.62125903461563 0.50000000000000 132.905 > 17 69 Cs 0.12125903461563 0.12125903461563 0.00000000000000 132.905 > 18 70 Cs 0.62125903461563 0.12125903461563 0.00000000000000 132.905 > 18 71 Cs 0.12125903461563 0.62125903461563 0.00000000000000 132.905 > 18 72 Cs 0.62125903461563 0.62125903461563 0.00000000000000 132.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9082802 0.0000000 0.0000000 0.0000000 6.9082802 0.0000000 0.0000000 0.0000000 5.3267872 -------------------------- Born effective charges -------------------------- 1 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 2 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 3 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 4 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 5 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 6 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 7 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 8 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 9 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 10 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 11 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 12 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 13 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 14 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 15 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 16 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 17 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 18 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 449 Number of blocks in projector: 449 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (449, 436), data: False |-- (81, 77), data: True |-- (86, 84), data: True |-- (134, 129), data: True |-- (148, 146), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.211 Solver_block: 160 / 160 - Time: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.350 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 449 Number of blocks in projector: 449 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (449, 436), data: False |-- (81, 77), data: True |-- (86, 84), data: True |-- (134, 129), data: True |-- (148, 146), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:43:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:09]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.767596720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767596720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): 1 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 2 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 3 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 7 Se 0.74361770890818 0.25638229109182 0.15560375117558 78.960 8 Se 0.74361770890818 0.74361770890818 0.34439624882442 78.960 9 Se 0.25638229109182 0.25638229109182 0.65560375117558 78.960 10 Se 0.74361770890818 0.74361770890818 0.65560375117558 78.960 11 Se 0.25638229109182 0.25638229109182 0.34439624882442 78.960 12 Se 0.74361770890818 0.25638229109182 0.84439624882442 78.960 13 Se 0.25638229109182 0.74361770890818 0.84439624882442 78.960 14 Se 0.25638229109182 0.74361770890818 0.15560375117558 78.960 15 Cs 0.75748193076874 0.75748193076874 0.00000000000000 132.905 16 Cs 0.24251806923127 0.75748193076874 0.50000000000000 132.905 17 Cs 0.75748193076874 0.24251806923127 0.50000000000000 132.905 18 Cs 0.24251806923127 0.24251806923127 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.535193440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.535193440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): 1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 2 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 3 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 4 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 5 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 5 6 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 5 7 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 5 8 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 5 9 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 9 10 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 9 11 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 9 12 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 9 13 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 13 14 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 13 15 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 13 16 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 13 17 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 21 22 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 21 23 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 21 24 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 21 25 Se 0.37180885445409 0.12819114554591 0.15560375117558 78.960 > 25 26 Se 0.87180885445409 0.12819114554591 0.15560375117558 78.960 > 25 27 Se 0.37180885445409 0.62819114554591 0.15560375117558 78.960 > 25 28 Se 0.87180885445409 0.62819114554591 0.15560375117558 78.960 > 25 29 Se 0.37180885445409 0.37180885445409 0.34439624882442 78.960 > 29 30 Se 0.87180885445409 0.37180885445409 0.34439624882442 78.960 > 29 31 Se 0.37180885445409 0.87180885445409 0.34439624882442 78.960 > 29 32 Se 0.87180885445409 0.87180885445409 0.34439624882442 78.960 > 29 33 Se 0.12819114554591 0.12819114554591 0.65560375117558 78.960 > 33 34 Se 0.62819114554591 0.12819114554591 0.65560375117558 78.960 > 33 35 Se 0.12819114554591 0.62819114554591 0.65560375117558 78.960 > 33 36 Se 0.62819114554591 0.62819114554591 0.65560375117558 78.960 > 33 37 Se 0.37180885445409 0.37180885445409 0.65560375117558 78.960 > 37 38 Se 0.87180885445409 0.37180885445409 0.65560375117558 78.960 > 37 39 Se 0.37180885445409 0.87180885445409 0.65560375117558 78.960 > 37 40 Se 0.87180885445409 0.87180885445409 0.65560375117558 78.960 > 37 41 Se 0.12819114554591 0.12819114554591 0.34439624882442 78.960 > 41 42 Se 0.62819114554591 0.12819114554591 0.34439624882442 78.960 > 41 43 Se 0.12819114554591 0.62819114554591 0.34439624882442 78.960 > 41 44 Se 0.62819114554591 0.62819114554591 0.34439624882442 78.960 > 41 45 Se 0.37180885445409 0.12819114554591 0.84439624882442 78.960 > 45 46 Se 0.87180885445409 0.12819114554591 0.84439624882442 78.960 > 45 47 Se 0.37180885445409 0.62819114554591 0.84439624882442 78.960 > 45 48 Se 0.87180885445409 0.62819114554591 0.84439624882442 78.960 > 45 49 Se 0.12819114554591 0.37180885445409 0.84439624882442 78.960 > 49 50 Se 0.62819114554591 0.37180885445409 0.84439624882442 78.960 > 49 51 Se 0.12819114554591 0.87180885445409 0.84439624882442 78.960 > 49 52 Se 0.62819114554591 0.87180885445409 0.84439624882442 78.960 > 49 53 Se 0.12819114554591 0.37180885445409 0.15560375117558 78.960 > 53 54 Se 0.62819114554591 0.37180885445409 0.15560375117558 78.960 > 53 55 Se 0.12819114554591 0.87180885445409 0.15560375117558 78.960 > 53 56 Se 0.62819114554591 0.87180885445409 0.15560375117558 78.960 > 53 57 Cs 0.37874096538437 0.37874096538437 0.00000000000000 132.905 > 57 58 Cs 0.87874096538437 0.37874096538437 0.00000000000000 132.905 > 57 59 Cs 0.37874096538437 0.87874096538437 0.00000000000000 132.905 > 57 60 Cs 0.87874096538437 0.87874096538437 0.00000000000000 132.905 > 57 61 Cs 0.12125903461563 0.37874096538437 0.50000000000000 132.905 > 61 62 Cs 0.62125903461563 0.37874096538437 0.50000000000000 132.905 > 61 63 Cs 0.12125903461563 0.87874096538437 0.50000000000000 132.905 > 61 64 Cs 0.62125903461563 0.87874096538437 0.50000000000000 132.905 > 61 65 Cs 0.37874096538437 0.12125903461563 0.50000000000000 132.905 > 65 66 Cs 0.87874096538437 0.12125903461563 0.50000000000000 132.905 > 65 67 Cs 0.37874096538437 0.62125903461563 0.50000000000000 132.905 > 65 68 Cs 0.87874096538437 0.62125903461563 0.50000000000000 132.905 > 65 69 Cs 0.12125903461563 0.12125903461563 0.00000000000000 132.905 > 69 70 Cs 0.62125903461563 0.12125903461563 0.00000000000000 132.905 > 69 71 Cs 0.12125903461563 0.62125903461563 0.00000000000000 132.905 > 69 72 Cs 0.62125903461563 0.62125903461563 0.00000000000000 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9082802 0.0000000 0.0000000 0.0000000 6.9082802 0.0000000 0.0000000 0.0000000 5.3267872 -------------------------- Born effective charges -------------------------- 1 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 2 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 3 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 4 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 5 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 6 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 7 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 8 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 9 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 10 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 11 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 12 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 13 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 14 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 15 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 16 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 17 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 18 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xyy) 0.00000005 (xyy) 0.00000005 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) 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 23:43:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:16]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mcm (132) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.767596720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767596720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): 1 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 2 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 3 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 5 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 7 Se 0.74361770890818 0.25638229109182 0.15560375117558 78.960 8 Se 0.74361770890818 0.74361770890818 0.34439624882442 78.960 9 Se 0.25638229109182 0.25638229109182 0.65560375117558 78.960 10 Se 0.74361770890818 0.74361770890818 0.65560375117558 78.960 11 Se 0.25638229109182 0.25638229109182 0.34439624882442 78.960 12 Se 0.74361770890818 0.25638229109182 0.84439624882442 78.960 13 Se 0.25638229109182 0.74361770890818 0.84439624882442 78.960 14 Se 0.25638229109182 0.74361770890818 0.15560375117558 78.960 15 Cs 0.75748193076874 0.75748193076874 0.00000000000000 132.905 16 Cs 0.24251806923127 0.75748193076874 0.50000000000000 132.905 17 Cs 0.75748193076874 0.24251806923127 0.50000000000000 132.905 18 Cs 0.24251806923127 0.24251806923127 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.535193440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.535193440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196477399999999 Atomic positions (fractional): 1 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 2 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 3 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 4 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 5 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 5 6 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 5 7 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 5 8 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 5 9 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 9 10 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 9 11 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 9 12 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 9 13 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 13 14 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 13 15 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 13 16 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 13 17 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 21 22 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 21 23 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 21 24 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 21 25 Se 0.37180885445409 0.12819114554591 0.15560375117558 78.960 > 25 26 Se 0.87180885445409 0.12819114554591 0.15560375117558 78.960 > 25 27 Se 0.37180885445409 0.62819114554591 0.15560375117558 78.960 > 25 28 Se 0.87180885445409 0.62819114554591 0.15560375117558 78.960 > 25 29 Se 0.37180885445409 0.37180885445409 0.34439624882442 78.960 > 29 30 Se 0.87180885445409 0.37180885445409 0.34439624882442 78.960 > 29 31 Se 0.37180885445409 0.87180885445409 0.34439624882442 78.960 > 29 32 Se 0.87180885445409 0.87180885445409 0.34439624882442 78.960 > 29 33 Se 0.12819114554591 0.12819114554591 0.65560375117558 78.960 > 33 34 Se 0.62819114554591 0.12819114554591 0.65560375117558 78.960 > 33 35 Se 0.12819114554591 0.62819114554591 0.65560375117558 78.960 > 33 36 Se 0.62819114554591 0.62819114554591 0.65560375117558 78.960 > 33 37 Se 0.37180885445409 0.37180885445409 0.65560375117558 78.960 > 37 38 Se 0.87180885445409 0.37180885445409 0.65560375117558 78.960 > 37 39 Se 0.37180885445409 0.87180885445409 0.65560375117558 78.960 > 37 40 Se 0.87180885445409 0.87180885445409 0.65560375117558 78.960 > 37 41 Se 0.12819114554591 0.12819114554591 0.34439624882442 78.960 > 41 42 Se 0.62819114554591 0.12819114554591 0.34439624882442 78.960 > 41 43 Se 0.12819114554591 0.62819114554591 0.34439624882442 78.960 > 41 44 Se 0.62819114554591 0.62819114554591 0.34439624882442 78.960 > 41 45 Se 0.37180885445409 0.12819114554591 0.84439624882442 78.960 > 45 46 Se 0.87180885445409 0.12819114554591 0.84439624882442 78.960 > 45 47 Se 0.37180885445409 0.62819114554591 0.84439624882442 78.960 > 45 48 Se 0.87180885445409 0.62819114554591 0.84439624882442 78.960 > 45 49 Se 0.12819114554591 0.37180885445409 0.84439624882442 78.960 > 49 50 Se 0.62819114554591 0.37180885445409 0.84439624882442 78.960 > 49 51 Se 0.12819114554591 0.87180885445409 0.84439624882442 78.960 > 49 52 Se 0.62819114554591 0.87180885445409 0.84439624882442 78.960 > 49 53 Se 0.12819114554591 0.37180885445409 0.15560375117558 78.960 > 53 54 Se 0.62819114554591 0.37180885445409 0.15560375117558 78.960 > 53 55 Se 0.12819114554591 0.87180885445409 0.15560375117558 78.960 > 53 56 Se 0.62819114554591 0.87180885445409 0.15560375117558 78.960 > 53 57 Cs 0.37874096538437 0.37874096538437 0.00000000000000 132.905 > 57 58 Cs 0.87874096538437 0.37874096538437 0.00000000000000 132.905 > 57 59 Cs 0.37874096538437 0.87874096538437 0.00000000000000 132.905 > 57 60 Cs 0.87874096538437 0.87874096538437 0.00000000000000 132.905 > 57 61 Cs 0.12125903461563 0.37874096538437 0.50000000000000 132.905 > 61 62 Cs 0.62125903461563 0.37874096538437 0.50000000000000 132.905 > 61 63 Cs 0.12125903461563 0.87874096538437 0.50000000000000 132.905 > 61 64 Cs 0.62125903461563 0.87874096538437 0.50000000000000 132.905 > 61 65 Cs 0.37874096538437 0.12125903461563 0.50000000000000 132.905 > 65 66 Cs 0.87874096538437 0.12125903461563 0.50000000000000 132.905 > 65 67 Cs 0.37874096538437 0.62125903461563 0.50000000000000 132.905 > 65 68 Cs 0.87874096538437 0.62125903461563 0.50000000000000 132.905 > 65 69 Cs 0.12125903461563 0.12125903461563 0.00000000000000 132.905 > 69 70 Cs 0.62125903461563 0.12125903461563 0.00000000000000 132.905 > 69 71 Cs 0.12125903461563 0.62125903461563 0.00000000000000 132.905 > 69 72 Cs 0.62125903461563 0.62125903461563 0.00000000000000 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9082802 0.0000000 0.0000000 0.0000000 6.9082802 0.0000000 0.0000000 0.0000000 5.3267872 -------------------------- Born effective charges -------------------------- 1 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 2 Ti 2.1315989 0.0000000 0.0000000 0.0000000 2.1315989 -0.0000000 0.0000000 0.0000000 0.9269124 3 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 4 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 5 Cu 0.5890749 0.0000000 0.0000000 0.0000000 0.3691539 -0.0000000 0.0000000 0.0000000 0.2417918 6 Cu 0.3691539 0.0000000 0.0000000 0.0000000 0.5890749 -0.0000000 0.0000000 0.0000000 0.2417918 7 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 8 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 9 Se -1.4052936 -0.2874425 -0.8595392 -0.2874425 -1.4052936 -0.8595392 -0.4033041 -0.4033041 -1.3419486 10 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 11 Se -1.4052936 -0.2874425 0.8595392 -0.2874425 -1.4052936 0.8595392 0.4033041 0.4033041 -1.3419486 12 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 13 Se -1.4052936 0.2874425 0.8595392 0.2874425 -1.4052936 -0.8595392 0.4033041 -0.4033041 -1.3419486 14 Se -1.4052936 0.2874425 -0.8595392 0.2874425 -1.4052936 0.8595392 -0.4033041 0.4033041 -1.3419486 15 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 16 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 17 Cs 1.2656733 -0.0196089 0.0000000 -0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 18 Cs 1.2656733 0.0196089 0.0000000 0.0196089 1.2656733 -0.0000000 0.0000000 0.0000000 1.9786492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xyy) 0.00000005 (xyy) 0.00000005 (xyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] 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: 0.53, Number of G-points: 291, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 10.029 ( 0.000 0.000 0.000) 0.000 10.184 ( 0.000 0.000 0.000) 0.000 10.276 ( 0.000 0.000 0.000) 0.000 10.276 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 18.033 0.000 0.000) 18.033 0.364 ( 18.319 0.000 0.000) 18.319 0.675 ( 34.007 0.000 0.000) 34.007 1.206 ( 7.385 0.000 0.000) 7.385 1.231 ( 8.719 0.000 0.000) 8.719 1.390 ( -4.957 0.000 0.000) 4.957 1.461 ( 2.092 0.000 0.000) 2.092 1.579 ( -0.108 0.000 0.000) 0.108 1.589 ( 0.870 0.000 0.000) 0.870 1.707 ( 4.780 0.000 0.000) 4.780 1.823 ( -0.085 0.000 0.000) 0.085 1.938 ( 0.849 0.000 0.000) 0.849 1.966 ( -2.073 0.000 0.000) 2.073 2.084 ( -1.204 0.000 0.000) 1.204 2.111 ( -8.213 0.000 0.000) 8.213 2.126 ( -1.649 0.000 0.000) 1.649 2.128 ( 0.702 0.000 0.000) 0.702 2.130 ( -0.272 0.000 0.000) 0.272 2.303 ( -3.371 0.000 0.000) 3.371 2.365 ( -6.719 0.000 0.000) 6.719 2.404 ( 2.517 0.000 0.000) 2.517 2.460 ( 3.428 0.000 0.000) 3.428 2.489 ( 3.331 0.000 0.000) 3.331 2.559 ( 1.646 0.000 0.000) 1.646 3.041 ( 0.647 0.000 0.000) 0.647 3.057 ( 0.778 0.000 0.000) 0.778 3.790 ( -7.213 0.000 0.000) 7.213 3.792 ( -5.583 0.000 0.000) 5.583 3.978 ( 0.307 0.000 0.000) 0.307 4.027 ( 3.430 0.000 0.000) 3.430 4.031 ( 1.164 0.000 0.000) 1.164 4.091 ( 2.201 0.000 0.000) 2.201 4.510 ( -1.039 0.000 0.000) 1.039 4.522 ( 0.000 0.000 0.000) 0.000 4.566 ( -0.275 0.000 0.000) 0.275 4.580 ( -0.655 0.000 0.000) 0.655 4.692 ( -0.061 0.000 0.000) 0.061 4.751 ( -0.343 0.000 0.000) 0.343 5.151 ( 0.890 0.000 0.000) 0.890 5.151 ( 1.112 0.000 0.000) 1.112 5.183 ( 1.187 0.000 0.000) 1.187 5.206 ( 1.007 0.000 0.000) 1.007 5.478 ( 0.201 0.000 0.000) 0.201 5.481 ( 0.351 0.000 0.000) 0.351 5.490 ( 0.782 0.000 0.000) 0.782 5.538 ( -0.536 0.000 0.000) 0.536 6.723 ( 0.784 0.000 0.000) 0.784 6.729 ( 0.308 0.000 0.000) 0.308 10.030 ( 0.094 0.000 0.000) 0.094 10.164 ( -1.758 0.000 0.000) 1.758 10.284 ( 0.790 0.000 0.000) 0.790 10.303 ( 2.490 0.000 0.000) 2.490 10.397 ( 1.067 0.000 0.000) 1.067 10.631 ( -0.417 0.000 0.000) 0.417 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 16.975 0.000 0.000) 16.975 0.694 ( 15.558 0.000 0.000) 15.558 1.286 ( 28.535 0.000 0.000) 28.535 1.287 ( -4.141 0.000 0.000) 4.141 1.380 ( 5.235 0.000 0.000) 5.235 1.387 ( 10.404 0.000 0.000) 10.404 1.518 ( 3.708 0.000 0.000) 3.708 1.581 ( 0.446 0.000 0.000) 0.446 1.608 ( 0.546 0.000 0.000) 0.546 1.808 ( -0.139 0.000 0.000) 0.139 1.829 ( 4.581 0.000 0.000) 4.581 1.917 ( -2.860 0.000 0.000) 2.860 1.933 ( -9.518 0.000 0.000) 9.518 1.958 ( 1.212 0.000 0.000) 1.212 2.055 ( -1.698 0.000 0.000) 1.698 2.093 ( -4.497 0.000 0.000) 4.497 2.150 ( 5.349 0.000 0.000) 5.349 2.151 ( 2.000 0.000 0.000) 2.000 2.222 ( -5.211 0.000 0.000) 5.211 2.263 ( -1.759 0.000 0.000) 1.759 2.477 ( 5.150 0.000 0.000) 5.150 2.492 ( -0.105 0.000 0.000) 0.105 2.561 ( -1.406 0.000 0.000) 1.406 2.574 ( 5.232 0.000 0.000) 5.232 3.060 ( 1.274 0.000 0.000) 1.274 3.082 ( 1.713 0.000 0.000) 1.713 3.624 ( -9.854 0.000 0.000) 9.854 3.651 ( -9.048 0.000 0.000) 9.048 3.986 ( 0.476 0.000 0.000) 0.476 4.046 ( 0.193 0.000 0.000) 0.193 4.082 ( 2.022 0.000 0.000) 2.022 4.126 ( 1.229 0.000 0.000) 1.229 4.492 ( -0.632 0.000 0.000) 0.632 4.521 ( -0.119 0.000 0.000) 0.119 4.558 ( -0.446 0.000 0.000) 0.446 4.569 ( -0.280 0.000 0.000) 0.280 4.690 ( -0.064 0.000 0.000) 0.064 4.741 ( -0.659 0.000 0.000) 0.659 5.176 ( 1.615 0.000 0.000) 1.615 5.182 ( 1.977 0.000 0.000) 1.977 5.213 ( 1.801 0.000 0.000) 1.801 5.232 ( 1.594 0.000 0.000) 1.594 5.481 ( 0.074 0.000 0.000) 0.074 5.482 ( -0.306 0.000 0.000) 0.306 5.504 ( 0.508 0.000 0.000) 0.508 5.522 ( -1.117 0.000 0.000) 1.117 6.740 ( 0.880 0.000 0.000) 0.880 6.744 ( 1.371 0.000 0.000) 1.371 10.033 ( 0.213 0.000 0.000) 0.213 10.131 ( -1.435 0.000 0.000) 1.435 10.304 ( 1.178 0.000 0.000) 1.178 10.356 ( 2.664 0.000 0.000) 2.664 10.420 ( 1.224 0.000 0.000) 1.224 10.621 ( -0.665 0.000 0.000) 0.665 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 10.158 0.000 0.000) 10.158 0.995 ( 14.397 0.000 0.000) 14.397 1.281 ( 4.088 0.000 0.000) 4.088 1.432 ( 0.867 0.000 0.000) 0.867 1.553 ( 4.118 0.000 0.000) 4.118 1.594 ( 4.408 0.000 0.000) 4.408 1.598 ( -1.206 0.000 0.000) 1.206 1.603 ( 1.938 0.000 0.000) 1.938 1.725 ( 14.534 0.000 0.000) 14.534 1.756 ( -4.460 0.000 0.000) 4.460 1.787 ( -3.229 0.000 0.000) 3.229 1.816 ( -7.892 0.000 0.000) 7.892 1.863 ( -2.170 0.000 0.000) 2.170 1.983 ( 2.425 0.000 0.000) 2.425 2.024 ( -1.408 0.000 0.000) 1.408 2.075 ( 3.757 0.000 0.000) 3.757 2.102 ( -7.144 0.000 0.000) 7.144 2.230 ( 6.932 0.000 0.000) 6.932 2.280 ( 1.843 0.000 0.000) 1.843 2.304 ( 8.295 0.000 0.000) 8.295 2.462 ( -2.633 0.000 0.000) 2.633 2.516 ( -2.810 0.000 0.000) 2.810 2.618 ( 10.236 0.000 0.000) 10.236 2.692 ( 7.458 0.000 0.000) 7.458 3.086 ( 1.231 0.000 0.000) 1.231 3.115 ( 1.429 0.000 0.000) 1.429 3.412 ( -12.194 0.000 0.000) 12.194 3.443 ( -12.514 0.000 0.000) 12.514 3.995 ( 0.417 0.000 0.000) 0.417 4.038 ( -0.852 0.000 0.000) 0.852 4.102 ( 0.148 0.000 0.000) 0.148 4.137 ( -0.035 0.000 0.000) 0.035 4.492 ( 0.552 0.000 0.000) 0.552 4.518 ( -0.166 0.000 0.000) 0.166 4.550 ( -0.339 0.000 0.000) 0.339 4.571 ( 0.441 0.000 0.000) 0.441 4.689 ( -0.057 0.000 0.000) 0.057 4.727 ( -0.766 0.000 0.000) 0.766 5.209 ( 1.709 0.000 0.000) 1.709 5.222 ( 2.044 0.000 0.000) 2.044 5.248 ( 1.723 0.000 0.000) 1.723 5.264 ( 1.609 0.000 0.000) 1.609 5.469 ( -0.985 0.000 0.000) 0.985 5.480 ( -0.221 0.000 0.000) 0.221 5.496 ( -1.408 0.000 0.000) 1.408 5.507 ( -0.130 0.000 0.000) 0.130 6.760 ( 1.043 0.000 0.000) 1.043 6.772 ( 1.368 0.000 0.000) 1.368 10.038 ( 0.247 0.000 0.000) 0.247 10.112 ( -0.529 0.000 0.000) 0.529 10.326 ( 1.012 0.000 0.000) 1.012 10.398 ( 1.597 0.000 0.000) 1.597 10.442 ( 0.922 0.000 0.000) 0.922 10.608 ( -0.611 0.000 0.000) 0.611 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 4.610 0.000 0.000) 4.610 1.226 ( 8.547 0.000 0.000) 8.547 1.405 ( 6.415 0.000 0.000) 6.415 1.437 ( -0.018 0.000 0.000) 0.018 1.499 ( -5.558 0.000 0.000) 5.558 1.578 ( -0.599 0.000 0.000) 0.599 1.632 ( -6.509 0.000 0.000) 6.509 1.653 ( 2.468 0.000 0.000) 2.468 1.673 ( 3.323 0.000 0.000) 3.323 1.679 ( -4.576 0.000 0.000) 4.576 1.784 ( -2.399 0.000 0.000) 2.399 1.844 ( 5.624 0.000 0.000) 5.624 1.902 ( 2.398 0.000 0.000) 2.398 1.961 ( -6.852 0.000 0.000) 6.852 2.005 ( -0.478 0.000 0.000) 0.478 2.031 ( 1.737 0.000 0.000) 1.737 2.145 ( 2.420 0.000 0.000) 2.420 2.299 ( -0.017 0.000 0.000) 0.017 2.374 ( 5.167 0.000 0.000) 5.167 2.410 ( 2.568 0.000 0.000) 2.568 2.412 ( -1.889 0.000 0.000) 1.889 2.474 ( -1.080 0.000 0.000) 1.080 2.869 ( 14.801 0.000 0.000) 14.801 2.887 ( 13.155 0.000 0.000) 13.155 3.103 ( 0.488 0.000 0.000) 0.488 3.134 ( 0.508 0.000 0.000) 0.508 3.155 ( -14.316 0.000 0.000) 14.316 3.173 ( -15.120 0.000 0.000) 15.120 4.001 ( 0.162 0.000 0.000) 0.162 4.023 ( -0.544 0.000 0.000) 0.544 4.098 ( -0.264 0.000 0.000) 0.264 4.133 ( -0.206 0.000 0.000) 0.206 4.504 ( 0.478 0.000 0.000) 0.478 4.516 ( -0.065 0.000 0.000) 0.065 4.546 ( -0.101 0.000 0.000) 0.101 4.580 ( 0.322 0.000 0.000) 0.322 4.688 ( -0.033 0.000 0.000) 0.033 4.715 ( -0.365 0.000 0.000) 0.365 5.235 ( 0.774 0.000 0.000) 0.774 5.253 ( 0.916 0.000 0.000) 0.916 5.274 ( 0.795 0.000 0.000) 0.795 5.288 ( 0.773 0.000 0.000) 0.773 5.451 ( -0.617 0.000 0.000) 0.617 5.474 ( -0.746 0.000 0.000) 0.746 5.475 ( -0.187 0.000 0.000) 0.187 5.502 ( -0.206 0.000 0.000) 0.206 6.776 ( 0.463 0.000 0.000) 0.463 6.792 ( 0.580 0.000 0.000) 0.580 10.041 ( 0.111 0.000 0.000) 0.111 10.107 ( -0.079 0.000 0.000) 0.079 10.340 ( 0.395 0.000 0.000) 0.395 10.418 ( 0.494 0.000 0.000) 0.494 10.454 ( 0.344 0.000 0.000) 0.344 10.599 ( -0.248 0.000 0.000) 0.248 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 13.088 13.088 0.000) 18.510 0.601 ( 14.811 14.811 0.000) 20.946 0.886 ( 21.447 21.447 0.000) 30.330 1.265 ( 6.090 6.090 0.000) 8.612 1.311 ( 6.611 6.611 0.000) 9.349 1.363 ( -3.689 -3.689 0.000) 5.218 1.438 ( 0.006 0.006 0.000) 0.008 1.579 ( -0.287 -0.287 0.000) 0.407 1.592 ( 0.680 0.680 0.000) 0.962 1.782 ( 6.271 6.271 0.000) 8.868 1.816 ( -0.632 -0.632 0.000) 0.894 1.909 ( -1.500 -1.500 0.000) 2.121 1.972 ( -0.085 -0.085 0.000) 0.120 2.026 ( -3.142 -3.142 0.000) 4.443 2.073 ( -4.666 -4.666 0.000) 6.598 2.099 ( 0.220 0.220 0.000) 0.311 2.123 ( 0.304 0.304 0.000) 0.429 2.207 ( 2.032 2.032 0.000) 2.873 2.228 ( -4.113 -4.113 0.000) 5.817 2.331 ( -4.038 -4.038 0.000) 5.711 2.453 ( 0.705 0.705 0.000) 0.996 2.464 ( 2.151 2.151 0.000) 3.042 2.483 ( 0.994 0.994 0.000) 1.405 2.575 ( 0.741 0.741 0.000) 1.048 3.054 ( 1.224 1.224 0.000) 1.731 3.083 ( 1.872 1.872 0.000) 2.648 3.740 ( -5.160 -5.160 0.000) 7.297 3.757 ( -3.929 -3.929 0.000) 5.556 3.926 ( -2.850 -2.850 0.000) 4.031 3.965 ( -2.953 -2.953 0.000) 4.176 4.090 ( 4.075 4.075 0.000) 5.763 4.169 ( 3.993 3.993 0.000) 5.647 4.502 ( -0.407 -0.407 0.000) 0.575 4.527 ( 0.136 0.136 0.000) 0.192 4.552 ( -0.311 -0.311 0.000) 0.440 4.581 ( -0.383 -0.383 0.000) 0.542 4.695 ( 0.291 0.291 0.000) 0.412 4.754 ( 0.119 0.119 0.000) 0.169 5.157 ( 0.669 0.669 0.000) 0.946 5.160 ( 0.894 0.894 0.000) 1.264 5.193 ( 1.026 1.026 0.000) 1.451 5.214 ( 0.846 0.846 0.000) 1.197 5.478 ( -0.195 -0.195 0.000) 0.275 5.486 ( 0.455 0.455 0.000) 0.644 5.493 ( 0.559 0.559 0.000) 0.791 5.538 ( -0.476 -0.476 0.000) 0.674 6.732 ( 0.888 0.888 0.000) 1.256 6.733 ( 0.438 0.438 0.000) 0.620 10.033 ( 0.340 0.340 0.000) 0.481 10.156 ( -0.996 -0.996 0.000) 1.409 10.295 ( 0.974 0.974 0.000) 1.378 10.323 ( 1.941 1.941 0.000) 2.746 10.403 ( 0.911 0.911 0.000) 1.288 10.625 ( -0.552 -0.552 0.000) 0.781 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 15.291 8.991 0.000) 17.739 0.859 ( 12.465 13.599 0.000) 18.447 1.244 ( 0.991 -1.781 0.000) 2.038 1.400 ( 20.259 9.495 0.000) 22.374 1.402 ( 5.407 2.868 0.000) 6.120 1.428 ( 5.978 2.588 0.000) 6.514 1.472 ( 3.147 -3.126 0.000) 4.435 1.572 ( -0.014 -0.695 0.000) 0.696 1.619 ( 2.269 1.442 0.000) 2.688 1.794 ( -1.904 -1.948 0.000) 2.724 1.874 ( -1.089 -1.294 0.000) 1.691 1.898 ( 1.237 2.948 0.000) 3.197 1.933 ( -8.736 -0.250 0.000) 8.740 1.961 ( 0.787 -0.138 0.000) 0.799 2.008 ( 1.385 -3.335 0.000) 3.611 2.086 ( -2.847 2.033 0.000) 3.498 2.161 ( -0.705 -2.536 0.000) 2.632 2.187 ( 3.482 1.190 0.000) 3.680 2.200 ( -1.311 2.944 0.000) 3.223 2.285 ( 0.919 -0.013 0.000) 0.919 2.463 ( 1.429 -1.196 0.000) 1.864 2.496 ( 0.962 -0.009 0.000) 0.962 2.521 ( 1.770 -1.269 0.000) 2.178 2.582 ( 0.846 -0.663 0.000) 1.075 3.085 ( 1.937 2.380 0.000) 3.069 3.121 ( 2.087 3.326 0.000) 3.926 3.599 ( -9.138 -2.601 0.000) 9.501 3.636 ( -8.482 -1.637 0.000) 8.639 3.882 ( -1.935 -7.469 0.000) 7.715 3.923 ( -1.817 -8.044 0.000) 8.246 4.164 ( 3.380 5.244 0.000) 6.239 4.228 ( 2.236 5.784 0.000) 6.201 4.500 ( -0.069 0.994 0.000) 0.997 4.526 ( 0.139 0.403 0.000) 0.426 4.561 ( 1.233 0.284 0.000) 1.265 4.565 ( -1.218 -0.044 0.000) 1.219 4.702 ( 0.354 1.049 0.000) 1.107 4.753 ( -0.303 0.943 0.000) 0.991 5.177 ( 1.422 0.228 0.000) 1.440 5.186 ( 1.762 0.428 0.000) 1.814 5.219 ( 1.515 0.596 0.000) 1.628 5.236 ( 1.351 0.455 0.000) 1.426 5.468 ( -0.915 -0.980 0.000) 1.341 5.494 ( 0.355 0.661 0.000) 0.750 5.507 ( 0.665 0.375 0.000) 0.763 5.517 ( -1.571 -0.701 0.000) 1.720 6.747 ( 0.978 0.648 0.000) 1.173 6.755 ( 1.421 1.033 0.000) 1.756 10.042 ( 0.537 0.907 0.000) 1.054 10.135 ( -0.935 0.311 0.000) 0.986 10.318 ( 1.326 1.345 0.000) 1.889 10.367 ( 2.338 1.087 0.000) 2.578 10.428 ( 1.466 0.879 0.000) 1.709 10.613 ( -0.652 -0.678 0.000) 0.941 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 8.312 10.168 0.000) 13.133 1.066 ( 13.535 6.935 0.000) 15.208 1.272 ( 5.134 -0.602 0.000) 5.169 1.441 ( 0.378 0.845 0.000) 0.925 1.510 ( 1.090 -2.364 0.000) 2.603 1.539 ( 4.045 -4.440 0.000) 6.006 1.595 ( 2.331 -0.408 0.000) 2.367 1.671 ( -0.389 5.002 0.000) 5.018 1.714 ( 0.075 -0.866 0.000) 0.869 1.785 ( 7.411 2.303 0.000) 7.760 1.795 ( -7.067 -1.915 0.000) 7.322 1.798 ( -1.341 0.629 0.000) 1.481 1.845 ( -4.043 -1.744 0.000) 4.403 1.984 ( -1.566 -1.322 0.000) 2.049 2.022 ( 3.364 1.461 0.000) 3.668 2.089 ( -4.874 -1.332 0.000) 5.053 2.110 ( 5.026 3.451 0.000) 6.097 2.237 ( 4.451 2.048 0.000) 4.899 2.279 ( 1.872 -1.095 0.000) 2.169 2.318 ( 1.486 1.194 0.000) 1.907 2.480 ( 0.139 0.967 0.000) 0.977 2.518 ( -0.725 0.990 0.000) 1.227 2.591 ( 10.493 -2.311 0.000) 10.745 2.657 ( 6.865 -3.041 0.000) 7.508 3.121 ( 1.566 3.215 0.000) 3.576 3.157 ( 1.429 3.745 0.000) 4.009 3.397 ( -11.742 -1.496 0.000) 11.837 3.436 ( -12.112 -0.729 0.000) 12.134 3.849 ( -1.450 -10.192 0.000) 10.295 3.888 ( -1.797 -10.242 0.000) 10.399 4.218 ( 2.263 7.063 0.000) 7.416 4.259 ( 1.119 7.311 0.000) 7.396 4.485 ( -1.262 0.181 0.000) 1.275 4.537 ( -1.484 -0.618 0.000) 1.607 4.548 ( 1.837 2.317 0.000) 2.957 4.595 ( 2.009 1.905 0.000) 2.769 4.706 ( 0.038 1.570 0.000) 1.570 4.743 ( -0.690 1.466 0.000) 1.620 5.209 ( 1.687 -0.042 0.000) 1.687 5.223 ( 2.003 0.132 0.000) 2.007 5.248 ( 1.467 0.070 0.000) 1.469 5.264 ( 1.417 0.005 0.000) 1.417 5.443 ( -1.575 -1.894 0.000) 2.463 5.479 ( -2.097 -1.481 0.000) 2.567 5.498 ( 0.056 0.998 0.000) 1.000 5.516 ( 0.226 0.615 0.000) 0.655 6.768 ( 1.071 0.748 0.000) 1.306 6.782 ( 1.323 1.017 0.000) 1.669 10.053 ( 0.507 1.489 0.000) 1.573 10.124 ( -0.240 1.117 0.000) 1.143 10.342 ( 1.124 1.624 0.000) 1.975 10.405 ( 1.540 0.758 0.000) 1.716 10.454 ( 1.138 1.244 0.000) 1.686 10.601 ( -0.525 -0.590 0.000) 0.790 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 4.973 9.028 0.000) 10.307 1.282 ( 7.851 5.505 0.000) 9.589 1.399 ( 5.330 -0.421 0.000) 5.347 1.442 ( -0.067 0.489 0.000) 0.494 1.507 ( -1.002 -1.430 0.000) 1.746 1.573 ( -4.960 2.544 0.000) 5.575 1.610 ( 1.317 -3.286 0.000) 3.541 1.626 ( -4.348 -1.741 0.000) 4.683 1.648 ( 2.501 -0.387 0.000) 2.531 1.669 ( -2.699 -2.475 0.000) 3.662 1.740 ( -4.575 -3.863 0.000) 5.987 1.861 ( 2.042 -0.762 0.000) 2.180 1.913 ( 2.947 1.576 0.000) 3.342 1.962 ( -0.969 -2.076 0.000) 2.291 2.015 ( -1.356 6.476 0.000) 6.616 2.090 ( 2.474 4.494 0.000) 5.130 2.178 ( 1.546 0.609 0.000) 1.662 2.258 ( -2.238 -8.562 0.000) 8.849 2.303 ( 0.128 0.416 0.000) 0.435 2.339 ( 1.817 -1.297 0.000) 2.232 2.487 ( 0.390 1.283 0.000) 1.341 2.526 ( 0.963 3.961 0.000) 4.077 2.850 ( 14.772 -1.431 0.000) 14.841 2.859 ( 13.910 -2.192 0.000) 14.081 3.110 ( -7.944 -0.418 0.000) 7.955 3.130 ( -9.966 -0.381 0.000) 9.973 3.181 ( -5.305 3.193 0.000) 6.192 3.218 ( -4.521 3.910 0.000) 5.978 3.828 ( -0.575 -11.386 0.000) 11.400 3.860 ( -0.825 -10.987 0.000) 11.018 4.249 ( 0.890 9.176 0.000) 9.219 4.274 ( 0.380 8.810 0.000) 8.818 4.463 ( -0.740 -1.445 0.000) 1.624 4.515 ( -0.698 -1.622 0.000) 1.766 4.580 ( 1.125 3.916 0.000) 4.075 4.628 ( 1.131 3.333 0.000) 3.519 4.703 ( -0.175 1.485 0.000) 1.495 4.729 ( -0.535 1.418 0.000) 1.516 5.235 ( 0.804 -0.002 0.000) 0.804 5.254 ( 0.899 0.117 0.000) 0.906 5.271 ( 0.774 -0.227 0.000) 0.806 5.287 ( 0.851 -0.144 0.000) 0.863 5.415 ( -0.987 -2.714 0.000) 2.888 5.444 ( -1.210 -2.395 0.000) 2.683 5.498 ( -0.042 1.276 0.000) 1.276 5.517 ( -0.011 0.928 0.000) 0.928 6.783 ( 0.464 0.761 0.000) 0.891 6.801 ( 0.544 0.919 0.000) 1.068 10.060 ( 0.210 1.847 0.000) 1.859 10.122 ( 0.015 1.495 0.000) 1.495 10.358 ( 0.437 1.782 0.000) 1.835 10.425 ( 0.507 0.748 0.000) 0.904 10.470 ( 0.426 1.517 0.000) 1.576 10.594 ( -0.204 -0.470 0.000) 0.513 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 12.484 12.484 0.000) 17.655 1.103 ( 10.633 10.633 0.000) 15.037 1.213 ( -0.790 -0.790 0.000) 1.118 1.437 ( -0.069 -0.069 0.000) 0.097 1.451 ( 0.340 0.340 0.000) 0.481 1.470 ( 2.546 2.546 0.000) 3.600 1.565 ( 0.204 0.204 0.000) 0.289 1.663 ( 16.017 16.017 0.000) 22.651 1.671 ( 3.944 3.944 0.000) 5.577 1.739 ( -3.530 -3.530 0.000) 4.992 1.827 ( -2.364 -2.364 0.000) 3.343 1.869 ( -4.520 -4.520 0.000) 6.392 1.898 ( -4.140 -4.140 0.000) 5.855 1.979 ( -0.626 -0.626 0.000) 0.885 2.016 ( 2.648 2.648 0.000) 3.745 2.082 ( -3.169 -3.169 0.000) 4.482 2.147 ( 3.317 3.317 0.000) 4.691 2.220 ( -0.539 -0.539 0.000) 0.762 2.285 ( 2.441 2.441 0.000) 3.452 2.291 ( 7.460 7.460 0.000) 10.550 2.436 ( -0.902 -0.902 0.000) 1.275 2.486 ( -0.916 -0.916 0.000) 1.296 2.536 ( 2.136 2.136 0.000) 3.021 2.556 ( -1.409 -1.409 0.000) 1.992 3.141 ( 3.037 3.037 0.000) 4.295 3.187 ( 3.105 3.105 0.000) 4.391 3.518 ( -6.186 -6.186 0.000) 8.749 3.574 ( -5.460 -5.460 0.000) 7.721 3.739 ( -6.675 -6.675 0.000) 9.439 3.775 ( -6.727 -6.727 0.000) 9.514 4.257 ( 4.372 4.372 0.000) 6.183 4.319 ( 3.706 3.706 0.000) 5.242 4.528 ( 0.064 0.064 0.000) 0.090 4.536 ( 2.289 2.289 0.000) 3.237 4.561 ( -0.450 -0.450 0.000) 0.636 4.584 ( 2.084 2.084 0.000) 2.947 4.725 ( 1.204 1.204 0.000) 1.703 4.769 ( 0.634 0.634 0.000) 0.896 5.186 ( 0.777 0.777 0.000) 1.099 5.200 ( 1.077 1.077 0.000) 1.524 5.234 ( 0.900 0.900 0.000) 1.273 5.249 ( 0.797 0.797 0.000) 1.127 5.441 ( -1.806 -1.806 0.000) 2.554 5.490 ( -2.087 -2.087 0.000) 2.952 5.506 ( 0.552 0.552 0.000) 0.781 5.517 ( 0.632 0.632 0.000) 0.894 6.764 ( 1.131 1.131 0.000) 1.600 6.780 ( 1.457 1.457 0.000) 2.061 10.065 ( 1.350 1.350 0.000) 1.909 10.141 ( 0.427 0.427 0.000) 0.604 10.350 ( 1.833 1.833 0.000) 2.593 10.395 ( 1.655 1.655 0.000) 2.340 10.454 ( 1.670 1.670 0.000) 2.361 10.599 ( -0.625 -0.625 0.000) 0.884 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 3.744 3.866 0.000) 5.382 1.236 ( 11.494 9.974 0.000) 15.218 1.295 ( 8.082 4.407 0.000) 9.205 1.448 ( -0.182 -0.461 0.000) 0.496 1.463 ( 2.637 -2.819 0.000) 3.860 1.487 ( -0.504 0.010 0.000) 0.504 1.584 ( 1.605 -0.542 0.000) 1.694 1.665 ( -3.876 -3.995 0.000) 5.566 1.756 ( -5.982 -2.175 0.000) 6.365 1.757 ( 2.007 2.713 0.000) 3.375 1.776 ( -5.332 -3.868 0.000) 6.587 1.793 ( -3.516 -0.824 0.000) 3.611 1.882 ( 1.847 4.299 0.000) 4.679 1.982 ( 3.779 2.637 0.000) 4.608 2.036 ( 2.104 -0.418 0.000) 2.145 2.039 ( -1.709 -3.601 0.000) 3.986 2.207 ( 2.731 5.336 0.000) 5.994 2.264 ( 3.521 0.486 0.000) 3.554 2.330 ( -3.336 6.895 0.000) 7.659 2.338 ( 1.705 3.174 0.000) 3.602 2.470 ( -0.465 -2.132 0.000) 2.182 2.557 ( 12.631 -0.905 0.000) 12.663 2.561 ( 3.448 1.707 0.000) 3.847 2.602 ( 5.428 -1.092 0.000) 5.537 3.189 ( 1.286 3.235 0.000) 3.481 3.232 ( 1.094 3.506 0.000) 3.673 3.358 ( -9.662 -2.336 0.000) 9.941 3.414 ( -10.391 -1.561 0.000) 10.507 3.641 ( -3.520 -11.076 0.000) 11.622 3.680 ( -3.350 -11.184 0.000) 11.675 4.334 ( 3.761 4.799 0.000) 6.097 4.379 ( 2.767 4.872 0.000) 5.603 4.510 ( -1.640 2.382 0.000) 2.892 4.541 ( -1.665 1.139 0.000) 2.017 4.597 ( 3.468 2.705 0.000) 4.398 4.638 ( 3.195 2.497 0.000) 4.055 4.742 ( 0.404 1.913 0.000) 1.955 4.774 ( -0.136 1.599 0.000) 1.605 5.208 ( 1.385 -0.003 0.000) 1.385 5.227 ( 1.696 0.260 0.000) 1.716 5.251 ( 0.871 0.246 0.000) 0.905 5.265 ( 0.876 0.187 0.000) 0.896 5.399 ( -2.442 -2.608 0.000) 3.573 5.440 ( -2.872 -2.567 0.000) 3.852 5.514 ( 0.275 0.676 0.000) 0.729 5.528 ( 0.381 0.553 0.000) 0.672 6.787 ( 1.096 1.180 0.000) 1.610 6.806 ( 1.192 1.347 0.000) 1.799 10.090 ( 1.176 2.242 0.000) 2.531 10.151 ( 0.557 1.647 0.000) 1.738 10.383 ( 1.461 2.395 0.000) 2.806 10.425 ( 1.416 1.272 0.000) 1.903 10.486 ( 1.509 1.944 0.000) 2.461 10.590 ( -0.373 -0.479 0.000) 0.607 ======================= Grid point 22 (12/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 7.468 3.870 0.000) 8.412 1.412 ( 5.720 6.653 0.000) 8.774 1.413 ( 2.480 2.516 0.000) 3.533 1.451 ( 0.636 0.734 0.000) 0.971 1.470 ( -0.951 -1.191 0.000) 1.524 1.538 ( 5.110 -3.621 0.000) 6.263 1.589 ( -4.977 -2.228 0.000) 5.453 1.608 ( -0.511 -0.780 0.000) 0.932 1.615 ( -5.131 -2.269 0.000) 5.611 1.660 ( -6.042 -3.935 0.000) 7.210 1.693 ( -0.801 5.553 0.000) 5.610 1.814 ( -0.795 -3.225 0.000) 3.322 1.883 ( 0.074 -4.454 0.000) 4.455 2.027 ( 1.064 7.273 0.000) 7.351 2.034 ( 1.392 -7.542 0.000) 7.670 2.100 ( 2.445 -4.338 0.000) 4.980 2.219 ( -0.978 5.116 0.000) 5.208 2.253 ( -3.391 10.889 0.000) 11.405 2.316 ( 1.418 1.711 0.000) 2.222 2.343 ( -0.126 1.235 0.000) 1.242 2.467 ( 0.044 -2.847 0.000) 2.848 2.613 ( 1.336 4.863 0.000) 5.043 2.824 ( 14.321 -1.336 0.000) 14.384 2.824 ( 15.491 -1.276 0.000) 15.543 3.087 ( -12.131 -1.619 0.000) 12.239 3.120 ( -13.693 -0.619 0.000) 13.707 3.258 ( -0.236 4.089 0.000) 4.096 3.297 ( -0.496 3.817 0.000) 3.850 3.598 ( -1.100 -12.493 0.000) 12.541 3.637 ( -1.134 -12.151 0.000) 12.204 4.403 ( 3.406 5.354 0.000) 6.346 4.430 ( 2.295 6.652 0.000) 7.037 4.467 ( -2.784 3.074 0.000) 4.147 4.501 ( -2.093 0.852 0.000) 2.260 4.655 ( 2.053 3.651 0.000) 4.189 4.693 ( 2.032 3.219 0.000) 3.807 4.740 ( -0.430 2.059 0.000) 2.104 4.764 ( -0.716 2.016 0.000) 2.140 5.233 ( 0.959 -0.165 0.000) 0.973 5.256 ( 0.966 0.138 0.000) 0.976 5.266 ( 0.581 -0.296 0.000) 0.652 5.282 ( 0.846 -0.354 0.000) 0.917 5.356 ( -1.639 -3.328 0.000) 3.710 5.389 ( -1.941 -3.207 0.000) 3.749 5.517 ( 0.065 0.764 0.000) 0.767 5.532 ( 0.094 0.570 0.000) 0.577 6.803 ( 0.453 1.157 0.000) 1.242 6.823 ( 0.455 1.192 0.000) 1.275 10.107 ( 0.465 2.801 0.000) 2.840 10.160 ( 0.271 2.266 0.000) 2.282 10.403 ( 0.551 2.682 0.000) 2.738 10.445 ( 0.545 1.267 0.000) 1.379 10.507 ( 0.607 2.233 0.000) 2.314 10.585 ( -0.135 -0.358 0.000) 0.383 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 4.509 4.509 0.000) 6.377 1.385 ( 3.932 3.932 0.000) 5.561 1.407 ( 4.853 4.853 0.000) 6.864 1.441 ( 0.652 0.652 0.000) 0.922 1.455 ( 3.590 3.590 0.000) 5.077 1.482 ( -0.861 -0.861 0.000) 1.218 1.581 ( 0.313 0.313 0.000) 0.443 1.586 ( -3.853 -3.853 0.000) 5.450 1.682 ( -4.686 -4.686 0.000) 6.627 1.715 ( -3.287 -3.287 0.000) 4.649 1.756 ( -1.080 -1.080 0.000) 1.527 1.781 ( -1.136 -1.136 0.000) 1.606 1.876 ( -4.391 -4.391 0.000) 6.210 1.975 ( -2.224 -2.224 0.000) 3.145 1.983 ( -2.191 -2.191 0.000) 3.098 2.094 ( 4.114 4.114 0.000) 5.818 2.282 ( 2.152 2.152 0.000) 3.043 2.302 ( 2.788 2.788 0.000) 3.942 2.420 ( -2.084 -2.084 0.000) 2.947 2.477 ( 8.368 8.368 0.000) 11.834 2.495 ( 5.112 5.112 0.000) 7.230 2.546 ( 2.697 2.697 0.000) 3.815 2.571 ( 6.108 6.108 0.000) 8.638 2.652 ( 3.387 3.387 0.000) 4.790 3.212 ( -2.708 -2.708 0.000) 3.830 3.272 ( -0.844 -0.844 0.000) 1.194 3.318 ( -1.007 -1.007 0.000) 1.424 3.371 ( -2.911 -2.911 0.000) 4.117 3.444 ( -8.298 -8.298 0.000) 11.735 3.476 ( -8.462 -8.462 0.000) 11.968 4.406 ( 2.893 2.893 0.000) 4.092 4.447 ( 2.511 2.511 0.000) 3.551 4.559 ( 2.048 2.048 0.000) 2.896 4.573 ( 1.570 1.570 0.000) 2.221 4.654 ( 3.308 3.308 0.000) 4.678 4.691 ( 3.001 3.001 0.000) 4.244 4.771 ( 0.938 0.938 0.000) 1.327 4.798 ( 0.719 0.719 0.000) 1.017 5.212 ( 0.492 0.492 0.000) 0.696 5.236 ( 0.757 0.757 0.000) 1.071 5.257 ( 0.321 0.321 0.000) 0.453 5.271 ( 0.336 0.336 0.000) 0.475 5.344 ( -2.975 -2.975 0.000) 4.208 5.384 ( -3.171 -3.171 0.000) 4.484 5.524 ( 0.328 0.328 0.000) 0.464 5.536 ( 0.298 0.298 0.000) 0.421 6.809 ( 1.058 1.058 0.000) 1.496 6.830 ( 1.001 1.001 0.000) 1.416 10.132 ( 1.941 1.941 0.000) 2.745 10.182 ( 1.442 1.442 0.000) 2.040 10.427 ( 1.964 1.964 0.000) 2.777 10.451 ( 1.277 1.277 0.000) 1.806 10.523 ( 1.759 1.759 0.000) 2.488 10.584 ( -0.171 -0.171 0.000) 0.242 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 4.633 3.716 0.000) 5.939 1.436 ( 0.844 -0.209 0.000) 0.869 1.449 ( 4.360 0.803 0.000) 4.433 1.460 ( -1.240 -0.494 0.000) 1.335 1.492 ( 3.910 -0.826 0.000) 3.997 1.527 ( -1.803 -3.326 0.000) 3.783 1.542 ( 2.646 4.101 0.000) 4.881 1.587 ( -0.422 -0.874 0.000) 0.970 1.591 ( -4.525 -2.816 0.000) 5.330 1.614 ( -7.582 0.553 0.000) 7.603 1.729 ( -0.685 -4.319 0.000) 4.373 1.781 ( -2.815 -5.404 0.000) 6.093 1.803 ( 3.074 3.696 0.000) 4.807 1.929 ( -3.439 -1.394 0.000) 3.711 1.969 ( 0.399 -8.296 0.000) 8.306 2.132 ( 0.518 2.197 0.000) 2.257 2.304 ( 0.424 2.947 0.000) 2.978 2.340 ( 0.934 0.583 0.000) 1.101 2.397 ( -0.388 -3.831 0.000) 3.851 2.490 ( -0.532 14.269 0.000) 14.279 2.504 ( -0.577 13.911 0.000) 13.923 2.699 ( 1.397 3.710 0.000) 3.964 2.795 ( 13.022 -1.674 0.000) 13.129 2.808 ( 16.390 -0.522 0.000) 16.398 3.055 ( -11.535 -1.590 0.000) 11.644 3.107 ( -13.913 -0.685 0.000) 13.930 3.325 ( 0.765 2.072 0.000) 2.209 3.351 ( -2.001 -12.341 0.000) 12.502 3.356 ( 0.671 1.816 0.000) 1.936 3.393 ( -1.635 -12.684 0.000) 12.789 4.447 ( 1.235 1.242 0.000) 1.751 4.483 ( 1.068 0.764 0.000) 1.313 4.580 ( 0.310 6.300 0.000) 6.307 4.588 ( 0.191 6.002 0.000) 6.005 4.716 ( 2.523 2.576 0.000) 3.606 4.747 ( 2.386 2.319 0.000) 3.327 4.774 ( -0.561 1.228 0.000) 1.351 4.798 ( -0.654 1.240 0.000) 1.402 5.228 ( 1.008 -0.377 0.000) 1.077 5.257 ( 1.171 -0.133 0.000) 1.178 5.262 ( 0.199 -0.063 0.000) 0.208 5.277 ( 0.326 -0.117 0.000) 0.346 5.292 ( -2.112 -3.127 0.000) 3.773 5.326 ( -2.379 -3.129 0.000) 3.931 5.528 ( 0.085 0.330 0.000) 0.340 5.539 ( 0.073 0.214 0.000) 0.226 6.824 ( 0.420 1.001 0.000) 1.085 6.843 ( 0.354 0.844 0.000) 0.915 10.159 ( 0.760 2.435 0.000) 2.551 10.203 ( 0.574 1.969 0.000) 2.051 10.453 ( 0.697 2.314 0.000) 2.417 10.470 ( 0.587 1.228 0.000) 1.361 10.549 ( 0.767 1.895 0.000) 2.044 10.582 ( -0.084 -0.006 0.000) 0.084 ======================= Grid point 40 (15/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.364 0.364 0.000) 0.515 1.448 ( -0.190 -0.190 0.000) 0.268 1.448 ( 0.450 0.450 0.000) 0.636 1.474 ( -1.637 -1.637 0.000) 2.315 1.502 ( 1.502 1.502 0.000) 2.125 1.510 ( 5.391 5.391 0.000) 7.624 1.545 ( -1.343 -1.343 0.000) 1.900 1.560 ( -0.411 -0.411 0.000) 0.581 1.593 ( 0.312 0.312 0.000) 0.442 1.609 ( -1.699 -1.699 0.000) 2.402 1.645 ( -2.743 -2.743 0.000) 3.879 1.689 ( -4.184 -4.184 0.000) 5.917 1.823 ( -4.902 -4.902 0.000) 6.932 1.883 ( 4.145 4.145 0.000) 5.861 1.932 ( -0.480 -0.480 0.000) 0.679 2.144 ( -0.063 -0.063 0.000) 0.089 2.336 ( -1.932 -1.932 0.000) 2.733 2.341 ( 0.978 0.978 0.000) 1.383 2.348 ( 0.298 0.298 0.000) 0.422 2.748 ( 1.309 1.309 0.000) 1.851 2.761 ( 3.862 3.862 0.000) 5.461 2.779 ( 8.557 8.557 0.000) 12.102 2.793 ( 8.585 8.585 0.000) 12.141 2.809 ( 7.732 7.732 0.000) 10.935 3.013 ( -4.790 -4.790 0.000) 6.775 3.079 ( -6.211 -6.211 0.000) 8.783 3.115 ( -8.661 -8.661 0.000) 12.248 3.138 ( -8.965 -8.965 0.000) 12.679 3.363 ( 0.972 0.972 0.000) 1.375 3.390 ( 0.815 0.815 0.000) 1.152 4.466 ( 0.582 0.582 0.000) 0.824 4.494 ( 0.354 0.354 0.000) 0.500 4.675 ( 2.963 2.963 0.000) 4.191 4.680 ( 2.894 2.894 0.000) 4.093 4.754 ( 1.503 1.503 0.000) 2.125 4.780 ( -0.602 -0.602 0.000) 0.851 4.782 ( 1.377 1.377 0.000) 1.947 4.805 ( -0.541 -0.541 0.000) 0.765 5.224 ( 0.162 0.162 0.000) 0.229 5.243 ( -1.734 -1.734 0.000) 2.453 5.256 ( 0.279 0.279 0.000) 0.395 5.262 ( 0.021 0.021 0.000) 0.029 5.277 ( 0.041 0.041 0.000) 0.058 5.277 ( -1.807 -1.807 0.000) 2.556 5.531 ( 0.077 0.077 0.000) 0.109 5.541 ( 0.031 0.031 0.000) 0.044 6.838 ( 0.389 0.389 0.000) 0.551 6.854 ( 0.283 0.283 0.000) 0.400 10.193 ( 0.955 0.955 0.000) 1.350 10.230 ( 0.771 0.771 0.000) 1.091 10.485 ( 0.868 0.868 0.000) 1.228 10.488 ( 0.548 0.548 0.000) 0.775 10.575 ( 0.774 0.774 0.000) 1.094 10.583 ( 0.028 0.028 0.000) 0.040 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 0.000 19.181) 19.181 0.342 ( -0.000 -0.000 19.181) 19.181 0.519 ( 0.000 0.000 29.045) 29.045 0.965 ( 0.000 0.000 -14.825) 14.825 0.965 ( 0.000 0.000 -14.825) 14.825 1.443 ( 0.000 0.000 -21.006) 21.006 1.514 ( -0.000 0.000 3.510) 3.510 1.514 ( -0.000 -0.000 3.510) 3.510 1.622 ( -0.000 -0.000 5.754) 5.754 1.622 ( 0.000 0.000 5.754) 5.754 1.843 ( 0.000 0.000 2.183) 2.183 1.892 ( -0.000 -0.000 -3.910) 3.910 1.892 ( -0.000 -0.000 -3.910) 3.910 1.957 ( 0.000 0.000 -3.088) 3.088 2.073 ( 0.000 0.000 -0.684) 0.684 2.091 ( -0.000 -0.000 -0.654) 0.654 2.354 ( 0.000 0.000 12.724) 12.724 2.385 ( -0.000 -0.000 0.475) 0.475 2.385 ( -0.000 -0.000 0.475) 0.475 2.398 ( -0.000 -0.000 2.869) 2.869 2.452 ( 0.000 0.000 -0.268) 0.268 2.452 ( 0.000 0.000 -0.268) 0.268 2.502 ( -0.000 -0.000 -1.952) 1.952 2.628 ( 0.000 -0.000 -2.719) 2.719 3.061 ( 0.000 -0.000 1.205) 1.205 3.155 ( 0.000 0.000 -2.976) 2.976 3.857 ( -0.000 -0.000 0.562) 0.562 3.876 ( 0.000 0.000 -0.283) 0.283 3.979 ( 0.000 0.000 0.391) 0.391 3.979 ( 0.000 0.000 0.391) 0.391 4.012 ( -0.000 -0.000 -0.408) 0.408 4.012 ( 0.000 0.000 -0.408) 0.408 4.523 ( 0.000 0.000 0.128) 0.128 4.523 ( 0.000 0.000 0.128) 0.128 4.567 ( -0.000 -0.000 -0.126) 0.126 4.567 ( 0.000 0.000 -0.126) 0.126 4.757 ( 0.000 -0.000 0.277) 0.277 4.770 ( -0.000 -0.000 -0.320) 0.320 5.140 ( -0.000 -0.000 0.014) 0.014 5.142 ( 0.000 0.000 -0.044) 0.044 5.175 ( -0.000 -0.000 0.416) 0.416 5.192 ( -0.000 -0.000 -0.380) 0.380 5.477 ( 0.000 0.000 0.067) 0.067 5.477 ( 0.000 0.000 0.067) 0.067 5.480 ( 0.000 0.000 -0.071) 0.071 5.480 ( 0.000 0.000 -0.071) 0.071 6.717 ( 0.000 0.000 0.181) 0.181 6.725 ( -0.000 -0.000 -0.174) 0.174 10.166 ( -0.000 0.000 0.331) 0.331 10.181 ( 0.000 0.000 -0.330) 0.330 10.286 ( -0.000 -0.000 0.984) 0.984 10.286 ( 0.000 0.000 0.984) 0.984 10.376 ( 0.000 0.000 -0.964) 0.964 10.376 ( 0.000 0.000 -0.964) 0.964 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 11.841 0.000 12.725) 17.382 0.501 ( 13.395 0.000 13.223) 18.822 0.840 ( 26.119 0.000 16.335) 30.806 1.032 ( 4.945 0.000 -15.503) 16.273 1.042 ( 7.369 0.000 -14.147) 15.951 1.445 ( 1.318 0.000 -5.427) 5.585 1.531 ( 1.372 0.000 2.316) 2.692 1.579 ( 5.909 0.000 -6.901) 9.085 1.633 ( 1.273 0.000 7.116) 7.229 1.657 ( 3.314 0.000 7.201) 7.927 1.840 ( -0.204 0.000 1.815) 1.826 1.898 ( 0.351 0.000 -3.480) 3.498 1.938 ( -1.333 0.000 -2.792) 3.094 1.998 ( 6.675 0.000 -7.119) 9.759 2.076 ( -1.628 0.000 -0.559) 1.721 2.078 ( 0.621 0.000 -1.085) 1.251 2.202 ( -13.588 0.000 3.265) 13.975 2.237 ( -8.231 0.000 3.809) 9.070 2.369 ( -5.948 0.000 3.733) 7.023 2.384 ( -5.073 0.000 2.707) 5.750 2.416 ( 2.269 0.000 1.222) 2.577 2.473 ( 2.243 0.000 -0.752) 2.366 2.535 ( -0.525 0.000 4.161) 4.194 2.554 ( 2.169 0.000 -0.290) 2.188 3.059 ( 0.301 0.000 0.267) 0.403 3.060 ( -1.802 0.000 1.149) 2.138 3.790 ( -7.059 0.000 0.062) 7.059 3.792 ( -5.918 0.000 -0.028) 5.918 3.990 ( 0.636 0.000 1.110) 1.280 4.023 ( 1.951 0.000 -0.507) 2.016 4.035 ( 2.687 0.000 0.491) 2.731 4.072 ( 3.250 0.000 -1.541) 3.597 4.514 ( -0.873 0.000 0.351) 0.941 4.524 ( -0.006 0.000 0.070) 0.070 4.564 ( -0.332 0.000 -0.224) 0.401 4.565 ( -0.378 0.000 -0.799) 0.884 4.723 ( -1.799 0.000 2.056) 2.732 4.750 ( -0.569 0.000 -0.071) 0.573 5.151 ( 0.952 0.000 -0.010) 0.952 5.151 ( 1.054 0.000 -0.017) 1.054 5.186 ( 1.158 0.000 0.384) 1.220 5.203 ( 1.031 0.000 -0.353) 1.090 5.480 ( 0.209 0.000 0.124) 0.243 5.482 ( 0.302 0.000 0.072) 0.310 5.491 ( 0.942 0.000 0.171) 0.958 5.518 ( 1.031 0.000 -1.472) 1.797 6.723 ( 0.713 0.000 0.068) 0.716 6.728 ( 0.367 0.000 -0.113) 0.384 10.071 ( -2.441 0.000 3.363) 4.155 10.153 ( -2.111 0.000 -1.206) 2.431 10.295 ( 0.824 0.000 1.206) 1.461 10.317 ( 2.405 0.000 1.139) 2.661 10.395 ( 1.749 0.000 0.169) 1.757 10.536 ( 4.913 0.000 -7.431) 8.908 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 14.476 0.000 5.493) 15.484 0.773 ( 13.567 0.000 8.165) 15.835 1.107 ( 3.659 0.000 -12.175) 12.713 1.214 ( 9.904 0.000 -12.707) 16.111 1.355 ( 24.255 0.000 6.684) 25.159 1.476 ( 1.028 0.000 2.858) 3.037 1.564 ( 2.736 0.000 1.412) 3.079 1.679 ( 3.561 0.000 8.789) 9.483 1.680 ( -0.498 0.000 7.825) 7.841 1.764 ( 10.089 0.000 -6.813) 12.174 1.832 ( -0.817 0.000 2.141) 2.292 1.892 ( -4.209 0.000 -2.466) 4.878 1.908 ( 1.231 0.000 -4.016) 4.200 1.950 ( -9.067 0.000 0.443) 9.077 2.049 ( -2.926 0.000 -0.376) 2.950 2.076 ( -5.397 0.000 -1.581) 5.624 2.110 ( 4.662 0.000 -3.178) 5.642 2.134 ( 2.733 0.000 -1.690) 3.213 2.253 ( -5.627 0.000 2.735) 6.256 2.292 ( -2.683 0.000 1.772) 3.215 2.488 ( 4.835 0.000 1.119) 4.963 2.507 ( -0.270 0.000 1.026) 1.061 2.561 ( -1.078 0.000 0.085) 1.081 2.568 ( 4.202 0.000 -0.457) 4.227 3.064 ( 1.246 0.000 0.380) 1.303 3.079 ( 1.612 0.000 -0.324) 1.645 3.627 ( -9.735 0.000 0.373) 9.742 3.646 ( -9.157 0.000 -0.471) 9.169 3.999 ( 0.294 0.000 1.283) 1.316 4.041 ( 0.168 0.000 -0.654) 0.675 4.087 ( 2.003 0.000 0.574) 2.084 4.118 ( 1.487 0.000 -0.838) 1.707 4.498 ( -0.472 0.000 0.726) 0.866 4.523 ( -0.076 0.000 0.060) 0.097 4.555 ( -0.466 0.000 -0.308) 0.559 4.557 ( -0.277 0.000 -0.959) 0.998 4.704 ( -0.533 0.000 1.252) 1.360 4.737 ( -0.750 0.000 -0.431) 0.865 5.176 ( 1.669 0.000 0.088) 1.671 5.181 ( 1.926 0.000 -0.108) 1.929 5.216 ( 1.767 0.000 0.316) 1.795 5.229 ( 1.620 0.000 -0.296) 1.647 5.483 ( 0.055 0.000 0.117) 0.130 5.484 ( -0.243 0.000 0.097) 0.261 5.505 ( 0.362 0.000 0.132) 0.385 5.517 ( -0.771 0.000 -0.426) 0.881 6.741 ( 0.960 0.000 0.046) 0.961 6.743 ( 1.317 0.000 -0.081) 1.319 10.050 ( -0.314 0.000 1.757) 1.784 10.118 ( -1.354 0.000 -1.372) 1.928 10.316 ( 1.202 0.000 1.286) 1.760 10.361 ( 2.033 0.000 -0.088) 2.035 10.431 ( 1.792 0.000 1.854) 2.578 10.578 ( 0.615 0.000 -4.311) 4.355 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 9.068 0.000 4.682) 10.205 1.012 ( 13.445 0.000 1.802) 13.565 1.219 ( 8.116 0.000 -4.280) 9.176 1.384 ( 6.757 0.000 -10.709) 12.662 1.483 ( -0.091 0.000 3.406) 3.407 1.570 ( 2.713 0.000 -2.351) 3.590 1.627 ( -3.372 0.000 3.135) 4.604 1.729 ( -4.625 0.000 1.970) 5.027 1.750 ( 7.437 0.000 5.118) 9.028 1.782 ( -3.716 0.000 2.611) 4.541 1.810 ( 7.164 0.000 3.869) 8.142 1.831 ( -7.149 0.000 1.868) 7.389 1.858 ( -3.096 0.000 -0.741) 3.183 1.953 ( 2.686 0.000 -3.309) 4.262 1.986 ( -3.457 0.000 -2.869) 4.492 2.035 ( 4.981 0.000 -4.137) 6.475 2.143 ( -3.200 0.000 3.009) 4.393 2.232 ( 6.705 0.000 0.863) 6.761 2.246 ( 4.740 0.000 -2.913) 5.563 2.303 ( 4.340 0.000 -0.932) 4.438 2.476 ( -2.372 0.000 1.359) 2.733 2.514 ( -2.378 0.000 -0.326) 2.400 2.629 ( 9.498 0.000 1.175) 9.570 2.682 ( 7.638 0.000 -1.142) 7.723 3.090 ( 1.261 0.000 0.472) 1.347 3.111 ( 1.401 0.000 -0.431) 1.466 3.416 ( -12.222 0.000 0.478) 12.231 3.438 ( -12.448 0.000 -0.512) 12.458 4.003 ( 0.125 0.000 0.805) 0.814 4.033 ( -0.756 0.000 -0.564) 0.943 4.107 ( 0.151 0.000 0.530) 0.551 4.131 ( 0.021 0.000 -0.575) 0.575 4.500 ( 0.633 0.000 0.967) 1.155 4.521 ( -0.083 0.000 0.324) 0.335 4.547 ( -0.368 0.000 -0.343) 0.503 4.559 ( 0.422 0.000 -1.217) 1.288 4.697 ( -0.269 0.000 0.755) 0.802 4.723 ( -0.733 0.000 -0.450) 0.860 5.211 ( 1.760 0.000 0.200) 1.772 5.220 ( 1.998 0.000 -0.215) 2.010 5.250 ( 1.698 0.000 0.256) 1.717 5.261 ( 1.618 0.000 -0.255) 1.638 5.471 ( -0.933 0.000 0.256) 0.967 5.480 ( -0.351 0.000 -0.048) 0.354 5.497 ( -1.200 0.000 0.078) 1.203 5.505 ( -0.253 0.000 -0.222) 0.336 6.762 ( 1.095 0.000 0.183) 1.110 6.770 ( 1.325 0.000 -0.191) 1.339 10.049 ( 0.098 0.000 1.208) 1.211 10.102 ( -0.437 0.000 -1.149) 1.229 10.338 ( 1.023 0.000 1.328) 1.676 10.393 ( 1.282 0.000 -0.882) 1.556 10.459 ( 1.038 0.000 2.261) 2.488 10.580 ( -0.165 0.000 -2.929) 2.933 ======================= Grid point 85 (20/45) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 4.690 0.000 4.362) 6.405 1.237 ( 9.195 0.000 0.981) 9.247 1.373 ( 6.047 0.000 -2.424) 6.515 1.419 ( -3.404 0.000 -6.614) 7.439 1.478 ( -0.713 0.000 3.497) 3.569 1.586 ( 0.228 0.000 1.447) 1.465 1.618 ( 2.360 0.000 -3.365) 4.110 1.668 ( -7.221 0.000 3.075) 7.849 1.688 ( 2.146 0.000 -1.642) 2.703 1.705 ( -3.343 0.000 3.103) 4.561 1.767 ( -4.505 0.000 -0.894) 4.592 1.839 ( 0.869 0.000 -0.811) 1.189 1.874 ( -0.483 0.000 -1.824) 1.886 1.975 ( 1.632 0.000 4.020) 4.338 2.000 ( 1.685 0.000 -3.302) 3.707 2.092 ( -1.685 0.000 6.215) 6.439 2.121 ( 2.655 0.000 -2.712) 3.795 2.271 ( -0.385 0.000 -3.074) 3.098 2.374 ( 5.357 0.000 0.309) 5.366 2.404 ( 3.735 0.000 -0.710) 3.802 2.431 ( -1.975 0.000 1.725) 2.622 2.473 ( -1.702 0.000 -0.311) 1.730 2.870 ( 14.664 0.000 0.181) 14.665 2.884 ( 13.479 0.000 -0.388) 13.484 3.108 ( 0.473 0.000 0.481) 0.675 3.129 ( 0.448 0.000 -0.478) 0.655 3.158 ( -14.429 0.000 0.265) 14.432 3.170 ( -15.038 0.000 -0.305) 15.041 4.004 ( 0.037 0.000 0.367) 0.369 4.020 ( -0.460 0.000 -0.318) 0.559 4.103 ( -0.253 0.000 0.549) 0.605 4.127 ( -0.211 0.000 -0.549) 0.588 4.514 ( 0.520 0.000 1.087) 1.205 4.520 ( -0.043 0.000 0.476) 0.478 4.542 ( -0.145 0.000 -0.435) 0.458 4.568 ( 0.341 0.000 -1.274) 1.319 4.693 ( -0.106 0.000 0.497) 0.508 4.712 ( -0.333 0.000 -0.354) 0.486 5.237 ( 0.797 0.000 0.281) 0.845 5.250 ( 0.900 0.000 -0.285) 0.944 5.276 ( 0.782 0.000 0.221) 0.813 5.286 ( 0.769 0.000 -0.251) 0.809 5.454 ( -0.601 0.000 0.328) 0.685 5.469 ( -0.548 0.000 -0.357) 0.654 5.480 ( -0.369 0.000 0.471) 0.598 5.499 ( -0.238 0.000 -0.380) 0.448 6.778 ( 0.480 0.000 0.254) 0.543 6.789 ( 0.563 0.000 -0.257) 0.619 10.051 ( 0.080 0.000 1.048) 1.051 10.098 ( -0.053 0.000 -1.029) 1.030 10.352 ( 0.397 0.000 1.342) 1.400 10.410 ( 0.439 0.000 -1.086) 1.171 10.472 ( 0.316 0.000 2.140) 2.163 10.577 ( -0.127 0.000 -2.405) 2.408 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 9.859 9.859 7.775) 15.963 0.685 ( 12.638 12.638 8.829) 19.935 1.010 ( 12.256 12.256 4.945) 18.024 1.080 ( 8.457 8.457 -7.203) 13.962 1.110 ( 6.487 6.487 -12.537) 15.535 1.482 ( 2.853 2.853 -0.390) 4.054 1.511 ( -0.159 -0.159 2.976) 2.985 1.617 ( 2.994 2.994 -1.875) 4.630 1.638 ( 0.917 0.917 5.526) 5.677 1.712 ( 4.752 4.752 2.067) 7.031 1.826 ( -1.131 -1.131 0.909) 1.840 1.886 ( -0.820 -0.820 -2.430) 2.692 1.949 ( 0.280 0.280 -2.206) 2.241 1.984 ( -1.132 -1.132 -3.891) 4.207 2.063 ( -0.730 -0.730 -0.240) 1.060 2.125 ( 2.849 2.849 -2.018) 4.506 2.148 ( -7.065 -7.065 2.225) 10.236 2.218 ( -2.130 -2.130 3.030) 4.272 2.246 ( -4.220 -4.220 1.776) 6.227 2.316 ( -4.072 -4.072 -1.577) 5.971 2.468 ( 0.431 0.431 1.405) 1.531 2.501 ( 0.838 0.838 1.899) 2.239 2.510 ( -0.374 -0.374 3.136) 3.181 2.566 ( 0.919 0.919 -0.899) 1.580 3.059 ( 1.115 1.115 0.409) 1.629 3.082 ( 1.271 1.271 -0.054) 1.798 3.735 ( -4.891 -4.891 -0.389) 6.928 3.764 ( -4.257 -4.257 0.541) 6.045 3.930 ( -2.834 -2.834 0.439) 4.032 3.961 ( -2.965 -2.965 -0.448) 4.217 4.097 ( 4.107 4.107 0.641) 5.844 4.159 ( 4.341 4.341 -0.910) 6.206 4.504 ( -0.398 -0.398 0.150) 0.583 4.531 ( 0.188 0.188 0.371) 0.456 4.550 ( -0.322 -0.322 -0.152) 0.479 4.572 ( -0.182 -0.182 -0.725) 0.769 4.714 ( -0.405 -0.405 1.567) 1.669 4.753 ( -0.029 -0.029 -0.207) 0.211 5.157 ( 0.701 0.701 0.006) 0.992 5.159 ( 0.865 0.865 -0.030) 1.224 5.197 ( 0.997 0.997 0.348) 1.453 5.211 ( 0.871 0.871 -0.321) 1.272 5.478 ( -0.245 -0.245 0.045) 0.349 5.486 ( 0.470 0.470 0.102) 0.673 5.492 ( 0.545 0.545 -0.104) 0.778 5.530 ( 0.146 0.146 -0.605) 0.639 6.730 ( 0.666 0.666 -0.109) 0.949 6.734 ( 0.689 0.689 0.081) 0.978 10.059 ( -0.525 -0.525 2.426) 2.537 10.143 ( -1.073 -1.073 -1.330) 2.018 10.305 ( 0.979 0.979 0.999) 1.707 10.345 ( 2.034 2.034 2.288) 3.675 10.393 ( 0.906 0.906 -0.979) 1.613 10.566 ( 1.531 1.531 -5.225) 5.655 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 13.365 7.255 2.460) 15.404 0.923 ( 11.632 11.432 6.139) 17.426 1.097 ( 3.738 -0.277 -11.001) 11.622 1.261 ( 8.397 4.156 -10.490) 14.065 1.449 ( 18.792 9.133 6.073) 21.759 1.497 ( 0.218 1.333 2.620) 2.948 1.555 ( 4.189 -0.219 2.933) 5.118 1.650 ( 0.331 -1.637 9.035) 9.188 1.675 ( 2.230 0.219 5.184) 5.647 1.797 ( -2.071 -2.945 0.272) 3.611 1.846 ( 6.517 5.513 -5.912) 10.384 1.870 ( -1.329 -1.275 -0.501) 1.909 1.910 ( -2.125 -0.843 -3.673) 4.326 1.958 ( -3.347 0.843 -0.007) 3.451 2.001 ( -2.909 -3.355 0.322) 4.453 2.062 ( -1.491 0.567 -1.428) 2.141 2.144 ( -3.177 1.718 -2.173) 4.215 2.189 ( 1.430 1.208 -1.395) 2.335 2.198 ( -0.191 -0.707 1.372) 1.555 2.289 ( 1.434 -1.535 0.222) 2.113 2.473 ( 1.247 -1.380 0.904) 2.068 2.509 ( 0.291 -0.301 1.067) 1.146 2.529 ( 1.455 -0.794 0.701) 1.800 2.576 ( 0.734 -0.592 -0.572) 1.103 3.090 ( 1.923 2.476 0.548) 3.183 3.116 ( 2.106 3.183 -0.580) 3.860 3.601 ( -8.828 -2.602 0.167) 9.205 3.634 ( -8.851 -1.577 -0.200) 8.993 3.888 ( -1.865 -7.675 0.707) 7.929 3.918 ( -1.860 -8.032 -0.554) 8.263 4.170 ( 3.364 5.263 0.683) 6.284 4.222 ( 2.315 5.805 -0.648) 6.283 4.505 ( 0.240 0.850 0.493) 1.011 4.529 ( -0.070 0.452 0.179) 0.491 4.556 ( 0.025 0.158 -0.531) 0.554 4.560 ( -0.045 0.399 -0.363) 0.541 4.712 ( 0.059 0.825 0.986) 1.287 4.749 ( -0.364 0.900 -0.444) 1.068 5.178 ( 1.475 0.238 0.095) 1.497 5.184 ( 1.709 0.417 -0.116) 1.763 5.221 ( 1.490 0.575 0.290) 1.624 5.234 ( 1.373 0.477 -0.269) 1.478 5.468 ( -0.898 -1.029 -0.001) 1.366 5.496 ( 0.372 0.637 0.196) 0.764 5.505 ( 0.673 0.323 -0.151) 0.761 5.516 ( -1.477 -0.533 -0.078) 1.572 6.747 ( 1.081 0.694 0.027) 1.285 6.755 ( 1.331 1.025 -0.019) 1.680 10.057 ( 0.199 0.719 1.529) 1.702 10.123 ( -0.841 0.369 -1.292) 1.585 10.329 ( 1.387 1.265 1.134) 2.193 10.379 ( 1.591 1.692 0.708) 2.428 10.428 ( 2.125 0.017 0.596) 2.207 10.580 ( 0.118 0.055 -3.277) 3.279 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 11.095 5.978 -0.277) 12.606 1.115 ( 9.170 7.205 2.240) 11.875 1.223 ( 8.750 1.711 -2.426) 9.240 1.406 ( 6.076 1.565 -7.124) 9.493 1.488 ( -0.490 0.099 2.897) 2.939 1.574 ( 2.236 0.320 -1.710) 2.833 1.599 ( -2.130 -2.869 4.041) 5.394 1.718 ( -5.115 -0.140 1.456) 5.320 1.734 ( -2.571 -2.489 0.352) 3.595 1.756 ( 1.070 -1.004 1.437) 2.054 1.817 ( 2.648 1.103 2.992) 4.145 1.847 ( -0.183 0.062 2.091) 2.100 1.863 ( -3.510 0.635 2.802) 4.536 1.963 ( -3.361 -0.688 -2.151) 4.049 1.998 ( 3.630 2.542 -2.477) 5.077 2.064 ( 3.883 2.181 -2.814) 5.269 2.127 ( -0.152 -0.316 1.541) 1.581 2.195 ( 4.191 -0.214 -2.913) 5.109 2.295 ( 5.190 1.434 0.280) 5.391 2.304 ( -0.579 0.334 -0.924) 1.140 2.487 ( -0.858 0.318 0.804) 1.218 2.525 ( 0.176 1.744 0.364) 1.790 2.597 ( 9.662 -2.815 0.614) 10.083 2.649 ( 7.025 -2.776 -0.777) 7.593 3.126 ( 1.565 3.251 0.514) 3.644 3.153 ( 1.439 3.689 -0.504) 3.991 3.401 ( -11.723 -1.430 0.507) 11.821 3.431 ( -12.097 -0.777 -0.528) 12.133 3.855 ( -1.546 -10.231 0.649) 10.367 3.882 ( -1.766 -10.263 -0.569) 10.430 4.224 ( 2.160 7.049 0.613) 7.398 4.254 ( 1.206 7.324 -0.558) 7.444 4.493 ( -1.253 0.076 0.769) 1.472 4.530 ( -1.356 -0.557 -0.800) 1.670 4.552 ( 1.854 2.251 0.420) 2.946 4.589 ( 1.894 2.121 -0.538) 2.894 4.712 ( -0.109 1.481 0.642) 1.618 4.739 ( -0.652 1.455 -0.447) 1.656 5.211 ( 1.741 -0.034 0.212) 1.754 5.221 ( 1.950 0.115 -0.235) 1.968 5.250 ( 1.444 0.061 0.240) 1.465 5.261 ( 1.424 0.024 -0.232) 1.443 5.444 ( -1.475 -1.936 0.104) 2.436 5.478 ( -2.151 -1.369 -0.106) 2.552 5.501 ( 0.055 0.916 0.292) 0.963 5.514 ( 0.191 0.617 -0.236) 0.687 6.769 ( 1.127 0.770 0.187) 1.378 6.781 ( 1.263 1.014 -0.173) 1.629 10.063 ( 0.382 1.422 1.132) 1.858 10.113 ( -0.153 1.170 -1.089) 1.606 10.354 ( 1.151 1.576 1.259) 2.322 10.407 ( 1.189 1.303 -0.388) 1.806 10.463 ( 1.360 0.464 1.443) 2.036 10.577 ( -0.241 -0.245 -2.472) 2.496 ======================= Grid point 94 (24/45) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 5.805 6.639 1.236) 8.905 1.300 ( 8.305 5.378 1.626) 10.027 1.355 ( 3.061 0.445 -3.466) 4.646 1.470 ( 0.267 1.508 0.445) 1.595 1.492 ( -0.279 2.474 -0.245) 2.502 1.556 ( -1.079 -2.331 1.064) 2.780 1.611 ( 1.292 -0.630 -2.595) 2.967 1.641 ( -1.221 -2.930 0.432) 3.203 1.661 ( -5.818 -0.551 2.332) 6.293 1.679 ( -0.913 -3.599 -0.023) 3.713 1.751 ( -4.714 -2.275 2.186) 5.673 1.839 ( -0.985 -0.232 -1.964) 2.209 1.916 ( 1.182 2.592 -1.963) 3.460 1.958 ( 3.308 -0.336 3.626) 4.920 2.047 ( 1.045 2.873 -3.594) 4.718 2.064 ( -1.547 2.198 2.047) 3.379 2.171 ( 1.846 1.225 -0.225) 2.226 2.252 ( -1.252 -5.390 -0.845) 5.598 2.294 ( 2.725 -0.614 -0.725) 2.886 2.353 ( -0.249 -2.083 1.140) 2.388 2.488 ( 1.326 2.002 0.077) 2.403 2.528 ( -0.156 3.415 0.106) 3.420 2.849 ( 14.874 -1.603 -0.069) 14.960 2.857 ( 14.044 -2.056 -0.199) 14.195 3.113 ( -8.305 -0.416 0.310) 8.321 3.127 ( -9.723 -0.395 -0.313) 9.737 3.186 ( -5.088 3.313 0.518) 6.094 3.213 ( -4.689 3.821 -0.538) 6.073 3.833 ( -0.608 -11.334 0.506) 11.361 3.856 ( -0.803 -11.055 -0.490) 11.095 4.253 ( 0.807 9.124 0.396) 9.168 4.270 ( 0.446 8.867 -0.374) 8.886 4.471 ( -0.716 -1.490 0.809) 1.841 4.507 ( -0.712 -1.633 -0.787) 1.948 4.586 ( 1.199 3.857 0.648) 4.091 4.621 ( 1.054 3.486 -0.778) 3.724 4.708 ( -0.222 1.450 0.458) 1.536 4.726 ( -0.497 1.417 -0.351) 1.542 5.237 ( 0.826 0.015 0.299) 0.878 5.251 ( 0.896 0.100 -0.300) 0.950 5.273 ( 0.776 -0.235 0.212) 0.838 5.285 ( 0.801 -0.159 -0.266) 0.859 5.419 ( -0.841 -2.689 0.378) 2.843 5.441 ( -1.327 -2.385 -0.325) 2.749 5.501 ( -0.036 1.220 0.319) 1.262 5.515 ( -0.026 0.967 -0.293) 1.011 6.786 ( 0.486 0.784 0.280) 0.964 6.799 ( 0.518 0.906 -0.273) 1.078 10.069 ( 0.180 1.794 0.990) 2.057 10.113 ( 0.042 1.545 -0.974) 1.827 10.370 ( 0.444 1.752 1.307) 2.230 10.423 ( 0.436 1.235 -0.683) 1.477 10.480 ( 0.446 0.877 1.560) 1.844 10.573 ( -0.127 -0.281 -2.184) 2.206 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 11.368 11.368 -0.910) 16.103 1.116 ( 2.890 2.890 -7.134) 8.222 1.137 ( 9.811 9.811 3.780) 14.381 1.350 ( 4.509 4.509 -6.710) 9.257 1.499 ( -0.514 -0.514 1.035) 1.264 1.551 ( 0.877 0.877 1.472) 1.925 1.579 ( -1.886 -1.886 8.040) 8.470 1.696 ( 1.292 1.292 1.986) 2.699 1.736 ( -2.882 -2.882 -0.382) 4.094 1.741 ( 13.968 13.968 7.530) 21.140 1.826 ( -4.474 -4.474 -3.618) 7.288 1.843 ( -1.133 -1.133 1.960) 2.532 1.926 ( -4.918 -4.918 1.490) 7.113 1.961 ( -0.693 -0.693 -1.912) 2.149 2.001 ( 5.670 5.670 -2.404) 8.371 2.098 ( -3.430 -3.430 1.583) 5.102 2.099 ( 3.165 3.165 -4.030) 6.023 2.206 ( -0.116 -0.116 -1.436) 1.445 2.268 ( 3.322 3.322 -1.586) 4.959 2.281 ( 5.084 5.084 -0.889) 7.245 2.441 ( -1.149 -1.149 0.460) 1.689 2.494 ( -0.794 -0.794 0.867) 1.418 2.548 ( 2.058 2.058 0.834) 3.027 2.553 ( -1.286 -1.286 -0.274) 1.839 3.146 ( 3.011 3.011 0.597) 4.299 3.180 ( 3.157 3.157 -0.630) 4.510 3.522 ( -5.979 -5.979 0.405) 8.465 3.570 ( -5.678 -5.678 -0.384) 8.039 3.744 ( -6.669 -6.669 0.503) 9.444 3.770 ( -6.730 -6.730 -0.498) 9.531 4.263 ( 4.327 4.327 0.643) 6.153 4.313 ( 3.735 3.735 -0.616) 5.318 4.532 ( 0.032 0.032 0.462) 0.465 4.538 ( 2.298 2.298 0.181) 3.255 4.556 ( -0.376 -0.376 -0.475) 0.713 4.582 ( 2.073 2.073 -0.191) 2.938 4.732 ( 1.073 1.073 0.709) 1.675 4.764 ( 0.630 0.630 -0.497) 1.020 5.188 ( 0.799 0.799 0.121) 1.137 5.198 ( 1.051 1.051 -0.147) 1.493 5.236 ( 0.887 0.887 0.251) 1.279 5.247 ( 0.815 0.815 -0.225) 1.174 5.441 ( -1.791 -1.791 -0.036) 2.533 5.490 ( -2.090 -2.090 0.051) 2.956 5.508 ( 0.565 0.565 0.165) 0.816 5.516 ( 0.621 0.621 -0.161) 0.893 6.766 ( 1.187 1.187 0.143) 1.685 6.779 ( 1.408 1.408 -0.094) 1.993 10.076 ( 1.198 1.198 1.197) 2.075 10.131 ( 0.523 0.523 -1.124) 1.345 10.360 ( 1.828 1.828 1.006) 2.774 10.413 ( 1.472 1.472 1.809) 2.758 10.444 ( 1.674 1.674 -0.989) 2.566 10.578 ( -0.217 -0.217 -2.122) 2.144 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 7.685 6.650 -2.499) 10.466 1.221 ( 9.513 6.803 -1.670) 11.814 1.311 ( 8.016 5.394 2.024) 9.872 1.428 ( 3.743 0.541 -2.808) 4.711 1.484 ( -0.937 -0.370 0.902) 1.352 1.529 ( -1.867 -3.462 5.192) 6.514 1.578 ( 1.408 -0.131 -0.463) 1.488 1.660 ( -3.488 -4.089 -0.266) 5.381 1.711 ( -5.241 -1.538 -3.561) 6.520 1.748 ( -0.455 -1.385 -0.188) 1.470 1.806 ( -4.448 -1.582 2.098) 5.166 1.834 ( -3.062 -1.966 3.037) 4.740 1.896 ( -0.960 0.771 0.196) 1.247 1.978 ( -2.673 2.861 -0.760) 3.989 2.028 ( 6.705 0.615 1.257) 6.850 2.073 ( 1.140 -0.049 2.530) 2.776 2.186 ( 3.436 4.522 -2.391) 6.162 2.241 ( 2.775 3.203 -2.273) 4.809 2.312 ( -1.743 4.267 -0.941) 4.704 2.343 ( 2.146 4.120 -0.235) 4.651 2.481 ( -0.105 -0.678 1.028) 1.236 2.547 ( 11.915 -1.889 -0.664) 12.082 2.567 ( 3.431 0.797 0.612) 3.575 2.601 ( 5.139 -0.735 -0.372) 5.205 3.194 ( 1.325 3.266 0.558) 3.568 3.227 ( 1.090 3.509 -0.545) 3.714 3.365 ( -9.665 -2.207 0.716) 9.939 3.408 ( -10.370 -1.664 -0.693) 10.526 3.647 ( -3.500 -11.104 0.614) 11.659 3.674 ( -3.385 -11.175 -0.599) 11.692 4.339 ( 3.691 4.778 0.548) 6.062 4.374 ( 2.849 4.861 -0.528) 5.659 4.515 ( -1.648 2.219 0.472) 2.804 4.536 ( -1.661 1.341 -0.491) 2.191 4.600 ( 3.529 2.638 0.293) 4.416 4.635 ( 3.112 2.571 -0.300) 4.048 4.747 ( 0.316 1.853 0.520) 1.951 4.770 ( -0.091 1.612 -0.446) 1.675 5.210 ( 1.436 -0.024 0.190) 1.449 5.225 ( 1.628 0.273 -0.231) 1.667 5.253 ( 0.862 0.247 0.225) 0.925 5.263 ( 0.885 0.201 -0.194) 0.928 5.400 ( -2.354 -2.623 0.052) 3.525 5.440 ( -2.952 -2.558 -0.031) 3.906 5.516 ( 0.294 0.649 0.212) 0.744 5.526 ( 0.364 0.573 -0.201) 0.708 6.789 ( 1.132 1.203 0.237) 1.669 6.805 ( 1.144 1.330 -0.198) 1.765 10.099 ( 1.086 2.151 0.965) 2.596 10.143 ( 0.635 1.727 -0.945) 2.068 10.393 ( 1.507 2.322 1.089) 2.974 10.436 ( 1.052 1.586 0.847) 2.083 10.481 ( 1.782 1.433 -0.299) 2.306 10.573 ( -0.255 -0.161 -1.694) 1.720 ======================= Grid point 103 (27/45) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.082 4.929 -0.364) 8.636 1.379 ( 4.025 5.084 -1.666) 6.695 1.428 ( 4.085 4.011 0.335) 5.734 1.477 ( 0.842 -0.293 2.210) 2.383 1.494 ( 0.583 -2.000 2.291) 3.097 1.519 ( 2.712 -1.650 -1.584) 3.547 1.589 ( -3.031 -1.841 -0.105) 3.548 1.602 ( -1.469 -3.553 -0.920) 3.953 1.632 ( -3.715 0.445 -1.929) 4.209 1.647 ( -2.805 -0.782 2.281) 3.699 1.706 ( -4.549 0.044 1.636) 4.834 1.811 ( -2.638 -2.346 -0.893) 3.642 1.885 ( 1.325 -4.549 -0.560) 4.771 1.958 ( 0.307 -4.526 -2.532) 5.196 2.088 ( 1.795 1.692 1.126) 2.711 2.118 ( 0.475 0.426 2.275) 2.363 2.217 ( 0.728 3.817 0.053) 3.886 2.247 ( -1.901 9.642 -0.770) 9.858 2.301 ( 1.449 1.723 -1.347) 2.623 2.343 ( -1.312 0.848 0.110) 1.566 2.492 ( 0.703 -1.119 2.323) 2.672 2.597 ( 0.548 3.763 -1.702) 4.166 2.822 ( 15.324 -1.164 -0.149) 15.369 2.824 ( 14.870 -1.308 -0.051) 14.927 3.092 ( -12.382 -1.428 0.555) 12.476 3.116 ( -13.503 -0.719 -0.474) 13.530 3.263 ( -0.206 4.053 0.558) 4.096 3.291 ( -0.530 3.849 -0.580) 3.928 3.603 ( -1.103 -12.442 0.618) 12.506 3.631 ( -1.131 -12.205 -0.619) 12.273 4.407 ( 3.303 5.535 0.393) 6.458 4.427 ( 2.443 6.568 -0.318) 7.014 4.471 ( -2.711 2.669 0.503) 3.838 4.496 ( -2.209 1.152 -0.572) 2.556 4.659 ( 2.153 3.579 0.494) 4.206 4.688 ( 1.893 3.317 -0.535) 3.856 4.744 ( -0.443 2.035 0.403) 2.121 4.761 ( -0.676 2.014 -0.353) 2.153 5.237 ( 1.013 -0.163 0.331) 1.078 5.253 ( 0.980 0.083 -0.357) 1.046 5.268 ( 0.566 -0.289 0.183) 0.661 5.280 ( 0.680 -0.340 -0.258) 0.802 5.360 ( -1.351 -3.341 0.371) 3.623 5.387 ( -2.116 -3.162 -0.266) 3.815 5.520 ( 0.070 0.733 0.236) 0.774 5.530 ( 0.090 0.597 -0.224) 0.644 6.806 ( 0.475 1.164 0.314) 1.295 6.820 ( 0.426 1.191 -0.293) 1.298 10.115 ( 0.436 2.721 0.846) 2.882 10.152 ( 0.298 2.342 -0.837) 2.505 10.414 ( 0.570 2.622 1.197) 2.939 10.451 ( 0.430 1.591 0.304) 1.676 10.506 ( 0.718 1.725 0.192) 1.878 10.569 ( -0.137 -0.109 -1.683) 1.692 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 6.284 6.284 1.270) 8.977 1.392 ( 8.040 8.040 -2.354) 11.611 1.393 ( 3.192 3.192 0.745) 4.576 1.435 ( 0.747 0.747 -0.333) 1.108 1.475 ( -0.410 -0.410 -0.998) 1.154 1.479 ( -1.129 -1.129 2.841) 3.259 1.579 ( 0.310 0.310 0.009) 0.439 1.584 ( -3.640 -3.640 -0.101) 5.149 1.667 ( -3.596 -3.596 -1.877) 5.420 1.700 ( -1.934 -1.934 -0.626) 2.806 1.758 ( -2.714 -2.714 -1.672) 4.186 1.796 ( -2.176 -2.176 3.048) 4.331 1.867 ( -4.107 -4.107 -0.987) 5.891 1.974 ( -2.914 -2.914 -0.795) 4.197 1.995 ( -2.055 -2.055 1.696) 3.365 2.120 ( 2.527 2.527 2.417) 4.314 2.248 ( 2.138 2.138 -2.915) 4.200 2.303 ( 2.931 2.931 0.089) 4.146 2.444 ( 3.220 3.220 2.121) 5.024 2.495 ( 5.095 5.095 -0.036) 7.206 2.500 ( 4.995 4.995 2.357) 7.447 2.545 ( 2.721 2.721 -0.039) 3.848 2.551 ( 7.254 7.254 -2.051) 10.462 2.634 ( 2.034 2.034 -1.905) 3.450 3.221 ( -2.321 -2.321 0.890) 3.401 3.266 ( -1.084 -1.084 -0.676) 1.676 3.325 ( -1.252 -1.252 0.728) 1.915 3.364 ( -2.721 -2.721 -0.774) 3.925 3.448 ( -8.318 -8.318 0.485) 11.773 3.471 ( -8.442 -8.442 -0.476) 11.949 4.411 ( 2.874 2.874 0.518) 4.097 4.442 ( 2.524 2.524 -0.538) 3.610 4.562 ( 1.974 1.974 0.218) 2.800 4.571 ( 1.645 1.645 -0.191) 2.334 4.656 ( 3.317 3.317 0.221) 4.696 4.688 ( 2.993 2.993 -0.233) 4.239 4.775 ( 0.896 0.896 0.424) 1.336 4.794 ( 0.744 0.744 -0.400) 1.126 5.213 ( 0.482 0.482 0.138) 0.695 5.234 ( 0.761 0.761 -0.185) 1.092 5.259 ( 0.327 0.327 0.229) 0.516 5.269 ( 0.335 0.335 -0.184) 0.509 5.345 ( -2.958 -2.958 0.051) 4.184 5.383 ( -3.191 -3.191 -0.045) 4.513 5.526 ( 0.326 0.326 0.187) 0.497 5.534 ( 0.301 0.301 -0.179) 0.462 6.812 ( 1.065 1.065 0.267) 1.530 6.828 ( 0.986 0.986 -0.231) 1.414 10.140 ( 1.867 1.867 0.792) 2.757 10.175 ( 1.511 1.511 -0.784) 2.277 10.436 ( 1.948 1.948 0.967) 2.920 10.463 ( 1.165 1.165 1.217) 2.049 10.514 ( 1.774 1.774 -0.953) 2.683 10.571 ( -0.039 -0.039 -1.232) 1.233 ======================= Grid point 112 (29/45) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 2.826 2.384 1.341) 3.933 1.425 ( 0.657 -0.770 -1.161) 1.540 1.445 ( 0.706 0.262 0.659) 1.000 1.471 ( 3.383 0.223 0.646) 3.452 1.497 ( 2.923 -0.335 0.241) 2.952 1.520 ( 0.068 0.526 -0.878) 1.026 1.540 ( 1.339 0.843 -0.199) 1.595 1.574 ( -2.114 -1.012 -0.296) 2.362 1.604 ( -1.469 -1.615 0.788) 2.321 1.647 ( -5.103 0.474 3.169) 6.026 1.729 ( -0.226 -0.660 -1.159) 1.353 1.766 ( -0.992 -2.939 -0.871) 3.222 1.785 ( -0.075 -3.954 -1.333) 4.174 1.879 ( -5.557 -0.117 -4.175) 6.951 2.000 ( 0.603 -7.020 3.140) 7.714 2.137 ( -0.009 -2.448 -0.995) 2.642 2.285 ( 1.379 3.271 -0.350) 3.567 2.336 ( 0.504 1.078 -0.437) 1.267 2.457 ( 0.293 0.496 5.091) 5.124 2.493 ( -0.515 12.638 0.492) 12.658 2.503 ( -0.711 14.066 -0.128) 14.085 2.661 ( 0.787 2.568 -3.961) 4.786 2.800 ( 13.809 -1.086 0.368) 13.857 2.807 ( 16.126 -0.536 -0.091) 16.135 3.065 ( -11.930 -1.395 0.936) 12.047 3.101 ( -13.637 -0.777 -0.682) 13.676 3.329 ( 0.764 1.949 0.432) 2.137 3.351 ( 0.299 0.809 -0.397) 0.949 3.358 ( -1.588 -11.278 0.602) 11.405 3.387 ( -1.665 -12.606 -0.651) 12.732 4.452 ( 1.244 1.185 0.523) 1.796 4.478 ( 1.057 0.822 -0.542) 1.445 4.581 ( 0.301 6.270 0.129) 6.279 4.587 ( 0.199 6.029 -0.111) 6.033 4.719 ( 2.628 2.512 0.345) 3.652 4.743 ( 2.228 2.385 -0.367) 3.284 4.777 ( -0.534 1.208 0.366) 1.370 4.795 ( -0.632 1.249 -0.346) 1.442 5.230 ( 1.131 -0.469 0.220) 1.244 5.253 ( 0.871 -0.088 -0.339) 0.938 5.265 ( 0.171 -0.039 0.208) 0.272 5.274 ( 0.115 -0.135 -0.227) 0.288 5.295 ( -1.563 -3.158 0.283) 3.535 5.325 ( -2.512 -3.060 -0.143) 3.962 5.529 ( 0.085 0.313 0.188) 0.374 5.538 ( 0.073 0.231 -0.178) 0.301 6.827 ( 0.430 0.980 0.296) 1.110 6.841 ( 0.340 0.862 -0.272) 0.966 10.166 ( 0.733 2.365 0.684) 2.569 10.196 ( 0.601 2.035 -0.682) 2.229 10.463 ( 0.729 2.246 1.034) 2.578 10.480 ( 0.479 1.270 0.884) 1.619 10.541 ( 0.877 1.737 -0.709) 2.072 10.570 ( -0.114 0.181 -1.190) 1.209 ======================= Grid point 121 (30/45) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -0.452 -0.452 -2.542) 2.621 1.406 ( -0.631 -0.631 -2.031) 2.218 1.457 ( 0.104 0.104 0.107) 0.182 1.474 ( -1.611 -1.611 -0.020) 2.278 1.508 ( 1.280 1.280 0.247) 1.827 1.537 ( 0.645 0.645 0.814) 1.223 1.550 ( 0.731 0.731 0.769) 1.289 1.580 ( 1.416 1.416 0.203) 2.013 1.602 ( 2.055 2.055 3.625) 4.646 1.633 ( -1.025 -1.025 1.161) 1.857 1.667 ( -3.063 -3.063 1.520) 4.590 1.698 ( -3.461 -3.461 2.377) 5.441 1.819 ( 2.859 2.859 -3.699) 5.480 1.873 ( -2.505 -2.505 2.307) 4.228 1.902 ( -0.783 -0.783 -3.146) 3.336 2.072 ( -2.787 -2.787 -5.881) 7.079 2.335 ( 1.747 1.747 0.226) 2.481 2.351 ( 0.308 0.308 0.213) 0.484 2.434 ( -0.951 -0.951 7.601) 7.719 2.682 ( 0.740 0.740 -5.273) 5.376 2.781 ( 8.624 8.624 0.119) 12.196 2.790 ( 4.864 4.864 1.177) 6.978 2.792 ( 8.525 8.525 -0.114) 12.057 2.808 ( 7.336 7.336 -0.088) 10.375 3.025 ( -5.095 -5.095 1.169) 7.300 3.071 ( -6.061 -6.061 -0.886) 8.618 3.119 ( -8.707 -8.707 0.344) 12.319 3.135 ( -8.916 -8.916 -0.332) 12.614 3.367 ( 0.953 0.953 0.423) 1.413 3.386 ( 0.834 0.834 -0.413) 1.250 4.470 ( 0.555 0.555 0.428) 0.894 4.490 ( 0.384 0.384 -0.438) 0.698 4.676 ( 2.949 2.949 0.084) 4.171 4.679 ( 2.903 2.903 -0.075) 4.106 4.756 ( 1.506 1.506 0.253) 2.144 4.779 ( 1.375 1.375 -0.260) 1.962 4.783 ( -0.628 -0.628 0.286) 0.933 4.802 ( -0.518 -0.518 -0.293) 0.788 5.225 ( 0.144 0.144 0.065) 0.214 5.244 ( -1.741 -1.741 0.054) 2.463 5.255 ( 0.323 0.323 -0.088) 0.465 5.265 ( 0.008 0.008 0.241) 0.241 5.275 ( 0.028 0.028 -0.222) 0.226 5.276 ( -1.801 -1.801 -0.050) 2.547 5.533 ( 0.071 0.071 0.164) 0.192 5.540 ( 0.038 0.038 -0.154) 0.163 6.841 ( 0.377 0.377 0.258) 0.592 6.852 ( 0.293 0.293 -0.239) 0.479 10.199 ( 0.927 0.927 0.580) 1.434 10.225 ( 0.798 0.798 -0.581) 1.269 10.494 ( 0.860 0.860 0.916) 1.523 10.497 ( 0.511 0.511 0.942) 1.187 10.566 ( 0.782 0.782 -0.905) 1.429 10.573 ( 0.067 0.067 -0.932) 0.937 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 0.000 -0.000) 0.000 0.660 ( 0.000 0.000 -0.000) 0.000 0.682 ( 0.000 -0.000 0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 -26.770) 26.770 1.014 ( 0.000 0.000 26.770) 26.770 1.536 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 -0.000) 0.000 1.826 ( 0.000 0.000 -0.000) 0.000 1.895 ( 0.000 0.000 -3.538) 3.538 1.895 ( -0.000 0.000 3.538) 3.538 2.077 ( 0.000 0.000 -0.725) 0.725 2.077 ( 0.000 0.000 0.725) 0.725 2.390 ( -0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 -3.220) 3.220 2.455 ( 0.000 -0.000 3.220) 3.220 2.539 ( 0.000 0.000 -7.733) 7.733 2.539 ( 0.000 0.000 7.733) 7.733 3.098 ( 0.000 0.000 -2.985) 2.985 3.098 ( -0.000 -0.000 2.985) 2.985 3.868 ( 0.000 0.000 -0.573) 0.573 3.868 ( -0.000 0.000 0.573) 0.573 3.984 ( -0.000 -0.000 0.000) 0.000 3.984 ( -0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.763 ( -0.000 -0.000 -0.422) 0.422 4.763 ( 0.000 0.000 0.422) 0.422 5.141 ( 0.000 0.000 -0.047) 0.047 5.141 ( 0.000 0.000 0.047) 0.047 5.184 ( 0.000 0.000 -0.557) 0.557 5.184 ( 0.000 0.000 0.557) 0.557 5.478 ( -0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 -0.251) 0.251 6.721 ( 0.000 0.000 0.251) 0.251 10.174 ( 0.000 0.000 -0.468) 0.468 10.174 ( 0.000 0.000 0.468) 0.468 10.299 ( 0.000 0.000 0.000) 0.000 10.299 ( -0.000 0.000 0.000) 0.000 10.363 ( 0.000 0.000 0.000) 0.000 10.363 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 164 (32/45) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 5.929 0.000 -6.907) 9.103 0.728 ( 5.929 0.000 6.907) 9.103 0.785 ( 9.385 0.000 -6.765) 11.569 0.785 ( 9.385 0.000 6.765) 11.569 1.171 ( 15.227 0.000 -19.584) 24.806 1.171 ( 15.227 0.000 19.584) 24.806 1.546 ( 1.044 0.000 -0.134) 1.053 1.546 ( 1.044 0.000 0.134) 1.053 1.751 ( 2.637 0.000 -2.032) 3.329 1.751 ( 2.637 0.000 2.032) 3.329 1.864 ( 3.021 0.000 -4.446) 5.375 1.864 ( 3.021 0.000 4.446) 5.375 1.892 ( -0.132 0.000 -3.182) 3.185 1.892 ( -0.132 0.000 3.182) 3.185 2.070 ( -0.633 0.000 -0.005) 0.633 2.070 ( -0.633 0.000 0.005) 0.633 2.246 ( -11.608 0.000 -1.479) 11.702 2.246 ( -11.608 0.000 1.479) 11.702 2.411 ( -5.160 0.000 -0.210) 5.164 2.411 ( -5.160 0.000 0.210) 5.164 2.449 ( 1.430 0.000 -0.917) 1.699 2.449 ( 1.430 0.000 0.917) 1.699 2.560 ( 1.081 0.000 -0.545) 1.211 2.560 ( 1.081 0.000 0.545) 1.211 3.066 ( -1.219 0.000 -0.112) 1.224 3.066 ( -1.219 0.000 0.112) 1.224 3.791 ( -6.579 0.000 -0.003) 6.579 3.791 ( -6.579 0.000 0.003) 6.579 4.010 ( 1.316 0.000 -0.438) 1.387 4.010 ( 1.316 0.000 0.438) 1.387 4.049 ( 3.294 0.000 -0.413) 3.320 4.049 ( 3.294 0.000 0.413) 3.320 4.521 ( -0.372 0.000 -0.197) 0.421 4.521 ( -0.372 0.000 0.197) 0.421 4.560 ( -0.498 0.000 -0.016) 0.498 4.560 ( -0.498 0.000 0.016) 0.498 4.746 ( -1.271 0.000 -0.487) 1.361 4.746 ( -1.271 0.000 0.487) 1.361 5.151 ( 1.005 0.000 -0.000) 1.005 5.151 ( 1.005 0.000 0.000) 1.005 5.195 ( 1.092 0.000 -0.514) 1.207 5.195 ( 1.092 0.000 0.514) 1.207 5.482 ( 0.233 0.000 -0.040) 0.236 5.482 ( 0.233 0.000 0.040) 0.236 5.498 ( 1.275 0.000 -0.460) 1.355 5.498 ( 1.275 0.000 0.460) 1.355 6.725 ( 0.523 0.000 -0.114) 0.536 6.725 ( 0.523 0.000 0.114) 0.536 10.122 ( -2.854 0.000 -2.214) 3.612 10.122 ( -2.854 0.000 2.214) 3.612 10.319 ( 1.182 0.000 -0.752) 1.401 10.319 ( 1.182 0.000 0.752) 1.401 10.431 ( 4.505 0.000 -3.548) 5.735 10.431 ( 4.505 0.000 3.548) 5.735 ======================= Grid point 166 (33/45) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 8.365 0.000 -6.011) 10.300 0.866 ( 8.365 0.000 6.011) 10.300 1.000 ( 12.084 0.000 -8.514) 14.782 1.000 ( 12.084 0.000 8.514) 14.782 1.469 ( 8.884 0.000 -3.840) 9.678 1.469 ( 8.884 0.000 3.840) 9.678 1.623 ( 11.195 0.000 -6.578) 12.985 1.623 ( 11.195 0.000 6.578) 12.985 1.796 ( 0.903 0.000 -0.144) 0.914 1.796 ( 0.903 0.000 0.144) 0.914 1.843 ( -3.075 0.000 -0.009) 3.075 1.843 ( -3.075 0.000 0.009) 3.075 1.898 ( -2.124 0.000 -4.748) 5.201 1.898 ( -2.124 0.000 4.748) 5.201 2.052 ( -5.377 0.000 -0.531) 5.403 2.052 ( -5.377 0.000 0.531) 5.403 2.099 ( 2.424 0.000 -1.315) 2.758 2.099 ( 2.424 0.000 1.315) 2.758 2.295 ( -4.824 0.000 -1.042) 4.936 2.295 ( -4.824 0.000 1.042) 4.936 2.508 ( 2.973 0.000 -0.675) 3.049 2.508 ( 2.973 0.000 0.675) 3.049 2.563 ( 0.437 0.000 -0.016) 0.437 2.563 ( 0.437 0.000 0.016) 0.437 3.072 ( 1.373 0.000 -0.478) 1.454 3.072 ( 1.373 0.000 0.478) 1.454 3.636 ( -9.441 0.000 -0.425) 9.451 3.636 ( -9.441 0.000 0.425) 9.451 4.023 ( 0.144 0.000 -1.093) 1.103 4.023 ( 0.144 0.000 1.093) 1.103 4.101 ( 1.857 0.000 -0.559) 1.939 4.101 ( 1.857 0.000 0.559) 1.939 4.515 ( -0.108 0.000 -0.895) 0.901 4.515 ( -0.108 0.000 0.895) 0.901 4.550 ( -0.492 0.000 -0.180) 0.523 4.550 ( -0.492 0.000 0.180) 0.523 4.725 ( -0.853 0.000 -0.919) 1.253 4.725 ( -0.853 0.000 0.919) 1.253 5.178 ( 1.799 0.000 -0.123) 1.803 5.178 ( 1.799 0.000 0.123) 1.803 5.222 ( 1.690 0.000 -0.424) 1.742 5.222 ( 1.690 0.000 0.424) 1.742 5.484 ( -0.057 0.000 -0.002) 0.057 5.484 ( -0.057 0.000 0.002) 0.057 5.509 ( -0.127 0.000 -0.277) 0.304 5.509 ( -0.127 0.000 0.277) 0.304 6.742 ( 1.149 0.000 -0.040) 1.149 6.742 ( 1.149 0.000 0.040) 1.149 10.086 ( -1.037 0.000 -2.085) 2.329 10.086 ( -1.037 0.000 2.085) 2.329 10.343 ( 1.341 0.000 -1.506) 2.016 10.343 ( 1.341 0.000 1.506) 2.016 10.493 ( 2.013 0.000 -4.424) 4.860 10.493 ( 2.013 0.000 4.424) 4.860 ======================= Grid point 168 (34/45) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 9.806 0.000 -0.218) 9.809 1.045 ( 9.806 0.000 0.218) 9.809 1.221 ( 10.013 0.000 -5.921) 11.632 1.221 ( 10.013 0.000 5.921) 11.632 1.530 ( 1.252 0.000 -2.209) 2.539 1.530 ( 1.252 0.000 2.209) 2.539 1.690 ( -6.177 0.000 -3.508) 7.104 1.690 ( -6.177 0.000 3.508) 7.104 1.824 ( -1.647 0.000 -1.311) 2.105 1.824 ( -1.647 0.000 1.311) 2.105 1.867 ( 1.485 0.000 -1.319) 1.986 1.867 ( 1.485 0.000 1.319) 1.986 1.877 ( -0.498 0.000 -3.170) 3.209 1.877 ( -0.498 0.000 3.170) 3.209 1.959 ( 3.085 0.000 -1.762) 3.553 1.959 ( 3.085 0.000 1.762) 3.553 2.192 ( 3.396 0.000 -2.912) 4.473 2.192 ( 3.396 0.000 2.912) 4.473 2.269 ( 3.666 0.000 -2.593) 4.490 2.269 ( 3.666 0.000 2.593) 4.490 2.501 ( -2.083 0.000 -1.187) 2.398 2.501 ( -2.083 0.000 1.187) 2.398 2.656 ( 8.301 0.000 -1.556) 8.446 2.656 ( 8.301 0.000 1.556) 8.446 3.101 ( 1.332 0.000 -0.605) 1.463 3.101 ( 1.332 0.000 0.605) 1.463 3.427 ( -12.316 0.000 -0.660) 12.333 3.427 ( -12.316 0.000 0.660) 12.333 4.019 ( -0.411 0.000 -0.950) 1.035 4.019 ( -0.411 0.000 0.950) 1.035 4.119 ( 0.116 0.000 -0.758) 0.766 4.119 ( 0.116 0.000 0.758) 0.766 4.520 ( 0.611 0.000 -0.660) 0.899 4.520 ( 0.611 0.000 0.660) 0.899 4.542 ( -0.260 0.000 -0.014) 0.261 4.542 ( -0.260 0.000 0.014) 0.261 4.711 ( -0.580 0.000 -0.764) 0.959 4.711 ( -0.580 0.000 0.764) 0.959 5.215 ( 1.881 0.000 -0.286) 1.903 5.215 ( 1.881 0.000 0.286) 1.903 5.256 ( 1.650 0.000 -0.350) 1.687 5.256 ( 1.650 0.000 0.350) 1.687 5.477 ( -0.731 0.000 -0.100) 0.737 5.477 ( -0.731 0.000 0.100) 0.737 5.500 ( -0.635 0.000 -0.202) 0.666 5.500 ( -0.635 0.000 0.202) 0.666 6.766 ( 1.214 0.000 -0.241) 1.237 6.766 ( 1.214 0.000 0.241) 1.237 10.076 ( -0.199 0.000 -1.651) 1.662 10.076 ( -0.199 0.000 1.651) 1.662 10.367 ( 1.073 0.000 -1.769) 2.069 10.367 ( 1.073 0.000 1.769) 2.069 10.517 ( 0.644 0.000 -3.780) 3.834 10.517 ( 0.644 0.000 3.780) 3.834 ======================= Grid point 170 (35/45) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 7.212 0.000 -3.945) 8.221 1.220 ( 7.212 0.000 3.945) 8.221 1.343 ( 1.502 0.000 -0.029) 1.502 1.343 ( 1.502 0.000 0.029) 1.502 1.548 ( 0.626 0.000 -4.234) 4.280 1.548 ( 0.626 0.000 4.234) 4.280 1.632 ( 1.370 0.000 -3.380) 3.647 1.632 ( 1.370 0.000 3.380) 3.647 1.724 ( -6.821 0.000 -3.274) 7.566 1.724 ( -6.821 0.000 3.274) 7.566 1.779 ( -3.065 0.000 -4.585) 5.515 1.779 ( -3.065 0.000 4.585) 5.515 1.925 ( 1.832 0.000 -4.736) 5.078 1.925 ( 1.832 0.000 4.736) 5.078 2.055 ( 2.902 0.000 -4.095) 5.020 2.055 ( 2.902 0.000 4.095) 5.020 2.196 ( -1.000 0.000 -4.950) 5.050 2.196 ( -1.000 0.000 4.950) 5.050 2.387 ( 5.201 0.000 -0.327) 5.212 2.387 ( 5.201 0.000 0.327) 5.212 2.459 ( -2.227 0.000 -0.631) 2.314 2.459 ( -2.227 0.000 0.631) 2.314 2.876 ( 14.165 0.000 -0.387) 14.170 2.876 ( 14.165 0.000 0.387) 14.170 3.118 ( 0.445 0.000 -0.668) 0.803 3.118 ( 0.445 0.000 0.668) 0.803 3.164 ( -14.772 0.000 -0.339) 14.776 3.164 ( -14.772 0.000 0.339) 14.776 4.012 ( -0.231 0.000 -0.443) 0.500 4.012 ( -0.231 0.000 0.443) 0.500 4.115 ( -0.230 0.000 -0.761) 0.795 4.115 ( -0.230 0.000 0.761) 0.795 4.530 ( 0.213 0.000 -0.124) 0.247 4.530 ( 0.213 0.000 0.124) 0.247 4.541 ( 0.140 0.000 -0.996) 1.006 4.541 ( 0.140 0.000 0.996) 1.006 4.703 ( -0.239 0.000 -0.566) 0.615 4.703 ( -0.239 0.000 0.566) 0.615 5.244 ( 0.851 0.000 -0.399) 0.939 5.244 ( 0.851 0.000 0.399) 0.939 5.281 ( 0.768 0.000 -0.324) 0.834 5.281 ( 0.768 0.000 0.324) 0.834 5.462 ( -0.566 0.000 -0.355) 0.668 5.462 ( -0.566 0.000 0.355) 0.668 5.490 ( -0.312 0.000 -0.547) 0.630 5.490 ( -0.312 0.000 0.547) 0.630 6.784 ( 0.522 0.000 -0.358) 0.632 6.784 ( 0.522 0.000 0.358) 0.632 10.074 ( 0.011 0.000 -1.467) 1.467 10.074 ( 0.011 0.000 1.467) 1.467 10.382 ( 0.407 0.000 -1.841) 1.885 10.382 ( 0.407 0.000 1.841) 1.885 10.523 ( 0.127 0.000 -3.328) 3.331 10.523 ( 0.127 0.000 3.328) 3.331 ======================= Grid point 182 (36/45) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 4.123 4.123 -0.000) 5.831 0.810 ( 4.561 4.561 0.000) 6.450 0.871 ( 9.055 9.055 -0.000) 12.805 0.893 ( 9.062 9.062 0.000) 12.816 1.306 ( 12.201 12.201 -0.000) 17.254 1.312 ( 14.089 14.089 0.000) 19.925 1.531 ( -0.297 -0.297 0.000) 0.421 1.568 ( 1.640 1.640 0.000) 2.319 1.717 ( 0.077 0.077 0.000) 0.108 1.828 ( -0.494 -0.494 -0.000) 0.698 1.846 ( 3.384 3.384 0.000) 4.785 1.856 ( -1.283 -1.283 -0.000) 1.814 1.891 ( -0.714 -0.714 -0.000) 1.010 1.922 ( 1.132 1.132 -0.000) 1.601 2.073 ( -1.285 -1.285 -0.000) 1.817 2.074 ( 1.805 1.805 0.000) 2.553 2.190 ( -6.457 -6.457 -0.000) 9.132 2.242 ( -4.498 -4.498 0.000) 6.361 2.280 ( -4.497 -4.497 0.000) 6.360 2.284 ( -3.964 -3.964 -0.000) 5.606 2.485 ( 0.055 0.055 0.000) 0.077 2.531 ( -0.330 -0.330 0.000) 0.466 2.533 ( -0.749 -0.749 -0.000) 1.059 2.554 ( 1.249 1.249 0.000) 1.766 3.063 ( 1.363 1.363 0.000) 1.928 3.082 ( 0.542 0.542 0.000) 0.767 3.731 ( -4.815 -4.815 0.000) 6.809 3.770 ( -4.378 -4.378 0.000) 6.191 3.937 ( -2.786 -2.786 0.000) 3.939 3.954 ( -3.009 -3.009 0.000) 4.256 4.105 ( 4.182 4.182 0.000) 5.914 4.148 ( 4.538 4.538 0.000) 6.418 4.506 ( -0.389 -0.389 0.000) 0.550 4.535 ( 0.316 0.316 0.000) 0.447 4.548 ( -0.333 -0.333 0.000) 0.471 4.564 ( -0.225 -0.225 0.000) 0.318 4.732 ( -0.584 -0.584 0.000) 0.826 4.749 ( -0.265 -0.265 0.000) 0.375 5.157 ( 0.742 0.742 0.000) 1.050 5.159 ( 0.827 0.827 0.000) 1.169 5.204 ( 0.930 0.930 0.000) 1.315 5.204 ( 0.934 0.934 -0.000) 1.321 5.479 ( -0.302 -0.302 0.000) 0.427 5.488 ( 0.497 0.497 0.000) 0.703 5.490 ( 0.519 0.519 0.000) 0.734 5.524 ( 0.592 0.592 0.000) 0.837 6.729 ( 0.605 0.605 0.000) 0.856 6.735 ( 0.767 0.767 0.000) 1.085 10.094 ( -1.133 -1.133 0.000) 1.602 10.120 ( -1.131 -1.131 0.000) 1.599 10.318 ( 0.990 0.990 0.000) 1.400 10.378 ( 2.067 2.067 0.000) 2.923 10.380 ( 0.895 0.895 0.000) 1.266 10.503 ( 2.798 2.798 0.000) 3.957 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 8.482 3.501 -0.000) 9.176 0.934 ( 8.213 3.449 0.000) 8.907 1.062 ( 10.210 7.722 -0.000) 12.801 1.098 ( 11.426 6.836 0.000) 13.315 1.510 ( 4.576 3.379 -0.000) 5.688 1.514 ( 0.690 1.407 0.000) 1.567 1.650 ( 15.081 6.234 -0.000) 16.318 1.680 ( 12.119 6.048 0.000) 13.544 1.743 ( 1.857 -2.178 0.000) 2.862 1.795 ( -2.544 -3.100 0.000) 4.010 1.826 ( -3.245 -1.046 0.000) 3.410 1.829 ( -5.467 -3.454 -0.000) 6.467 1.865 ( 2.355 0.992 0.000) 2.556 1.942 ( 0.540 0.661 -0.000) 0.853 2.016 ( -7.150 -2.088 -0.000) 7.449 2.052 ( -0.799 -0.240 0.000) 0.834 2.116 ( -5.384 2.679 0.000) 6.014 2.164 ( 3.448 3.673 0.000) 5.038 2.222 ( -1.960 -3.626 0.000) 4.121 2.287 ( 1.752 -2.583 0.000) 3.121 2.484 ( 1.010 -1.637 0.000) 1.924 2.520 ( 0.175 -0.306 0.000) 0.352 2.537 ( 0.959 -0.528 0.000) 1.095 2.569 ( 0.443 -0.530 0.000) 0.691 3.101 ( 1.564 2.531 0.000) 2.976 3.105 ( 2.469 3.084 -0.000) 3.951 3.603 ( -8.407 -2.621 0.000) 8.806 3.632 ( -9.324 -1.501 0.000) 9.444 3.900 ( -1.509 -7.984 0.000) 8.125 3.908 ( -2.187 -7.904 0.000) 8.201 4.180 ( 3.431 5.253 0.000) 6.274 4.213 ( 2.309 5.853 0.000) 6.292 4.512 ( 1.012 0.507 0.000) 1.132 4.529 ( -0.854 0.791 0.000) 1.164 4.552 ( -0.940 0.092 0.000) 0.944 4.555 ( 0.969 0.646 0.000) 1.165 4.725 ( -0.139 0.590 -0.000) 0.607 4.741 ( -0.469 0.918 0.000) 1.031 5.180 ( 1.572 0.235 0.000) 1.590 5.183 ( 1.611 0.418 0.000) 1.664 5.228 ( 1.388 0.522 0.000) 1.483 5.228 ( 1.472 0.532 -0.000) 1.565 5.468 ( -0.881 -1.078 0.000) 1.392 5.499 ( 0.363 0.771 0.000) 0.852 5.502 ( 0.656 0.099 0.000) 0.663 5.515 ( -1.335 -0.354 0.000) 1.381 6.747 ( 1.213 0.742 0.000) 1.422 6.754 ( 1.213 1.013 0.000) 1.581 10.083 ( -0.103 0.328 -0.000) 0.344 10.099 ( -0.773 0.638 0.000) 1.002 10.345 ( 1.642 0.933 0.000) 1.888 10.378 ( 0.575 2.570 0.000) 2.633 10.450 ( 2.994 -1.606 0.000) 3.398 10.534 ( 0.689 1.492 0.000) 1.643 ======================= Grid point 186 (38/45) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 9.953 3.485 -0.000) 10.546 1.117 ( 10.371 3.296 0.000) 10.882 1.241 ( 7.579 5.393 0.000) 9.302 1.311 ( 10.190 4.785 0.000) 11.258 1.519 ( 0.371 -0.904 0.000) 0.977 1.550 ( 1.152 1.409 0.000) 1.820 1.671 ( -7.041 -1.644 0.000) 7.230 1.675 ( -5.148 -1.558 -0.000) 5.379 1.745 ( -3.380 -4.786 0.000) 5.859 1.793 ( 2.725 -1.602 0.000) 3.161 1.858 ( -3.943 -0.231 0.000) 3.949 1.893 ( 5.397 -0.677 -0.000) 5.440 1.900 ( -3.797 -0.094 0.000) 3.798 1.921 ( -8.308 1.385 -0.000) 8.423 1.963 ( 5.906 5.800 0.000) 8.277 2.021 ( 8.267 3.786 0.000) 9.092 2.152 ( 6.194 -2.613 0.000) 6.722 2.157 ( -0.887 -0.622 -0.000) 1.083 2.294 ( 6.582 2.156 -0.000) 6.926 2.295 ( -1.847 0.124 0.000) 1.851 2.499 ( -2.180 -0.262 -0.000) 2.195 2.526 ( 1.740 2.402 0.000) 2.966 2.606 ( 8.413 -3.507 0.000) 9.115 2.638 ( 7.408 -2.234 0.000) 7.737 3.134 ( 1.594 3.259 0.000) 3.628 3.144 ( 1.418 3.661 0.000) 3.926 3.409 ( -11.621 -1.401 0.000) 11.705 3.423 ( -12.166 -0.789 -0.000) 12.192 3.867 ( -1.837 -10.263 -0.000) 10.426 3.871 ( -1.540 -10.290 0.000) 10.404 4.234 ( 2.163 6.898 0.000) 7.229 4.245 ( 1.187 7.475 -0.000) 7.569 4.507 ( -1.302 0.006 0.000) 1.302 4.515 ( -1.225 -0.549 -0.000) 1.342 4.558 ( 2.036 2.167 0.000) 2.973 4.582 ( 1.664 2.359 0.000) 2.887 4.722 ( -0.257 1.352 -0.000) 1.377 4.731 ( -0.608 1.497 0.000) 1.616 5.214 ( 1.886 -0.078 0.000) 1.888 5.217 ( 1.808 0.150 0.000) 1.814 5.255 ( 1.351 0.003 0.000) 1.351 5.257 ( 1.499 0.091 -0.000) 1.502 5.445 ( -1.361 -1.984 0.000) 2.406 5.477 ( -2.232 -1.275 0.000) 2.571 5.506 ( 0.116 0.940 0.000) 0.948 5.510 ( 0.109 0.537 0.000) 0.548 6.772 ( 1.251 0.774 0.000) 1.471 6.778 ( 1.136 1.030 0.000) 1.533 10.086 ( 0.274 1.215 -0.000) 1.246 10.091 ( -0.084 1.361 0.000) 1.364 10.376 ( 1.412 1.210 -0.000) 1.860 10.392 ( 0.729 2.035 0.000) 2.162 10.494 ( 1.666 -0.941 0.000) 1.913 10.538 ( -0.166 0.856 -0.000) 0.872 ======================= Grid point 188 (39/45) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 7.869 3.354 0.000) 8.554 1.307 ( 3.964 0.690 0.000) 4.023 1.326 ( 5.270 6.977 -0.000) 8.744 1.446 ( 0.231 5.270 0.000) 5.275 1.537 ( 1.513 -1.147 0.000) 1.899 1.554 ( -0.369 0.806 -0.000) 0.887 1.588 ( 0.664 -2.938 0.000) 3.012 1.622 ( 0.100 -2.249 -0.000) 2.251 1.677 ( -3.487 -4.019 0.000) 5.321 1.700 ( -7.527 -1.496 0.000) 7.675 1.784 ( -3.508 -0.211 0.000) 3.514 1.801 ( -3.610 0.574 -0.000) 3.656 1.920 ( 4.625 -0.326 -0.000) 4.636 1.988 ( 0.333 4.711 0.000) 4.723 2.004 ( 2.734 -1.230 -0.000) 2.998 2.075 ( -2.018 0.839 0.000) 2.186 2.180 ( 2.607 0.833 0.000) 2.737 2.235 ( -3.044 -1.800 0.000) 3.536 2.287 ( 5.811 -2.253 0.000) 6.233 2.365 ( -1.258 -2.484 0.000) 2.784 2.489 ( 2.108 2.660 -0.000) 3.394 2.529 ( -1.192 2.917 0.000) 3.151 2.848 ( 14.975 -1.852 0.000) 15.090 2.854 ( 14.186 -1.844 0.000) 14.305 3.119 ( -9.101 -0.331 0.000) 9.107 3.121 ( -9.045 -0.492 -0.000) 9.058 3.195 ( -4.488 3.521 0.000) 5.704 3.204 ( -5.240 3.644 -0.000) 6.383 3.843 ( -0.580 -11.192 -0.000) 11.207 3.846 ( -0.843 -11.213 0.000) 11.245 4.262 ( 0.691 8.894 -0.000) 8.921 4.262 ( 0.547 9.101 0.000) 9.118 4.487 ( -0.504 -1.486 0.000) 1.569 4.491 ( -0.914 -1.694 -0.000) 1.925 4.598 ( 1.626 3.655 0.000) 4.000 4.608 ( 0.627 3.777 0.000) 3.829 4.716 ( -0.229 1.374 -0.000) 1.393 4.719 ( -0.503 1.460 0.000) 1.544 5.244 ( 0.915 0.022 0.000) 0.915 5.244 ( 0.823 0.096 0.000) 0.828 5.277 ( 0.868 -0.296 0.000) 0.916 5.280 ( 0.667 -0.121 -0.000) 0.678 5.424 ( -0.464 -2.698 0.000) 2.737 5.437 ( -1.676 -2.344 0.000) 2.881 5.507 ( 0.056 1.160 0.000) 1.162 5.509 ( -0.126 1.011 0.000) 1.019 6.791 ( 0.625 0.796 0.000) 1.012 6.794 ( 0.375 0.903 -0.000) 0.978 10.091 ( 0.170 1.653 -0.000) 1.662 10.092 ( 0.047 1.682 0.000) 1.683 10.396 ( 0.690 1.527 -0.000) 1.675 10.401 ( 0.156 1.777 0.000) 1.784 10.518 ( 0.904 -0.140 0.000) 0.915 10.531 ( -0.520 0.426 -0.000) 0.672 ======================= Grid point 202 (40/45) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 8.343 8.343 -0.000) 11.799 1.037 ( 7.298 7.298 0.000) 10.321 1.219 ( 7.674 7.674 -0.000) 10.853 1.240 ( 7.649 7.649 0.000) 10.818 1.507 ( -1.019 -1.019 0.000) 1.441 1.552 ( 1.154 1.154 0.000) 1.632 1.721 ( -0.014 -0.014 0.000) 0.019 1.726 ( -3.593 -3.593 0.000) 5.081 1.731 ( -6.233 -6.233 0.000) 8.815 1.736 ( -2.442 -2.442 -0.000) 3.454 1.873 ( 11.598 11.598 -0.000) 16.402 1.876 ( 1.061 1.061 0.000) 1.500 1.912 ( 11.470 11.470 0.000) 16.222 1.930 ( -1.508 -1.508 -0.000) 2.132 1.942 ( -4.592 -4.592 0.000) 6.494 2.065 ( 0.525 0.525 0.000) 0.743 2.119 ( -4.316 -4.316 0.000) 6.104 2.186 ( 0.918 0.918 0.000) 1.298 2.249 ( 3.898 3.898 0.000) 5.513 2.271 ( 3.717 3.717 0.000) 5.257 2.447 ( -1.407 -1.407 0.000) 1.989 2.505 ( -0.593 -0.593 0.000) 0.839 2.550 ( -1.143 -1.143 0.000) 1.616 2.555 ( 1.850 1.850 0.000) 2.616 3.156 ( 2.872 2.872 0.000) 4.062 3.171 ( 3.321 3.321 -0.000) 4.696 3.527 ( -5.674 -5.674 0.000) 8.024 3.565 ( -5.992 -5.992 0.000) 8.474 3.752 ( -6.630 -6.630 0.000) 9.377 3.762 ( -6.766 -6.766 0.000) 9.569 4.272 ( 4.304 4.304 0.000) 6.086 4.305 ( 3.742 3.742 -0.000) 5.292 4.539 ( 0.041 0.041 0.000) 0.057 4.540 ( 2.310 2.310 0.000) 3.267 4.549 ( -0.347 -0.347 0.000) 0.491 4.580 ( 2.059 2.059 0.000) 2.912 4.742 ( 0.976 0.976 -0.000) 1.381 4.756 ( 0.601 0.601 0.000) 0.850 5.189 ( 0.825 0.825 0.000) 1.167 5.196 ( 1.021 1.021 0.000) 1.443 5.241 ( 0.821 0.821 0.000) 1.162 5.242 ( 0.883 0.883 -0.000) 1.249 5.440 ( -1.776 -1.776 0.000) 2.512 5.491 ( -2.091 -2.091 0.000) 2.958 5.511 ( 0.590 0.590 0.000) 0.834 5.513 ( 0.598 0.598 -0.000) 0.846 6.768 ( 1.271 1.271 0.000) 1.798 6.778 ( 1.330 1.330 0.000) 1.881 10.097 ( 1.032 1.032 -0.000) 1.459 10.110 ( 0.631 0.631 0.000) 0.893 10.373 ( 1.828 1.828 0.000) 2.585 10.431 ( 1.674 1.674 0.000) 2.367 10.437 ( 1.187 1.187 0.000) 1.679 10.550 ( 0.290 0.290 0.000) 0.410 ======================= Grid point 204 (41/45) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 9.662 7.980 0.000) 12.531 1.203 ( 9.456 6.113 0.000) 11.260 1.348 ( 5.581 4.320 -0.000) 7.057 1.384 ( 7.058 2.944 0.000) 7.648 1.490 ( -0.493 -1.915 0.000) 1.977 1.567 ( 0.191 0.084 0.000) 0.209 1.614 ( -4.960 -3.998 0.000) 6.371 1.653 ( -4.502 -0.613 -0.000) 4.543 1.659 ( -3.409 -4.179 0.000) 5.393 1.747 ( 1.275 -3.117 0.000) 3.368 1.832 ( -4.412 -4.014 0.000) 5.965 1.870 ( -4.458 -1.077 0.000) 4.586 1.884 ( -2.242 -0.438 -0.000) 2.285 1.961 ( -4.746 0.867 -0.000) 4.825 2.061 ( 4.114 3.015 -0.000) 5.100 2.118 ( 5.582 5.398 -0.000) 7.765 2.138 ( 5.495 1.231 0.000) 5.631 2.210 ( 1.226 5.327 -0.000) 5.467 2.304 ( -1.991 4.262 0.000) 4.704 2.338 ( 4.386 3.246 0.000) 5.456 2.493 ( -0.397 0.182 0.000) 0.437 2.539 ( 12.021 -2.394 0.000) 12.257 2.582 ( 0.562 2.101 -0.000) 2.175 2.589 ( 7.299 -2.652 0.000) 7.766 3.202 ( 1.437 3.268 0.000) 3.570 3.218 ( 1.012 3.540 0.000) 3.681 3.376 ( -9.569 -1.987 0.000) 9.774 3.397 ( -10.449 -1.857 0.000) 10.613 3.660 ( -3.224 -11.322 -0.000) 11.772 3.661 ( -3.676 -10.977 0.000) 11.576 4.347 ( 3.635 4.740 0.000) 5.973 4.366 ( 2.918 4.867 -0.000) 5.675 4.525 ( -1.512 1.904 -0.000) 2.431 4.526 ( -1.803 1.694 0.000) 2.474 4.603 ( 3.638 2.544 0.000) 4.439 4.631 ( 2.984 2.671 0.000) 4.005 4.755 ( 0.222 1.819 -0.000) 1.832 4.762 ( -0.039 1.602 0.000) 1.603 5.212 ( 1.526 -0.091 0.000) 1.529 5.222 ( 1.528 0.332 0.000) 1.564 5.257 ( 0.779 0.244 0.000) 0.817 5.260 ( 0.963 0.216 -0.000) 0.987 5.400 ( -2.262 -2.639 0.000) 3.475 5.440 ( -3.034 -2.550 0.000) 3.963 5.520 ( 0.369 0.543 0.000) 0.656 5.522 ( 0.292 0.672 -0.000) 0.733 6.792 ( 1.216 1.237 0.000) 1.734 6.802 ( 1.048 1.302 0.000) 1.671 10.118 ( 1.019 1.994 -0.000) 2.239 10.124 ( 0.688 1.873 0.000) 1.996 10.409 ( 1.720 2.089 0.000) 2.705 10.439 ( 0.432 2.652 0.000) 2.687 10.485 ( 2.275 0.058 0.000) 2.275 10.550 ( -0.267 0.428 0.000) 0.504 ======================= Grid point 206 (42/45) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 6.558 6.791 0.000) 9.441 1.362 ( 4.649 4.617 0.000) 6.552 1.432 ( 3.864 2.325 0.000) 4.509 1.499 ( 0.773 0.022 0.000) 0.773 1.508 ( 3.207 -1.474 -0.000) 3.530 1.523 ( 1.308 -3.156 0.000) 3.416 1.582 ( -2.585 -0.818 -0.000) 2.711 1.590 ( -2.162 1.020 0.000) 2.391 1.601 ( -0.460 -2.597 0.000) 2.637 1.677 ( -6.529 -0.513 0.000) 6.549 1.759 ( -5.383 -0.798 0.000) 5.442 1.763 ( -4.106 -3.724 -0.000) 5.543 1.872 ( 4.671 -4.899 0.000) 6.769 1.946 ( -1.546 -6.274 -0.000) 6.461 2.096 ( 1.749 3.231 0.000) 3.674 2.141 ( -1.757 2.489 0.000) 3.047 2.229 ( 1.279 5.568 -1.035) 5.806 2.229 ( 0.938 6.207 1.035) 6.363 2.285 ( 2.099 1.896 0.000) 2.829 2.345 ( -2.656 0.695 0.000) 2.745 2.524 ( 2.757 1.362 -0.000) 3.075 2.570 ( -1.683 1.574 0.000) 2.305 2.820 ( 15.574 -1.074 0.000) 15.611 2.823 ( 15.000 -1.255 0.000) 15.052 3.103 ( -12.789 -1.150 0.000) 12.841 3.106 ( -13.155 -0.909 0.000) 13.187 3.272 ( 0.080 4.000 0.000) 4.001 3.281 ( -0.820 3.896 -0.000) 3.982 3.616 ( -1.054 -12.267 -0.000) 12.312 3.618 ( -1.180 -12.383 0.000) 12.440 4.413 ( 3.125 5.756 0.000) 6.549 4.421 ( 2.668 6.447 -0.000) 6.977 4.481 ( -2.524 1.505 0.000) 2.938 4.485 ( -2.444 2.209 0.000) 3.294 4.667 ( 2.542 3.405 0.000) 4.249 4.679 ( 1.475 3.513 0.000) 3.811 4.751 ( -0.447 1.995 -0.000) 2.044 4.754 ( -0.656 2.029 0.000) 2.132 5.242 ( 1.260 -0.251 0.000) 1.285 5.247 ( 0.780 0.133 -0.000) 0.791 5.270 ( 0.646 -0.323 0.000) 0.722 5.276 ( 0.453 -0.293 -0.000) 0.540 5.364 ( -0.889 -3.398 0.000) 3.513 5.383 ( -2.481 -3.080 0.000) 3.955 5.525 ( 0.096 0.631 0.000) 0.638 5.525 ( 0.063 0.696 -0.000) 0.699 6.811 ( 0.637 1.167 0.000) 1.330 6.815 ( 0.258 1.193 -0.000) 1.221 10.133 ( 0.429 2.540 -0.000) 2.576 10.134 ( 0.303 2.518 0.000) 2.536 10.435 ( 0.942 2.328 -0.000) 2.512 10.444 ( -0.033 2.480 0.000) 2.481 10.520 ( 1.418 0.449 0.000) 1.487 10.540 ( -0.729 0.579 -0.000) 0.930 ======================= Grid point 222 (43/45) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 8.607 8.607 0.000) 12.172 1.345 ( 8.141 8.141 -0.000) 11.513 1.401 ( 1.528 1.528 0.000) 2.160 1.437 ( 2.835 2.835 0.000) 4.009 1.457 ( -1.005 -1.005 0.000) 1.421 1.516 ( -3.972 -3.972 0.000) 5.618 1.583 ( -3.542 -3.542 0.000) 5.009 1.587 ( 0.570 0.570 0.000) 0.806 1.634 ( -2.228 -2.228 -0.000) 3.150 1.696 ( -1.207 -1.207 0.000) 1.707 1.743 ( -4.142 -4.142 0.000) 5.857 1.842 ( -2.661 -2.661 0.000) 3.763 1.842 ( -3.526 -3.526 -0.000) 4.986 1.965 ( -3.822 -3.822 0.000) 5.405 2.014 ( -1.586 -1.586 0.000) 2.243 2.150 ( -1.546 -1.546 0.000) 2.186 2.213 ( 4.723 4.723 0.000) 6.680 2.304 ( 3.071 3.071 0.000) 4.343 2.476 ( 7.069 7.069 0.000) 9.997 2.494 ( 5.077 5.077 0.000) 7.180 2.516 ( 8.266 8.266 0.000) 11.689 2.534 ( 3.260 3.260 -0.000) 4.610 2.545 ( 2.746 2.746 0.000) 3.883 2.606 ( 0.194 0.194 0.000) 0.274 3.234 ( -1.652 -1.652 0.000) 2.337 3.255 ( -1.605 -1.605 0.000) 2.270 3.337 ( -1.601 -1.601 0.000) 2.265 3.352 ( -2.434 -2.434 -0.000) 3.443 3.457 ( -8.340 -8.340 0.000) 11.795 3.463 ( -8.419 -8.419 -0.000) 11.907 4.419 ( 2.890 2.890 0.000) 4.087 4.434 ( 2.502 2.502 -0.000) 3.538 4.566 ( 1.763 1.763 -0.000) 2.494 4.567 ( 1.856 1.856 0.000) 2.625 4.659 ( 3.335 3.335 0.000) 4.716 4.685 ( 2.977 2.977 0.000) 4.209 4.783 ( 0.811 0.811 -0.000) 1.147 4.787 ( 0.811 0.811 0.000) 1.147 5.215 ( 0.462 0.462 0.000) 0.654 5.232 ( 0.777 0.777 0.000) 1.099 5.263 ( 0.325 0.325 0.000) 0.459 5.266 ( 0.341 0.341 -0.000) 0.482 5.345 ( -2.940 -2.940 0.000) 4.157 5.383 ( -3.212 -3.212 0.000) 4.543 5.529 ( 0.332 0.332 0.000) 0.469 5.531 ( 0.296 0.296 -0.000) 0.418 6.816 ( 1.101 1.101 0.000) 1.557 6.824 ( 0.944 0.944 0.000) 1.334 10.156 ( 1.758 1.758 0.000) 2.487 10.158 ( 1.616 1.616 0.000) 2.285 10.449 ( 1.931 1.931 0.000) 2.731 10.479 ( 1.025 1.025 0.000) 1.449 10.501 ( 1.790 1.790 -0.000) 2.531 10.555 ( 0.123 0.123 0.000) 0.173 ======================= Grid point 224 (44/45) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.265 -1.982 0.000) 2.000 1.426 ( -0.481 -0.842 0.000) 0.970 1.456 ( 2.087 1.823 0.000) 2.771 1.483 ( 0.952 3.156 0.000) 3.297 1.497 ( 2.191 -0.596 0.000) 2.271 1.501 ( 4.714 2.508 -0.000) 5.339 1.540 ( 0.810 -1.716 -0.000) 1.897 1.575 ( -2.979 -0.884 -0.000) 3.107 1.617 ( 3.346 1.202 0.000) 3.555 1.681 ( -0.191 -0.244 0.000) 0.310 1.705 ( -1.347 -1.756 0.000) 2.213 1.762 ( -5.059 -2.505 -0.000) 5.645 1.775 ( -1.954 -3.188 0.000) 3.740 1.829 ( -6.411 -1.713 -0.000) 6.636 2.049 ( 2.728 -6.181 0.000) 6.756 2.103 ( -2.766 -4.973 0.000) 5.690 2.290 ( 3.191 2.662 0.000) 4.155 2.329 ( -0.504 2.043 -0.000) 2.104 2.492 ( -0.023 15.099 0.000) 15.099 2.501 ( -0.994 14.324 0.000) 14.359 2.546 ( 2.433 0.993 -0.000) 2.628 2.589 ( -1.729 0.271 0.000) 1.750 2.804 ( 15.257 -0.632 0.000) 15.270 2.805 ( 15.180 -0.686 -0.000) 15.195 3.081 ( -12.499 -1.088 -0.000) 12.547 3.087 ( -13.177 -0.992 0.000) 13.214 3.336 ( 0.832 1.449 0.000) 1.671 3.344 ( 0.464 2.419 -0.000) 2.463 3.371 ( -1.759 -13.138 -0.000) 13.255 3.374 ( -1.718 -11.843 0.000) 11.967 4.462 ( 1.442 1.139 0.000) 1.837 4.468 ( 0.858 0.870 -0.000) 1.222 4.583 ( 0.308 6.265 0.000) 6.273 4.585 ( 0.190 6.031 -0.000) 6.034 4.724 ( 2.899 2.387 0.000) 3.756 4.738 ( 1.922 2.514 0.000) 3.165 4.783 ( -0.532 1.123 -0.000) 1.243 4.789 ( -0.603 1.321 0.000) 1.452 5.233 ( 1.374 -0.644 0.000) 1.517 5.249 ( 0.525 0.063 -0.000) 0.529 5.268 ( 0.140 0.037 0.000) 0.145 5.271 ( -0.002 -0.181 -0.000) 0.181 5.298 ( -1.115 -3.261 0.000) 3.446 5.323 ( -2.710 -2.964 0.000) 4.016 5.533 ( 0.117 0.274 0.000) 0.298 5.534 ( 0.042 0.269 -0.000) 0.272 6.832 ( 0.553 0.954 0.000) 1.103 6.836 ( 0.212 0.887 -0.000) 0.912 10.181 ( 0.694 2.213 0.000) 2.320 10.181 ( 0.638 2.184 -0.000) 2.276 10.478 ( 1.025 1.978 0.000) 2.228 10.488 ( 0.010 1.823 0.000) 1.823 10.535 ( 1.411 1.014 0.000) 1.737 10.553 ( -0.469 0.622 0.000) 0.779 ======================= Grid point 242 (45/45) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -0.775 -0.775 0.000) 1.096 1.387 ( -1.506 -1.506 0.000) 2.130 1.457 ( 0.065 0.065 0.000) 0.092 1.474 ( -1.565 -1.565 0.000) 2.214 1.510 ( 1.182 1.182 0.000) 1.672 1.541 ( -1.339 -1.339 0.000) 1.894 1.566 ( 1.181 1.181 0.000) 1.670 1.568 ( 0.933 0.933 -0.000) 1.319 1.644 ( -1.292 -1.292 0.000) 1.827 1.671 ( -3.814 -3.814 0.000) 5.394 1.679 ( 4.861 4.861 -0.000) 6.875 1.741 ( 5.318 5.318 0.000) 7.520 1.751 ( -1.328 -1.328 0.000) 1.877 1.854 ( -1.512 -1.512 0.000) 2.139 1.928 ( -2.623 -2.623 -0.000) 3.709 1.991 ( -5.709 -5.709 0.000) 8.074 2.337 ( 1.866 1.866 0.000) 2.639 2.353 ( 0.316 0.316 0.000) 0.446 2.560 ( 0.792 0.792 -0.000) 1.119 2.579 ( -0.985 -0.985 0.000) 1.393 2.782 ( 8.735 8.735 0.000) 12.353 2.791 ( 8.421 8.421 0.000) 11.909 2.801 ( 6.489 6.489 0.000) 9.177 2.806 ( 6.294 6.294 0.000) 8.900 3.045 ( -5.566 -5.566 -0.000) 7.872 3.054 ( -5.722 -5.722 0.000) 8.092 3.125 ( -8.820 -8.820 0.000) 12.473 3.129 ( -8.801 -8.801 -0.000) 12.446 3.375 ( 0.986 0.986 0.000) 1.394 3.377 ( 0.802 0.802 -0.000) 1.134 4.479 ( 0.571 0.571 -0.000) 0.807 4.481 ( 0.372 0.372 0.000) 0.527 4.677 ( 2.915 2.915 0.000) 4.122 4.678 ( 2.932 2.932 -0.000) 4.146 4.760 ( 1.517 1.517 0.000) 2.145 4.776 ( 1.365 1.365 0.000) 1.930 4.787 ( -0.698 -0.698 0.000) 0.987 4.798 ( -0.450 -0.450 0.000) 0.637 5.226 ( 0.124 0.124 0.000) 0.176 5.244 ( -1.748 -1.748 0.000) 2.472 5.254 ( 0.361 0.361 0.000) 0.511 5.269 ( 0.050 0.050 0.000) 0.071 5.270 ( -0.034 -0.034 -0.000) 0.048 5.276 ( -1.794 -1.794 0.000) 2.537 5.536 ( 0.070 0.070 0.000) 0.099 5.537 ( 0.038 0.038 -0.000) 0.054 6.846 ( 0.404 0.404 0.000) 0.571 6.847 ( 0.265 0.265 -0.000) 0.374 10.212 ( 0.862 0.862 -0.821) 1.469 10.212 ( 0.862 0.862 0.821) 1.469 10.506 ( 0.849 0.849 0.000) 1.201 10.510 ( 0.470 0.470 -0.000) 0.664 10.554 ( 0.793 0.793 -0.000) 1.121 10.561 ( 0.109 0.109 0.000) 0.154 =================== 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 10.0 113.934 113.934 76.357 -0.000 -0.000 0.000 3/17496 20.0 27.735 27.735 14.281 -0.000 -0.000 0.000 3/17496 30.0 15.896 15.896 7.456 -0.000 0.000 0.000 3/17496 40.0 11.336 11.336 5.011 -0.000 0.000 0.000 3/17496 50.0 8.870 8.870 3.763 -0.000 0.000 0.000 3/17496 60.0 7.310 7.310 3.012 -0.000 0.000 0.000 3/17496 70.0 6.229 6.229 2.513 -0.000 0.000 0.000 3/17496 80.0 5.433 5.433 2.157 -0.000 0.000 0.000 3/17496 90.0 4.822 4.822 1.892 -0.000 0.000 0.000 3/17496 100.0 4.336 4.336 1.685 -0.000 0.000 0.000 3/17496 110.0 3.941 3.941 1.520 -0.000 0.000 0.000 3/17496 120.0 3.613 3.613 1.386 -0.000 0.000 0.000 3/17496 130.0 3.336 3.336 1.273 -0.000 0.000 0.000 3/17496 140.0 3.099 3.099 1.178 -0.000 0.000 0.000 3/17496 150.0 2.894 2.894 1.097 -0.000 0.000 0.000 3/17496 160.0 2.714 2.714 1.026 -0.000 0.000 0.000 3/17496 170.0 2.556 2.556 0.964 -0.000 0.000 0.000 3/17496 180.0 2.415 2.415 0.909 -0.000 0.000 0.000 3/17496 190.0 2.290 2.290 0.860 -0.000 0.000 0.000 3/17496 200.0 2.176 2.176 0.816 -0.000 0.000 0.000 3/17496 210.0 2.074 2.074 0.777 -0.000 0.000 0.000 3/17496 220.0 1.981 1.981 0.741 -0.000 0.000 0.000 3/17496 230.0 1.895 1.895 0.708 -0.000 0.000 0.000 3/17496 240.0 1.817 1.817 0.678 -0.000 0.000 0.000 3/17496 250.0 1.746 1.746 0.651 -0.000 0.000 0.000 3/17496 260.0 1.679 1.679 0.626 -0.000 0.000 0.000 3/17496 270.0 1.618 1.618 0.602 -0.000 0.000 0.000 3/17496 280.0 1.561 1.561 0.581 -0.000 0.000 0.000 3/17496 290.0 1.507 1.507 0.561 -0.000 0.000 0.000 3/17496 300.0 1.458 1.458 0.542 -0.000 0.000 0.000 3/17496 310.0 1.411 1.411 0.524 -0.000 0.000 0.000 3/17496 320.0 1.368 1.368 0.508 -0.000 0.000 0.000 3/17496 330.0 1.327 1.327 0.493 -0.000 0.000 0.000 3/17496 340.0 1.288 1.288 0.478 -0.000 0.000 0.000 3/17496 350.0 1.252 1.252 0.464 -0.000 0.000 0.000 3/17496 360.0 1.217 1.217 0.451 -0.000 0.000 0.000 3/17496 370.0 1.185 1.185 0.439 -0.000 0.000 0.000 3/17496 380.0 1.154 1.154 0.428 -0.000 0.000 0.000 3/17496 390.0 1.125 1.125 0.417 -0.000 0.000 0.000 3/17496 400.0 1.097 1.097 0.406 -0.000 0.000 0.000 3/17496 410.0 1.071 1.071 0.396 -0.000 0.000 0.000 3/17496 420.0 1.045 1.045 0.387 -0.000 0.000 0.000 3/17496 430.0 1.021 1.021 0.378 -0.000 0.000 0.000 3/17496 440.0 0.998 0.998 0.370 -0.000 0.000 0.000 3/17496 450.0 0.976 0.976 0.361 -0.000 0.000 0.000 3/17496 460.0 0.955 0.955 0.353 -0.000 0.000 0.000 3/17496 470.0 0.935 0.935 0.346 -0.000 0.000 0.000 3/17496 480.0 0.916 0.916 0.339 -0.000 0.000 0.000 3/17496 490.0 0.897 0.897 0.332 -0.000 0.000 0.000 3/17496 500.0 0.880 0.880 0.325 -0.000 0.000 0.000 3/17496 510.0 0.863 0.863 0.319 -0.000 0.000 0.000 3/17496 520.0 0.846 0.846 0.313 -0.000 0.000 0.000 3/17496 530.0 0.830 0.830 0.307 -0.000 0.000 0.000 3/17496 540.0 0.815 0.815 0.301 -0.000 0.000 0.000 3/17496 550.0 0.801 0.801 0.296 -0.000 0.000 0.000 3/17496 560.0 0.786 0.786 0.291 -0.000 0.000 0.000 3/17496 570.0 0.773 0.773 0.286 -0.000 0.000 0.000 3/17496 580.0 0.759 0.759 0.281 -0.000 0.000 0.000 3/17496 590.0 0.747 0.747 0.276 -0.000 0.000 0.000 3/17496 600.0 0.734 0.734 0.271 -0.000 0.000 0.000 3/17496 610.0 0.722 0.722 0.267 -0.000 0.000 0.000 3/17496 620.0 0.711 0.711 0.263 -0.000 0.000 0.000 3/17496 630.0 0.700 0.700 0.258 -0.000 0.000 0.000 3/17496 640.0 0.689 0.689 0.254 -0.000 0.000 0.000 3/17496 650.0 0.678 0.678 0.251 -0.000 0.000 0.000 3/17496 660.0 0.668 0.668 0.247 -0.000 0.000 0.000 3/17496 670.0 0.658 0.658 0.243 -0.000 0.000 0.000 3/17496 680.0 0.649 0.649 0.240 -0.000 0.000 0.000 3/17496 690.0 0.639 0.639 0.236 -0.000 0.000 0.000 3/17496 700.0 0.630 0.630 0.233 -0.000 0.000 0.000 3/17496 710.0 0.622 0.622 0.230 -0.000 0.000 0.000 3/17496 720.0 0.613 0.613 0.226 -0.000 0.000 0.000 3/17496 730.0 0.605 0.605 0.223 -0.000 0.000 0.000 3/17496 740.0 0.597 0.597 0.220 -0.000 0.000 0.000 3/17496 750.0 0.589 0.589 0.217 -0.000 0.000 0.000 3/17496 760.0 0.581 0.581 0.215 -0.000 0.000 0.000 3/17496 770.0 0.574 0.574 0.212 -0.000 0.000 0.000 3/17496 780.0 0.566 0.566 0.209 -0.000 0.000 0.000 3/17496 790.0 0.559 0.559 0.206 -0.000 0.000 0.000 3/17496 800.0 0.552 0.552 0.204 -0.000 0.000 0.000 3/17496 810.0 0.545 0.545 0.201 -0.000 0.000 0.000 3/17496 820.0 0.539 0.539 0.199 -0.000 0.000 0.000 3/17496 830.0 0.532 0.532 0.197 -0.000 0.000 0.000 3/17496 840.0 0.526 0.526 0.194 -0.000 0.000 0.000 3/17496 850.0 0.520 0.520 0.192 -0.000 0.000 0.000 3/17496 860.0 0.514 0.514 0.190 -0.000 0.000 0.000 3/17496 870.0 0.508 0.508 0.188 -0.000 0.000 0.000 3/17496 880.0 0.502 0.502 0.185 -0.000 0.000 0.000 3/17496 890.0 0.497 0.497 0.183 -0.000 0.000 0.000 3/17496 900.0 0.491 0.491 0.181 -0.000 0.000 0.000 3/17496 910.0 0.486 0.486 0.179 -0.000 0.000 0.000 3/17496 920.0 0.481 0.481 0.177 -0.000 0.000 0.000 3/17496 930.0 0.476 0.476 0.176 -0.000 0.000 0.000 3/17496 940.0 0.471 0.471 0.174 -0.000 0.000 0.000 3/17496 950.0 0.466 0.466 0.172 -0.000 0.000 0.000 3/17496 960.0 0.461 0.461 0.170 -0.000 0.000 0.000 3/17496 970.0 0.456 0.456 0.168 -0.000 0.000 0.000 3/17496 980.0 0.451 0.451 0.167 -0.000 0.000 0.000 3/17496 990.0 0.447 0.447 0.165 -0.000 0.000 0.000 3/17496 1000.0 0.443 0.443 0.163 -0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:44:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|