----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:37:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.690226920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.690226920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.690226920000000 Atomic positions (fractional): *1 P 0.38914430216250 0.38914430216250 0.38914430216250 30.974 2 P 0.11085569783750 0.61085569783750 0.88914430216250 30.974 3 P 0.88914430216250 0.11085569783750 0.61085569783750 30.974 4 P 0.61085569783750 0.88914430216250 0.11085569783750 30.974 5 P 0.61085569783750 0.61085569783750 0.61085569783750 30.974 6 P 0.88914430216250 0.38914430216250 0.11085569783750 30.974 7 P 0.11085569783750 0.88914430216250 0.38914430216250 30.974 8 P 0.38914430216250 0.11085569783750 0.88914430216250 30.974 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.690226920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.690226920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.690226920000000 Atomic positions (fractional): *1 P 0.38914430216250 0.38914430216250 0.38914430216250 30.974 > 1 2 P 0.11085569783750 0.61085569783750 0.88914430216250 30.974 > 2 3 P 0.88914430216250 0.11085569783750 0.61085569783750 30.974 > 3 4 P 0.61085569783750 0.88914430216250 0.11085569783750 30.974 > 4 5 P 0.61085569783750 0.61085569783750 0.61085569783750 30.974 > 5 6 P 0.88914430216250 0.38914430216250 0.11085569783750 30.974 > 6 7 P 0.11085569783750 0.88914430216250 0.38914430216250 30.974 > 7 8 P 0.38914430216250 0.11085569783750 0.88914430216250 30.974 > 8 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 10 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 11 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.380453839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.380453839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.380453839999999 Atomic positions (fractional): *1 P 0.19457215108125 0.19457215108125 0.19457215108125 30.974 > 1 2 P 0.69457215108125 0.19457215108125 0.19457215108125 30.974 > 1 3 P 0.19457215108125 0.69457215108125 0.19457215108125 30.974 > 1 4 P 0.69457215108125 0.69457215108125 0.19457215108125 30.974 > 1 5 P 0.19457215108125 0.19457215108125 0.69457215108125 30.974 > 1 6 P 0.69457215108125 0.19457215108125 0.69457215108125 30.974 > 1 7 P 0.19457215108125 0.69457215108125 0.69457215108125 30.974 > 1 8 P 0.69457215108125 0.69457215108125 0.69457215108125 30.974 > 1 9 P 0.05542784891875 0.30542784891875 0.44457215108125 30.974 > 2 10 P 0.55542784891875 0.30542784891875 0.44457215108125 30.974 > 2 11 P 0.05542784891875 0.80542784891875 0.44457215108125 30.974 > 2 12 P 0.55542784891875 0.80542784891875 0.44457215108125 30.974 > 2 13 P 0.05542784891875 0.30542784891875 0.94457215108125 30.974 > 2 14 P 0.55542784891875 0.30542784891875 0.94457215108125 30.974 > 2 15 P 0.05542784891875 0.80542784891875 0.94457215108125 30.974 > 2 16 P 0.55542784891875 0.80542784891875 0.94457215108125 30.974 > 2 17 P 0.44457215108125 0.05542784891875 0.30542784891875 30.974 > 3 18 P 0.94457215108125 0.05542784891875 0.30542784891875 30.974 > 3 19 P 0.44457215108125 0.55542784891875 0.30542784891875 30.974 > 3 20 P 0.94457215108125 0.55542784891875 0.30542784891875 30.974 > 3 21 P 0.44457215108125 0.05542784891875 0.80542784891875 30.974 > 3 22 P 0.94457215108125 0.05542784891875 0.80542784891875 30.974 > 3 23 P 0.44457215108125 0.55542784891875 0.80542784891875 30.974 > 3 24 P 0.94457215108125 0.55542784891875 0.80542784891875 30.974 > 3 25 P 0.30542784891875 0.44457215108125 0.05542784891875 30.974 > 4 26 P 0.80542784891875 0.44457215108125 0.05542784891875 30.974 > 4 27 P 0.30542784891875 0.94457215108125 0.05542784891875 30.974 > 4 28 P 0.80542784891875 0.94457215108125 0.05542784891875 30.974 > 4 29 P 0.30542784891875 0.44457215108125 0.55542784891875 30.974 > 4 30 P 0.80542784891875 0.44457215108125 0.55542784891875 30.974 > 4 31 P 0.30542784891875 0.94457215108125 0.55542784891875 30.974 > 4 32 P 0.80542784891875 0.94457215108125 0.55542784891875 30.974 > 4 33 P 0.30542784891875 0.30542784891875 0.30542784891875 30.974 > 5 34 P 0.80542784891875 0.30542784891875 0.30542784891875 30.974 > 5 35 P 0.30542784891875 0.80542784891875 0.30542784891875 30.974 > 5 36 P 0.80542784891875 0.80542784891875 0.30542784891875 30.974 > 5 37 P 0.30542784891875 0.30542784891875 0.80542784891875 30.974 > 5 38 P 0.80542784891875 0.30542784891875 0.80542784891875 30.974 > 5 39 P 0.30542784891875 0.80542784891875 0.80542784891875 30.974 > 5 40 P 0.80542784891875 0.80542784891875 0.80542784891875 30.974 > 5 41 P 0.44457215108125 0.19457215108125 0.05542784891875 30.974 > 6 42 P 0.94457215108125 0.19457215108125 0.05542784891875 30.974 > 6 43 P 0.44457215108125 0.69457215108125 0.05542784891875 30.974 > 6 44 P 0.94457215108125 0.69457215108125 0.05542784891875 30.974 > 6 45 P 0.44457215108125 0.19457215108125 0.55542784891875 30.974 > 6 46 P 0.94457215108125 0.19457215108125 0.55542784891875 30.974 > 6 47 P 0.44457215108125 0.69457215108125 0.55542784891875 30.974 > 6 48 P 0.94457215108125 0.69457215108125 0.55542784891875 30.974 > 6 49 P 0.05542784891875 0.44457215108125 0.19457215108125 30.974 > 7 50 P 0.55542784891875 0.44457215108125 0.19457215108125 30.974 > 7 51 P 0.05542784891875 0.94457215108125 0.19457215108125 30.974 > 7 52 P 0.55542784891875 0.94457215108125 0.19457215108125 30.974 > 7 53 P 0.05542784891875 0.44457215108125 0.69457215108125 30.974 > 7 54 P 0.55542784891875 0.44457215108125 0.69457215108125 30.974 > 7 55 P 0.05542784891875 0.94457215108125 0.69457215108125 30.974 > 7 56 P 0.55542784891875 0.94457215108125 0.69457215108125 30.974 > 7 57 P 0.19457215108125 0.05542784891875 0.44457215108125 30.974 > 8 58 P 0.69457215108125 0.05542784891875 0.44457215108125 30.974 > 8 59 P 0.19457215108125 0.55542784891875 0.44457215108125 30.974 > 8 60 P 0.69457215108125 0.55542784891875 0.44457215108125 30.974 > 8 61 P 0.19457215108125 0.05542784891875 0.94457215108125 30.974 > 8 62 P 0.69457215108125 0.05542784891875 0.94457215108125 30.974 > 8 63 P 0.19457215108125 0.55542784891875 0.94457215108125 30.974 > 8 64 P 0.69457215108125 0.55542784891875 0.94457215108125 30.974 > 8 *65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 66 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 9 67 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 9 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 69 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 9 70 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 71 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 72 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 9 73 Pt 0.25000000000000 0.00000000000000 0.25000000000000 195.084 > 10 74 Pt 0.75000000000000 0.00000000000000 0.25000000000000 195.084 > 10 75 Pt 0.25000000000000 0.50000000000000 0.25000000000000 195.084 > 10 76 Pt 0.75000000000000 0.50000000000000 0.25000000000000 195.084 > 10 77 Pt 0.25000000000000 0.00000000000000 0.75000000000000 195.084 > 10 78 Pt 0.75000000000000 0.00000000000000 0.75000000000000 195.084 > 10 79 Pt 0.25000000000000 0.50000000000000 0.75000000000000 195.084 > 10 80 Pt 0.75000000000000 0.50000000000000 0.75000000000000 195.084 > 10 81 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 11 82 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 11 83 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 11 84 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 11 85 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 11 86 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 11 87 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 11 88 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 11 89 Pt 0.00000000000000 0.25000000000000 0.25000000000000 195.084 > 12 90 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 12 91 Pt 0.00000000000000 0.75000000000000 0.25000000000000 195.084 > 12 92 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 12 93 Pt 0.00000000000000 0.25000000000000 0.75000000000000 195.084 > 12 94 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 12 95 Pt 0.00000000000000 0.75000000000000 0.75000000000000 195.084 > 12 96 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 -------------------------- Born effective charges -------------------------- 1 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 2 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 3 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 4 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 5 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 6 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 7 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 8 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 9 Pt -3.7938033 -0.5336367 -0.4539560 -0.4539560 -3.7938033 -0.5336367 -0.5336367 -0.4539560 -3.7938033 10 Pt -3.7938033 -0.5336367 0.4539560 -0.4539560 -3.7938033 0.5336367 0.5336367 0.4539560 -3.7938033 11 Pt -3.7938033 0.5336367 0.4539560 0.4539560 -3.7938033 -0.5336367 0.5336367 -0.4539560 -3.7938033 12 Pt -3.7938033 0.5336367 -0.4539560 0.4539560 -3.7938033 0.5336367 -0.5336367 0.4539560 -3.7938033 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.297 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.303 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), 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 18:37:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.690226920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.690226920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.690226920000000 Atomic positions (fractional): 1 P 0.38914430216250 0.38914430216250 0.38914430216250 30.974 2 P 0.11085569783750 0.61085569783750 0.88914430216250 30.974 3 P 0.88914430216250 0.11085569783750 0.61085569783750 30.974 4 P 0.61085569783750 0.88914430216250 0.11085569783750 30.974 5 P 0.61085569783750 0.61085569783750 0.61085569783750 30.974 6 P 0.88914430216250 0.38914430216250 0.11085569783750 30.974 7 P 0.11085569783750 0.88914430216250 0.38914430216250 30.974 8 P 0.38914430216250 0.11085569783750 0.88914430216250 30.974 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.380453839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.380453839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.380453839999999 Atomic positions (fractional): 1 P 0.19457215108125 0.19457215108125 0.19457215108125 30.974 > 1 2 P 0.69457215108125 0.19457215108125 0.19457215108125 30.974 > 1 3 P 0.19457215108125 0.69457215108125 0.19457215108125 30.974 > 1 4 P 0.69457215108125 0.69457215108125 0.19457215108125 30.974 > 1 5 P 0.19457215108125 0.19457215108125 0.69457215108125 30.974 > 1 6 P 0.69457215108125 0.19457215108125 0.69457215108125 30.974 > 1 7 P 0.19457215108125 0.69457215108125 0.69457215108125 30.974 > 1 8 P 0.69457215108125 0.69457215108125 0.69457215108125 30.974 > 1 9 P 0.05542784891875 0.30542784891875 0.44457215108125 30.974 > 9 10 P 0.55542784891875 0.30542784891875 0.44457215108125 30.974 > 9 11 P 0.05542784891875 0.80542784891875 0.44457215108125 30.974 > 9 12 P 0.55542784891875 0.80542784891875 0.44457215108125 30.974 > 9 13 P 0.05542784891875 0.30542784891875 0.94457215108125 30.974 > 9 14 P 0.55542784891875 0.30542784891875 0.94457215108125 30.974 > 9 15 P 0.05542784891875 0.80542784891875 0.94457215108125 30.974 > 9 16 P 0.55542784891875 0.80542784891875 0.94457215108125 30.974 > 9 17 P 0.44457215108125 0.05542784891875 0.30542784891875 30.974 > 17 18 P 0.94457215108125 0.05542784891875 0.30542784891875 30.974 > 17 19 P 0.44457215108125 0.55542784891875 0.30542784891875 30.974 > 17 20 P 0.94457215108125 0.55542784891875 0.30542784891875 30.974 > 17 21 P 0.44457215108125 0.05542784891875 0.80542784891875 30.974 > 17 22 P 0.94457215108125 0.05542784891875 0.80542784891875 30.974 > 17 23 P 0.44457215108125 0.55542784891875 0.80542784891875 30.974 > 17 24 P 0.94457215108125 0.55542784891875 0.80542784891875 30.974 > 17 25 P 0.30542784891875 0.44457215108125 0.05542784891875 30.974 > 25 26 P 0.80542784891875 0.44457215108125 0.05542784891875 30.974 > 25 27 P 0.30542784891875 0.94457215108125 0.05542784891875 30.974 > 25 28 P 0.80542784891875 0.94457215108125 0.05542784891875 30.974 > 25 29 P 0.30542784891875 0.44457215108125 0.55542784891875 30.974 > 25 30 P 0.80542784891875 0.44457215108125 0.55542784891875 30.974 > 25 31 P 0.30542784891875 0.94457215108125 0.55542784891875 30.974 > 25 32 P 0.80542784891875 0.94457215108125 0.55542784891875 30.974 > 25 33 P 0.30542784891875 0.30542784891875 0.30542784891875 30.974 > 33 34 P 0.80542784891875 0.30542784891875 0.30542784891875 30.974 > 33 35 P 0.30542784891875 0.80542784891875 0.30542784891875 30.974 > 33 36 P 0.80542784891875 0.80542784891875 0.30542784891875 30.974 > 33 37 P 0.30542784891875 0.30542784891875 0.80542784891875 30.974 > 33 38 P 0.80542784891875 0.30542784891875 0.80542784891875 30.974 > 33 39 P 0.30542784891875 0.80542784891875 0.80542784891875 30.974 > 33 40 P 0.80542784891875 0.80542784891875 0.80542784891875 30.974 > 33 41 P 0.44457215108125 0.19457215108125 0.05542784891875 30.974 > 41 42 P 0.94457215108125 0.19457215108125 0.05542784891875 30.974 > 41 43 P 0.44457215108125 0.69457215108125 0.05542784891875 30.974 > 41 44 P 0.94457215108125 0.69457215108125 0.05542784891875 30.974 > 41 45 P 0.44457215108125 0.19457215108125 0.55542784891875 30.974 > 41 46 P 0.94457215108125 0.19457215108125 0.55542784891875 30.974 > 41 47 P 0.44457215108125 0.69457215108125 0.55542784891875 30.974 > 41 48 P 0.94457215108125 0.69457215108125 0.55542784891875 30.974 > 41 49 P 0.05542784891875 0.44457215108125 0.19457215108125 30.974 > 49 50 P 0.55542784891875 0.44457215108125 0.19457215108125 30.974 > 49 51 P 0.05542784891875 0.94457215108125 0.19457215108125 30.974 > 49 52 P 0.55542784891875 0.94457215108125 0.19457215108125 30.974 > 49 53 P 0.05542784891875 0.44457215108125 0.69457215108125 30.974 > 49 54 P 0.55542784891875 0.44457215108125 0.69457215108125 30.974 > 49 55 P 0.05542784891875 0.94457215108125 0.69457215108125 30.974 > 49 56 P 0.55542784891875 0.94457215108125 0.69457215108125 30.974 > 49 57 P 0.19457215108125 0.05542784891875 0.44457215108125 30.974 > 57 58 P 0.69457215108125 0.05542784891875 0.44457215108125 30.974 > 57 59 P 0.19457215108125 0.55542784891875 0.44457215108125 30.974 > 57 60 P 0.69457215108125 0.55542784891875 0.44457215108125 30.974 > 57 61 P 0.19457215108125 0.05542784891875 0.94457215108125 30.974 > 57 62 P 0.69457215108125 0.05542784891875 0.94457215108125 30.974 > 57 63 P 0.19457215108125 0.55542784891875 0.94457215108125 30.974 > 57 64 P 0.69457215108125 0.55542784891875 0.94457215108125 30.974 > 57 65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 65 67 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 65 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 65 69 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 65 70 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 65 71 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 65 72 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 65 73 Pt 0.25000000000000 0.00000000000000 0.25000000000000 195.084 > 73 74 Pt 0.75000000000000 0.00000000000000 0.25000000000000 195.084 > 73 75 Pt 0.25000000000000 0.50000000000000 0.25000000000000 195.084 > 73 76 Pt 0.75000000000000 0.50000000000000 0.25000000000000 195.084 > 73 77 Pt 0.25000000000000 0.00000000000000 0.75000000000000 195.084 > 73 78 Pt 0.75000000000000 0.00000000000000 0.75000000000000 195.084 > 73 79 Pt 0.25000000000000 0.50000000000000 0.75000000000000 195.084 > 73 80 Pt 0.75000000000000 0.50000000000000 0.75000000000000 195.084 > 73 81 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 81 82 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 81 83 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 81 84 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 81 85 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 81 86 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 81 87 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 81 88 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 81 89 Pt 0.00000000000000 0.25000000000000 0.25000000000000 195.084 > 89 90 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 89 91 Pt 0.00000000000000 0.75000000000000 0.25000000000000 195.084 > 89 92 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 89 93 Pt 0.00000000000000 0.25000000000000 0.75000000000000 195.084 > 89 94 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 89 95 Pt 0.00000000000000 0.75000000000000 0.75000000000000 195.084 > 89 96 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 -------------------------- Born effective charges -------------------------- 1 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 2 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 3 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 4 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 5 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 6 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 7 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 8 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 9 Pt -3.7938033 -0.5336367 -0.4539560 -0.4539560 -3.7938033 -0.5336367 -0.5336367 -0.4539560 -3.7938033 10 Pt -3.7938033 -0.5336367 0.4539560 -0.4539560 -3.7938033 0.5336367 0.5336367 0.4539560 -3.7938033 11 Pt -3.7938033 0.5336367 0.4539560 0.4539560 -3.7938033 -0.5336367 0.5336367 -0.4539560 -3.7938033 12 Pt -3.7938033 0.5336367 -0.4539560 0.4539560 -3.7938033 0.5336367 -0.5336367 0.4539560 -3.7938033 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000015 (zy) 0.00000015 (zy) 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 18:37:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:37:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.690226920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.690226920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.690226920000000 Atomic positions (fractional): 1 P 0.38914430216250 0.38914430216250 0.38914430216250 30.974 2 P 0.11085569783750 0.61085569783750 0.88914430216250 30.974 3 P 0.88914430216250 0.11085569783750 0.61085569783750 30.974 4 P 0.61085569783750 0.88914430216250 0.11085569783750 30.974 5 P 0.61085569783750 0.61085569783750 0.61085569783750 30.974 6 P 0.88914430216250 0.38914430216250 0.11085569783750 30.974 7 P 0.11085569783750 0.88914430216250 0.38914430216250 30.974 8 P 0.38914430216250 0.11085569783750 0.88914430216250 30.974 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 11 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 12 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.380453839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.380453839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.380453839999999 Atomic positions (fractional): 1 P 0.19457215108125 0.19457215108125 0.19457215108125 30.974 > 1 2 P 0.69457215108125 0.19457215108125 0.19457215108125 30.974 > 1 3 P 0.19457215108125 0.69457215108125 0.19457215108125 30.974 > 1 4 P 0.69457215108125 0.69457215108125 0.19457215108125 30.974 > 1 5 P 0.19457215108125 0.19457215108125 0.69457215108125 30.974 > 1 6 P 0.69457215108125 0.19457215108125 0.69457215108125 30.974 > 1 7 P 0.19457215108125 0.69457215108125 0.69457215108125 30.974 > 1 8 P 0.69457215108125 0.69457215108125 0.69457215108125 30.974 > 1 9 P 0.05542784891875 0.30542784891875 0.44457215108125 30.974 > 9 10 P 0.55542784891875 0.30542784891875 0.44457215108125 30.974 > 9 11 P 0.05542784891875 0.80542784891875 0.44457215108125 30.974 > 9 12 P 0.55542784891875 0.80542784891875 0.44457215108125 30.974 > 9 13 P 0.05542784891875 0.30542784891875 0.94457215108125 30.974 > 9 14 P 0.55542784891875 0.30542784891875 0.94457215108125 30.974 > 9 15 P 0.05542784891875 0.80542784891875 0.94457215108125 30.974 > 9 16 P 0.55542784891875 0.80542784891875 0.94457215108125 30.974 > 9 17 P 0.44457215108125 0.05542784891875 0.30542784891875 30.974 > 17 18 P 0.94457215108125 0.05542784891875 0.30542784891875 30.974 > 17 19 P 0.44457215108125 0.55542784891875 0.30542784891875 30.974 > 17 20 P 0.94457215108125 0.55542784891875 0.30542784891875 30.974 > 17 21 P 0.44457215108125 0.05542784891875 0.80542784891875 30.974 > 17 22 P 0.94457215108125 0.05542784891875 0.80542784891875 30.974 > 17 23 P 0.44457215108125 0.55542784891875 0.80542784891875 30.974 > 17 24 P 0.94457215108125 0.55542784891875 0.80542784891875 30.974 > 17 25 P 0.30542784891875 0.44457215108125 0.05542784891875 30.974 > 25 26 P 0.80542784891875 0.44457215108125 0.05542784891875 30.974 > 25 27 P 0.30542784891875 0.94457215108125 0.05542784891875 30.974 > 25 28 P 0.80542784891875 0.94457215108125 0.05542784891875 30.974 > 25 29 P 0.30542784891875 0.44457215108125 0.55542784891875 30.974 > 25 30 P 0.80542784891875 0.44457215108125 0.55542784891875 30.974 > 25 31 P 0.30542784891875 0.94457215108125 0.55542784891875 30.974 > 25 32 P 0.80542784891875 0.94457215108125 0.55542784891875 30.974 > 25 33 P 0.30542784891875 0.30542784891875 0.30542784891875 30.974 > 33 34 P 0.80542784891875 0.30542784891875 0.30542784891875 30.974 > 33 35 P 0.30542784891875 0.80542784891875 0.30542784891875 30.974 > 33 36 P 0.80542784891875 0.80542784891875 0.30542784891875 30.974 > 33 37 P 0.30542784891875 0.30542784891875 0.80542784891875 30.974 > 33 38 P 0.80542784891875 0.30542784891875 0.80542784891875 30.974 > 33 39 P 0.30542784891875 0.80542784891875 0.80542784891875 30.974 > 33 40 P 0.80542784891875 0.80542784891875 0.80542784891875 30.974 > 33 41 P 0.44457215108125 0.19457215108125 0.05542784891875 30.974 > 41 42 P 0.94457215108125 0.19457215108125 0.05542784891875 30.974 > 41 43 P 0.44457215108125 0.69457215108125 0.05542784891875 30.974 > 41 44 P 0.94457215108125 0.69457215108125 0.05542784891875 30.974 > 41 45 P 0.44457215108125 0.19457215108125 0.55542784891875 30.974 > 41 46 P 0.94457215108125 0.19457215108125 0.55542784891875 30.974 > 41 47 P 0.44457215108125 0.69457215108125 0.55542784891875 30.974 > 41 48 P 0.94457215108125 0.69457215108125 0.55542784891875 30.974 > 41 49 P 0.05542784891875 0.44457215108125 0.19457215108125 30.974 > 49 50 P 0.55542784891875 0.44457215108125 0.19457215108125 30.974 > 49 51 P 0.05542784891875 0.94457215108125 0.19457215108125 30.974 > 49 52 P 0.55542784891875 0.94457215108125 0.19457215108125 30.974 > 49 53 P 0.05542784891875 0.44457215108125 0.69457215108125 30.974 > 49 54 P 0.55542784891875 0.44457215108125 0.69457215108125 30.974 > 49 55 P 0.05542784891875 0.94457215108125 0.69457215108125 30.974 > 49 56 P 0.55542784891875 0.94457215108125 0.69457215108125 30.974 > 49 57 P 0.19457215108125 0.05542784891875 0.44457215108125 30.974 > 57 58 P 0.69457215108125 0.05542784891875 0.44457215108125 30.974 > 57 59 P 0.19457215108125 0.55542784891875 0.44457215108125 30.974 > 57 60 P 0.69457215108125 0.55542784891875 0.44457215108125 30.974 > 57 61 P 0.19457215108125 0.05542784891875 0.94457215108125 30.974 > 57 62 P 0.69457215108125 0.05542784891875 0.94457215108125 30.974 > 57 63 P 0.19457215108125 0.55542784891875 0.94457215108125 30.974 > 57 64 P 0.69457215108125 0.55542784891875 0.94457215108125 30.974 > 57 65 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 65 66 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 65 67 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 65 68 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 65 69 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 65 70 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 65 71 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 65 72 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 65 73 Pt 0.25000000000000 0.00000000000000 0.25000000000000 195.084 > 73 74 Pt 0.75000000000000 0.00000000000000 0.25000000000000 195.084 > 73 75 Pt 0.25000000000000 0.50000000000000 0.25000000000000 195.084 > 73 76 Pt 0.75000000000000 0.50000000000000 0.25000000000000 195.084 > 73 77 Pt 0.25000000000000 0.00000000000000 0.75000000000000 195.084 > 73 78 Pt 0.75000000000000 0.00000000000000 0.75000000000000 195.084 > 73 79 Pt 0.25000000000000 0.50000000000000 0.75000000000000 195.084 > 73 80 Pt 0.75000000000000 0.50000000000000 0.75000000000000 195.084 > 73 81 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 81 82 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 81 83 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 81 84 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 81 85 Pt 0.25000000000000 0.25000000000000 0.50000000000000 195.084 > 81 86 Pt 0.75000000000000 0.25000000000000 0.50000000000000 195.084 > 81 87 Pt 0.25000000000000 0.75000000000000 0.50000000000000 195.084 > 81 88 Pt 0.75000000000000 0.75000000000000 0.50000000000000 195.084 > 81 89 Pt 0.00000000000000 0.25000000000000 0.25000000000000 195.084 > 89 90 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 89 91 Pt 0.00000000000000 0.75000000000000 0.25000000000000 195.084 > 89 92 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 89 93 Pt 0.00000000000000 0.25000000000000 0.75000000000000 195.084 > 89 94 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 89 95 Pt 0.00000000000000 0.75000000000000 0.75000000000000 195.084 > 89 96 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 0.0000000 0.0000000 0.0000000 17.6903448 -------------------------- Born effective charges -------------------------- 1 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 2 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 3 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 4 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 5 P 1.8969017 0.2890132 0.1542740 0.1542740 1.8969017 0.2890132 0.2890132 0.1542740 1.8969017 6 P 1.8969017 0.2890132 -0.1542740 0.1542740 1.8969017 -0.2890132 -0.2890132 -0.1542740 1.8969017 7 P 1.8969017 -0.2890132 -0.1542740 -0.1542740 1.8969017 0.2890132 -0.2890132 0.1542740 1.8969017 8 P 1.8969017 -0.2890132 0.1542740 -0.1542740 1.8969017 -0.2890132 0.2890132 -0.1542740 1.8969017 9 Pt -3.7938033 -0.5336367 -0.4539560 -0.4539560 -3.7938033 -0.5336367 -0.5336367 -0.4539560 -3.7938033 10 Pt -3.7938033 -0.5336367 0.4539560 -0.4539560 -3.7938033 0.5336367 0.5336367 0.4539560 -3.7938033 11 Pt -3.7938033 0.5336367 0.4539560 0.4539560 -3.7938033 -0.5336367 0.5336367 -0.4539560 -3.7938033 12 Pt -3.7938033 0.5336367 -0.4539560 0.4539560 -3.7938033 0.5336367 -0.5336367 0.4539560 -3.7938033 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy) 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 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 305, Lambda: 0.32 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 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 3.788 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.930 ( 0.000 0.000 0.000) 0.000 10.930 ( 0.000 0.000 0.000) 0.000 10.930 ( 0.000 0.000 0.000) 0.000 11.162 ( 0.000 0.000 0.000) 0.000 11.162 ( 0.000 0.000 0.000) 0.000 11.539 ( 0.000 0.000 0.000) 0.000 11.539 ( 0.000 0.000 0.000) 0.000 11.539 ( 0.000 0.000 0.000) 0.000 13.044 ( 0.000 0.000 0.000) 0.000 13.044 ( 0.000 0.000 0.000) 0.000 13.044 ( 0.000 0.000 0.000) 0.000 14.238 ( 0.000 0.000 0.000) 0.000 14.893 ( 0.000 0.000 0.000) 0.000 14.893 ( 0.000 0.000 0.000) 0.000 14.893 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 33.130 0.000 0.000) 33.130 0.656 ( 33.390 0.000 0.000) 33.390 1.303 ( 64.543 0.000 0.000) 64.543 3.797 ( -0.286 0.000 0.000) 0.286 3.935 ( -6.331 0.000 0.000) 6.331 4.034 ( 5.144 0.000 0.000) 5.144 4.050 ( 6.570 0.000 0.000) 6.570 4.193 ( -0.042 0.000 0.000) 0.042 4.238 ( 3.411 0.000 0.000) 3.411 5.151 ( -1.973 0.000 0.000) 1.973 5.152 ( -2.812 0.000 0.000) 2.812 5.152 ( -1.938 0.000 0.000) 1.938 7.941 ( -2.692 0.000 0.000) 2.692 8.494 ( -6.164 0.000 0.000) 6.164 8.511 ( -4.357 0.000 0.000) 4.357 8.855 ( -7.115 0.000 0.000) 7.115 10.518 ( 0.223 0.000 0.000) 0.223 10.574 ( 5.726 0.000 0.000) 5.726 10.671 ( -1.449 0.000 0.000) 1.449 10.674 ( -1.358 0.000 0.000) 1.358 10.905 ( -2.275 0.000 0.000) 2.275 10.945 ( 1.452 0.000 0.000) 1.452 10.978 ( 4.382 0.000 0.000) 4.382 11.076 ( 1.573 0.000 0.000) 1.573 11.108 ( -5.253 0.000 0.000) 5.253 11.198 ( 3.333 0.000 0.000) 3.333 11.449 ( -8.462 0.000 0.000) 8.462 11.518 ( -2.008 0.000 0.000) 2.008 11.647 ( 0.966 0.000 0.000) 0.966 13.032 ( -1.612 0.000 0.000) 1.612 13.061 ( 1.610 0.000 0.000) 1.610 13.080 ( 3.190 0.000 0.000) 3.190 14.287 ( 4.781 0.000 0.000) 4.781 14.874 ( -1.741 0.000 0.000) 1.741 14.910 ( 1.614 0.000 0.000) 1.614 14.910 ( 1.676 0.000 0.000) 1.676 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 32.033 0.000 0.000) 32.033 1.300 ( 32.515 0.000 0.000) 32.515 2.475 ( 53.920 0.000 0.000) 53.920 3.708 ( -9.798 0.000 0.000) 9.798 3.761 ( -10.718 0.000 0.000) 10.718 4.175 ( 9.003 0.000 0.000) 9.003 4.216 ( 9.653 0.000 0.000) 9.653 4.259 ( 7.295 0.000 0.000) 7.295 4.328 ( 5.589 0.000 0.000) 5.589 5.072 ( -5.297 0.000 0.000) 5.297 5.089 ( -4.766 0.000 0.000) 4.766 5.095 ( -3.818 0.000 0.000) 3.818 7.875 ( -3.696 0.000 0.000) 3.696 8.327 ( -10.464 0.000 0.000) 10.464 8.400 ( -6.428 0.000 0.000) 6.428 8.670 ( -11.127 0.000 0.000) 11.127 10.525 ( 0.429 0.000 0.000) 0.429 10.642 ( -1.832 0.000 0.000) 1.832 10.646 ( -0.845 0.000 0.000) 0.845 10.728 ( 9.629 0.000 0.000) 9.629 10.850 ( -3.143 0.000 0.000) 3.143 10.977 ( -7.552 0.000 0.000) 7.552 10.981 ( 2.132 0.000 0.000) 2.132 11.062 ( 2.009 0.000 0.000) 2.009 11.111 ( 1.632 0.000 0.000) 1.632 11.266 ( -7.504 0.000 0.000) 7.504 11.277 ( 4.428 0.000 0.000) 4.428 11.467 ( -3.177 0.000 0.000) 3.177 11.695 ( 4.504 0.000 0.000) 4.504 12.956 ( -6.800 0.000 0.000) 6.800 13.099 ( 2.071 0.000 0.000) 2.071 13.145 ( 2.969 0.000 0.000) 2.969 14.410 ( 7.352 0.000 0.000) 7.352 14.835 ( -2.009 0.000 0.000) 2.009 14.951 ( 2.463 0.000 0.000) 2.463 14.953 ( 2.530 0.000 0.000) 2.530 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 30.082 0.000 0.000) 30.082 1.920 ( 30.862 0.000 0.000) 30.862 3.206 ( 5.939 0.000 0.000) 5.939 3.427 ( -18.297 0.000 0.000) 18.297 3.696 ( 18.746 0.000 0.000) 18.746 4.372 ( 10.787 0.000 0.000) 10.787 4.394 ( 7.889 0.000 0.000) 7.889 4.419 ( 6.211 0.000 0.000) 6.211 4.471 ( 10.440 0.000 0.000) 10.440 4.948 ( -7.385 0.000 0.000) 7.385 4.954 ( -9.424 0.000 0.000) 9.424 5.002 ( -5.667 0.000 0.000) 5.667 7.815 ( -2.015 0.000 0.000) 2.015 8.108 ( -11.219 0.000 0.000) 11.219 8.283 ( -4.959 0.000 0.000) 4.959 8.451 ( -10.560 0.000 0.000) 10.560 10.536 ( 0.690 0.000 0.000) 0.690 10.607 ( -1.721 0.000 0.000) 1.721 10.642 ( 0.430 0.000 0.000) 0.430 10.789 ( -3.121 0.000 0.000) 3.121 10.838 ( -5.976 0.000 0.000) 5.976 10.930 ( 10.446 0.000 0.000) 10.446 10.962 ( -8.694 0.000 0.000) 8.694 11.024 ( 2.248 0.000 0.000) 2.248 11.130 ( 0.294 0.000 0.000) 0.294 11.270 ( 4.735 0.000 0.000) 4.735 11.355 ( 3.198 0.000 0.000) 3.198 11.394 ( -4.335 0.000 0.000) 4.335 11.841 ( 10.677 0.000 0.000) 10.677 12.755 ( -13.621 0.000 0.000) 13.621 13.137 ( 1.762 0.000 0.000) 1.762 13.184 ( 1.022 0.000 0.000) 1.022 14.556 ( 7.188 0.000 0.000) 7.188 14.799 ( -1.773 0.000 0.000) 1.773 14.998 ( 2.175 0.000 0.000) 2.175 15.001 ( 2.157 0.000 0.000) 2.157 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 27.006 0.000 0.000) 27.006 2.498 ( 28.142 0.000 0.000) 28.142 2.939 ( -21.867 0.000 0.000) 21.867 3.011 ( -24.062 0.000 0.000) 24.062 4.258 ( 27.558 0.000 0.000) 27.558 4.501 ( 2.746 0.000 0.000) 2.746 4.502 ( 2.391 0.000 0.000) 2.391 4.576 ( 8.408 0.000 0.000) 8.408 4.687 ( 10.628 0.000 0.000) 10.628 4.708 ( -14.919 0.000 0.000) 14.919 4.786 ( -9.113 0.000 0.000) 9.113 4.870 ( -7.995 0.000 0.000) 7.995 7.815 ( 2.396 0.000 0.000) 2.396 7.916 ( -7.882 0.000 0.000) 7.882 8.228 ( -0.214 0.000 0.000) 0.214 8.284 ( -5.961 0.000 0.000) 5.961 10.552 ( 1.030 0.000 0.000) 1.030 10.576 ( -1.400 0.000 0.000) 1.400 10.665 ( 1.938 0.000 0.000) 1.938 10.719 ( -3.623 0.000 0.000) 3.623 10.777 ( -0.228 0.000 0.000) 0.228 10.822 ( -4.942 0.000 0.000) 4.942 11.066 ( 1.901 0.000 0.000) 1.901 11.083 ( 1.963 0.000 0.000) 1.963 11.159 ( 5.703 0.000 0.000) 5.703 11.292 ( -6.250 0.000 0.000) 6.250 11.356 ( 3.388 0.000 0.000) 3.388 11.390 ( 0.097 0.000 0.000) 0.097 12.107 ( 16.145 0.000 0.000) 16.145 12.444 ( -17.484 0.000 0.000) 17.484 13.167 ( 1.347 0.000 0.000) 1.347 13.187 ( -0.591 0.000 0.000) 0.591 14.679 ( 5.188 0.000 0.000) 5.188 14.757 ( -2.883 0.000 0.000) 2.883 15.030 ( 0.905 0.000 0.000) 0.905 15.031 ( 0.789 0.000 0.000) 0.789 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 23.521 23.852 0.000) 33.499 1.171 ( 28.925 28.926 0.000) 40.907 1.676 ( 40.885 40.708 0.000) 57.695 3.815 ( 0.864 0.778 0.000) 1.162 3.965 ( -2.514 0.971 0.000) 2.695 4.009 ( 2.930 -1.939 0.000) 3.513 4.093 ( 4.190 5.255 0.000) 6.721 4.191 ( -1.119 -0.002 0.000) 1.119 4.259 ( 3.905 3.201 0.000) 5.049 5.123 ( -2.809 -2.902 0.000) 4.039 5.137 ( -1.625 -1.528 0.000) 2.230 5.138 ( -1.445 -1.452 0.000) 2.049 7.911 ( -2.918 -2.917 0.000) 4.126 8.434 ( -6.735 -5.096 0.000) 8.446 8.449 ( -4.400 -6.204 0.000) 7.606 8.782 ( -7.347 -7.204 0.000) 10.290 10.525 ( -0.191 0.451 0.000) 0.490 10.598 ( 4.252 3.300 0.000) 5.382 10.653 ( -1.679 -1.798 0.000) 2.460 10.697 ( 0.512 1.063 0.000) 1.180 10.893 ( -1.478 -2.710 0.000) 3.087 10.958 ( -1.801 2.250 0.000) 2.882 10.988 ( 4.441 0.950 0.000) 4.541 11.059 ( -1.105 0.182 0.000) 1.120 11.120 ( -0.808 -0.603 0.000) 1.008 11.189 ( 1.300 1.110 0.000) 1.709 11.446 ( -0.348 -6.759 0.000) 6.768 11.514 ( -4.680 2.873 0.000) 5.492 11.612 ( 0.809 -1.110 0.000) 1.374 13.028 ( -2.521 0.554 0.000) 2.581 13.058 ( 2.350 -2.476 0.000) 3.414 13.108 ( 1.609 3.407 0.000) 3.768 14.336 ( 4.800 4.799 0.000) 6.787 14.892 ( -1.488 1.736 0.000) 2.286 14.898 ( 2.196 -1.224 0.000) 2.515 14.929 ( 1.715 1.909 0.000) 2.566 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 28.650 15.576 0.000) 32.610 1.664 ( 24.790 30.018 0.000) 38.931 2.627 ( 48.873 16.139 0.000) 51.469 3.758 ( -8.174 4.602 0.000) 9.381 3.811 ( -10.310 5.086 0.000) 11.496 4.160 ( 9.487 -5.512 0.000) 10.972 4.191 ( 5.732 1.762 0.000) 5.997 4.226 ( 5.854 -3.948 0.000) 7.061 4.382 ( 8.298 5.983 0.000) 10.230 5.046 ( -5.090 -2.969 0.000) 5.893 5.087 ( -4.037 -0.196 0.000) 4.041 5.090 ( -3.208 -0.407 0.000) 3.234 7.839 ( -4.035 -3.475 0.000) 5.325 8.266 ( -10.207 -5.698 0.000) 11.690 8.337 ( -6.560 -6.359 0.000) 9.136 8.589 ( -11.556 -7.779 0.000) 13.930 10.518 ( -0.324 -0.523 0.000) 0.615 10.613 ( -2.167 -2.476 0.000) 3.290 10.678 ( 0.567 3.566 0.000) 3.611 10.743 ( 7.048 0.010 0.000) 7.048 10.845 ( -3.444 -3.507 0.000) 4.915 10.899 ( -4.223 -0.283 0.000) 4.232 11.021 ( -3.259 -2.091 0.000) 3.872 11.091 ( -0.522 5.661 0.000) 5.685 11.096 ( 5.846 0.862 0.000) 5.909 11.251 ( 3.568 -1.930 0.000) 4.056 11.392 ( -5.389 8.319 0.000) 9.912 11.437 ( -0.412 -2.956 0.000) 2.985 11.681 ( 5.724 -0.895 0.000) 5.794 12.945 ( -6.664 -0.475 0.000) 6.681 13.107 ( 2.315 -3.898 0.000) 4.533 13.132 ( 0.762 2.530 0.000) 2.642 14.459 ( 7.297 4.763 0.000) 8.714 14.859 ( -1.625 2.379 0.000) 2.881 14.952 ( 3.135 -0.097 0.000) 3.137 14.973 ( 2.584 2.124 0.000) 3.345 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 28.405 11.446 0.000) 30.625 2.161 ( 25.753 21.929 0.000) 33.825 3.296 ( 3.953 9.058 0.000) 9.883 3.506 ( -16.793 7.623 0.000) 18.442 3.753 ( 19.155 5.969 0.000) 20.063 4.323 ( 6.471 -2.455 0.000) 6.921 4.335 ( 7.612 -5.681 0.000) 9.498 4.377 ( 9.413 -4.940 0.000) 10.631 4.567 ( 10.146 7.755 0.000) 12.770 4.926 ( -7.140 -2.982 0.000) 7.738 4.967 ( -8.659 1.325 0.000) 8.759 5.014 ( -4.526 1.541 0.000) 4.781 7.772 ( -2.324 -4.116 0.000) 4.726 8.054 ( -10.920 -5.297 0.000) 12.137 8.215 ( -5.249 -6.736 0.000) 8.540 8.364 ( -10.640 -8.332 0.000) 13.514 10.516 ( 0.161 -1.691 0.000) 1.699 10.574 ( -1.776 -2.903 0.000) 3.403 10.677 ( -0.098 3.325 0.000) 3.326 10.758 ( -4.841 -5.146 0.000) 7.065 10.824 ( -3.001 1.998 0.000) 3.605 10.842 ( -1.211 -6.650 0.000) 6.759 10.994 ( 4.613 3.715 0.000) 5.923 11.104 ( 1.422 6.052 0.000) 6.217 11.180 ( 1.911 2.709 0.000) 3.315 11.292 ( 0.008 -3.355 0.000) 3.355 11.348 ( 1.190 6.909 0.000) 7.011 11.438 ( 0.567 1.656 0.000) 1.750 11.846 ( 11.321 0.685 0.000) 11.342 12.751 ( -13.152 -0.171 0.000) 13.153 13.140 ( 0.996 -4.472 0.000) 4.582 13.141 ( 0.313 0.248 0.000) 0.399 14.603 ( 7.031 4.566 0.000) 8.383 14.831 ( -1.416 3.101 0.000) 3.409 15.011 ( 2.683 1.010 0.000) 2.866 15.022 ( 2.225 2.297 0.000) 3.198 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 25.585 8.892 0.000) 27.086 2.652 ( 23.696 14.585 0.000) 27.825 3.029 ( -20.239 9.001 0.000) 22.150 3.127 ( -21.399 11.232 0.000) 24.168 4.297 ( 25.534 4.044 0.000) 25.852 4.417 ( 2.868 -5.275 0.000) 6.005 4.438 ( 3.294 -5.418 0.000) 6.340 4.573 ( 9.778 -3.548 0.000) 10.402 4.727 ( -12.926 2.023 0.000) 13.083 4.763 ( 6.232 7.332 0.000) 9.623 4.768 ( -8.951 -3.172 0.000) 9.496 4.909 ( -6.375 4.290 0.000) 7.684 7.767 ( 2.207 -4.609 0.000) 5.110 7.865 ( -7.735 -4.917 0.000) 9.165 8.153 ( -0.648 -7.398 0.000) 7.426 8.201 ( -5.614 -8.121 0.000) 9.872 10.526 ( 0.804 -2.458 0.000) 2.586 10.545 ( -1.193 -2.827 0.000) 3.068 10.674 ( -0.220 -0.112 0.000) 0.247 10.686 ( -2.091 -3.923 0.000) 4.446 10.781 ( -1.386 1.868 0.000) 2.326 10.783 ( -2.016 -1.866 0.000) 2.747 11.130 ( 6.244 2.710 0.000) 6.807 11.137 ( 1.783 5.859 0.000) 6.125 11.180 ( -0.536 3.166 0.000) 3.211 11.250 ( -4.021 -2.297 0.000) 4.631 11.404 ( 3.159 4.123 0.000) 5.194 11.443 ( -0.657 3.469 0.000) 3.530 12.117 ( 16.100 1.139 0.000) 16.140 12.449 ( -17.059 0.630 0.000) 17.071 13.146 ( 0.218 -2.133 0.000) 2.144 13.149 ( 0.018 -3.838 0.000) 3.838 14.722 ( 4.950 4.205 0.000) 6.496 14.794 ( -2.586 3.714 0.000) 4.525 15.050 ( 1.123 1.827 0.000) 2.145 15.053 ( 0.786 2.246 0.000) 2.379 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 15.287 29.175 0.000) 32.938 1.664 ( 30.660 24.676 0.000) 39.357 2.623 ( 15.928 48.767 0.000) 51.302 3.751 ( 4.102 -8.727 0.000) 9.643 3.829 ( 6.582 -10.091 0.000) 12.048 4.122 ( -5.351 9.018 0.000) 10.486 4.187 ( -1.218 5.541 0.000) 5.673 4.273 ( -3.223 7.020 0.000) 7.724 4.369 ( 7.109 8.151 0.000) 10.816 5.040 ( -3.050 -5.583 0.000) 6.362 5.086 ( -0.551 -4.011 0.000) 4.049 5.096 ( -0.016 -2.816 0.000) 2.816 7.840 ( -3.467 -4.022 0.000) 5.310 8.281 ( -4.516 -10.533 0.000) 11.461 8.316 ( -7.780 -6.629 0.000) 10.222 8.595 ( -7.597 -11.261 0.000) 13.584 10.529 ( -0.275 0.097 0.000) 0.292 10.618 ( -2.582 -1.572 0.000) 3.023 10.647 ( 1.769 -0.434 0.000) 1.821 10.762 ( 2.082 7.542 0.000) 7.824 10.823 ( -2.736 -4.037 0.000) 4.877 10.948 ( -2.148 -4.087 0.000) 4.617 11.016 ( 3.569 1.889 0.000) 4.038 11.084 ( -2.120 1.778 0.000) 2.767 11.117 ( 4.290 0.435 0.000) 4.312 11.225 ( -1.490 -0.117 0.000) 1.495 11.323 ( 2.452 -1.876 0.000) 3.087 11.494 ( 1.880 -3.312 0.000) 3.808 11.675 ( -1.066 6.480 0.000) 6.567 12.965 ( 0.882 -7.497 0.000) 7.549 13.054 ( -3.656 1.941 0.000) 4.139 13.168 ( 1.150 2.345 0.000) 2.612 14.459 ( 4.773 7.314 0.000) 8.733 14.870 ( 3.267 -1.497 0.000) 3.594 14.938 ( -0.839 2.845 0.000) 2.966 14.976 ( 1.933 2.666 0.000) 3.293 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 22.914 23.463 0.000) 32.796 2.226 ( 24.471 25.074 0.000) 35.036 3.109 ( 31.725 31.270 0.000) 44.545 3.822 ( 0.467 -1.436 0.000) 1.510 3.941 ( -4.843 4.545 0.000) 6.642 4.027 ( 5.215 -4.071 0.000) 6.616 4.147 ( -1.211 -0.994 0.000) 1.567 4.247 ( 1.535 3.440 0.000) 3.767 4.540 ( 9.810 9.507 0.000) 13.661 4.957 ( -5.426 -6.052 0.000) 8.128 5.069 ( -1.096 -2.111 0.000) 2.378 5.081 ( -1.944 -0.487 0.000) 2.004 7.754 ( -4.872 -4.843 0.000) 6.870 8.130 ( -10.574 -7.510 0.000) 12.970 8.165 ( -6.854 -10.748 0.000) 12.748 8.393 ( -12.246 -11.621 0.000) 16.882 10.508 ( -1.455 -0.394 0.000) 1.507 10.560 ( -3.002 -2.702 0.000) 4.039 10.701 ( 2.112 -3.650 0.000) 4.217 10.746 ( -4.888 -5.425 0.000) 7.303 10.788 ( 0.911 7.479 0.000) 7.534 10.906 ( -2.059 -0.376 0.000) 2.093 11.040 ( -0.590 3.200 0.000) 3.254 11.123 ( 5.861 1.723 0.000) 6.109 11.176 ( 1.082 1.114 0.000) 1.553 11.238 ( 2.695 1.697 0.000) 3.185 11.375 ( 3.168 -1.998 0.000) 3.746 11.498 ( -1.535 0.992 0.000) 1.828 11.713 ( 5.750 5.923 0.000) 8.255 12.953 ( -7.174 1.342 0.000) 7.298 12.987 ( 1.245 -8.590 0.000) 8.680 13.171 ( -0.969 1.114 0.000) 1.477 14.580 ( 7.149 7.192 0.000) 10.140 14.923 ( -0.634 3.895 0.000) 3.946 14.950 ( 4.587 -0.153 0.000) 4.590 15.025 ( 2.829 2.871 0.000) 4.030 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 24.805 18.920 0.000) 31.197 2.646 ( 19.753 25.088 0.000) 31.931 3.544 ( -3.309 15.451 0.000) 15.801 3.692 ( -12.306 10.156 0.000) 15.955 3.933 ( 20.755 12.236 0.000) 24.093 4.194 ( 7.903 -7.933 0.000) 11.197 4.231 ( 7.936 -8.711 0.000) 11.784 4.301 ( 3.928 -0.701 0.000) 3.990 4.732 ( 9.217 8.584 0.000) 12.595 4.829 ( -7.630 -6.765 0.000) 10.197 5.005 ( -6.117 2.498 0.000) 6.607 5.045 ( -1.444 0.928 0.000) 1.716 7.670 ( -3.135 -5.838 0.000) 6.626 7.920 ( -10.517 -7.740 0.000) 13.059 8.035 ( -5.825 -11.159 0.000) 12.588 8.156 ( -11.014 -12.179 0.000) 16.421 10.483 ( -1.018 -1.479 0.000) 1.795 10.510 ( -2.065 -3.353 0.000) 3.938 10.651 ( -4.331 -5.432 0.000) 6.947 10.684 ( -3.234 -4.913 0.000) 5.882 10.807 ( 0.772 5.519 0.000) 5.572 10.870 ( -1.652 2.329 0.000) 2.855 11.078 ( 4.240 4.412 0.000) 6.119 11.191 ( 0.764 0.871 0.000) 1.159 11.229 ( 4.185 2.481 0.000) 4.865 11.278 ( 1.014 3.402 0.000) 3.549 11.445 ( 3.494 -0.649 0.000) 3.554 11.469 ( -0.651 4.009 0.000) 4.062 11.889 ( 11.842 4.540 0.000) 12.683 12.762 ( -12.481 1.479 0.000) 12.568 13.012 ( 1.331 -8.611 0.000) 8.714 13.135 ( -2.464 -1.149 0.000) 2.719 14.720 ( 6.708 6.949 0.000) 9.658 14.913 ( -0.534 5.027 0.000) 5.055 15.036 ( 3.915 1.310 0.000) 4.128 15.078 ( 2.325 3.041 0.000) 3.828 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 22.870 15.626 0.000) 27.698 3.000 ( 13.801 19.337 0.000) 23.757 3.274 ( -15.040 15.434 0.000) 21.550 3.405 ( -16.107 15.874 0.000) 22.615 4.303 ( 3.123 -6.773 0.000) 7.458 4.319 ( 1.263 -5.053 0.000) 5.208 4.430 ( 22.935 8.104 0.000) 24.324 4.455 ( 10.395 -7.882 0.000) 13.046 4.662 ( -9.220 -7.345 0.000) 11.788 4.788 ( -11.282 4.331 0.000) 12.085 4.918 ( 4.294 7.731 0.000) 8.844 5.003 ( -3.134 4.471 0.000) 5.461 7.651 ( 1.633 -6.722 0.000) 6.917 7.740 ( -7.332 -7.343 0.000) 10.377 7.959 ( -1.428 -11.763 0.000) 11.850 7.994 ( -5.119 -12.279 0.000) 13.303 10.472 ( -0.022 -2.637 0.000) 2.637 10.481 ( -0.913 -3.356 0.000) 3.478 10.596 ( -0.977 -4.824 0.000) 4.922 10.616 ( -2.841 -4.674 0.000) 5.470 10.821 ( 0.822 4.917 0.000) 4.986 10.841 ( -1.257 3.989 0.000) 4.183 11.164 ( 3.570 1.384 0.000) 3.829 11.200 ( -0.249 -0.376 0.000) 0.451 11.274 ( 0.755 5.228 0.000) 5.283 11.282 ( -0.346 5.878 0.000) 5.888 11.481 ( 1.342 2.974 0.000) 3.263 11.491 ( 0.889 1.164 0.000) 1.464 12.161 ( 15.642 3.722 0.000) 16.079 12.477 ( -16.053 2.535 0.000) 16.252 13.042 ( 1.806 -7.034 0.000) 7.262 13.084 ( -2.522 -4.212 0.000) 4.909 14.830 ( 4.451 6.535 0.000) 7.907 14.892 ( -1.908 5.910 0.000) 6.210 15.094 ( 1.890 2.399 0.000) 3.054 15.107 ( 0.518 2.954 0.000) 2.999 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 11.204 29.222 0.000) 31.296 2.155 ( 23.340 25.303 0.000) 34.424 3.311 ( 10.470 6.631 0.000) 12.394 3.486 ( 5.815 -17.673 0.000) 18.605 3.759 ( 6.329 17.034 0.000) 18.171 4.321 ( -3.690 7.134 0.000) 8.032 4.322 ( -4.976 11.101 0.000) 12.165 4.393 ( -4.713 4.995 0.000) 6.868 4.563 ( 7.900 10.878 0.000) 13.445 4.907 ( -3.455 -8.097 0.000) 8.803 4.969 ( 0.816 -8.226 0.000) 8.267 5.028 ( 2.148 -4.303 0.000) 4.809 7.773 ( -4.070 -2.297 0.000) 4.673 8.061 ( -4.645 -11.275 0.000) 12.195 8.197 ( -8.191 -4.961 0.000) 9.576 8.372 ( -7.813 -10.721 0.000) 13.266 10.534 ( -0.562 0.513 0.000) 0.761 10.595 ( -3.880 -0.642 0.000) 3.932 10.617 ( 0.967 -1.957 0.000) 2.183 10.740 ( -4.329 -4.538 0.000) 6.271 10.861 ( 1.859 -3.475 0.000) 3.941 10.942 ( 0.849 9.650 0.000) 9.687 11.019 ( 4.738 -7.671 0.000) 9.016 11.057 ( 3.510 2.263 0.000) 4.176 11.114 ( -1.113 1.150 0.000) 1.601 11.277 ( 0.834 4.943 0.000) 5.013 11.363 ( 0.815 2.882 0.000) 2.995 11.416 ( 1.852 -4.697 0.000) 5.049 11.849 ( 1.080 11.470 0.000) 11.520 12.758 ( 0.299 -13.630 0.000) 13.634 13.097 ( -3.616 2.256 0.000) 4.262 13.193 ( 0.034 0.147 0.000) 0.150 14.604 ( 4.670 7.127 0.000) 8.521 14.842 ( 4.078 -1.487 0.000) 4.341 14.995 ( 0.050 2.746 0.000) 2.747 15.024 ( 1.984 2.019 0.000) 2.831 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 18.362 25.630 0.000) 31.529 2.660 ( 25.298 20.434 0.000) 32.519 3.598 ( 17.908 3.394 0.000) 18.227 3.640 ( 9.351 -15.352 0.000) 17.976 3.925 ( 9.226 14.604 0.000) 17.274 4.192 ( -6.917 12.598 0.000) 14.372 4.224 ( -7.108 6.404 0.000) 9.568 4.314 ( -2.019 3.116 0.000) 3.713 4.732 ( 8.867 9.645 0.000) 13.102 4.813 ( -6.166 -8.628 0.000) 10.605 4.991 ( 1.554 -6.244 0.000) 6.434 5.064 ( 1.088 -1.435 0.000) 1.801 7.671 ( -5.832 -3.038 0.000) 6.576 7.941 ( -7.077 -11.386 0.000) 13.406 7.997 ( -11.388 -5.519 0.000) 12.655 8.166 ( -12.528 -10.866 0.000) 16.584 10.507 ( -2.040 0.352 0.000) 2.070 10.516 ( -3.830 -1.545 0.000) 4.130 10.627 ( -0.590 -3.609 0.000) 3.657 10.643 ( -5.195 -5.076 0.000) 7.263 10.895 ( 1.494 -0.065 0.000) 1.496 10.951 ( 0.019 8.558 0.000) 8.558 11.109 ( 1.174 3.197 0.000) 3.406 11.109 ( 3.820 -5.892 0.000) 7.022 11.159 ( 6.196 2.010 0.000) 6.514 11.312 ( 2.805 4.443 0.000) 5.254 11.387 ( 1.718 2.113 0.000) 2.724 11.453 ( 1.785 -4.393 0.000) 4.742 11.899 ( 4.506 12.143 0.000) 12.952 12.771 ( 1.194 -13.343 0.000) 13.396 12.995 ( -7.083 2.797 0.000) 7.615 13.169 ( -2.662 -1.337 0.000) 2.979 14.723 ( 6.979 6.991 0.000) 9.879 14.943 ( 5.872 -0.682 0.000) 5.911 15.001 ( 0.621 3.909 0.000) 3.958 15.074 ( 2.913 1.909 0.000) 3.483 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 21.094 21.886 0.000) 30.397 3.087 ( 18.358 19.848 0.000) 27.036 3.795 ( 3.226 -4.505 0.000) 5.540 3.843 ( -6.599 11.571 0.000) 13.320 3.984 ( 8.583 -5.914 0.000) 10.423 4.104 ( -1.879 0.009 0.000) 1.879 4.284 ( 16.139 17.700 0.000) 23.954 4.295 ( -0.514 -0.401 0.000) 0.652 4.669 ( -8.435 -9.383 0.000) 12.618 4.889 ( 6.449 7.323 0.000) 9.758 5.029 ( 2.148 -2.968 0.000) 3.664 5.055 ( -2.068 2.180 0.000) 3.004 7.568 ( -4.185 -4.042 0.000) 5.818 7.778 ( -10.557 -6.154 0.000) 12.220 7.807 ( -6.139 -11.475 0.000) 13.014 7.922 ( -11.384 -10.977 0.000) 15.814 10.455 ( -2.346 -1.984 0.000) 3.072 10.464 ( -2.088 -0.297 0.000) 2.109 10.552 ( -3.758 -4.626 0.000) 5.960 10.587 ( -3.130 -4.470 0.000) 5.456 10.918 ( 0.872 2.841 0.000) 2.972 10.946 ( -0.384 7.770 0.000) 7.779 11.150 ( 2.384 2.519 0.000) 3.469 11.161 ( 1.730 -3.218 0.000) 3.653 11.280 ( 5.695 2.751 0.000) 6.325 11.367 ( 2.155 4.193 0.000) 4.714 11.436 ( 3.236 0.236 0.000) 3.244 11.483 ( 1.267 -2.182 0.000) 2.524 12.039 ( 9.854 10.500 0.000) 14.400 12.808 ( 2.672 -12.096 0.000) 12.388 12.813 ( -11.501 3.749 0.000) 12.096 13.091 ( -5.110 -3.416 0.000) 6.147 14.858 ( 6.428 6.799 0.000) 9.357 15.015 ( 0.520 5.087 0.000) 5.113 15.054 ( 5.094 0.324 0.000) 5.104 15.128 ( 2.331 1.825 0.000) 2.961 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 19.996 18.631 0.000) 27.331 3.366 ( 6.353 17.676 0.000) 18.783 3.594 ( -9.969 16.291 0.000) 19.099 3.697 ( -10.014 12.732 0.000) 16.198 4.156 ( 5.924 -8.022 0.000) 9.972 4.189 ( 4.648 -9.029 0.000) 10.156 4.303 ( 3.649 -6.603 0.000) 7.545 4.466 ( -8.971 -10.236 0.000) 13.611 4.648 ( 15.422 11.134 0.000) 19.021 4.894 ( -7.895 6.204 0.000) 10.041 5.042 ( 1.963 4.435 0.000) 4.850 5.060 ( 0.560 0.907 0.000) 1.066 7.529 ( 0.728 -5.113 0.000) 5.165 7.604 ( -6.768 -5.961 0.000) 9.019 7.725 ( -1.719 -11.468 0.000) 11.596 7.756 ( -5.137 -11.264 0.000) 12.380 10.427 ( -0.517 -1.936 0.000) 2.003 10.433 ( -1.032 -1.254 0.000) 1.625 10.507 ( -0.638 -4.110 0.000) 4.159 10.527 ( -2.451 -4.168 0.000) 4.835 10.931 ( 0.465 5.064 0.000) 5.085 10.939 ( -0.391 6.656 0.000) 6.667 11.183 ( 0.824 0.230 0.000) 0.856 11.184 ( 0.606 -1.505 0.000) 1.623 11.364 ( 2.741 3.914 0.000) 4.778 11.389 ( 0.067 4.485 0.000) 4.485 11.492 ( 1.872 -0.671 0.000) 1.989 11.503 ( 0.569 -0.717 0.000) 0.916 12.274 ( 13.812 7.884 0.000) 15.904 12.556 ( -14.380 5.520 0.000) 15.403 12.878 ( 4.538 -9.574 0.000) 10.595 12.981 ( -5.754 -6.331 0.000) 8.556 14.961 ( 3.984 6.479 0.000) 7.606 15.011 ( -1.182 5.940 0.000) 6.057 15.131 ( 2.653 1.155 0.000) 2.894 15.155 ( 0.217 1.637 0.000) 1.651 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 8.806 27.114 0.000) 28.509 2.639 ( 17.163 23.869 0.000) 29.399 3.071 ( 12.743 -19.852 0.000) 23.590 3.082 ( 7.138 -23.317 0.000) 24.385 4.290 ( 3.173 26.032 0.000) 26.224 4.432 ( -4.664 3.679 0.000) 5.940 4.456 ( -4.923 1.166 0.000) 5.059 4.536 ( -3.944 9.620 0.000) 10.397 4.708 ( -1.092 -12.991 0.000) 13.037 4.766 ( 6.511 9.463 0.000) 11.487 4.769 ( -0.538 -11.033 0.000) 11.047 4.923 ( 4.531 -6.573 0.000) 7.984 7.769 ( -4.499 2.244 0.000) 5.028 7.868 ( -4.675 -7.860 0.000) 9.146 8.143 ( -8.231 -0.081 0.000) 8.231 8.203 ( -8.047 -6.151 0.000) 10.129 10.550 ( -0.481 1.177 0.000) 1.272 10.579 ( 0.083 -1.756 0.000) 1.758 10.600 ( -4.712 1.370 0.000) 4.907 10.653 ( -4.894 -3.912 0.000) 6.265 10.836 ( 4.316 0.916 0.000) 4.412 10.893 ( 5.221 -4.835 0.000) 7.116 11.076 ( 0.804 2.693 0.000) 2.811 11.098 ( 1.751 0.486 0.000) 1.817 11.168 ( 1.226 6.678 0.000) 6.789 11.307 ( 1.425 -6.504 0.000) 6.658 11.363 ( 0.710 3.332 0.000) 3.407 11.395 ( 0.618 0.080 0.000) 0.623 12.121 ( 1.447 15.982 0.000) 16.047 12.451 ( 0.780 -17.093 0.000) 17.111 13.140 ( -2.684 2.172 0.000) 3.453 13.178 ( -1.338 -1.519 0.000) 2.024 14.726 ( 4.571 5.143 0.000) 6.881 14.802 ( 4.444 -2.787 0.000) 5.246 15.038 ( 0.964 1.479 0.000) 1.765 15.049 ( 1.661 0.381 0.000) 1.704 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 14.994 24.577 0.000) 28.790 3.042 ( 21.956 18.762 0.000) 28.881 3.276 ( 12.272 -21.290 0.000) 24.574 3.386 ( 17.986 -16.111 0.000) 24.146 4.328 ( -6.396 3.522 0.000) 7.301 4.336 ( -2.681 17.288 0.000) 17.495 4.354 ( -4.616 0.630 0.000) 4.659 4.468 ( 0.686 13.801 0.000) 13.818 4.632 ( -5.404 -7.801 0.000) 9.490 4.809 ( 4.097 -12.644 0.000) 13.292 4.902 ( 6.787 7.454 0.000) 10.081 5.014 ( 4.191 -3.999 0.000) 5.793 7.655 ( -6.601 1.788 0.000) 6.839 7.749 ( -7.023 -7.726 0.000) 10.441 7.936 ( -12.072 -0.293 0.000) 12.075 7.994 ( -12.448 -6.176 0.000) 13.896 10.509 ( -4.323 0.975 0.000) 4.432 10.525 ( -2.164 1.487 0.000) 2.625 10.555 ( -4.810 -3.619 0.000) 6.019 10.565 ( -1.767 -2.649 0.000) 3.184 10.919 ( 3.962 2.594 0.000) 4.735 10.996 ( 4.952 -5.171 0.000) 7.159 11.091 ( 0.431 4.896 0.000) 4.915 11.138 ( 1.871 -0.386 0.000) 1.910 11.226 ( 4.959 5.320 0.000) 7.273 11.347 ( 2.760 -6.245 0.000) 6.828 11.387 ( 1.787 2.884 0.000) 3.392 11.414 ( 1.328 0.145 0.000) 1.336 12.170 ( 3.803 15.289 0.000) 15.755 12.480 ( 2.377 -15.963 0.000) 16.139 13.057 ( -6.008 3.484 0.000) 6.945 13.124 ( -4.389 -3.080 0.000) 5.362 14.842 ( 6.822 5.008 0.000) 8.463 14.915 ( 6.548 -2.472 0.000) 6.999 15.066 ( 1.787 2.452 0.000) 3.034 15.092 ( 2.590 -0.188 0.000) 2.597 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 17.712 21.421 0.000) 27.795 3.433 ( 17.108 15.916 0.000) 23.367 3.540 ( 14.109 -17.973 0.000) 22.849 3.716 ( 14.376 -13.088 0.000) 19.441 4.173 ( -11.061 14.096 0.000) 17.918 4.193 ( -7.023 5.458 0.000) 8.894 4.271 ( -4.238 -2.388 0.000) 4.864 4.427 ( -8.669 -10.914 0.000) 13.938 4.664 ( 9.770 15.016 0.000) 17.915 4.912 ( 6.059 -9.367 0.000) 11.156 5.011 ( 3.777 4.935 0.000) 6.215 5.071 ( 1.414 -1.020 0.000) 1.743 7.534 ( -5.194 1.029 0.000) 5.295 7.616 ( -5.913 -7.366 0.000) 9.446 7.704 ( -10.972 -0.911 0.000) 11.009 7.753 ( -11.364 -5.857 0.000) 12.785 10.440 ( -2.621 0.546 0.000) 2.677 10.474 ( -2.779 1.274 0.000) 3.057 10.476 ( -3.119 -3.011 0.000) 4.335 10.514 ( -3.086 -2.911 0.000) 4.242 10.987 ( 2.951 4.198 0.000) 5.132 11.078 ( 3.391 -4.887 0.000) 5.948 11.087 ( -0.739 6.056 0.000) 6.101 11.163 ( 0.501 -1.489 0.000) 1.571 11.338 ( 5.705 3.340 0.000) 6.611 11.413 ( 3.667 -4.196 0.000) 5.572 11.428 ( 2.056 2.023 0.000) 2.885 11.446 ( 1.796 0.130 0.000) 1.800 12.278 ( 7.427 13.515 0.000) 15.422 12.550 ( 4.937 -13.970 0.000) 14.817 12.902 ( -9.759 5.199 0.000) 11.058 13.006 ( -7.529 -5.082 0.000) 9.084 14.973 ( 6.189 4.785 0.000) 7.823 15.039 ( 5.821 -1.992 0.000) 6.152 15.100 ( 1.451 3.378 0.000) 3.676 15.140 ( 2.071 -0.691 0.000) 2.183 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.493 ( 16.717 17.907 0.000) 24.498 3.678 ( 5.248 13.886 0.000) 14.844 3.782 ( 8.240 -8.381 0.000) 11.754 3.844 ( -4.456 3.396 0.000) 5.602 4.032 ( 2.119 0.891 0.000) 2.298 4.076 ( -3.450 2.494 0.000) 4.257 4.186 ( -4.026 -6.108 0.000) 7.315 4.232 ( -9.542 -12.913 0.000) 16.056 4.871 ( 9.875 10.379 0.000) 14.327 5.013 ( -4.030 5.349 0.000) 6.697 5.024 ( 4.726 -4.885 0.000) 6.797 5.078 ( -0.737 -0.886 0.000) 1.152 7.475 ( -0.332 0.025 0.000) 0.333 7.532 ( -6.168 -0.872 0.000) 6.230 7.541 ( -1.268 -6.727 0.000) 6.845 7.582 ( -5.593 -6.004 0.000) 8.206 10.411 ( -0.286 0.365 0.000) 0.464 10.427 ( -1.772 0.699 0.000) 1.905 10.441 ( -0.377 -2.564 0.000) 2.591 10.460 ( -2.168 -2.625 0.000) 3.405 11.034 ( 1.973 5.358 0.000) 5.710 11.066 ( -1.349 6.020 0.000) 6.170 11.130 ( 1.992 -4.077 0.000) 4.538 11.158 ( -0.918 -3.046 0.000) 3.182 11.426 ( 2.961 2.528 0.000) 3.893 11.452 ( 0.170 2.056 0.000) 2.063 11.470 ( 1.771 -2.116 0.000) 2.760 11.477 ( 0.973 -0.813 0.000) 1.268 12.459 ( 10.911 10.656 0.000) 15.251 12.675 ( 7.723 -11.043 0.000) 13.475 12.687 ( -11.874 7.644 0.000) 14.122 12.841 ( -8.916 -7.811 0.000) 11.854 15.071 ( 3.604 4.471 0.000) 5.743 15.111 ( -0.575 4.032 0.000) 4.073 15.130 ( 3.206 -1.502 0.000) 3.540 15.162 ( -0.123 -1.089 0.000) 1.096 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 21.895 21.895 21.895) 37.923 1.334 ( 21.895 21.895 21.895) 37.923 1.974 ( 31.656 31.656 31.656) 54.829 3.833 ( 1.126 1.126 1.126) 1.950 4.017 ( 0.916 0.916 0.916) 1.587 4.017 ( 0.916 0.916 0.916) 1.587 4.091 ( 3.220 3.220 3.220) 5.577 4.228 ( 0.849 0.849 0.849) 1.470 4.228 ( 0.849 0.849 0.849) 1.470 5.102 ( -2.346 -2.346 -2.346) 4.064 5.125 ( -1.254 -1.254 -1.254) 2.172 5.125 ( -1.254 -1.254 -1.254) 2.172 7.880 ( -3.083 -3.083 -3.083) 5.340 8.380 ( -5.777 -5.777 -5.777) 10.006 8.380 ( -5.777 -5.777 -5.777) 10.006 8.708 ( -7.348 -7.348 -7.348) 12.726 10.554 ( -0.012 -0.012 -0.012) 0.021 10.554 ( -0.012 -0.012 -0.012) 0.021 10.693 ( 0.878 0.878 0.878) 1.521 10.693 ( 0.878 0.878 0.878) 1.521 10.911 ( -1.153 -1.153 -1.153) 1.997 10.911 ( -1.153 -1.153 -1.153) 1.997 11.006 ( 0.997 0.997 0.997) 1.726 11.060 ( 0.965 0.965 0.965) 1.672 11.163 ( 0.851 0.851 0.851) 1.475 11.163 ( 0.851 0.851 0.851) 1.475 11.478 ( -1.332 -1.332 -1.332) 2.308 11.478 ( -1.332 -1.332 -1.332) 2.308 11.596 ( 0.558 0.558 0.558) 0.966 13.039 ( -0.626 -0.626 -0.626) 1.084 13.039 ( -0.626 -0.626 -0.626) 1.084 13.124 ( 1.384 1.384 1.384) 2.397 14.385 ( 4.788 4.788 4.788) 8.294 14.906 ( 0.753 0.753 0.753) 1.304 14.923 ( 1.181 1.181 1.181) 2.045 14.923 ( 1.181 1.181 1.181) 2.045 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 23.119 18.384 18.772) 34.997 1.829 ( 23.927 19.663 19.779) 36.747 2.776 ( 44.079 15.993 15.737) 49.461 3.787 ( -7.639 3.468 3.190) 8.976 3.885 ( -9.120 5.283 6.470) 12.367 4.141 ( 7.273 -0.958 -3.128) 7.975 4.157 ( 3.792 -0.361 -0.911) 3.917 4.304 ( 9.314 -4.046 5.536) 11.565 4.326 ( 6.545 3.467 -4.268) 8.549 5.033 ( -4.652 -1.257 -1.703) 5.111 5.084 ( -3.251 -0.329 -0.105) 3.269 5.088 ( -2.487 -0.370 -0.195) 2.522 7.803 ( -4.360 -3.579 -3.570) 6.675 8.215 ( -10.153 -6.092 -4.965) 12.839 8.256 ( -6.964 -6.029 -7.515) 11.888 8.515 ( -11.620 -7.744 -7.460) 15.831 10.523 ( -1.055 -0.950 -0.149) 1.427 10.566 ( -1.008 -2.626 -2.971) 4.091 10.690 ( -1.245 1.936 0.148) 2.306 10.740 ( 2.341 -2.051 -1.021) 3.276 10.867 ( 0.458 2.353 1.272) 2.713 10.888 ( -2.879 -2.254 0.418) 3.680 11.017 ( -0.870 -2.172 -0.999) 2.544 11.099 ( 2.166 4.259 2.587) 5.434 11.150 ( 1.624 2.551 3.865) 4.908 11.240 ( 3.616 0.120 -0.646) 3.676 11.386 ( -3.798 5.492 -0.035) 6.678 11.469 ( -1.342 -2.230 2.076) 3.329 11.675 ( 6.908 0.450 0.174) 6.925 12.953 ( -7.084 -0.744 0.645) 7.152 13.061 ( 1.266 -0.726 -3.614) 3.898 13.151 ( 1.089 -1.082 0.683) 1.680 14.508 ( 7.233 4.700 4.709) 9.828 14.893 ( -1.090 2.285 3.169) 4.056 14.961 ( 2.907 1.819 0.096) 3.430 14.980 ( 3.188 0.709 1.499) 3.594 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 25.054 12.786 14.200) 31.509 2.299 ( 24.211 16.539 16.358) 33.575 3.397 ( 3.283 8.605 10.045) 13.629 3.559 ( -14.884 7.144 5.335) 17.351 3.818 ( 17.341 6.107 6.427) 19.476 4.278 ( 7.291 -3.151 -3.620) 8.729 4.282 ( 6.718 -3.187 -3.313) 8.140 4.442 ( 6.185 -1.526 -0.073) 6.371 4.523 ( 10.578 0.591 -0.481) 10.606 4.926 ( -6.210 0.834 -0.660) 6.301 4.984 ( -7.196 1.280 1.484) 7.458 5.031 ( -3.427 0.950 1.934) 4.048 7.729 ( -2.635 -4.237 -4.191) 6.516 8.003 ( -10.938 -5.600 -4.956) 13.250 8.130 ( -5.302 -6.585 -8.083) 11.697 8.288 ( -10.792 -8.174 -7.618) 15.534 10.511 ( -0.175 -2.283 -0.764) 2.414 10.538 ( -1.349 -3.227 -3.144) 4.703 10.654 ( -2.232 0.799 -1.819) 2.988 10.706 ( -4.040 -3.667 -4.771) 7.248 10.835 ( -1.718 -0.391 3.519) 3.935 10.938 ( -0.863 -2.460 5.673) 6.243 11.002 ( 5.131 3.829 0.630) 6.433 11.130 ( 1.403 5.671 2.668) 6.422 11.188 ( 0.870 3.535 1.209) 3.836 11.304 ( 2.853 -0.048 0.999) 3.023 11.356 ( -0.104 3.906 0.845) 3.997 11.450 ( -0.278 1.606 1.139) 1.988 11.857 ( 11.769 0.986 1.358) 11.888 12.753 ( -13.179 -0.247 0.266) 13.184 13.087 ( 1.348 -1.574 -3.783) 4.314 13.160 ( -0.279 -2.912 -0.055) 2.926 14.650 ( 6.958 4.472 4.575) 9.452 14.872 ( -1.138 3.000 3.983) 5.115 15.019 ( 2.795 2.216 0.505) 3.603 15.037 ( 2.470 1.390 1.816) 3.366 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 23.455 8.448 11.270) 27.359 2.761 ( 22.261 12.583 12.237) 28.349 3.135 ( -19.146 7.637 9.627) 22.750 3.210 ( -20.018 11.156 8.882) 24.578 4.322 ( 19.839 2.285 1.537) 20.029 4.386 ( 2.645 -4.424 -3.584) 6.278 4.399 ( 8.654 -2.013 -1.521) 9.014 4.565 ( 6.520 -1.760 -2.901) 7.350 4.654 ( -0.071 -3.290 -4.537) 5.605 4.747 ( -13.950 2.316 2.214) 14.313 4.875 ( 0.257 5.230 5.065) 7.285 4.951 ( -4.779 3.382 4.222) 7.218 7.719 ( 2.016 -4.791 -4.681) 6.995 7.815 ( -7.677 -5.164 -4.925) 10.482 8.069 ( -0.491 -7.279 -8.125) 10.919 8.121 ( -5.838 -7.958 -7.881) 12.630 10.514 ( 0.392 -3.309 -1.329) 3.588 10.522 ( -0.422 -3.539 -2.485) 4.345 10.617 ( -0.990 -0.894 -3.313) 3.572 10.633 ( -2.700 -2.553 -4.541) 5.868 10.830 ( 1.060 0.868 5.038) 5.221 10.873 ( -3.261 -0.191 5.741) 6.606 11.144 ( 5.766 3.547 1.297) 6.893 11.157 ( 1.221 5.662 2.141) 6.175 11.193 ( 0.942 3.043 1.635) 3.581 11.278 ( -4.410 -1.052 2.389) 5.125 11.404 ( 3.345 3.733 0.131) 5.014 11.446 ( -0.833 3.436 0.366) 3.554 12.130 ( 15.861 1.069 1.383) 15.957 12.455 ( -16.698 0.527 0.694) 16.720 13.115 ( 1.486 -2.739 -2.773) 4.171 13.143 ( -1.303 -3.356 -1.341) 3.842 14.768 ( 4.902 4.098 4.465) 7.795 14.839 ( -2.491 3.603 4.338) 6.165 15.062 ( 1.375 2.285 1.149) 2.904 15.069 ( 0.674 1.989 1.663) 2.679 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 19.526 19.710 20.640) 34.580 2.305 ( 23.401 23.758 7.929) 34.277 3.239 ( 29.709 29.525 13.348) 43.961 3.845 ( -0.288 -0.656 2.484) 2.585 3.975 ( -1.623 0.144 3.117) 3.517 4.077 ( 0.936 0.647 3.649) 3.822 4.180 ( 2.603 -4.229 2.966) 5.784 4.225 ( -1.411 4.709 -0.811) 4.983 4.459 ( 8.306 7.878 -7.472) 13.671 4.981 ( -3.272 -3.677 1.537) 5.156 5.075 ( -0.669 -1.220 0.703) 1.558 5.081 ( -1.173 -0.308 0.131) 1.220 7.713 ( -5.160 -5.144 -3.972) 8.298 8.071 ( -10.286 -8.065 -5.847) 14.319 8.093 ( -7.526 -10.113 -6.859) 14.351 8.316 ( -12.107 -11.842 -7.560) 18.546 10.496 ( -2.054 -1.407 -1.388) 2.850 10.518 ( -2.257 -2.446 -3.377) 4.742 10.677 ( -2.238 -4.079 -2.382) 5.227 10.693 ( -3.188 -2.458 -3.469) 5.314 10.878 ( 0.607 3.308 6.150) 7.010 10.918 ( 1.466 1.293 1.918) 2.739 11.019 ( 1.657 2.039 -1.738) 3.150 11.168 ( 4.136 2.547 3.970) 6.273 11.211 ( 1.273 2.635 3.273) 4.390 11.258 ( 3.013 2.423 1.629) 4.196 11.402 ( 1.906 -2.245 2.589) 3.921 11.483 ( -0.699 1.636 -1.382) 2.253 11.729 ( 5.957 6.092 1.816) 8.712 12.941 ( -5.201 -1.978 -0.858) 5.630 12.986 ( -1.171 -5.183 -0.725) 5.362 13.147 ( -1.122 0.056 -2.285) 2.547 14.627 ( 7.040 7.067 4.532) 10.956 14.952 ( 0.436 3.359 2.786) 4.386 14.976 ( 3.870 0.603 2.630) 4.718 15.029 ( 3.063 3.316 0.422) 4.534 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 21.824 16.738 15.382) 31.512 2.720 ( 19.726 22.965 7.444) 31.175 3.622 ( -6.843 13.233 7.304) 16.592 3.742 ( -8.369 10.666 5.383) 14.587 3.999 ( 19.864 12.056 6.486) 24.124 4.159 ( 6.758 -7.025 -1.399) 9.848 4.263 ( 2.975 -0.360 -3.021) 4.255 4.300 ( 7.704 -9.184 3.746) 12.559 4.595 ( 4.198 2.602 -9.241) 10.478 4.924 ( -1.970 0.004 4.761) 5.153 5.023 ( -4.770 2.795 2.002) 5.880 5.063 ( -0.687 1.510 2.019) 2.613 7.623 ( -3.480 -6.125 -4.597) 8.412 7.863 ( -10.490 -8.126 -5.655) 14.424 7.955 ( -6.026 -10.778 -7.665) 14.534 8.081 ( -11.020 -12.214 -7.438) 18.054 10.462 ( -1.260 -2.349 -1.998) 3.331 10.475 ( -1.889 -3.138 -3.170) 4.844 10.606 ( -3.785 -4.996 -3.360) 7.111 10.629 ( -3.633 -3.798 -4.507) 6.923 10.881 ( 0.051 4.558 5.787) 7.367 10.934 ( -0.468 1.850 5.420) 5.746 11.089 ( 5.284 4.321 1.134) 6.919 11.228 ( 0.734 1.700 3.565) 4.017 11.242 ( 2.878 4.185 1.913) 5.427 11.315 ( 2.229 2.561 2.998) 4.529 11.454 ( 2.237 1.235 0.422) 2.589 11.467 ( 0.371 2.863 0.373) 2.911 11.904 ( 11.606 4.399 1.568) 12.511 12.758 ( -12.361 0.901 -0.352) 12.398 12.996 ( 1.024 -7.753 -1.806) 8.026 13.112 ( -2.342 -2.099 -2.365) 3.935 14.764 ( 6.612 6.794 4.339) 10.426 14.951 ( -0.284 4.857 3.733) 6.132 15.058 ( 3.781 1.594 2.134) 4.625 15.087 ( 2.636 3.292 0.989) 4.332 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 20.476 14.125 10.694) 27.077 3.073 ( 14.045 17.749 7.426) 23.821 3.352 ( -13.855 13.789 7.369) 20.890 3.477 ( -15.798 14.965 7.252) 22.937 4.273 ( 3.876 -5.730 -2.348) 7.306 4.302 ( 0.757 -4.174 -2.233) 4.794 4.449 ( 7.743 -8.299 -0.868) 11.383 4.478 ( 21.384 8.185 4.655) 23.366 4.584 ( -4.240 -5.037 -6.227) 9.062 4.819 ( -12.051 4.852 2.814) 13.292 4.983 ( 2.704 5.955 5.306) 8.422 5.039 ( -2.097 4.568 3.570) 6.165 7.598 ( 1.380 -7.041 -5.183) 8.851 7.684 ( -7.221 -7.703 -5.535) 11.922 7.879 ( -1.308 -11.533 -7.822) 13.997 7.917 ( -5.316 -12.157 -7.590) 15.286 10.447 ( -0.265 -3.133 -2.476) 4.002 10.451 ( -0.639 -3.501 -2.828) 4.546 10.554 ( -1.196 -4.536 -3.446) 5.821 10.566 ( -2.295 -4.071 -4.099) 6.216 10.889 ( 0.816 4.713 5.794) 7.513 10.911 ( -1.377 3.772 6.081) 7.287 11.187 ( 3.932 1.830 2.517) 5.014 11.231 ( -0.728 0.540 3.068) 3.199 11.285 ( 2.038 6.339 1.849) 6.910 11.323 ( -1.377 4.938 3.142) 6.012 11.481 ( 1.772 3.373 -0.043) 3.810 11.498 ( 0.543 1.569 0.697) 1.801 12.170 ( 15.244 3.310 0.912) 15.626 12.478 ( -15.700 2.078 0.137) 15.838 13.022 ( 1.694 -6.747 -2.134) 7.276 13.063 ( -2.432 -4.671 -2.227) 5.718 14.873 ( 4.389 6.359 4.196) 8.792 14.933 ( -1.814 5.722 4.057) 7.245 15.113 ( 1.721 2.627 1.867) 3.654 15.122 ( 0.766 3.132 1.519) 3.564 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 16.583 22.312 14.842) 31.514 2.729 ( 23.182 20.209 7.037) 31.548 3.654 ( 13.349 -7.793 5.137) 16.288 3.717 ( 12.073 -5.689 7.874) 15.496 3.979 ( 8.023 15.829 5.610) 18.612 4.172 ( -4.858 7.971 -0.237) 9.337 4.238 ( -2.635 6.172 -1.934) 6.984 4.327 ( -6.737 5.660 2.503) 9.148 4.588 ( 2.653 3.756 -9.427) 10.489 4.915 ( 0.509 -2.189 5.129) 5.600 5.017 ( 2.059 -4.768 2.588) 5.803 5.074 ( 1.761 -0.640 1.286) 2.273 7.624 ( -6.108 -3.413 -4.637) 8.393 7.876 ( -7.517 -10.957 -6.338) 14.722 7.933 ( -11.314 -5.911 -6.376) 14.269 8.086 ( -12.304 -10.931 -7.819) 18.221 10.471 ( -3.306 -1.421 -3.130) 4.769 10.481 ( -2.281 -0.787 -3.175) 3.987 10.596 ( -4.413 -3.954 -2.542) 6.448 10.621 ( -3.516 -3.959 -3.086) 6.129 10.907 ( 3.259 0.518 2.655) 4.235 11.015 ( 0.797 5.824 4.257) 7.258 11.047 ( 5.298 1.181 -0.345) 5.439 11.205 ( 4.664 1.437 4.495) 6.635 11.227 ( 2.187 0.022 5.727) 6.130 11.334 ( 2.357 4.620 2.145) 5.613 11.384 ( 2.246 -0.543 0.878) 2.472 11.477 ( 1.511 -1.197 1.580) 2.492 11.910 ( 4.483 11.855 1.231) 12.734 12.764 ( 0.886 -12.837 -0.663) 12.885 12.984 ( -7.036 1.856 -1.282) 7.389 13.134 ( -2.682 -1.566 -3.461) 4.650 14.766 ( 6.843 6.802 4.246) 10.541 14.971 ( 5.717 -0.326 2.773) 6.362 15.033 ( 0.941 3.711 3.030) 4.882 15.087 ( 3.028 2.382 1.300) 4.066 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 19.081 19.571 11.586) 29.688 3.133 ( 17.928 19.005 4.631) 26.534 3.813 ( 0.223 -1.069 2.589) 2.810 3.921 ( -6.387 8.396 6.375) 12.326 3.991 ( 8.537 -7.014 1.392) 11.136 4.129 ( -1.330 -1.336 2.019) 2.763 4.271 ( -0.498 0.287 -2.344) 2.413 4.341 ( 16.391 17.543 5.698) 24.676 4.569 ( -4.289 -4.871 -7.892) 10.218 4.962 ( 3.298 3.511 5.082) 7.002 5.061 ( 1.662 -1.474 3.002) 3.735 5.084 ( -0.222 2.416 3.193) 4.010 7.514 ( -4.531 -4.421 -5.262) 8.231 7.713 ( -10.392 -6.627 -6.441) 13.907 7.735 ( -6.590 -10.966 -6.940) 14.555 7.846 ( -11.260 -11.021 -7.504) 17.451 10.417 ( -2.016 -2.016 -3.117) 4.224 10.434 ( -2.273 -1.041 -3.249) 4.099 10.513 ( -3.576 -4.207 -3.089) 6.327 10.550 ( -3.799 -3.936 -3.754) 6.634 10.956 ( 1.909 3.027 4.327) 5.615 11.024 ( -0.047 6.729 6.265) 9.194 11.143 ( 4.337 0.549 1.597) 4.654 11.246 ( 0.349 0.692 6.048) 6.098 11.308 ( 4.982 2.734 2.760) 6.318 11.387 ( 2.558 3.797 2.005) 4.998 11.446 ( 3.721 -0.554 1.230) 3.958 11.503 ( 1.021 -0.235 1.616) 1.926 12.045 ( 9.446 9.975 0.684) 13.755 12.775 ( -4.212 -4.603 -2.244) 6.631 12.823 ( -4.888 -4.182 -0.216) 6.437 13.058 ( -4.858 -3.578 -3.329) 6.891 14.899 ( 6.311 6.592 4.004) 9.965 15.049 ( 0.820 4.790 3.332) 5.892 15.081 ( 4.829 0.646 2.680) 5.560 15.144 ( 2.518 2.214 1.606) 3.718 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( 18.102 17.004 8.009) 26.095 3.414 ( 7.274 16.595 4.708) 18.720 3.637 ( -8.689 14.423 4.201) 17.354 3.751 ( -11.023 12.081 5.212) 17.164 4.140 ( 6.497 -7.615 -1.121) 10.073 4.197 ( 1.813 -7.712 0.308) 7.928 4.288 ( 4.142 -6.728 -1.464) 8.035 4.428 ( -7.867 -9.414 -3.531) 12.766 4.693 ( 15.863 11.858 4.640) 20.342 4.932 ( -7.869 6.512 3.750) 10.881 5.083 ( 2.260 3.131 3.892) 5.483 5.104 ( 0.500 2.013 4.255) 4.734 7.470 ( 0.462 -5.480 -5.872) 8.045 7.540 ( -6.650 -6.310 -6.248) 11.094 7.649 ( -1.776 -11.222 -7.401) 13.560 7.680 ( -5.168 -11.205 -7.422) 14.400 10.394 ( -0.364 -2.064 -2.988) 3.650 10.401 ( -1.043 -1.548 -3.123) 3.639 10.468 ( -0.773 -3.977 -3.355) 5.260 10.485 ( -2.394 -3.866 -3.738) 5.886 10.988 ( 1.445 5.126 5.563) 7.701 11.013 ( -1.044 6.269 6.526) 9.109 11.209 ( 2.419 -0.067 3.413) 4.184 11.240 ( -0.895 0.265 4.810) 4.899 11.388 ( 2.936 4.134 2.335) 5.582 11.417 ( 0.098 4.121 2.709) 4.933 11.505 ( 1.934 -0.405 1.342) 2.389 11.518 ( 0.418 0.260 1.395) 1.480 12.272 ( 13.358 7.288 -0.210) 15.218 12.545 ( -13.959 4.871 -1.049) 14.822 12.861 ( 3.993 -9.493 -1.815) 10.458 12.955 ( -5.346 -6.434 -2.716) 8.795 15.000 ( 3.901 6.250 3.818) 8.299 15.048 ( -1.086 5.696 3.653) 6.853 15.155 ( 2.483 1.406 2.324) 3.680 15.175 ( 0.409 1.939 1.978) 2.800 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 14.128 21.560 9.432) 27.448 3.100 ( 19.532 16.579 6.110) 26.338 3.352 ( 12.355 -16.966 7.216) 22.194 3.469 ( 15.909 -16.065 8.042) 23.997 4.280 ( -5.794 5.711 -2.957) 8.656 4.300 ( -3.827 2.631 -2.845) 5.446 4.410 ( -4.585 9.210 3.036) 10.727 4.496 ( 1.566 12.370 2.305) 12.680 4.575 ( -3.086 -0.994 -4.878) 5.857 4.820 ( 5.130 -11.372 2.267) 12.680 4.977 ( 5.361 3.138 5.750) 8.465 5.044 ( 4.512 -2.665 3.143) 6.111 7.601 ( -6.919 1.490 -5.291) 8.837 7.689 ( -7.397 -7.478 -5.786) 12.004 7.865 ( -11.978 -0.644 -7.063) 13.921 7.916 ( -12.270 -5.935 -7.635) 15.623 10.457 ( -3.545 0.286 -3.862) 5.250 10.473 ( -2.813 -0.665 -4.183) 5.084 10.539 ( -4.477 -1.155 -2.012) 5.043 10.557 ( -3.487 -2.424 -2.369) 4.863 10.932 ( 5.095 2.202 2.356) 6.030 10.989 ( 5.879 -3.288 0.979) 6.807 11.167 ( 0.847 5.651 5.833) 8.165 11.218 ( 2.889 -0.426 6.053) 6.720 11.250 ( 4.590 2.760 2.810) 6.048 11.333 ( 3.361 -4.463 -0.033) 5.587 11.416 ( 1.354 3.413 2.786) 4.609 11.460 ( 1.094 -1.086 3.316) 3.657 12.176 ( 3.509 15.034 0.679) 15.453 12.481 ( 2.075 -15.622 0.085) 15.759 13.031 ( -5.972 2.852 -2.682) 7.141 13.089 ( -4.337 -2.841 -3.479) 6.244 14.881 ( 6.674 4.762 3.847) 9.057 14.949 ( 6.404 -2.185 3.352) 7.551 15.093 ( 1.947 2.205 2.658) 3.965 15.113 ( 2.689 0.183 2.090) 3.411 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 16.438 19.178 7.515) 26.353 3.456 ( 16.211 11.651 2.875) 20.169 3.607 ( 13.066 -12.230 5.985) 18.871 3.765 ( 13.047 -13.076 4.696) 19.059 4.140 ( -8.379 9.452 -1.659) 12.740 4.205 ( -6.941 4.046 -0.588) 8.055 4.271 ( -6.019 0.899 0.207) 6.089 4.405 ( -8.665 -8.976 -2.430) 12.711 4.701 ( 11.184 15.607 4.134) 19.641 4.939 ( 6.786 -8.134 3.105) 11.039 5.066 ( 2.949 3.358 4.845) 6.591 5.109 ( 1.956 -0.459 3.824) 4.320 7.473 ( -5.536 0.703 -5.958) 8.163 7.550 ( -6.251 -7.093 -6.506) 11.476 7.634 ( -10.933 -1.198 -6.938) 13.004 7.678 ( -11.259 -5.697 -7.375) 14.615 10.398 ( -2.246 0.189 -3.536) 4.194 10.418 ( -2.379 -1.230 -4.159) 4.947 10.459 ( -3.601 -0.518 -2.454) 4.389 10.485 ( -3.695 -2.548 -3.175) 5.498 11.021 ( 3.981 3.734 3.887) 6.701 11.092 ( 4.467 -2.712 2.815) 5.936 11.169 ( -0.557 5.132 6.723) 8.477 11.243 ( -0.159 -1.696 6.867) 7.075 11.359 ( 5.734 2.610 2.115) 6.646 11.411 ( 4.250 -2.321 0.763) 4.902 11.455 ( 2.261 2.204 2.455) 4.000 11.487 ( 1.476 -1.013 3.167) 3.638 12.276 ( 6.921 13.189 -0.187) 14.896 12.543 ( 4.427 -13.659 -0.789) 14.381 12.878 ( -9.564 4.586 -2.448) 10.885 12.974 ( -7.292 -4.862 -3.258) 9.351 15.009 ( 6.057 4.534 3.576) 8.368 15.071 ( 5.680 -1.705 3.076) 6.680 15.130 ( 1.575 3.063 2.948) 4.533 15.164 ( 2.194 -0.328 2.319) 3.210 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.546 ( 15.442 16.363 5.104) 23.071 3.706 ( 6.620 12.323 2.765) 14.260 3.810 ( 4.958 -4.502 2.951) 7.318 3.890 ( -3.543 0.461 4.221) 5.529 4.025 ( 2.414 0.988 -0.504) 2.657 4.081 ( -3.095 1.204 0.282) 3.333 4.180 ( -3.858 -5.367 -0.583) 6.636 4.220 ( -8.990 -11.139 -1.088) 14.355 4.917 ( 9.861 10.190 4.613) 14.912 5.053 ( -1.251 3.256 3.990) 5.300 5.068 ( 2.414 -2.269 4.316) 5.441 5.124 ( -0.826 -1.029 4.405) 4.599 7.408 ( -0.564 -0.275 -6.540) 6.570 7.462 ( -5.863 -1.320 -6.890) 9.143 7.470 ( -1.664 -6.327 -6.976) 9.564 7.508 ( -5.532 -5.861 -7.236) 10.832 10.375 ( -0.090 0.159 -3.258) 3.263 10.388 ( -0.928 -0.077 -3.617) 3.735 10.407 ( -1.239 -1.825 -3.043) 3.758 10.423 ( -2.349 -2.396 -3.453) 4.815 11.088 ( 2.909 5.016 5.345) 7.886 11.133 ( -1.355 5.369 6.199) 8.312 11.176 ( 2.480 -2.958 4.824) 6.178 11.221 ( -1.834 -2.646 5.914) 6.734 11.450 ( 3.188 2.341 2.317) 4.584 11.474 ( 1.174 1.298 2.203) 2.813 11.490 ( 1.514 -0.611 2.142) 2.693 11.507 ( 0.259 -0.993 2.609) 2.803 12.448 ( 10.414 10.292 -1.223) 14.693 12.650 ( 1.602 -4.487 -2.361) 5.317 12.675 ( -5.926 0.802 -1.428) 6.148 12.815 ( -8.506 -7.657 -2.658) 11.749 15.105 ( 3.498 4.202 3.350) 6.412 15.143 ( -0.437 3.714 3.141) 4.884 15.158 ( 3.034 -1.196 2.840) 4.324 15.188 ( 0.007 -0.768 2.572) 2.684 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 18.310 18.310 18.310) 31.714 2.521 ( 18.310 18.310 18.310) 31.714 3.614 ( 23.706 23.706 23.706) 41.060 3.901 ( 1.286 1.286 1.286) 2.228 4.053 ( 0.189 0.189 0.189) 0.327 4.053 ( 0.189 0.189 0.189) 0.327 4.275 ( 0.103 0.103 0.103) 0.179 4.275 ( 0.103 0.103 0.103) 0.179 4.299 ( 2.570 2.570 2.570) 4.451 4.993 ( -0.132 -0.132 -0.132) 0.229 5.092 ( 0.835 0.835 0.835) 1.446 5.092 ( 0.835 0.835 0.835) 1.446 7.612 ( -5.898 -5.898 -5.898) 10.216 7.922 ( -9.350 -9.350 -9.350) 16.195 7.922 ( -9.350 -9.350 -9.350) 16.195 8.118 ( -11.996 -11.996 -11.996) 20.778 10.455 ( -2.720 -2.720 -2.720) 4.711 10.455 ( -2.720 -2.720 -2.720) 4.711 10.614 ( -4.138 -4.138 -4.138) 7.167 10.614 ( -4.138 -4.138 -4.138) 7.167 10.990 ( 0.823 0.823 0.823) 1.426 10.995 ( 4.603 4.603 4.603) 7.972 10.995 ( 4.603 4.603 4.603) 7.972 11.248 ( 3.789 3.789 3.789) 6.563 11.292 ( 3.119 3.119 3.119) 5.402 11.292 ( 3.119 3.119 3.119) 5.402 11.457 ( 0.794 0.794 0.794) 1.374 11.457 ( 0.794 0.794 0.794) 1.374 11.796 ( 5.497 5.497 5.497) 9.522 12.928 ( -3.201 -3.201 -3.201) 5.545 12.928 ( -3.201 -3.201 -3.201) 5.545 13.096 ( -2.543 -2.543 -2.543) 4.405 14.742 ( 6.790 6.790 6.790) 11.760 15.015 ( 2.990 2.990 2.990) 5.179 15.046 ( 2.942 2.942 2.942) 5.095 15.046 ( 2.942 2.942 2.942) 5.095 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 16.643 16.879 16.925) 29.127 2.937 ( 19.768 14.528 14.942) 28.725 3.779 ( -11.304 7.283 7.927) 15.610 3.912 ( -6.888 10.172 10.639) 16.251 4.131 ( 10.826 6.522 -1.398) 12.716 4.151 ( 6.409 -5.028 1.008) 8.208 4.214 ( 12.122 6.898 6.265) 15.289 4.347 ( 2.993 -5.154 -2.145) 6.335 4.429 ( 4.645 -3.043 -4.778) 7.326 4.991 ( -0.314 3.272 3.008) 4.455 5.080 ( -1.538 3.631 3.476) 5.257 5.119 ( 1.309 2.775 3.056) 4.330 7.506 ( -4.330 -6.904 -6.872) 10.660 7.717 ( -10.376 -9.182 -8.615) 16.315 7.765 ( -6.774 -10.237 -11.030) 16.503 7.884 ( -10.992 -12.066 -11.956) 20.232 10.406 ( -2.081 -3.134 -3.473) 5.119 10.412 ( -1.557 -3.555 -2.909) 4.850 10.529 ( -3.971 -4.243 -4.623) 7.426 10.540 ( -3.562 -4.511 -4.246) 7.146 10.989 ( 0.628 4.673 4.679) 6.642 11.057 ( 1.207 3.269 6.781) 7.624 11.129 ( 7.334 5.209 3.054) 9.499 11.302 ( 1.800 4.876 3.880) 6.486 11.316 ( 0.729 3.634 4.840) 6.097 11.380 ( 4.145 2.543 3.353) 5.907 11.449 ( -0.329 4.696 -0.034) 4.708 11.497 ( 1.856 0.470 2.016) 2.780 11.954 ( 10.630 3.619 3.866) 11.877 12.750 ( -11.800 -0.599 -0.350) 11.821 12.928 ( 0.515 -5.139 -5.601) 7.619 13.048 ( -2.563 -4.657 -3.923) 6.607 14.875 ( 6.403 6.444 6.521) 11.182 15.045 ( 0.472 4.472 5.368) 7.003 15.105 ( 3.448 3.754 2.124) 5.522 15.122 ( 3.344 2.405 2.986) 5.088 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 16.316 12.899 13.495) 24.793 3.282 ( 12.908 12.083 13.262) 22.102 3.533 ( -10.590 10.717 10.556) 18.397 3.669 ( -14.655 11.375 11.412) 21.781 4.223 ( 2.857 -3.839 -3.152) 5.730 4.235 ( 2.073 -2.922 -4.070) 5.423 4.398 ( 2.990 -5.319 -4.917) 7.837 4.453 ( -1.616 -5.082 -6.367) 8.305 4.617 ( 18.988 8.848 9.324) 22.930 4.902 ( -9.867 5.823 5.701) 12.797 5.090 ( 2.473 5.582 5.302) 8.086 5.128 ( -0.743 4.742 4.822) 6.804 7.466 ( 0.728 -7.914 -7.787) 11.126 7.542 ( -6.911 -8.672 -8.377) 13.898 7.680 ( -1.451 -11.152 -11.720) 16.243 7.719 ( -5.440 -11.849 -11.922) 17.667 10.382 ( -0.281 -3.538 -3.558) 5.025 10.390 ( -0.842 -3.946 -3.259) 5.187 10.474 ( -1.201 -4.161 -4.449) 6.209 10.484 ( -1.929 -4.421 -4.162) 6.371 11.013 ( 1.721 5.314 6.408) 8.501 11.048 ( -1.580 4.809 7.428) 8.989 11.259 ( 5.346 3.400 4.342) 7.680 11.313 ( -0.591 2.941 4.954) 5.792 11.339 ( 1.675 5.950 3.628) 7.167 11.388 ( -2.737 5.488 3.104) 6.873 11.482 ( 3.074 3.602 0.463) 4.758 11.517 ( -0.240 2.290 1.351) 2.670 12.200 ( 14.116 1.990 2.341) 14.447 12.486 ( -14.665 0.681 0.855) 14.706 12.950 ( 1.799 -5.794 -5.458) 8.160 12.995 ( -2.687 -5.757 -4.721) 7.916 14.980 ( 4.220 5.952 6.305) 9.643 15.036 ( -1.518 5.291 6.022) 8.159 15.158 ( 1.708 3.632 2.517) 4.737 15.166 ( 0.970 3.089 2.923) 4.362 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 15.052 15.116 16.250) 26.816 3.261 ( 16.541 16.888 8.224) 25.029 3.894 ( -0.999 -0.109 5.338) 5.432 3.999 ( 0.045 -1.087 2.295) 2.540 4.084 ( -2.899 0.868 4.784) 5.661 4.162 ( 2.298 -6.610 1.455) 7.148 4.216 ( -3.097 2.437 -2.266) 4.546 4.402 ( -1.115 -1.686 -8.748) 8.978 4.507 ( 16.938 17.237 11.270) 26.665 5.057 ( 3.147 3.104 4.923) 6.616 5.138 ( 1.618 1.210 4.834) 5.240 5.169 ( 2.526 2.829 4.557) 5.929 7.379 ( -5.439 -5.401 -7.967) 11.056 7.545 ( -9.637 -8.239 -10.022) 16.161 7.559 ( -8.116 -9.659 -10.365) 16.328 7.650 ( -11.029 -10.988 -11.811) 19.542 10.350 ( -2.062 -2.346 -3.372) 4.596 10.359 ( -2.295 -1.800 -3.887) 4.859 10.444 ( -3.712 -3.905 -3.826) 6.608 10.460 ( -3.778 -3.587 -4.909) 7.158 11.063 ( 3.227 3.357 5.928) 7.539 11.160 ( 2.424 5.548 7.277) 9.466 11.212 ( 5.578 3.527 5.062) 8.318 11.375 ( 0.553 2.458 6.464) 6.938 11.379 ( 3.631 2.633 4.378) 6.268 11.438 ( 3.446 3.318 2.933) 5.611 11.487 ( 3.335 -0.436 2.907) 4.446 11.532 ( 1.290 2.295 1.223) 2.903 12.068 ( 8.064 8.273 1.848) 11.700 12.727 ( -5.213 -4.991 -2.434) 7.616 12.794 ( -4.486 -4.653 -3.025) 7.136 12.964 ( -4.608 -4.165 -6.046) 8.668 15.001 ( 6.033 6.128 6.086) 10.535 15.132 ( 1.940 3.895 4.758) 6.448 15.152 ( 3.859 1.672 4.288) 6.006 15.186 ( 3.007 3.083 2.517) 4.988 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 13.764 13.778 11.628) 22.682 3.539 ( 8.880 13.489 7.849) 17.956 3.748 ( -6.462 10.715 6.774) 14.229 3.877 ( -11.805 9.276 6.884) 16.516 4.121 ( 5.343 -6.180 -0.825) 8.211 4.183 ( -1.092 -3.683 -2.047) 4.353 4.254 ( 4.256 -7.525 -1.870) 8.845 4.343 ( -4.416 -6.750 -4.861) 9.418 4.828 ( 14.290 11.812 8.934) 20.580 5.034 ( -6.400 7.315 6.518) 11.702 5.180 ( 2.793 2.780 5.612) 6.858 5.206 ( 0.498 3.005 5.520) 6.305 7.318 ( -0.244 -6.486 -8.982) 11.082 7.379 ( -6.305 -7.301 -9.628) 13.630 7.459 ( -2.144 -10.776 -11.346) 15.794 7.487 ( -5.118 -11.022 -11.663) 16.843 10.326 ( -0.491 -2.172 -3.613) 4.244 10.329 ( -0.771 -2.054 -3.714) 4.314 10.393 ( -1.218 -3.822 -4.067) 5.712 10.402 ( -1.950 -3.776 -4.476) 6.172 11.121 ( 2.747 5.595 7.535) 9.779 11.164 ( -1.385 6.634 8.477) 10.853 11.308 ( 3.794 1.417 6.425) 7.595 11.360 ( -1.631 1.881 6.973) 7.404 11.448 ( 3.116 4.498 3.515) 6.503 11.485 ( 0.089 3.827 3.972) 5.516 11.537 ( 1.685 1.137 1.601) 2.588 11.549 ( 0.532 1.556 1.779) 2.423 12.268 ( 12.068 5.339 -0.053) 13.197 12.518 ( -12.869 2.824 -1.564) 13.268 12.803 ( 2.609 -9.041 -4.329) 10.358 12.874 ( -4.412 -6.696 -5.607) 9.784 15.098 ( 3.676 5.719 5.786) 8.928 15.141 ( -0.789 5.122 5.463) 7.530 15.216 ( 2.055 2.037 3.631) 4.643 15.227 ( 0.892 2.631 3.109) 4.169 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( 13.744 14.208 11.269) 22.755 3.551 ( 13.483 9.856 6.737) 18.009 3.744 ( 10.538 -7.445 7.539) 14.944 3.879 ( 9.257 -12.132 6.394) 16.546 4.121 ( -6.348 5.452 -0.370) 8.376 4.171 ( -3.772 0.637 -2.538) 4.591 4.264 ( -7.334 2.569 -1.376) 7.891 4.335 ( -6.520 -4.405 -4.442) 9.036 4.829 ( 11.757 14.255 8.761) 20.450 5.035 ( 7.505 -6.393 6.451) 11.782 5.175 ( 2.685 2.914 5.948) 7.147 5.206 ( 2.943 0.244 5.467) 6.214 7.320 ( -6.484 -0.138 -9.086) 11.163 7.383 ( -7.211 -6.466 -9.915) 13.860 7.453 ( -10.802 -1.951 -10.911) 15.477 7.486 ( -11.045 -5.310 -11.576) 16.858 10.324 ( -2.128 -0.286 -3.649) 4.233 10.334 ( -2.239 -0.965 -4.084) 4.757 10.392 ( -3.760 -1.026 -3.983) 5.573 10.404 ( -3.830 -1.968 -4.566) 6.276 11.130 ( 5.488 3.420 6.713) 9.321 11.186 ( 6.384 -1.826 6.404) 9.225 11.317 ( 0.842 5.929 7.672) 9.732 11.393 ( 0.769 -1.128 7.592) 7.714 11.418 ( 4.911 1.542 3.992) 6.514 11.450 ( 4.502 -1.968 3.189) 5.858 11.513 ( 2.400 2.847 3.123) 4.860 11.548 ( 1.615 -0.559 2.869) 3.340 12.271 ( 5.251 12.082 -0.189) 13.175 12.519 ( 2.720 -12.750 -1.518) 13.125 12.807 ( -8.970 2.935 -4.816) 10.596 12.881 ( -6.893 -4.258 -6.149) 10.171 15.102 ( 5.719 3.952 5.515) 8.874 15.151 ( 5.308 -1.035 4.818) 7.243 15.204 ( 1.963 2.349 4.315) 5.290 15.223 ( 2.559 0.518 3.462) 4.336 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.677 ( 12.236 12.700 7.873) 19.313 3.780 ( 8.024 9.602 4.602) 13.333 3.892 ( 1.204 -0.592 5.047) 5.222 3.984 ( -3.321 -3.295 4.496) 6.489 4.022 ( 2.105 1.933 0.594) 2.919 4.082 ( -1.677 -1.063 -0.137) 1.990 4.163 ( -3.317 -3.167 -1.231) 4.749 4.195 ( -7.034 -7.655 -1.378) 10.487 5.043 ( 9.277 9.409 7.941) 15.416 5.159 ( 0.983 2.306 6.599) 7.059 5.180 ( 1.191 -0.233 6.804) 6.911 5.233 ( -0.651 -0.794 6.236) 6.320 7.239 ( -1.225 -1.085 -10.140) 10.271 7.282 ( -4.663 -2.840 -10.834) 12.132 7.290 ( -3.167 -5.036 -10.789) 12.320 7.320 ( -5.342 -5.497 -11.382) 13.723 10.303 ( -0.099 -0.150 -3.736) 3.740 10.308 ( -0.431 -0.290 -4.052) 4.085 10.336 ( -1.727 -1.734 -3.921) 4.622 10.343 ( -2.198 -2.069 -4.307) 5.259 11.225 ( 4.236 4.815 8.171) 10.387 11.281 ( 0.980 3.049 8.472) 9.057 11.308 ( 1.057 0.304 8.256) 8.329 11.367 ( -2.590 -1.659 8.461) 9.003 11.510 ( 3.581 1.969 3.601) 5.446 11.530 ( 2.759 0.137 3.266) 4.277 11.547 ( 0.648 1.182 3.378) 3.637 11.566 ( -0.203 -0.204 3.142) 3.155 12.411 ( 8.961 9.032 -2.439) 12.955 12.586 ( -1.118 -1.873 -4.122) 4.664 12.627 ( -3.833 -2.716 -3.576) 5.904 12.737 ( -7.462 -7.110 -5.404) 11.638 15.191 ( 3.210 3.564 5.131) 7.024 15.223 ( 0.058 2.874 4.727) 5.533 15.232 ( 2.480 -0.376 4.411) 5.074 15.254 ( 0.369 -0.005 3.931) 3.949 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 12.804 12.804 12.804) 22.177 3.443 ( 12.804 12.804 12.804) 22.177 3.995 ( 1.955 1.955 1.955) 3.386 4.048 ( -0.271 -0.271 -0.271) 0.469 4.048 ( -0.271 -0.271 -0.271) 0.469 4.199 ( -2.262 -2.262 -2.262) 3.918 4.199 ( -2.262 -2.262 -2.262) 3.918 4.257 ( -1.904 -1.904 -1.904) 3.297 4.766 ( 14.326 14.326 14.326) 24.813 5.156 ( 4.662 4.662 4.662) 8.074 5.236 ( 3.430 3.430 3.430) 5.942 5.236 ( 3.430 3.430 3.430) 5.942 7.229 ( -6.652 -6.652 -6.652) 11.522 7.355 ( -9.324 -9.324 -9.324) 16.149 7.355 ( -9.324 -9.324 -9.324) 16.149 7.419 ( -10.915 -10.915 -10.915) 18.906 10.295 ( -2.300 -2.300 -2.300) 3.984 10.295 ( -2.300 -2.300 -2.300) 3.984 10.372 ( -3.623 -3.623 -3.623) 6.275 10.372 ( -3.623 -3.623 -3.623) 6.275 11.173 ( 5.255 5.255 5.255) 9.102 11.307 ( 5.582 5.582 5.582) 9.669 11.307 ( 5.582 5.582 5.582) 9.669 11.457 ( 3.178 3.178 3.178) 5.505 11.486 ( 3.184 3.184 3.184) 5.515 11.486 ( 3.184 3.184 3.184) 5.515 11.553 ( 2.111 2.111 2.111) 3.656 11.553 ( 2.111 2.111 2.111) 3.656 12.133 ( 5.254 5.254 5.254) 9.100 12.689 ( -4.635 -4.635 -4.635) 8.028 12.689 ( -4.635 -4.635 -4.635) 8.028 12.842 ( -5.881 -5.881 -5.881) 10.187 15.120 ( 5.654 5.654 5.654) 9.794 15.218 ( 3.452 3.452 3.452) 5.978 15.235 ( 3.133 3.133 3.133) 5.426 15.235 ( 3.133 3.133 3.133) 5.426 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.641 ( 9.703 11.061 11.203) 18.493 3.707 ( 9.330 8.827 8.977) 15.670 3.888 ( -5.161 6.915 7.202) 11.240 3.993 ( -9.217 4.853 4.327) 11.279 4.105 ( 2.320 -3.379 -1.061) 4.234 4.123 ( 0.655 -0.497 -3.471) 3.567 4.205 ( 1.431 -4.762 -3.613) 6.146 4.248 ( -1.665 -4.116 -4.556) 6.361 5.024 ( 11.141 10.503 10.539) 18.588 5.175 ( -3.846 7.365 7.452) 11.161 5.281 ( 2.647 4.255 4.055) 6.446 5.299 ( 1.265 3.744 3.764) 5.458 7.147 ( -1.197 -7.862 -7.827) 11.158 7.193 ( -5.825 -8.703 -8.588) 13.544 7.237 ( -2.808 -10.396 -10.539) 15.068 7.258 ( -4.943 -10.863 -10.894) 16.159 10.266 ( -0.557 -2.196 -2.307) 3.233 10.268 ( -0.702 -2.454 -2.319) 3.449 10.317 ( -1.409 -3.443 -3.498) 5.107 10.321 ( -1.621 -3.704 -3.590) 5.407 11.267 ( 4.229 6.965 7.081) 10.795 11.327 ( -1.472 7.574 7.773) 10.952 11.439 ( 5.313 3.991 5.866) 8.864 11.491 ( -0.219 3.666 5.640) 6.731 11.510 ( 1.738 4.204 2.886) 5.387 11.548 ( -1.228 5.533 0.748) 5.717 11.567 ( 2.643 2.326 2.956) 4.597 11.592 ( 0.462 1.548 2.416) 2.906 12.282 ( 9.819 1.842 1.952) 10.179 12.494 ( -11.167 -0.656 -0.558) 11.200 12.689 ( 1.406 -7.393 -7.346) 10.517 12.744 ( -4.068 -7.396 -7.244) 11.123 15.210 ( 3.328 5.141 5.239) 8.059 15.245 ( -0.299 4.488 4.771) 6.557 15.283 ( 1.679 3.261 2.770) 4.596 15.287 ( 1.325 2.874 2.961) 4.334 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.834 ( 8.114 8.317 7.688) 13.933 3.875 ( 7.075 7.093 4.826) 11.120 3.989 ( -1.465 0.406 4.152) 4.422 4.017 ( 0.990 -2.432 0.465) 2.666 4.069 ( -2.477 1.668 1.580) 3.379 4.088 ( 0.375 -3.304 1.686) 3.729 4.133 ( -1.670 -0.650 -1.638) 2.428 4.168 ( -3.809 -3.925 -1.391) 5.644 5.209 ( 7.653 7.690 8.494) 13.779 5.293 ( 1.890 2.203 6.551) 7.165 5.314 ( 1.074 0.734 6.278) 6.411 5.346 ( 0.462 0.428 4.838) 4.879 7.042 ( -2.209 -2.182 -9.165) 9.677 7.071 ( -4.154 -3.917 -9.924) 11.449 7.078 ( -4.177 -4.422 -10.051) 11.748 7.095 ( -5.035 -5.062 -10.716) 12.877 10.240 ( -0.349 -0.412 -2.500) 2.558 10.242 ( -0.462 -0.408 -2.625) 2.696 10.265 ( -1.642 -1.659 -3.101) 3.882 10.267 ( -1.777 -1.720 -3.277) 4.106 11.390 ( 5.312 5.283 8.198) 11.105 11.450 ( 3.086 1.602 8.399) 9.091 11.475 ( -0.065 2.683 8.040) 8.476 11.529 ( -2.013 -0.325 7.334) 7.612 11.577 ( 3.975 2.017 2.734) 5.229 11.592 ( 3.093 0.164 2.994) 4.308 11.613 ( 0.836 1.461 3.166) 3.585 11.621 ( -0.066 1.056 2.499) 2.713 12.362 ( 6.324 6.388 -2.163) 9.245 12.498 ( -2.453 -2.314 -4.462) 5.593 12.539 ( -3.714 -3.764 -5.222) 7.432 12.609 ( -6.130 -6.080 -7.357) 11.343 15.290 ( 2.774 2.853 4.619) 6.097 15.313 ( 0.926 1.796 4.073) 4.547 15.317 ( 1.588 0.700 3.916) 4.283 15.328 ( 0.902 0.832 3.319) 3.538 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.958 ( 3.935 3.935 3.935) 6.816 3.958 ( 3.935 3.935 3.935) 6.816 4.019 ( -0.685 -0.685 -0.685) 1.186 4.019 ( -0.685 -0.685 -0.685) 1.186 4.104 ( 1.296 1.296 1.296) 2.245 4.110 ( 0.169 0.169 0.169) 0.293 4.110 ( 0.169 0.169 0.169) 0.293 4.142 ( -1.249 -1.249 -1.249) 2.163 5.350 ( 5.298 5.298 5.298) 9.176 5.391 ( 2.489 2.489 2.489) 4.311 5.403 ( 1.701 1.701 1.701) 2.946 5.403 ( 1.701 1.701 1.701) 2.946 6.914 ( -3.294 -3.294 -3.294) 5.706 6.928 ( -4.295 -4.295 -4.295) 7.439 6.928 ( -4.295 -4.295 -4.295) 7.439 6.936 ( -4.779 -4.779 -4.779) 8.277 10.209 ( -0.658 -0.658 -0.658) 1.140 10.209 ( -0.658 -0.658 -0.658) 1.140 10.220 ( -1.379 -1.379 -1.379) 2.388 10.220 ( -1.379 -1.379 -1.379) 2.388 11.526 ( 5.350 5.350 5.350) 9.266 11.584 ( 2.525 2.525 2.525) 4.374 11.584 ( 2.525 2.525 2.525) 4.374 11.596 ( 1.334 1.334 1.334) 2.311 11.637 ( 2.291 2.291 2.291) 3.968 11.637 ( 2.291 2.291 2.291) 3.968 11.662 ( 1.235 1.235 1.235) 2.139 11.662 ( 1.235 1.235 1.235) 2.139 12.354 ( 2.011 2.011 2.011) 3.484 12.435 ( -3.239 -3.239 -3.239) 5.611 12.435 ( -3.239 -3.239 -3.239) 5.611 12.473 ( -5.388 -5.388 -5.388) 9.331 15.359 ( 2.208 2.208 2.208) 3.824 15.370 ( 1.444 1.444 1.444) 2.501 15.372 ( 1.305 1.305 1.305) 2.260 15.372 ( 1.305 1.305 1.305) 2.260 =================== 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 3/26244 10.0 17454.756 17454.756 17454.756 0.000 0.000 -0.000 3/26244 20.0 7982.128 7982.128 7982.128 0.000 0.000 -0.000 3/26244 30.0 3024.200 3024.200 3024.200 0.000 0.000 -0.000 3/26244 40.0 1757.742 1757.742 1757.742 0.000 0.000 -0.000 3/26244 50.0 1238.438 1238.438 1238.438 0.000 0.000 -0.000 3/26244 60.0 916.890 916.890 916.890 0.000 0.000 -0.000 3/26244 70.0 691.715 691.715 691.715 0.000 0.000 -0.000 3/26244 80.0 532.386 532.386 532.386 0.000 0.000 -0.000 3/26244 90.0 419.738 419.738 419.738 0.000 0.000 -0.000 3/26244 100.0 339.427 339.427 339.427 0.000 0.000 -0.000 3/26244 110.0 281.203 281.203 281.203 0.000 0.000 -0.000 3/26244 120.0 238.085 238.085 238.085 0.000 0.000 -0.000 3/26244 130.0 205.425 205.425 205.425 0.000 0.000 -0.000 3/26244 140.0 180.132 180.132 180.132 0.000 0.000 -0.000 3/26244 150.0 160.137 160.137 160.137 0.000 0.000 -0.000 3/26244 160.0 144.030 144.030 144.030 0.000 0.000 -0.000 3/26244 170.0 130.833 130.833 130.833 0.000 0.000 -0.000 3/26244 180.0 119.854 119.854 119.854 0.000 0.000 -0.000 3/26244 190.0 110.598 110.598 110.598 0.000 0.000 -0.000 3/26244 200.0 102.698 102.698 102.698 0.000 0.000 -0.000 3/26244 210.0 95.883 95.883 95.883 0.000 0.000 -0.000 3/26244 220.0 89.948 89.948 89.948 0.000 0.000 -0.000 3/26244 230.0 84.733 84.733 84.733 0.000 0.000 -0.000 3/26244 240.0 80.116 80.116 80.116 0.000 0.000 -0.000 3/26244 250.0 76.000 76.000 76.000 0.000 0.000 -0.000 3/26244 260.0 72.307 72.307 72.307 0.000 0.000 -0.000 3/26244 270.0 68.974 68.974 68.974 0.000 0.000 -0.000 3/26244 280.0 65.951 65.951 65.951 0.000 0.000 -0.000 3/26244 290.0 63.196 63.196 63.196 0.000 0.000 -0.000 3/26244 300.0 60.675 60.675 60.675 0.000 0.000 -0.000 3/26244 310.0 58.357 58.357 58.357 0.000 0.000 -0.000 3/26244 320.0 56.220 56.220 56.220 0.000 0.000 -0.000 3/26244 330.0 54.241 54.241 54.241 0.000 0.000 -0.000 3/26244 340.0 52.405 52.405 52.405 0.000 0.000 -0.000 3/26244 350.0 50.695 50.695 50.695 0.000 0.000 -0.000 3/26244 360.0 49.099 49.099 49.099 0.000 0.000 -0.000 3/26244 370.0 47.606 47.606 47.606 0.000 0.000 -0.000 3/26244 380.0 46.205 46.205 46.205 0.000 0.000 -0.000 3/26244 390.0 44.888 44.888 44.888 0.000 0.000 -0.000 3/26244 400.0 43.648 43.648 43.648 0.000 0.000 -0.000 3/26244 410.0 42.478 42.478 42.478 0.000 0.000 -0.000 3/26244 420.0 41.371 41.371 41.371 0.000 0.000 -0.000 3/26244 430.0 40.324 40.324 40.324 0.000 0.000 -0.000 3/26244 440.0 39.330 39.330 39.330 0.000 0.000 -0.000 3/26244 450.0 38.386 38.386 38.386 0.000 0.000 -0.000 3/26244 460.0 37.488 37.488 37.488 0.000 0.000 -0.000 3/26244 470.0 36.633 36.633 36.633 0.000 0.000 -0.000 3/26244 480.0 35.818 35.818 35.818 0.000 0.000 -0.000 3/26244 490.0 35.039 35.039 35.039 0.000 0.000 -0.000 3/26244 500.0 34.295 34.295 34.295 0.000 0.000 -0.000 3/26244 510.0 33.583 33.583 33.583 0.000 0.000 -0.000 3/26244 520.0 32.901 32.901 32.901 0.000 0.000 -0.000 3/26244 530.0 32.247 32.247 32.247 0.000 0.000 -0.000 3/26244 540.0 31.620 31.620 31.620 0.000 0.000 -0.000 3/26244 550.0 31.017 31.017 31.017 0.000 0.000 -0.000 3/26244 560.0 30.437 30.437 30.437 0.000 0.000 -0.000 3/26244 570.0 29.880 29.880 29.880 0.000 0.000 -0.000 3/26244 580.0 29.343 29.343 29.343 0.000 0.000 -0.000 3/26244 590.0 28.825 28.825 28.825 0.000 0.000 -0.000 3/26244 600.0 28.326 28.326 28.326 0.000 0.000 -0.000 3/26244 610.0 27.845 27.845 27.845 0.000 0.000 -0.000 3/26244 620.0 27.380 27.380 27.380 0.000 0.000 -0.000 3/26244 630.0 26.931 26.931 26.931 0.000 0.000 -0.000 3/26244 640.0 26.496 26.496 26.496 0.000 0.000 -0.000 3/26244 650.0 26.076 26.076 26.076 0.000 0.000 -0.000 3/26244 660.0 25.669 25.669 25.669 0.000 0.000 -0.000 3/26244 670.0 25.275 25.275 25.275 0.000 0.000 -0.000 3/26244 680.0 24.893 24.893 24.893 0.000 0.000 -0.000 3/26244 690.0 24.523 24.523 24.523 0.000 0.000 -0.000 3/26244 700.0 24.164 24.164 24.164 0.000 0.000 -0.000 3/26244 710.0 23.816 23.816 23.816 0.000 0.000 -0.000 3/26244 720.0 23.477 23.477 23.477 0.000 0.000 -0.000 3/26244 730.0 23.149 23.149 23.149 0.000 0.000 -0.000 3/26244 740.0 22.829 22.829 22.829 0.000 0.000 -0.000 3/26244 750.0 22.519 22.519 22.519 0.000 0.000 -0.000 3/26244 760.0 22.217 22.217 22.217 0.000 0.000 -0.000 3/26244 770.0 21.923 21.923 21.923 0.000 0.000 -0.000 3/26244 780.0 21.637 21.637 21.637 0.000 0.000 -0.000 3/26244 790.0 21.358 21.358 21.358 0.000 0.000 -0.000 3/26244 800.0 21.087 21.087 21.087 0.000 0.000 -0.000 3/26244 810.0 20.822 20.822 20.822 0.000 0.000 -0.000 3/26244 820.0 20.564 20.564 20.564 0.000 0.000 -0.000 3/26244 830.0 20.313 20.313 20.313 0.000 0.000 -0.000 3/26244 840.0 20.068 20.068 20.068 0.000 0.000 -0.000 3/26244 850.0 19.829 19.829 19.829 0.000 0.000 -0.000 3/26244 860.0 19.595 19.595 19.595 0.000 0.000 -0.000 3/26244 870.0 19.367 19.367 19.367 0.000 0.000 -0.000 3/26244 880.0 19.145 19.145 19.145 0.000 0.000 -0.000 3/26244 890.0 18.927 18.927 18.927 0.000 0.000 -0.000 3/26244 900.0 18.714 18.714 18.714 0.000 0.000 -0.000 3/26244 910.0 18.507 18.507 18.507 0.000 0.000 -0.000 3/26244 920.0 18.303 18.303 18.303 0.000 0.000 -0.000 3/26244 930.0 18.105 18.105 18.105 0.000 0.000 -0.000 3/26244 940.0 17.910 17.910 17.910 0.000 0.000 -0.000 3/26244 950.0 17.720 17.720 17.720 0.000 0.000 -0.000 3/26244 960.0 17.534 17.534 17.534 0.000 0.000 -0.000 3/26244 970.0 17.352 17.352 17.352 0.000 0.000 -0.000 3/26244 980.0 17.174 17.174 17.174 0.000 0.000 -0.000 3/26244 990.0 16.999 16.999 16.999 0.000 0.000 -0.000 3/26244 1000.0 16.828 16.828 16.828 0.000 0.000 -0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|