----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:55:49]------------------------- 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: P2_13 (198) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.799310610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.799310610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.799310610000000 Atomic positions (fractional): *1 Zr 0.07836352095612 0.07836352095612 0.07836352095612 91.224 2 Zr 0.42163647904388 0.92163647904388 0.57836352095612 91.224 3 Zr 0.57836352095612 0.42163647904388 0.92163647904388 91.224 4 Zr 0.92163647904388 0.57836352095612 0.42163647904388 91.224 *5 Se 0.15624871420677 0.65624871420677 0.84375128579323 78.960 6 Se 0.34375128579323 0.34375128579323 0.34375128579323 78.960 7 Se 0.65624871420677 0.84375128579323 0.15624871420677 78.960 8 Se 0.84375128579323 0.15624871420677 0.65624871420677 78.960 *9 O 0.15084618165295 0.84915381834705 0.34915381834705 15.999 10 O 0.34915381834705 0.15084618165295 0.84915381834705 15.999 11 O 0.65084618165295 0.65084618165295 0.65084618165295 15.999 12 O 0.84915381834705 0.34915381834705 0.15084618165295 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.799310610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.799310610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.799310610000000 Atomic positions (fractional): *1 Zr 0.07836352095612 0.07836352095612 0.07836352095612 91.224 > 1 2 Zr 0.42163647904388 0.92163647904388 0.57836352095612 91.224 > 2 3 Zr 0.57836352095612 0.42163647904388 0.92163647904388 91.224 > 3 4 Zr 0.92163647904388 0.57836352095612 0.42163647904388 91.224 > 4 *5 Se 0.15624871420677 0.65624871420677 0.84375128579323 78.960 > 5 6 Se 0.34375128579323 0.34375128579323 0.34375128579323 78.960 > 6 7 Se 0.65624871420677 0.84375128579323 0.15624871420677 78.960 > 7 8 Se 0.84375128579323 0.15624871420677 0.65624871420677 78.960 > 8 *9 O 0.15084618165295 0.84915381834705 0.34915381834705 15.999 > 9 10 O 0.34915381834705 0.15084618165295 0.84915381834705 15.999 > 10 11 O 0.65084618165295 0.65084618165295 0.65084618165295 15.999 > 11 12 O 0.84915381834705 0.34915381834705 0.15084618165295 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.598621220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598621220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.598621220000000 Atomic positions (fractional): *1 Zr 0.03918176047806 0.03918176047806 0.03918176047806 91.224 > 1 2 Zr 0.53918176047806 0.03918176047806 0.03918176047806 91.224 > 1 3 Zr 0.03918176047806 0.53918176047806 0.03918176047806 91.224 > 1 4 Zr 0.53918176047806 0.53918176047806 0.03918176047806 91.224 > 1 5 Zr 0.03918176047806 0.03918176047806 0.53918176047806 91.224 > 1 6 Zr 0.53918176047806 0.03918176047806 0.53918176047806 91.224 > 1 7 Zr 0.03918176047806 0.53918176047806 0.53918176047806 91.224 > 1 8 Zr 0.53918176047806 0.53918176047806 0.53918176047806 91.224 > 1 9 Zr 0.21081823952194 0.46081823952194 0.28918176047806 91.224 > 2 10 Zr 0.71081823952194 0.46081823952194 0.28918176047806 91.224 > 2 11 Zr 0.21081823952194 0.96081823952194 0.28918176047806 91.224 > 2 12 Zr 0.71081823952194 0.96081823952194 0.28918176047806 91.224 > 2 13 Zr 0.21081823952194 0.46081823952194 0.78918176047806 91.224 > 2 14 Zr 0.71081823952194 0.46081823952194 0.78918176047806 91.224 > 2 15 Zr 0.21081823952194 0.96081823952194 0.78918176047806 91.224 > 2 16 Zr 0.71081823952194 0.96081823952194 0.78918176047806 91.224 > 2 17 Zr 0.28918176047806 0.21081823952194 0.46081823952194 91.224 > 3 18 Zr 0.78918176047806 0.21081823952194 0.46081823952194 91.224 > 3 19 Zr 0.28918176047806 0.71081823952194 0.46081823952194 91.224 > 3 20 Zr 0.78918176047806 0.71081823952194 0.46081823952194 91.224 > 3 21 Zr 0.28918176047806 0.21081823952194 0.96081823952194 91.224 > 3 22 Zr 0.78918176047806 0.21081823952194 0.96081823952194 91.224 > 3 23 Zr 0.28918176047806 0.71081823952194 0.96081823952194 91.224 > 3 24 Zr 0.78918176047806 0.71081823952194 0.96081823952194 91.224 > 3 25 Zr 0.46081823952194 0.28918176047806 0.21081823952194 91.224 > 4 26 Zr 0.96081823952194 0.28918176047806 0.21081823952194 91.224 > 4 27 Zr 0.46081823952194 0.78918176047806 0.21081823952194 91.224 > 4 28 Zr 0.96081823952194 0.78918176047806 0.21081823952194 91.224 > 4 29 Zr 0.46081823952194 0.28918176047806 0.71081823952194 91.224 > 4 30 Zr 0.96081823952194 0.28918176047806 0.71081823952194 91.224 > 4 31 Zr 0.46081823952194 0.78918176047806 0.71081823952194 91.224 > 4 32 Zr 0.96081823952194 0.78918176047806 0.71081823952194 91.224 > 4 *33 Se 0.07812435710339 0.32812435710339 0.42187564289661 78.960 > 5 34 Se 0.57812435710339 0.32812435710339 0.42187564289661 78.960 > 5 35 Se 0.07812435710339 0.82812435710339 0.42187564289661 78.960 > 5 36 Se 0.57812435710339 0.82812435710339 0.42187564289661 78.960 > 5 37 Se 0.07812435710339 0.32812435710339 0.92187564289661 78.960 > 5 38 Se 0.57812435710339 0.32812435710339 0.92187564289661 78.960 > 5 39 Se 0.07812435710339 0.82812435710339 0.92187564289661 78.960 > 5 40 Se 0.57812435710339 0.82812435710339 0.92187564289661 78.960 > 5 41 Se 0.17187564289661 0.17187564289661 0.17187564289661 78.960 > 6 42 Se 0.67187564289661 0.17187564289661 0.17187564289661 78.960 > 6 43 Se 0.17187564289661 0.67187564289661 0.17187564289661 78.960 > 6 44 Se 0.67187564289661 0.67187564289661 0.17187564289661 78.960 > 6 45 Se 0.17187564289661 0.17187564289661 0.67187564289661 78.960 > 6 46 Se 0.67187564289661 0.17187564289661 0.67187564289661 78.960 > 6 47 Se 0.17187564289661 0.67187564289661 0.67187564289661 78.960 > 6 48 Se 0.67187564289661 0.67187564289661 0.67187564289661 78.960 > 6 49 Se 0.32812435710339 0.42187564289661 0.07812435710339 78.960 > 7 50 Se 0.82812435710339 0.42187564289661 0.07812435710339 78.960 > 7 51 Se 0.32812435710339 0.92187564289661 0.07812435710339 78.960 > 7 52 Se 0.82812435710339 0.92187564289661 0.07812435710339 78.960 > 7 53 Se 0.32812435710339 0.42187564289661 0.57812435710339 78.960 > 7 54 Se 0.82812435710339 0.42187564289661 0.57812435710339 78.960 > 7 55 Se 0.32812435710339 0.92187564289661 0.57812435710339 78.960 > 7 56 Se 0.82812435710339 0.92187564289661 0.57812435710339 78.960 > 7 57 Se 0.42187564289661 0.07812435710339 0.32812435710339 78.960 > 8 58 Se 0.92187564289661 0.07812435710339 0.32812435710339 78.960 > 8 59 Se 0.42187564289661 0.57812435710339 0.32812435710339 78.960 > 8 60 Se 0.92187564289661 0.57812435710339 0.32812435710339 78.960 > 8 61 Se 0.42187564289661 0.07812435710339 0.82812435710339 78.960 > 8 62 Se 0.92187564289661 0.07812435710339 0.82812435710339 78.960 > 8 63 Se 0.42187564289661 0.57812435710339 0.82812435710339 78.960 > 8 64 Se 0.92187564289661 0.57812435710339 0.82812435710339 78.960 > 8 *65 O 0.07542309082647 0.42457690917353 0.17457690917353 15.999 > 9 66 O 0.57542309082647 0.42457690917353 0.17457690917353 15.999 > 9 67 O 0.07542309082647 0.92457690917353 0.17457690917353 15.999 > 9 68 O 0.57542309082647 0.92457690917353 0.17457690917353 15.999 > 9 69 O 0.07542309082647 0.42457690917353 0.67457690917353 15.999 > 9 70 O 0.57542309082647 0.42457690917353 0.67457690917353 15.999 > 9 71 O 0.07542309082647 0.92457690917353 0.67457690917353 15.999 > 9 72 O 0.57542309082647 0.92457690917353 0.67457690917353 15.999 > 9 73 O 0.17457690917353 0.07542309082647 0.42457690917353 15.999 > 10 74 O 0.67457690917353 0.07542309082647 0.42457690917353 15.999 > 10 75 O 0.17457690917353 0.57542309082647 0.42457690917353 15.999 > 10 76 O 0.67457690917353 0.57542309082647 0.42457690917353 15.999 > 10 77 O 0.17457690917353 0.07542309082647 0.92457690917353 15.999 > 10 78 O 0.67457690917353 0.07542309082647 0.92457690917353 15.999 > 10 79 O 0.17457690917353 0.57542309082647 0.92457690917353 15.999 > 10 80 O 0.67457690917353 0.57542309082647 0.92457690917353 15.999 > 10 81 O 0.32542309082647 0.32542309082647 0.32542309082647 15.999 > 11 82 O 0.82542309082647 0.32542309082647 0.32542309082647 15.999 > 11 83 O 0.32542309082647 0.82542309082647 0.32542309082647 15.999 > 11 84 O 0.82542309082647 0.82542309082647 0.32542309082647 15.999 > 11 85 O 0.32542309082647 0.32542309082647 0.82542309082647 15.999 > 11 86 O 0.82542309082647 0.32542309082647 0.82542309082647 15.999 > 11 87 O 0.32542309082647 0.82542309082647 0.82542309082647 15.999 > 11 88 O 0.82542309082647 0.82542309082647 0.82542309082647 15.999 > 11 89 O 0.42457690917353 0.17457690917353 0.07542309082647 15.999 > 12 90 O 0.92457690917353 0.17457690917353 0.07542309082647 15.999 > 12 91 O 0.42457690917353 0.67457690917353 0.07542309082647 15.999 > 12 92 O 0.92457690917353 0.67457690917353 0.07542309082647 15.999 > 12 93 O 0.42457690917353 0.17457690917353 0.57542309082647 15.999 > 12 94 O 0.92457690917353 0.17457690917353 0.57542309082647 15.999 > 12 95 O 0.42457690917353 0.67457690917353 0.57542309082647 15.999 > 12 96 O 0.92457690917353 0.67457690917353 0.57542309082647 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 -------------------------- Born effective charges -------------------------- 1 Zr 5.2283230 -0.3177402 -0.1130403 -0.1130403 5.2283230 -0.3177402 -0.3177402 -0.1130403 5.2283230 2 Zr 5.2283230 -0.3177402 0.1130403 -0.1130403 5.2283230 0.3177402 0.3177402 0.1130403 5.2283230 3 Zr 5.2283230 0.3177402 0.1130403 0.1130403 5.2283230 -0.3177402 0.3177402 -0.1130403 5.2283230 4 Zr 5.2283230 0.3177402 -0.1130403 0.1130403 5.2283230 0.3177402 -0.3177402 0.1130403 5.2283230 5 Se -1.9524848 -0.0517271 -0.1922087 0.1922087 -1.9524848 0.0517271 0.0517271 -0.1922087 -1.9524848 6 Se -1.9524848 -0.0517271 0.1922087 0.1922087 -1.9524848 -0.0517271 -0.0517271 0.1922087 -1.9524848 7 Se -1.9524848 0.0517271 0.1922087 -0.1922087 -1.9524848 0.0517271 -0.0517271 -0.1922087 -1.9524848 8 Se -1.9524848 0.0517271 -0.1922087 -0.1922087 -1.9524848 -0.0517271 0.0517271 0.1922087 -1.9524848 9 O -3.2758382 -0.6382410 -0.5917921 -0.5917921 -3.2758382 0.6382410 -0.6382410 0.5917921 -3.2758382 10 O -3.2758382 -0.6382410 0.5917921 -0.5917921 -3.2758382 -0.6382410 0.6382410 -0.5917921 -3.2758382 11 O -3.2758382 0.6382410 0.5917921 0.5917921 -3.2758382 0.6382410 0.6382410 0.5917921 -3.2758382 12 O -3.2758382 0.6382410 -0.5917921 0.5917921 -3.2758382 -0.6382410 -0.6382410 -0.5917921 -3.2758382 ---------------------------------------------------------------------------- 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: 444 Number of blocks in projector: 444 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.309 Solver_block: 160 / 160 - Time: 0.219 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.538 --------------------------------- 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: 444 Number of blocks in projector: 444 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (444, 435), data: False |-- (156, 153), data: True |-- (288, 282), 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 2026-01-08 23:55:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:55:56]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.799310610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.799310610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.799310610000000 Atomic positions (fractional): 1 Zr 0.07836352095612 0.07836352095612 0.07836352095612 91.224 2 Zr 0.42163647904388 0.92163647904388 0.57836352095612 91.224 3 Zr 0.57836352095612 0.42163647904388 0.92163647904388 91.224 4 Zr 0.92163647904388 0.57836352095612 0.42163647904388 91.224 5 Se 0.15624871420677 0.65624871420677 0.84375128579323 78.960 6 Se 0.34375128579323 0.34375128579323 0.34375128579323 78.960 7 Se 0.65624871420677 0.84375128579323 0.15624871420677 78.960 8 Se 0.84375128579323 0.15624871420677 0.65624871420677 78.960 9 O 0.15084618165295 0.84915381834705 0.34915381834705 15.999 10 O 0.34915381834705 0.15084618165295 0.84915381834705 15.999 11 O 0.65084618165295 0.65084618165295 0.65084618165295 15.999 12 O 0.84915381834705 0.34915381834705 0.15084618165295 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.598621220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598621220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.598621220000000 Atomic positions (fractional): 1 Zr 0.03918176047806 0.03918176047806 0.03918176047806 91.224 > 1 2 Zr 0.53918176047806 0.03918176047806 0.03918176047806 91.224 > 1 3 Zr 0.03918176047806 0.53918176047806 0.03918176047806 91.224 > 1 4 Zr 0.53918176047806 0.53918176047806 0.03918176047806 91.224 > 1 5 Zr 0.03918176047806 0.03918176047806 0.53918176047806 91.224 > 1 6 Zr 0.53918176047806 0.03918176047806 0.53918176047806 91.224 > 1 7 Zr 0.03918176047806 0.53918176047806 0.53918176047806 91.224 > 1 8 Zr 0.53918176047806 0.53918176047806 0.53918176047806 91.224 > 1 9 Zr 0.21081823952194 0.46081823952194 0.28918176047806 91.224 > 9 10 Zr 0.71081823952194 0.46081823952194 0.28918176047806 91.224 > 9 11 Zr 0.21081823952194 0.96081823952194 0.28918176047806 91.224 > 9 12 Zr 0.71081823952194 0.96081823952194 0.28918176047806 91.224 > 9 13 Zr 0.21081823952194 0.46081823952194 0.78918176047806 91.224 > 9 14 Zr 0.71081823952194 0.46081823952194 0.78918176047806 91.224 > 9 15 Zr 0.21081823952194 0.96081823952194 0.78918176047806 91.224 > 9 16 Zr 0.71081823952194 0.96081823952194 0.78918176047806 91.224 > 9 17 Zr 0.28918176047806 0.21081823952194 0.46081823952194 91.224 > 17 18 Zr 0.78918176047806 0.21081823952194 0.46081823952194 91.224 > 17 19 Zr 0.28918176047806 0.71081823952194 0.46081823952194 91.224 > 17 20 Zr 0.78918176047806 0.71081823952194 0.46081823952194 91.224 > 17 21 Zr 0.28918176047806 0.21081823952194 0.96081823952194 91.224 > 17 22 Zr 0.78918176047806 0.21081823952194 0.96081823952194 91.224 > 17 23 Zr 0.28918176047806 0.71081823952194 0.96081823952194 91.224 > 17 24 Zr 0.78918176047806 0.71081823952194 0.96081823952194 91.224 > 17 25 Zr 0.46081823952194 0.28918176047806 0.21081823952194 91.224 > 25 26 Zr 0.96081823952194 0.28918176047806 0.21081823952194 91.224 > 25 27 Zr 0.46081823952194 0.78918176047806 0.21081823952194 91.224 > 25 28 Zr 0.96081823952194 0.78918176047806 0.21081823952194 91.224 > 25 29 Zr 0.46081823952194 0.28918176047806 0.71081823952194 91.224 > 25 30 Zr 0.96081823952194 0.28918176047806 0.71081823952194 91.224 > 25 31 Zr 0.46081823952194 0.78918176047806 0.71081823952194 91.224 > 25 32 Zr 0.96081823952194 0.78918176047806 0.71081823952194 91.224 > 25 33 Se 0.07812435710339 0.32812435710339 0.42187564289661 78.960 > 33 34 Se 0.57812435710339 0.32812435710339 0.42187564289661 78.960 > 33 35 Se 0.07812435710339 0.82812435710339 0.42187564289661 78.960 > 33 36 Se 0.57812435710339 0.82812435710339 0.42187564289661 78.960 > 33 37 Se 0.07812435710339 0.32812435710339 0.92187564289661 78.960 > 33 38 Se 0.57812435710339 0.32812435710339 0.92187564289661 78.960 > 33 39 Se 0.07812435710339 0.82812435710339 0.92187564289661 78.960 > 33 40 Se 0.57812435710339 0.82812435710339 0.92187564289661 78.960 > 33 41 Se 0.17187564289661 0.17187564289661 0.17187564289661 78.960 > 41 42 Se 0.67187564289661 0.17187564289661 0.17187564289661 78.960 > 41 43 Se 0.17187564289661 0.67187564289661 0.17187564289661 78.960 > 41 44 Se 0.67187564289661 0.67187564289661 0.17187564289661 78.960 > 41 45 Se 0.17187564289661 0.17187564289661 0.67187564289661 78.960 > 41 46 Se 0.67187564289661 0.17187564289661 0.67187564289661 78.960 > 41 47 Se 0.17187564289661 0.67187564289661 0.67187564289661 78.960 > 41 48 Se 0.67187564289661 0.67187564289661 0.67187564289661 78.960 > 41 49 Se 0.32812435710339 0.42187564289661 0.07812435710339 78.960 > 49 50 Se 0.82812435710339 0.42187564289661 0.07812435710339 78.960 > 49 51 Se 0.32812435710339 0.92187564289661 0.07812435710339 78.960 > 49 52 Se 0.82812435710339 0.92187564289661 0.07812435710339 78.960 > 49 53 Se 0.32812435710339 0.42187564289661 0.57812435710339 78.960 > 49 54 Se 0.82812435710339 0.42187564289661 0.57812435710339 78.960 > 49 55 Se 0.32812435710339 0.92187564289661 0.57812435710339 78.960 > 49 56 Se 0.82812435710339 0.92187564289661 0.57812435710339 78.960 > 49 57 Se 0.42187564289661 0.07812435710339 0.32812435710339 78.960 > 57 58 Se 0.92187564289661 0.07812435710339 0.32812435710339 78.960 > 57 59 Se 0.42187564289661 0.57812435710339 0.32812435710339 78.960 > 57 60 Se 0.92187564289661 0.57812435710339 0.32812435710339 78.960 > 57 61 Se 0.42187564289661 0.07812435710339 0.82812435710339 78.960 > 57 62 Se 0.92187564289661 0.07812435710339 0.82812435710339 78.960 > 57 63 Se 0.42187564289661 0.57812435710339 0.82812435710339 78.960 > 57 64 Se 0.92187564289661 0.57812435710339 0.82812435710339 78.960 > 57 65 O 0.07542309082647 0.42457690917353 0.17457690917353 15.999 > 65 66 O 0.57542309082647 0.42457690917353 0.17457690917353 15.999 > 65 67 O 0.07542309082647 0.92457690917353 0.17457690917353 15.999 > 65 68 O 0.57542309082647 0.92457690917353 0.17457690917353 15.999 > 65 69 O 0.07542309082647 0.42457690917353 0.67457690917353 15.999 > 65 70 O 0.57542309082647 0.42457690917353 0.67457690917353 15.999 > 65 71 O 0.07542309082647 0.92457690917353 0.67457690917353 15.999 > 65 72 O 0.57542309082647 0.92457690917353 0.67457690917353 15.999 > 65 73 O 0.17457690917353 0.07542309082647 0.42457690917353 15.999 > 73 74 O 0.67457690917353 0.07542309082647 0.42457690917353 15.999 > 73 75 O 0.17457690917353 0.57542309082647 0.42457690917353 15.999 > 73 76 O 0.67457690917353 0.57542309082647 0.42457690917353 15.999 > 73 77 O 0.17457690917353 0.07542309082647 0.92457690917353 15.999 > 73 78 O 0.67457690917353 0.07542309082647 0.92457690917353 15.999 > 73 79 O 0.17457690917353 0.57542309082647 0.92457690917353 15.999 > 73 80 O 0.67457690917353 0.57542309082647 0.92457690917353 15.999 > 73 81 O 0.32542309082647 0.32542309082647 0.32542309082647 15.999 > 81 82 O 0.82542309082647 0.32542309082647 0.32542309082647 15.999 > 81 83 O 0.32542309082647 0.82542309082647 0.32542309082647 15.999 > 81 84 O 0.82542309082647 0.82542309082647 0.32542309082647 15.999 > 81 85 O 0.32542309082647 0.32542309082647 0.82542309082647 15.999 > 81 86 O 0.82542309082647 0.32542309082647 0.82542309082647 15.999 > 81 87 O 0.32542309082647 0.82542309082647 0.82542309082647 15.999 > 81 88 O 0.82542309082647 0.82542309082647 0.82542309082647 15.999 > 81 89 O 0.42457690917353 0.17457690917353 0.07542309082647 15.999 > 89 90 O 0.92457690917353 0.17457690917353 0.07542309082647 15.999 > 89 91 O 0.42457690917353 0.67457690917353 0.07542309082647 15.999 > 89 92 O 0.92457690917353 0.67457690917353 0.07542309082647 15.999 > 89 93 O 0.42457690917353 0.17457690917353 0.57542309082647 15.999 > 89 94 O 0.92457690917353 0.17457690917353 0.57542309082647 15.999 > 89 95 O 0.42457690917353 0.67457690917353 0.57542309082647 15.999 > 89 96 O 0.92457690917353 0.67457690917353 0.57542309082647 15.999 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 -------------------------- Born effective charges -------------------------- 1 Zr 5.2283230 -0.3177402 -0.1130403 -0.1130403 5.2283230 -0.3177402 -0.3177402 -0.1130403 5.2283230 2 Zr 5.2283230 -0.3177402 0.1130403 -0.1130403 5.2283230 0.3177402 0.3177402 0.1130403 5.2283230 3 Zr 5.2283230 0.3177402 0.1130403 0.1130403 5.2283230 -0.3177402 0.3177402 -0.1130403 5.2283230 4 Zr 5.2283230 0.3177402 -0.1130403 0.1130403 5.2283230 0.3177402 -0.3177402 0.1130403 5.2283230 5 Se -1.9524848 -0.0517271 -0.1922087 0.1922087 -1.9524848 0.0517271 0.0517271 -0.1922087 -1.9524848 6 Se -1.9524848 -0.0517271 0.1922087 0.1922087 -1.9524848 -0.0517271 -0.0517271 0.1922087 -1.9524848 7 Se -1.9524848 0.0517271 0.1922087 -0.1922087 -1.9524848 0.0517271 -0.0517271 -0.1922087 -1.9524848 8 Se -1.9524848 0.0517271 -0.1922087 -0.1922087 -1.9524848 -0.0517271 0.0517271 0.1922087 -1.9524848 9 O -3.2758382 -0.6382410 -0.5917921 -0.5917921 -3.2758382 0.6382410 -0.6382410 0.5917921 -3.2758382 10 O -3.2758382 -0.6382410 0.5917921 -0.5917921 -3.2758382 -0.6382410 0.6382410 -0.5917921 -3.2758382 11 O -3.2758382 0.6382410 0.5917921 0.5917921 -3.2758382 0.6382410 0.6382410 0.5917921 -3.2758382 12 O -3.2758382 0.6382410 -0.5917921 0.5917921 -3.2758382 -0.6382410 -0.6382410 -0.5917921 -3.2758382 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 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: -0.00000026 (yyy) -0.00000026 (yyy) -0.00000026 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000012 (xz) -0.00000012 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:56:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:56:01]------------------------- 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: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.799310610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.799310610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.799310610000000 Atomic positions (fractional): 1 Zr 0.07836352095612 0.07836352095612 0.07836352095612 91.224 2 Zr 0.42163647904388 0.92163647904388 0.57836352095612 91.224 3 Zr 0.57836352095612 0.42163647904388 0.92163647904388 91.224 4 Zr 0.92163647904388 0.57836352095612 0.42163647904388 91.224 5 Se 0.15624871420677 0.65624871420677 0.84375128579323 78.960 6 Se 0.34375128579323 0.34375128579323 0.34375128579323 78.960 7 Se 0.65624871420677 0.84375128579323 0.15624871420677 78.960 8 Se 0.84375128579323 0.15624871420677 0.65624871420677 78.960 9 O 0.15084618165295 0.84915381834705 0.34915381834705 15.999 10 O 0.34915381834705 0.15084618165295 0.84915381834705 15.999 11 O 0.65084618165295 0.65084618165295 0.65084618165295 15.999 12 O 0.84915381834705 0.34915381834705 0.15084618165295 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.598621220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.598621220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.598621220000000 Atomic positions (fractional): 1 Zr 0.03918176047806 0.03918176047806 0.03918176047806 91.224 > 1 2 Zr 0.53918176047806 0.03918176047806 0.03918176047806 91.224 > 1 3 Zr 0.03918176047806 0.53918176047806 0.03918176047806 91.224 > 1 4 Zr 0.53918176047806 0.53918176047806 0.03918176047806 91.224 > 1 5 Zr 0.03918176047806 0.03918176047806 0.53918176047806 91.224 > 1 6 Zr 0.53918176047806 0.03918176047806 0.53918176047806 91.224 > 1 7 Zr 0.03918176047806 0.53918176047806 0.53918176047806 91.224 > 1 8 Zr 0.53918176047806 0.53918176047806 0.53918176047806 91.224 > 1 9 Zr 0.21081823952194 0.46081823952194 0.28918176047806 91.224 > 9 10 Zr 0.71081823952194 0.46081823952194 0.28918176047806 91.224 > 9 11 Zr 0.21081823952194 0.96081823952194 0.28918176047806 91.224 > 9 12 Zr 0.71081823952194 0.96081823952194 0.28918176047806 91.224 > 9 13 Zr 0.21081823952194 0.46081823952194 0.78918176047806 91.224 > 9 14 Zr 0.71081823952194 0.46081823952194 0.78918176047806 91.224 > 9 15 Zr 0.21081823952194 0.96081823952194 0.78918176047806 91.224 > 9 16 Zr 0.71081823952194 0.96081823952194 0.78918176047806 91.224 > 9 17 Zr 0.28918176047806 0.21081823952194 0.46081823952194 91.224 > 17 18 Zr 0.78918176047806 0.21081823952194 0.46081823952194 91.224 > 17 19 Zr 0.28918176047806 0.71081823952194 0.46081823952194 91.224 > 17 20 Zr 0.78918176047806 0.71081823952194 0.46081823952194 91.224 > 17 21 Zr 0.28918176047806 0.21081823952194 0.96081823952194 91.224 > 17 22 Zr 0.78918176047806 0.21081823952194 0.96081823952194 91.224 > 17 23 Zr 0.28918176047806 0.71081823952194 0.96081823952194 91.224 > 17 24 Zr 0.78918176047806 0.71081823952194 0.96081823952194 91.224 > 17 25 Zr 0.46081823952194 0.28918176047806 0.21081823952194 91.224 > 25 26 Zr 0.96081823952194 0.28918176047806 0.21081823952194 91.224 > 25 27 Zr 0.46081823952194 0.78918176047806 0.21081823952194 91.224 > 25 28 Zr 0.96081823952194 0.78918176047806 0.21081823952194 91.224 > 25 29 Zr 0.46081823952194 0.28918176047806 0.71081823952194 91.224 > 25 30 Zr 0.96081823952194 0.28918176047806 0.71081823952194 91.224 > 25 31 Zr 0.46081823952194 0.78918176047806 0.71081823952194 91.224 > 25 32 Zr 0.96081823952194 0.78918176047806 0.71081823952194 91.224 > 25 33 Se 0.07812435710339 0.32812435710339 0.42187564289661 78.960 > 33 34 Se 0.57812435710339 0.32812435710339 0.42187564289661 78.960 > 33 35 Se 0.07812435710339 0.82812435710339 0.42187564289661 78.960 > 33 36 Se 0.57812435710339 0.82812435710339 0.42187564289661 78.960 > 33 37 Se 0.07812435710339 0.32812435710339 0.92187564289661 78.960 > 33 38 Se 0.57812435710339 0.32812435710339 0.92187564289661 78.960 > 33 39 Se 0.07812435710339 0.82812435710339 0.92187564289661 78.960 > 33 40 Se 0.57812435710339 0.82812435710339 0.92187564289661 78.960 > 33 41 Se 0.17187564289661 0.17187564289661 0.17187564289661 78.960 > 41 42 Se 0.67187564289661 0.17187564289661 0.17187564289661 78.960 > 41 43 Se 0.17187564289661 0.67187564289661 0.17187564289661 78.960 > 41 44 Se 0.67187564289661 0.67187564289661 0.17187564289661 78.960 > 41 45 Se 0.17187564289661 0.17187564289661 0.67187564289661 78.960 > 41 46 Se 0.67187564289661 0.17187564289661 0.67187564289661 78.960 > 41 47 Se 0.17187564289661 0.67187564289661 0.67187564289661 78.960 > 41 48 Se 0.67187564289661 0.67187564289661 0.67187564289661 78.960 > 41 49 Se 0.32812435710339 0.42187564289661 0.07812435710339 78.960 > 49 50 Se 0.82812435710339 0.42187564289661 0.07812435710339 78.960 > 49 51 Se 0.32812435710339 0.92187564289661 0.07812435710339 78.960 > 49 52 Se 0.82812435710339 0.92187564289661 0.07812435710339 78.960 > 49 53 Se 0.32812435710339 0.42187564289661 0.57812435710339 78.960 > 49 54 Se 0.82812435710339 0.42187564289661 0.57812435710339 78.960 > 49 55 Se 0.32812435710339 0.92187564289661 0.57812435710339 78.960 > 49 56 Se 0.82812435710339 0.92187564289661 0.57812435710339 78.960 > 49 57 Se 0.42187564289661 0.07812435710339 0.32812435710339 78.960 > 57 58 Se 0.92187564289661 0.07812435710339 0.32812435710339 78.960 > 57 59 Se 0.42187564289661 0.57812435710339 0.32812435710339 78.960 > 57 60 Se 0.92187564289661 0.57812435710339 0.32812435710339 78.960 > 57 61 Se 0.42187564289661 0.07812435710339 0.82812435710339 78.960 > 57 62 Se 0.92187564289661 0.07812435710339 0.82812435710339 78.960 > 57 63 Se 0.42187564289661 0.57812435710339 0.82812435710339 78.960 > 57 64 Se 0.92187564289661 0.57812435710339 0.82812435710339 78.960 > 57 65 O 0.07542309082647 0.42457690917353 0.17457690917353 15.999 > 65 66 O 0.57542309082647 0.42457690917353 0.17457690917353 15.999 > 65 67 O 0.07542309082647 0.92457690917353 0.17457690917353 15.999 > 65 68 O 0.57542309082647 0.92457690917353 0.17457690917353 15.999 > 65 69 O 0.07542309082647 0.42457690917353 0.67457690917353 15.999 > 65 70 O 0.57542309082647 0.42457690917353 0.67457690917353 15.999 > 65 71 O 0.07542309082647 0.92457690917353 0.67457690917353 15.999 > 65 72 O 0.57542309082647 0.92457690917353 0.67457690917353 15.999 > 65 73 O 0.17457690917353 0.07542309082647 0.42457690917353 15.999 > 73 74 O 0.67457690917353 0.07542309082647 0.42457690917353 15.999 > 73 75 O 0.17457690917353 0.57542309082647 0.42457690917353 15.999 > 73 76 O 0.67457690917353 0.57542309082647 0.42457690917353 15.999 > 73 77 O 0.17457690917353 0.07542309082647 0.92457690917353 15.999 > 73 78 O 0.67457690917353 0.07542309082647 0.92457690917353 15.999 > 73 79 O 0.17457690917353 0.57542309082647 0.92457690917353 15.999 > 73 80 O 0.67457690917353 0.57542309082647 0.92457690917353 15.999 > 73 81 O 0.32542309082647 0.32542309082647 0.32542309082647 15.999 > 81 82 O 0.82542309082647 0.32542309082647 0.32542309082647 15.999 > 81 83 O 0.32542309082647 0.82542309082647 0.32542309082647 15.999 > 81 84 O 0.82542309082647 0.82542309082647 0.32542309082647 15.999 > 81 85 O 0.32542309082647 0.32542309082647 0.82542309082647 15.999 > 81 86 O 0.82542309082647 0.32542309082647 0.82542309082647 15.999 > 81 87 O 0.32542309082647 0.82542309082647 0.82542309082647 15.999 > 81 88 O 0.82542309082647 0.82542309082647 0.82542309082647 15.999 > 81 89 O 0.42457690917353 0.17457690917353 0.07542309082647 15.999 > 89 90 O 0.92457690917353 0.17457690917353 0.07542309082647 15.999 > 89 91 O 0.42457690917353 0.67457690917353 0.07542309082647 15.999 > 89 92 O 0.92457690917353 0.67457690917353 0.07542309082647 15.999 > 89 93 O 0.42457690917353 0.17457690917353 0.57542309082647 15.999 > 89 94 O 0.92457690917353 0.17457690917353 0.57542309082647 15.999 > 89 95 O 0.42457690917353 0.67457690917353 0.57542309082647 15.999 > 89 96 O 0.92457690917353 0.67457690917353 0.57542309082647 15.999 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 0.0000000 0.0000000 0.0000000 9.4795559 -------------------------- Born effective charges -------------------------- 1 Zr 5.2283230 -0.3177402 -0.1130403 -0.1130403 5.2283230 -0.3177402 -0.3177402 -0.1130403 5.2283230 2 Zr 5.2283230 -0.3177402 0.1130403 -0.1130403 5.2283230 0.3177402 0.3177402 0.1130403 5.2283230 3 Zr 5.2283230 0.3177402 0.1130403 0.1130403 5.2283230 -0.3177402 0.3177402 -0.1130403 5.2283230 4 Zr 5.2283230 0.3177402 -0.1130403 0.1130403 5.2283230 0.3177402 -0.3177402 0.1130403 5.2283230 5 Se -1.9524848 -0.0517271 -0.1922087 0.1922087 -1.9524848 0.0517271 0.0517271 -0.1922087 -1.9524848 6 Se -1.9524848 -0.0517271 0.1922087 0.1922087 -1.9524848 -0.0517271 -0.0517271 0.1922087 -1.9524848 7 Se -1.9524848 0.0517271 0.1922087 -0.1922087 -1.9524848 0.0517271 -0.0517271 -0.1922087 -1.9524848 8 Se -1.9524848 0.0517271 -0.1922087 -0.1922087 -1.9524848 -0.0517271 0.0517271 0.1922087 -1.9524848 9 O -3.2758382 -0.6382410 -0.5917921 -0.5917921 -3.2758382 0.6382410 -0.6382410 0.5917921 -3.2758382 10 O -3.2758382 -0.6382410 0.5917921 -0.5917921 -3.2758382 -0.6382410 0.6382410 -0.5917921 -3.2758382 11 O -3.2758382 0.6382410 0.5917921 0.5917921 -3.2758382 0.6382410 0.6382410 0.5917921 -3.2758382 12 O -3.2758382 0.6382410 -0.5917921 0.5917921 -3.2758382 -0.6382410 -0.6382410 -0.5917921 -3.2758382 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000026 (yyy) -0.00000026 (yyy) -0.00000026 (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: 0.72, Number of G-points: 305, Lambda: 0.23 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: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-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 3.940 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 13.768 ( 0.000 0.000 0.000) 0.000 13.768 ( 0.000 0.000 0.000) 0.000 13.970 ( 0.000 0.000 0.000) 0.000 13.970 ( 0.000 0.000 0.000) 0.000 13.970 ( 0.000 0.000 0.000) 0.000 15.881 ( 0.000 0.000 0.000) 0.000 15.881 ( 0.000 0.000 0.000) 0.000 15.881 ( 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: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 31.109 0.000 0.000) 31.109 0.621 ( 29.578 0.000 0.000) 29.578 1.023 ( 52.171 0.000 0.000) 52.171 3.825 ( -10.794 0.000 0.000) 10.794 3.897 ( -5.880 0.000 0.000) 5.880 4.189 ( -5.560 0.000 0.000) 5.560 4.275 ( -6.973 0.000 0.000) 6.973 4.374 ( -1.684 0.000 0.000) 1.684 4.462 ( 3.610 0.000 0.000) 3.610 4.620 ( -0.205 0.000 0.000) 0.205 4.674 ( 4.185 0.000 0.000) 4.185 4.857 ( -3.609 0.000 0.000) 3.609 4.938 ( 2.940 0.000 0.000) 2.940 4.967 ( 4.900 0.000 0.000) 4.900 5.028 ( 2.032 0.000 0.000) 2.032 5.080 ( 1.943 0.000 0.000) 1.943 5.433 ( 4.261 0.000 0.000) 4.261 6.254 ( 2.494 0.000 0.000) 2.494 6.531 ( -8.963 0.000 0.000) 8.963 6.781 ( 4.208 0.000 0.000) 4.208 7.185 ( 2.063 0.000 0.000) 2.063 7.328 ( -6.691 0.000 0.000) 6.691 7.468 ( 5.563 0.000 0.000) 5.563 7.617 ( 0.903 0.000 0.000) 0.903 8.164 ( 2.730 0.000 0.000) 2.730 9.259 ( -10.238 0.000 0.000) 10.238 9.540 ( -3.128 0.000 0.000) 3.128 9.578 ( 5.211 0.000 0.000) 5.211 13.770 ( 0.214 0.000 0.000) 0.214 13.779 ( 1.049 0.000 0.000) 1.049 13.960 ( -1.023 0.000 0.000) 1.023 13.971 ( 0.046 0.000 0.000) 0.046 15.451 ( 1.078 0.000 0.000) 1.078 15.771 ( -5.206 0.000 0.000) 5.206 15.991 ( 5.474 0.000 0.000) 5.474 17.123 ( -5.093 0.000 0.000) 5.093 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 30.743 0.000 0.000) 30.743 1.171 ( 27.692 0.000 0.000) 27.692 1.962 ( 44.118 0.000 0.000) 44.118 3.585 ( -13.211 0.000 0.000) 13.211 3.687 ( -14.304 0.000 0.000) 14.304 4.119 ( -2.248 0.000 0.000) 2.248 4.135 ( -6.867 0.000 0.000) 6.867 4.337 ( -1.666 0.000 0.000) 1.666 4.537 ( 4.449 0.000 0.000) 4.449 4.637 ( 2.096 0.000 0.000) 2.096 4.740 ( 1.896 0.000 0.000) 1.896 4.776 ( -4.174 0.000 0.000) 4.174 5.001 ( 3.400 0.000 0.000) 3.400 5.040 ( 1.514 0.000 0.000) 1.514 5.089 ( 3.037 0.000 0.000) 3.037 5.104 ( 1.105 0.000 0.000) 1.105 5.514 ( 3.698 0.000 0.000) 3.698 6.341 ( 6.637 0.000 0.000) 6.637 6.343 ( -10.838 0.000 0.000) 10.838 6.860 ( 4.351 0.000 0.000) 4.351 7.159 ( -10.103 0.000 0.000) 10.103 7.244 ( 4.162 0.000 0.000) 4.162 7.582 ( 5.470 0.000 0.000) 5.470 7.631 ( 0.159 0.000 0.000) 0.159 8.235 ( 4.520 0.000 0.000) 4.520 9.060 ( -10.421 0.000 0.000) 10.421 9.470 ( -3.612 0.000 0.000) 3.612 9.636 ( 0.768 0.000 0.000) 0.768 13.777 ( 0.529 0.000 0.000) 0.529 13.807 ( 1.927 0.000 0.000) 1.927 13.931 ( -1.870 0.000 0.000) 1.870 13.969 ( -0.230 0.000 0.000) 0.230 15.481 ( 1.943 0.000 0.000) 1.943 15.689 ( -3.298 0.000 0.000) 3.298 16.091 ( 5.140 0.000 0.000) 5.140 16.983 ( -9.256 0.000 0.000) 9.256 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 25.108 0.000 0.000) 25.108 1.717 ( 29.788 0.000 0.000) 29.788 2.564 ( 12.851 0.000 0.000) 12.851 3.255 ( -21.871 0.000 0.000) 21.871 3.594 ( 11.196 0.000 0.000) 11.196 4.033 ( -3.505 0.000 0.000) 3.505 4.078 ( -2.223 0.000 0.000) 2.223 4.315 ( -0.909 0.000 0.000) 0.909 4.618 ( 2.991 0.000 0.000) 2.991 4.688 ( 2.656 0.000 0.000) 2.656 4.712 ( -2.331 0.000 0.000) 2.331 4.758 ( 1.547 0.000 0.000) 1.547 5.013 ( -4.143 0.000 0.000) 4.143 5.063 ( 2.897 0.000 0.000) 2.897 5.101 ( -3.580 0.000 0.000) 3.580 5.120 ( 1.002 0.000 0.000) 1.002 5.581 ( 3.836 0.000 0.000) 3.836 6.110 ( -13.287 0.000 0.000) 13.287 6.491 ( 8.393 0.000 0.000) 8.393 6.904 ( -4.374 0.000 0.000) 4.374 7.036 ( 2.989 0.000 0.000) 2.989 7.338 ( 5.065 0.000 0.000) 5.065 7.604 ( -3.174 0.000 0.000) 3.174 7.652 ( 1.461 0.000 0.000) 1.461 8.339 ( 6.535 0.000 0.000) 6.535 8.862 ( -10.220 0.000 0.000) 10.220 9.425 ( -0.634 0.000 0.000) 0.634 9.611 ( -3.114 0.000 0.000) 3.114 13.791 ( 0.974 0.000 0.000) 0.974 13.850 ( 2.403 0.000 0.000) 2.403 13.891 ( -2.239 0.000 0.000) 2.239 13.959 ( -0.883 0.000 0.000) 0.883 15.523 ( 2.419 0.000 0.000) 2.419 15.642 ( -1.798 0.000 0.000) 1.798 16.199 ( 6.466 0.000 0.000) 6.466 16.780 ( -11.632 0.000 0.000) 11.632 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 21.585 0.000 0.000) 21.585 2.273 ( 28.196 0.000 0.000) 28.196 2.486 ( -14.735 0.000 0.000) 14.735 2.793 ( -25.869 0.000 0.000) 25.869 3.983 ( 14.287 0.000 0.000) 14.287 4.002 ( 0.071 0.000 0.000) 0.071 4.057 ( 6.514 0.000 0.000) 6.514 4.275 ( -4.971 0.000 0.000) 4.971 4.650 ( 2.066 0.000 0.000) 2.066 4.685 ( -0.869 0.000 0.000) 0.869 4.728 ( 2.475 0.000 0.000) 2.475 4.840 ( 6.258 0.000 0.000) 6.258 4.871 ( -10.842 0.000 0.000) 10.842 4.973 ( -7.604 0.000 0.000) 7.604 5.108 ( 1.755 0.000 0.000) 1.755 5.128 ( -0.270 0.000 0.000) 0.270 5.681 ( 7.051 0.000 0.000) 7.051 5.861 ( -11.727 0.000 0.000) 11.727 6.644 ( 7.294 0.000 0.000) 7.294 6.776 ( -6.821 0.000 0.000) 6.821 7.193 ( 10.299 0.000 0.000) 10.299 7.365 ( -5.153 0.000 0.000) 5.153 7.566 ( 1.993 0.000 0.000) 1.993 7.634 ( -3.090 0.000 0.000) 3.090 8.487 ( 8.815 0.000 0.000) 8.815 8.669 ( -9.935 0.000 0.000) 9.935 9.451 ( 3.172 0.000 0.000) 3.172 9.532 ( -4.713 0.000 0.000) 4.713 13.815 ( 1.516 0.000 0.000) 1.516 13.849 ( -2.033 0.000 0.000) 2.033 13.896 ( 2.299 0.000 0.000) 2.299 13.935 ( -1.690 0.000 0.000) 1.690 15.570 ( 2.340 0.000 0.000) 2.340 15.610 ( -1.803 0.000 0.000) 1.803 16.349 ( 9.351 0.000 0.000) 9.351 16.553 ( -11.618 0.000 0.000) 11.618 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 17.886 18.356 0.000) 25.629 0.840 ( 21.218 20.809 0.000) 29.720 1.508 ( 37.892 37.958 0.000) 53.634 3.785 ( -6.824 -4.991 0.000) 8.454 3.826 ( -4.064 -6.976 0.000) 8.074 4.074 ( -9.526 -5.637 0.000) 11.069 4.285 ( 0.656 -6.652 0.000) 6.685 4.352 ( -4.085 -2.126 0.000) 4.605 4.424 ( -1.128 1.530 0.000) 1.901 4.634 ( 0.437 0.800 0.000) 0.912 4.691 ( 3.231 2.721 0.000) 4.224 4.868 ( -1.190 -0.754 0.000) 1.409 4.924 ( -0.178 -1.370 0.000) 1.382 5.021 ( 3.391 4.779 0.000) 5.860 5.084 ( 4.114 3.520 0.000) 5.415 5.130 ( 3.806 2.289 0.000) 4.441 5.391 ( 0.153 1.750 0.000) 1.756 6.268 ( 1.856 1.847 0.000) 2.618 6.506 ( -5.567 -3.500 0.000) 6.575 6.843 ( 5.012 1.610 0.000) 5.264 7.144 ( -1.738 -1.037 0.000) 2.024 7.300 ( -4.040 -5.017 0.000) 6.442 7.467 ( 1.917 4.456 0.000) 4.851 7.660 ( 2.934 1.910 0.000) 3.501 8.194 ( 2.964 2.958 0.000) 4.187 9.178 ( -6.890 -7.151 0.000) 9.930 9.520 ( -2.693 -1.725 0.000) 3.198 9.612 ( 2.328 1.581 0.000) 2.814 13.765 ( -0.148 0.269 0.000) 0.307 13.783 ( 0.935 0.494 0.000) 1.057 13.960 ( -0.034 -0.918 0.000) 0.919 13.976 ( -0.143 0.713 0.000) 0.727 15.451 ( 0.738 0.304 0.000) 0.798 15.723 ( -4.023 -3.524 0.000) 5.348 16.032 ( 3.646 3.679 0.000) 5.180 17.090 ( -4.051 -4.090 0.000) 5.756 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 27.991 3.502 0.000) 28.209 1.300 ( 25.275 13.320 0.000) 28.571 2.258 ( 37.066 26.029 0.000) 45.292 3.588 ( -11.746 0.104 0.000) 11.746 3.682 ( -12.406 -0.591 0.000) 12.420 3.940 ( -2.645 -10.744 0.000) 11.065 4.233 ( -5.961 2.082 0.000) 6.314 4.305 ( 0.084 -3.908 0.000) 3.909 4.445 ( 2.970 -5.403 0.000) 6.165 4.649 ( 1.443 1.498 0.000) 2.079 4.746 ( 1.203 1.138 0.000) 1.655 4.837 ( -1.611 1.934 0.000) 2.517 4.923 ( 0.483 -4.320 0.000) 4.347 5.073 ( 2.068 2.144 0.000) 2.978 5.151 ( 1.354 3.872 0.000) 4.102 5.174 ( 1.787 6.535 0.000) 6.775 5.461 ( 5.429 -3.017 0.000) 6.211 6.334 ( 4.648 0.744 0.000) 4.708 6.343 ( -10.163 -0.632 0.000) 10.183 6.916 ( 2.657 3.280 0.000) 4.222 7.129 ( -6.651 -5.006 0.000) 8.324 7.191 ( 0.516 -4.693 0.000) 4.721 7.535 ( 3.694 2.553 0.000) 4.490 7.720 ( 3.161 3.542 0.000) 4.748 8.268 ( 4.484 3.239 0.000) 5.532 9.027 ( -8.572 -3.338 0.000) 9.199 9.453 ( -3.537 -1.499 0.000) 3.842 9.634 ( -0.302 -0.620 0.000) 0.689 13.774 ( 0.949 0.170 0.000) 0.964 13.810 ( 1.831 0.262 0.000) 1.850 13.950 ( -1.298 0.579 0.000) 1.422 13.967 ( -0.409 0.533 0.000) 0.672 15.482 ( 2.159 -0.330 0.000) 2.184 15.648 ( -3.334 -2.907 0.000) 4.423 16.112 ( 4.645 2.180 0.000) 5.132 16.968 ( -8.453 -2.096 0.000) 8.709 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 27.701 -0.722 0.000) 27.710 1.781 ( 24.594 9.356 0.000) 26.314 2.734 ( 6.779 14.513 0.000) 16.018 3.264 ( -21.642 0.921 0.000) 21.662 3.649 ( 14.674 5.885 0.000) 15.810 3.927 ( 0.626 -7.620 0.000) 7.646 4.126 ( -5.068 1.237 0.000) 5.217 4.308 ( 0.284 -0.566 0.000) 0.633 4.519 ( 3.992 -7.029 0.000) 8.084 4.676 ( 0.793 0.156 0.000) 0.808 4.743 ( -0.469 0.972 0.000) 1.079 4.818 ( -0.315 3.096 0.000) 3.112 4.927 ( -0.707 -5.145 0.000) 5.194 5.105 ( 1.219 2.346 0.000) 2.644 5.147 ( -0.837 3.591 0.000) 3.687 5.174 ( -2.950 5.582 0.000) 6.314 5.562 ( 5.112 -1.318 0.000) 5.279 6.108 ( -13.564 -0.117 0.000) 13.564 6.457 ( 7.258 -1.987 0.000) 7.525 6.899 ( -7.801 -0.872 0.000) 7.850 7.025 ( 2.987 -2.488 0.000) 3.887 7.269 ( 3.907 -7.537 0.000) 8.490 7.585 ( 1.815 4.463 0.000) 4.818 7.762 ( 0.601 5.102 0.000) 5.137 8.366 ( 5.928 2.713 0.000) 6.519 8.854 ( -9.422 -0.939 0.000) 9.468 9.410 ( -0.500 -1.390 0.000) 1.477 9.598 ( -3.357 -1.464 0.000) 3.662 13.798 ( 1.558 0.910 0.000) 1.804 13.850 ( 2.288 0.082 0.000) 2.290 13.916 ( -2.075 1.893 0.000) 2.809 13.957 ( -0.806 0.066 0.000) 0.808 15.524 ( 2.063 -0.465 0.000) 2.114 15.601 ( -1.674 -3.274 0.000) 3.677 16.216 ( 6.414 1.785 0.000) 6.658 16.779 ( -10.927 -0.388 0.000) 10.934 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 20.742 1.007 0.000) 20.766 2.231 ( 19.960 1.490 0.000) 20.015 2.624 ( -9.823 10.025 0.000) 14.035 2.822 ( -23.259 3.203 0.000) 23.479 3.949 ( 3.543 -5.055 0.000) 6.173 4.008 ( 0.421 -0.316 0.000) 0.526 4.108 ( 15.258 6.755 0.000) 16.687 4.300 ( -2.595 3.016 0.000) 3.979 4.583 ( 3.425 -5.485 0.000) 6.467 4.661 ( -2.858 -2.634 0.000) 3.887 4.760 ( 2.508 0.994 0.000) 2.697 4.818 ( -1.342 -1.566 0.000) 2.062 4.905 ( 0.874 2.618 0.000) 2.760 5.024 ( -9.529 5.764 0.000) 11.137 5.133 ( 0.909 2.617 0.000) 2.770 5.146 ( -0.362 1.890 0.000) 1.924 5.673 ( 7.135 -0.478 0.000) 7.151 5.854 ( -11.877 -0.454 0.000) 11.885 6.599 ( 7.337 -3.475 0.000) 8.119 6.741 ( -7.736 -3.172 0.000) 8.361 7.145 ( 7.788 -4.602 0.000) 9.046 7.273 ( -4.124 -7.561 0.000) 8.613 7.641 ( 4.529 7.021 0.000) 8.355 7.730 ( -3.758 6.484 0.000) 7.494 8.501 ( 8.151 1.419 0.000) 8.274 8.672 ( -9.461 0.257 0.000) 9.465 9.438 ( 3.175 -1.277 0.000) 3.422 9.517 ( -4.629 -1.445 0.000) 4.849 13.832 ( 1.938 1.662 0.000) 2.552 13.871 ( -1.866 1.686 0.000) 2.515 13.898 ( 1.924 0.486 0.000) 1.985 13.934 ( -1.606 0.125 0.000) 1.611 15.557 ( 1.324 -1.462 0.000) 1.972 15.577 ( -0.972 -2.914 0.000) 3.072 16.365 ( 9.235 1.621 0.000) 9.376 16.564 ( -11.164 0.934 0.000) 11.203 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 3.338 27.853 0.000) 28.053 1.298 ( 13.606 25.583 0.000) 28.976 2.261 ( 26.210 37.376 0.000) 45.650 3.604 ( 1.919 -12.394 0.000) 12.542 3.658 ( -3.093 -10.407 0.000) 10.857 4.001 ( -11.087 -2.698 0.000) 11.410 4.137 ( 0.248 -7.552 0.000) 7.556 4.292 ( -3.720 -1.701 0.000) 4.090 4.494 ( -3.770 4.520 0.000) 5.886 4.660 ( 2.044 2.243 0.000) 3.035 4.750 ( 1.496 2.112 0.000) 2.588 4.812 ( 1.558 -4.307 0.000) 4.580 4.933 ( -3.620 2.137 0.000) 4.204 5.092 ( -0.194 1.349 0.000) 1.363 5.118 ( 4.865 -0.887 0.000) 4.945 5.157 ( 5.505 2.873 0.000) 6.210 5.490 ( -1.488 5.924 0.000) 6.108 6.309 ( 0.326 -1.142 0.000) 1.188 6.425 ( 2.176 -1.088 0.000) 2.433 6.842 ( 0.188 0.121 0.000) 0.223 7.090 ( -5.705 -7.811 0.000) 9.673 7.244 ( -2.409 2.366 0.000) 3.376 7.577 ( 2.055 4.823 0.000) 5.242 7.688 ( 3.624 1.439 0.000) 3.899 8.267 ( 3.220 4.507 0.000) 5.539 9.022 ( -3.468 -8.693 0.000) 9.359 9.465 ( -1.254 -3.437 0.000) 3.658 9.626 ( -0.817 -0.406 0.000) 0.912 13.777 ( 0.054 0.707 0.000) 0.709 13.804 ( 0.257 1.853 0.000) 1.871 13.935 ( 0.192 -1.688 0.000) 1.699 13.982 ( 0.904 -0.029 0.000) 0.904 15.466 ( -0.908 1.234 0.000) 1.532 15.666 ( -2.191 -2.194 0.000) 3.101 16.114 ( 2.247 4.780 0.000) 5.282 16.966 ( -2.143 -8.542 0.000) 8.807 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 17.248 17.420 0.000) 24.514 1.633 ( 20.042 20.258 0.000) 28.497 2.792 ( 24.547 25.501 0.000) 35.396 3.563 ( -6.669 -4.024 0.000) 7.789 3.654 ( 1.763 -2.728 0.000) 3.248 3.759 ( -9.851 -5.761 0.000) 11.412 4.149 ( 0.093 -8.717 0.000) 8.718 4.225 ( -2.161 -3.109 0.000) 3.786 4.440 ( -1.100 4.365 0.000) 4.501 4.685 ( 0.145 1.218 0.000) 1.227 4.776 ( 0.052 1.423 0.000) 1.424 4.820 ( -0.032 -1.889 0.000) 1.890 4.893 ( -0.114 0.758 0.000) 0.766 5.086 ( 0.038 -1.101 0.000) 1.101 5.208 ( 3.147 0.158 0.000) 3.151 5.259 ( 4.241 2.527 0.000) 4.937 5.491 ( 2.108 5.912 0.000) 6.277 6.300 ( -4.841 -3.658 0.000) 6.068 6.408 ( 0.004 6.839 0.000) 6.839 6.904 ( 4.752 -4.860 0.000) 6.797 6.979 ( -5.576 -9.290 0.000) 10.835 7.137 ( -6.698 0.695 0.000) 6.734 7.653 ( 4.423 6.573 0.000) 7.922 7.755 ( 3.468 0.833 0.000) 3.567 8.345 ( 4.501 4.475 0.000) 6.347 8.940 ( -5.123 -5.543 0.000) 7.548 9.417 ( -3.044 -2.162 0.000) 3.734 9.605 ( -1.696 -2.420 0.000) 2.955 13.789 ( 1.247 0.998 0.000) 1.597 13.823 ( 1.562 1.356 0.000) 2.069 13.936 ( -0.143 -1.260 0.000) 1.268 13.992 ( 0.061 1.152 0.000) 1.154 15.462 ( 0.526 -1.137 0.000) 1.253 15.616 ( -2.746 -0.598 0.000) 2.811 16.173 ( 3.927 4.154 0.000) 5.716 16.891 ( -5.724 -5.889 0.000) 8.212 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 23.134 8.359 0.000) 24.598 2.030 ( 20.614 15.892 0.000) 26.029 2.983 ( -5.329 8.744 0.000) 10.240 3.295 ( -18.955 2.428 0.000) 19.110 3.720 ( 5.027 -6.542 0.000) 8.250 3.865 ( 18.093 7.977 0.000) 19.773 4.086 ( -4.050 -4.489 0.000) 6.046 4.267 ( 4.910 -4.677 0.000) 6.781 4.452 ( 1.871 2.808 0.000) 3.374 4.656 ( -3.219 -3.709 0.000) 4.911 4.759 ( -0.817 0.888 0.000) 1.207 4.818 ( -0.550 -0.354 0.000) 0.654 4.918 ( 2.238 3.216 0.000) 3.918 5.105 ( 2.063 -1.712 0.000) 2.681 5.227 ( -0.742 3.045 0.000) 3.134 5.289 ( -1.488 4.878 0.000) 5.100 5.568 ( 5.260 2.817 0.000) 5.967 6.111 ( -12.819 0.442 0.000) 12.826 6.464 ( 4.290 3.385 0.000) 5.465 6.838 ( -8.985 -6.285 0.000) 10.965 6.964 ( 2.229 -2.775 0.000) 3.559 7.100 ( 2.144 -8.392 0.000) 8.662 7.719 ( 2.613 7.040 0.000) 7.509 7.813 ( 2.034 0.423 0.000) 2.078 8.434 ( 4.876 4.043 0.000) 6.334 8.822 ( -7.137 -2.433 0.000) 7.541 9.380 ( -0.314 -1.599 0.000) 1.629 9.555 ( -3.427 -2.879 0.000) 4.476 13.822 ( 2.024 0.978 0.000) 2.247 13.860 ( 2.152 1.203 0.000) 2.466 13.928 ( -0.636 -0.279 0.000) 0.694 13.985 ( -0.850 2.344 0.000) 2.493 15.480 ( 1.146 -3.216 0.000) 3.414 15.568 ( -2.192 -0.500 0.000) 2.249 16.269 ( 6.145 3.737 0.000) 7.192 16.754 ( -8.390 -2.425 0.000) 8.733 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 21.198 4.066 0.000) 21.584 2.365 ( 9.744 10.266 0.000) 14.154 2.782 ( -8.526 5.879 0.000) 10.357 2.931 ( -17.671 7.947 0.000) 19.376 3.817 ( 5.525 -8.355 0.000) 10.017 3.932 ( -6.051 -6.699 0.000) 9.027 4.297 ( 15.146 7.923 0.000) 17.093 4.366 ( 4.286 2.113 0.000) 4.779 4.484 ( 1.327 -1.238 0.000) 1.815 4.568 ( -5.744 -6.238 0.000) 8.479 4.765 ( 1.470 0.310 0.000) 1.502 4.797 ( -1.462 -0.310 0.000) 1.495 4.988 ( 6.097 6.048 0.000) 8.589 5.134 ( -3.578 3.484 0.000) 4.994 5.186 ( -1.354 3.925 0.000) 4.152 5.223 ( -3.052 5.110 0.000) 5.952 5.682 ( 7.023 1.807 0.000) 7.252 5.861 ( -11.934 1.568 0.000) 12.036 6.556 ( 5.359 -0.285 0.000) 5.366 6.676 ( -7.378 -3.178 0.000) 8.034 7.037 ( 4.961 -6.176 0.000) 7.922 7.113 ( -1.893 -8.786 0.000) 8.988 7.769 ( 2.872 5.080 0.000) 5.836 7.817 ( -1.554 2.115 0.000) 2.624 8.539 ( 6.331 2.466 0.000) 6.795 8.676 ( -7.732 0.135 0.000) 7.733 9.408 ( 2.990 -1.688 0.000) 3.434 9.480 ( -4.170 -2.310 0.000) 4.767 13.860 ( 1.882 0.570 0.000) 1.966 13.886 ( -0.316 0.072 0.000) 0.324 13.926 ( 1.257 2.288 0.000) 2.610 13.960 ( -1.705 2.795 0.000) 3.274 15.503 ( 1.325 -3.364 0.000) 3.616 15.532 ( -1.654 -1.941 0.000) 2.550 16.409 ( 8.373 2.812 0.000) 8.833 16.581 ( -9.309 0.697 0.000) 9.335 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -0.225 26.664 0.000) 26.665 1.794 ( 9.363 25.842 0.000) 27.486 2.749 ( 15.968 7.330 0.000) 17.570 3.290 ( 3.675 -20.197 0.000) 20.529 3.623 ( 2.791 12.357 0.000) 12.668 3.958 ( -10.323 -1.959 0.000) 10.508 4.024 ( -0.920 -3.326 0.000) 3.451 4.301 ( -2.484 1.933 0.000) 3.148 4.588 ( -2.330 4.704 0.000) 5.250 4.695 ( -1.374 -1.664 0.000) 2.158 4.721 ( 3.137 -0.388 0.000) 3.160 4.791 ( 2.657 1.076 0.000) 2.867 4.970 ( -3.633 0.682 0.000) 3.696 5.068 ( 0.081 -2.034 0.000) 2.035 5.104 ( -0.090 -1.498 0.000) 1.500 5.170 ( 5.514 -2.672 0.000) 6.127 5.592 ( 1.089 5.277 0.000) 5.388 6.147 ( 3.035 -12.203 0.000) 12.575 6.531 ( 3.659 7.917 0.000) 8.721 6.858 ( -4.088 -1.625 0.000) 4.399 6.956 ( -6.744 -0.847 0.000) 6.797 7.315 ( -4.460 3.065 0.000) 5.412 7.611 ( 3.422 -0.601 0.000) 3.474 7.718 ( 4.247 0.947 0.000) 4.351 8.368 ( 2.825 6.146 0.000) 6.764 8.852 ( -1.055 -9.086 0.000) 9.147 9.417 ( -0.988 -0.940 0.000) 1.364 9.590 ( -2.010 -3.289 0.000) 3.855 13.792 ( 0.185 0.913 0.000) 0.932 13.845 ( -0.096 1.841 0.000) 1.843 13.902 ( 0.834 -1.305 0.000) 1.549 13.975 ( 1.387 -0.792 0.000) 1.597 15.500 ( -2.057 2.286 0.000) 3.075 15.634 ( -0.983 -1.502 0.000) 1.795 16.219 ( 1.975 6.395 0.000) 6.693 16.776 ( -0.549 -10.954 0.000) 10.968 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 8.566 22.946 0.000) 24.493 2.040 ( 15.504 21.368 0.000) 26.400 3.021 ( 8.863 -3.981 0.000) 9.716 3.382 ( 4.064 -14.462 0.000) 15.022 3.654 ( -4.539 2.203 0.000) 5.046 3.787 ( -0.264 7.007 0.000) 7.012 4.018 ( 0.232 -0.927 0.000) 0.955 4.242 ( -1.490 5.638 0.000) 5.832 4.556 ( -0.864 5.951 0.000) 6.014 4.641 ( -3.737 -3.901 0.000) 5.402 4.790 ( 1.464 -0.103 0.000) 1.468 4.846 ( 3.408 4.100 0.000) 5.332 4.912 ( -0.718 0.577 0.000) 0.921 5.048 ( -1.265 -2.174 0.000) 2.515 5.144 ( 3.600 -5.722 0.000) 6.760 5.281 ( 5.280 -1.779 0.000) 5.571 5.621 ( 1.911 7.294 0.000) 7.540 6.184 ( -0.241 -8.654 0.000) 8.658 6.592 ( 1.416 11.000 0.000) 11.091 6.805 ( 0.292 -3.915 0.000) 3.926 6.819 ( -7.070 -5.781 0.000) 9.133 7.175 ( -8.818 1.432 0.000) 8.933 7.704 ( 5.010 -0.409 0.000) 5.027 7.787 ( 2.724 1.669 0.000) 3.194 8.436 ( 3.981 5.238 0.000) 6.579 8.822 ( -2.150 -6.643 0.000) 6.982 9.385 ( -2.063 -0.670 0.000) 2.170 9.545 ( -2.546 -3.751 0.000) 4.534 13.804 ( 1.074 0.704 0.000) 1.284 13.854 ( 0.977 0.911 0.000) 1.336 13.919 ( 1.011 0.255 0.000) 1.043 14.003 ( 1.380 -0.076 0.000) 1.382 15.461 ( -1.675 1.230 0.000) 2.078 15.603 ( -2.224 -1.222 0.000) 2.538 16.272 ( 3.572 6.201 0.000) 7.156 16.751 ( -2.299 -8.481 0.000) 8.787 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 16.002 16.184 0.000) 22.759 2.358 ( 16.744 17.209 0.000) 24.011 3.029 ( -7.588 -3.528 0.000) 8.368 3.310 ( -11.131 -2.900 0.000) 11.502 3.578 ( 1.345 -5.368 0.000) 5.534 3.940 ( 11.028 -8.298 0.000) 13.802 3.962 ( -6.568 -0.537 0.000) 6.590 4.352 ( 11.966 13.252 0.000) 17.855 4.503 ( -6.010 -5.802 0.000) 8.353 4.601 ( 0.612 6.082 0.000) 6.113 4.780 ( -0.883 1.256 0.000) 1.536 4.851 ( -1.551 2.736 0.000) 3.145 4.998 ( 6.244 5.231 0.000) 8.146 5.056 ( 3.477 -2.961 0.000) 4.567 5.216 ( 3.194 -4.215 0.000) 5.288 5.346 ( 1.016 0.916 0.000) 1.367 5.667 ( 2.991 6.860 0.000) 7.483 6.108 ( -7.858 -1.823 0.000) 8.067 6.593 ( -0.323 9.500 0.000) 9.506 6.696 ( -5.472 -6.876 0.000) 8.788 6.861 ( 3.855 -7.379 0.000) 8.325 7.025 ( -5.661 -0.422 0.000) 5.676 7.779 ( 2.697 -1.408 0.000) 3.042 7.819 ( 0.634 1.107 0.000) 1.276 8.512 ( 3.865 4.114 0.000) 5.645 8.763 ( -4.076 -3.679 0.000) 5.491 9.359 ( -0.192 -0.277 0.000) 0.337 9.493 ( -2.898 -3.497 0.000) 4.542 13.831 ( 1.585 0.254 0.000) 1.605 13.874 ( 0.805 -0.503 0.000) 0.949 13.944 ( 1.742 2.428 0.000) 2.988 14.022 ( 0.424 1.238 0.000) 1.309 15.442 ( -0.228 -0.415 0.000) 0.474 15.551 ( -3.007 -1.525 0.000) 3.372 16.357 ( 5.225 5.347 0.000) 7.476 16.686 ( -4.433 -4.554 0.000) 6.356 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 18.338 10.422 0.000) 21.093 2.589 ( -0.776 12.529 0.000) 12.553 2.861 ( -0.269 1.713 0.000) 1.734 3.063 ( -13.784 3.821 0.000) 14.304 3.663 ( 6.622 -6.127 0.000) 9.021 3.810 ( -8.358 -3.763 0.000) 9.166 4.152 ( 10.818 -13.190 0.000) 17.059 4.347 ( -9.376 -11.598 0.000) 14.914 4.559 ( 6.682 9.429 0.000) 11.557 4.615 ( -0.233 6.812 0.000) 6.816 4.783 ( 1.176 1.713 0.000) 2.078 4.815 ( -1.961 2.102 0.000) 2.875 5.117 ( 7.136 5.754 0.000) 9.166 5.177 ( 5.851 3.139 0.000) 6.640 5.240 ( -0.480 0.599 0.000) 0.768 5.314 ( -4.176 3.941 0.000) 5.742 5.747 ( 5.979 4.813 0.000) 7.676 5.914 ( -10.888 3.368 0.000) 11.397 6.589 ( 0.170 2.859 0.000) 2.864 6.615 ( -2.795 -3.473 0.000) 4.458 6.922 ( 2.770 -5.690 0.000) 6.328 6.967 ( -1.731 -4.954 0.000) 5.248 7.810 ( 0.795 -1.293 0.000) 1.517 7.820 ( -0.305 -0.737 0.000) 0.798 8.587 ( 4.148 2.379 0.000) 4.782 8.674 ( -4.848 -0.402 0.000) 4.865 9.381 ( 2.262 -0.931 0.000) 2.446 9.435 ( -3.083 -2.282 0.000) 3.836 13.859 ( 1.311 -0.275 0.000) 1.339 13.877 ( -0.448 -0.793 0.000) 0.911 13.984 ( 2.116 3.217 0.000) 3.851 14.016 ( -1.048 2.535 0.000) 2.743 15.454 ( 1.435 -1.605 0.000) 2.153 15.495 ( -2.710 -1.895 0.000) 3.307 16.468 ( 6.172 3.168 0.000) 6.938 16.585 ( -5.892 -0.339 0.000) 5.902 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 0.239 20.751 0.000) 20.753 2.251 ( 2.173 17.524 0.000) 17.658 2.648 ( 12.083 -7.839 0.000) 14.403 2.870 ( 7.741 -22.461 0.000) 23.757 3.885 ( -7.577 4.478 0.000) 8.802 3.922 ( -8.051 -1.600 0.000) 8.209 4.127 ( 5.975 15.861 0.000) 16.949 4.320 ( 2.654 -2.282 0.000) 3.500 4.617 ( -2.783 1.233 0.000) 3.044 4.682 ( 0.532 -1.586 0.000) 1.672 4.752 ( 0.831 3.911 0.000) 3.999 4.826 ( 1.591 0.998 0.000) 1.878 4.921 ( 2.085 -3.266 0.000) 3.875 5.008 ( 3.579 -8.428 0.000) 9.156 5.068 ( -3.209 1.465 0.000) 3.527 5.103 ( -1.602 -2.235 0.000) 2.750 5.716 ( 3.173 8.034 0.000) 8.638 5.907 ( 4.090 -11.795 0.000) 12.484 6.662 ( 1.736 5.608 0.000) 5.870 6.762 ( -1.421 -5.338 0.000) 5.524 7.092 ( -8.548 10.891 0.000) 13.845 7.284 ( -7.219 -7.152 0.000) 10.162 7.626 ( 5.039 3.242 0.000) 5.992 7.698 ( 4.717 -3.040 0.000) 5.611 8.507 ( 1.906 8.257 0.000) 8.474 8.676 ( 0.666 -9.176 0.000) 9.200 9.437 ( -1.443 2.820 0.000) 3.168 9.511 ( -1.948 -4.489 0.000) 4.894 13.814 ( 0.000 1.369 0.000) 1.369 13.843 ( -0.331 -1.498 0.000) 1.534 13.914 ( 1.611 2.024 0.000) 2.587 13.951 ( 1.585 -1.652 0.000) 2.289 15.550 ( -1.916 2.785 0.000) 3.381 15.599 ( -1.173 -2.205 0.000) 2.497 16.366 ( 1.698 9.058 0.000) 9.216 16.562 ( 0.813 -11.049 0.000) 11.079 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 4.963 20.402 0.000) 20.997 2.369 ( 9.057 7.061 0.000) 11.484 2.860 ( 9.113 -3.784 0.000) 9.868 3.057 ( 10.128 -17.757 0.000) 20.443 3.699 ( -10.432 3.093 0.000) 10.881 3.776 ( -6.660 -4.604 0.000) 8.097 4.197 ( -1.539 11.846 0.000) 11.945 4.357 ( 1.435 -1.598 0.000) 2.148 4.566 ( -0.830 6.691 0.000) 6.742 4.736 ( 1.506 -5.605 0.000) 5.803 4.746 ( 2.631 8.364 0.000) 8.768 4.886 ( 1.316 -3.928 0.000) 4.142 4.952 ( 2.559 5.444 0.000) 6.015 5.026 ( 0.878 -3.376 0.000) 3.488 5.032 ( 0.425 0.388 0.000) 0.575 5.168 ( 7.238 -9.134 0.000) 11.654 5.781 ( 3.045 9.541 0.000) 10.015 5.984 ( 3.133 -11.317 0.000) 11.742 6.694 ( 0.326 0.731 0.000) 0.801 6.724 ( -1.776 -2.910 0.000) 3.409 6.922 ( -8.177 12.533 0.000) 14.965 7.129 ( -8.332 -7.212 0.000) 11.020 7.714 ( 3.615 2.312 0.000) 4.291 7.774 ( 2.803 -2.821 0.000) 3.977 8.552 ( 2.512 6.781 0.000) 7.231 8.688 ( 0.394 -7.242 0.000) 7.253 9.402 ( -1.919 2.386 0.000) 3.062 9.467 ( -2.383 -4.071 0.000) 4.717 13.820 ( 0.689 1.058 0.000) 1.263 13.844 ( 0.397 -1.274 0.000) 1.334 13.951 ( 2.227 2.293 0.000) 3.196 13.989 ( 2.156 -1.415 0.000) 2.579 15.505 ( -2.555 3.031 0.000) 3.964 15.564 ( -2.484 -2.779 0.000) 3.727 16.410 ( 2.773 8.164 0.000) 8.622 16.579 ( 0.763 -9.161 0.000) 9.193 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 10.539 17.966 0.000) 20.829 2.572 ( 11.695 -1.565 0.000) 11.799 2.957 ( -0.620 3.460 0.000) 3.515 3.161 ( -1.596 -11.925 0.000) 12.032 3.565 ( -1.287 4.286 0.000) 4.475 3.717 ( 2.345 -10.830 0.000) 11.081 4.080 ( -8.999 9.743 0.000) 13.263 4.291 ( -7.890 -11.307 0.000) 13.787 4.629 ( 4.566 9.927 0.000) 10.926 4.719 ( -1.039 1.607 0.000) 1.914 4.816 ( 1.454 3.685 0.000) 3.962 4.878 ( -1.156 -0.924 0.000) 1.480 5.018 ( 6.399 0.585 0.000) 6.426 5.097 ( 6.321 -5.860 0.000) 8.619 5.144 ( 8.665 8.465 0.000) 12.113 5.301 ( 5.605 -5.881 0.000) 8.124 5.822 ( 1.397 9.318 0.000) 9.422 6.006 ( -1.058 -8.665 0.000) 8.730 6.631 ( -4.923 0.684 0.000) 4.970 6.695 ( -4.033 -4.033 0.000) 5.704 6.836 ( 0.265 9.105 0.000) 9.109 6.989 ( -5.666 -4.854 0.000) 7.461 7.760 ( 1.353 0.570 0.000) 1.469 7.800 ( 0.034 -2.592 0.000) 2.593 8.595 ( 1.982 4.614 0.000) 5.021 8.684 ( -0.867 -4.490 0.000) 4.573 9.375 ( -0.699 1.896 0.000) 2.020 9.426 ( -1.831 -3.285 0.000) 3.761 13.838 ( 1.082 0.621 0.000) 1.248 13.855 ( 0.644 -1.078 0.000) 1.256 13.996 ( 2.316 2.419 0.000) 3.349 14.027 ( 1.676 -0.698 0.000) 1.815 15.461 ( -1.795 2.118 0.000) 2.776 15.510 ( -2.909 -2.624 0.000) 3.918 16.468 ( 3.119 6.121 0.000) 6.870 16.584 ( -0.263 -5.851 0.000) 5.857 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 13.513 13.428 0.000) 19.050 2.793 ( 4.531 -8.625 0.000) 9.743 2.830 ( -4.369 11.661 0.000) 12.452 3.027 ( -10.353 -7.342 0.000) 12.692 3.654 ( 8.885 6.003 0.000) 10.722 3.815 ( -1.021 -2.769 0.000) 2.952 3.927 ( 0.632 -2.412 0.000) 2.494 4.103 ( -10.956 -12.957 0.000) 16.969 4.680 ( 1.290 3.405 0.000) 3.641 4.700 ( -0.986 1.461 0.000) 1.762 4.833 ( 0.882 2.825 0.000) 2.960 4.853 ( -1.252 0.979 0.000) 1.589 5.163 ( 6.686 1.603 0.000) 6.876 5.208 ( 2.875 -2.591 0.000) 3.870 5.298 ( 6.077 5.705 0.000) 8.336 5.355 ( -0.183 -0.127 0.000) 0.223 5.858 ( 3.232 6.363 0.000) 7.137 5.946 ( -4.808 -1.373 0.000) 5.000 6.560 ( -1.236 -0.694 0.000) 1.417 6.599 ( -4.621 -2.813 0.000) 5.410 6.875 ( 2.524 1.626 0.000) 3.003 6.918 ( -2.265 -1.722 0.000) 2.846 7.775 ( 0.453 -1.079 0.000) 1.170 7.788 ( -0.933 -2.067 0.000) 2.268 8.629 ( 1.598 1.932 0.000) 2.507 8.659 ( -1.564 -1.190 0.000) 1.965 9.376 ( 0.710 0.431 0.000) 0.831 9.396 ( -1.329 -1.621 0.000) 2.096 13.857 ( 0.716 0.060 0.000) 0.719 13.863 ( 0.081 -0.588 0.000) 0.593 14.034 ( 1.453 1.769 0.000) 2.290 14.046 ( 0.216 0.516 0.000) 0.560 15.443 ( -0.013 0.352 0.000) 0.352 15.462 ( -1.908 -1.468 0.000) 2.408 16.525 ( 2.674 2.681 0.000) 3.786 16.567 ( -1.605 -1.610 0.000) 2.273 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 15.010 15.010 15.010) 25.998 0.960 ( 15.900 15.900 15.900) 27.540 1.863 ( 30.830 30.830 30.830) 53.399 3.767 ( -3.789 -3.789 -3.789) 6.562 3.787 ( -3.649 -3.649 -3.649) 6.321 3.980 ( -6.925 -6.925 -6.925) 11.994 4.287 ( -4.127 -4.127 -4.127) 7.148 4.292 ( -2.612 -2.612 -2.612) 4.524 4.403 ( -0.993 -0.993 -0.993) 1.719 4.658 ( 0.585 0.585 0.585) 1.014 4.683 ( 1.672 1.672 1.672) 2.895 4.869 ( -0.204 -0.204 -0.204) 0.354 4.910 ( -0.343 -0.343 -0.343) 0.594 5.089 ( 2.589 2.589 2.589) 4.483 5.130 ( 4.291 4.291 4.291) 7.432 5.158 ( 2.027 2.027 2.027) 3.510 5.365 ( 1.142 1.142 1.142) 1.978 6.282 ( 1.626 1.626 1.626) 2.817 6.496 ( -2.827 -2.827 -2.827) 4.896 6.875 ( 1.923 1.923 1.923) 3.330 7.111 ( -1.876 -1.876 -1.876) 3.249 7.258 ( -4.423 -4.423 -4.423) 7.661 7.491 ( 3.336 3.336 3.336) 5.778 7.686 ( 1.962 1.962 1.962) 3.398 8.229 ( 3.284 3.284 3.284) 5.687 9.112 ( -5.657 -5.657 -5.657) 9.799 9.532 ( -1.314 -1.314 -1.314) 2.275 9.603 ( 0.290 0.290 0.290) 0.503 13.767 ( 0.069 0.069 0.069) 0.119 13.783 ( 0.800 0.800 0.800) 1.386 13.968 ( -0.071 -0.071 -0.071) 0.123 13.974 ( 0.138 0.138 0.138) 0.240 15.453 ( 0.499 0.499 0.499) 0.864 15.681 ( -3.264 -3.264 -3.264) 5.653 16.065 ( 2.992 2.992 2.992) 5.182 17.059 ( -3.643 -3.643 -3.643) 6.310 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 24.539 7.142 7.318) 26.584 1.365 ( 23.703 9.828 9.793) 27.464 2.507 ( 32.534 22.457 22.679) 45.575 3.608 ( -11.373 0.035 1.884) 11.528 3.661 ( -9.608 0.186 -2.425) 9.911 3.891 ( -1.904 -8.900 -5.678) 10.727 4.167 ( -6.514 0.892 -4.681) 8.071 4.263 ( -0.107 -3.377 -3.784) 5.073 4.423 ( 2.961 -4.948 -2.185) 6.166 4.657 ( 0.663 0.380 1.259) 1.473 4.744 ( 2.065 0.087 -0.642) 2.164 4.859 ( -0.929 0.451 0.677) 1.235 4.901 ( -0.146 -0.623 -0.227) 0.679 5.111 ( 0.170 0.623 -0.211) 0.679 5.155 ( -1.227 3.045 3.192) 4.579 5.213 ( 3.444 5.625 3.656) 7.541 5.464 ( 6.709 -1.125 0.850) 6.856 6.317 ( -1.416 0.996 0.635) 1.844 6.408 ( -2.362 -1.509 2.383) 3.679 6.882 ( -0.419 2.581 -1.781) 3.164 7.080 ( -6.139 -1.877 -4.834) 8.036 7.175 ( 0.912 -6.331 -2.313) 6.802 7.575 ( 4.052 2.573 4.083) 6.301 7.731 ( 2.767 2.305 1.018) 3.742 8.305 ( 4.441 3.599 3.581) 6.745 8.988 ( -7.083 -3.221 -3.473) 8.520 9.467 ( -4.075 -0.320 0.341) 4.101 9.610 ( -0.512 -1.549 -2.070) 2.636 13.776 ( 0.844 0.126 0.180) 0.872 13.812 ( 2.035 0.851 0.658) 2.302 13.951 ( -1.450 1.044 0.001) 1.786 13.979 ( 0.032 -0.159 0.843) 0.859 15.474 ( 1.589 0.594 -0.412) 1.746 15.625 ( -2.277 -3.169 -1.991) 4.381 16.135 ( 4.223 1.981 2.093) 5.113 16.947 ( -7.861 -2.299 -2.377) 8.528 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 26.219 3.025 2.448) 26.507 1.822 ( 23.503 6.195 7.289) 25.375 2.891 ( 2.018 12.352 13.815) 18.641 3.292 ( -20.297 0.194 2.993) 20.518 3.676 ( 14.856 5.370 2.295) 15.963 3.878 ( 0.260 -6.148 -5.757) 8.427 4.063 ( -3.397 2.028 -3.914) 5.566 4.294 ( 2.737 -0.985 -2.262) 3.685 4.500 ( 4.453 -6.814 -1.700) 8.316 4.678 ( 0.860 -1.199 1.548) 2.138 4.735 ( -1.651 2.253 -1.752) 3.297 4.848 ( -0.436 1.061 2.135) 2.424 4.907 ( 0.413 -3.082 -0.834) 3.219 5.104 ( -0.965 1.295 -2.685) 3.133 5.125 ( -1.471 3.250 1.070) 3.724 5.230 ( -2.629 5.551 4.738) 7.757 5.582 ( 5.875 -0.536 1.955) 6.215 6.144 ( -12.577 -0.204 3.059) 12.946 6.493 ( 6.973 -2.429 3.209) 8.051 6.858 ( -4.861 -0.448 -3.528) 6.023 6.968 ( 0.299 -0.097 -5.164) 5.174 7.237 ( 2.656 -7.257 -3.726) 8.579 7.626 ( 1.794 3.511 3.879) 5.531 7.775 ( 1.096 3.350 1.277) 3.748 8.398 ( 5.466 3.017 3.141) 6.989 8.842 ( -8.183 -1.030 -1.177) 8.331 9.411 ( -1.175 -0.686 -0.185) 1.373 9.573 ( -3.204 -1.678 -2.312) 4.293 13.798 ( 1.430 0.718 0.080) 1.602 13.855 ( 2.162 0.926 0.626) 2.434 13.918 ( -1.666 1.432 0.311) 2.219 13.973 ( -0.661 -0.001 1.386) 1.535 15.508 ( 1.880 0.606 -1.431) 2.439 15.595 ( -1.074 -3.255 -0.494) 3.463 16.232 ( 6.124 1.326 1.553) 6.456 16.770 ( -10.352 -0.882 -1.069) 10.444 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 19.409 3.045 0.537) 19.654 2.234 ( 16.638 1.213 3.619) 17.070 2.744 ( -9.171 8.108 9.911) 15.750 2.885 ( -20.341 1.748 6.627) 21.464 3.874 ( 2.167 -2.873 -7.049) 7.914 3.908 ( -0.520 -0.742 -8.103) 8.154 4.183 ( 15.192 5.998 5.474) 17.226 4.335 ( -0.424 1.644 2.236) 2.807 4.567 ( 3.443 -5.335 -1.496) 6.523 4.658 ( -3.585 -2.695 0.729) 4.544 4.753 ( 4.076 1.283 -1.209) 4.441 4.831 ( -2.308 -1.641 1.657) 3.281 4.919 ( 2.615 1.576 1.222) 3.289 5.047 ( -7.423 3.719 1.413) 8.422 5.109 ( 0.066 3.685 -2.353) 4.373 5.136 ( -3.540 3.529 0.872) 5.074 5.710 ( 7.954 -0.321 3.377) 8.647 5.899 ( -11.866 -0.480 4.101) 12.564 6.621 ( 6.152 -3.201 2.004) 7.218 6.736 ( -6.244 -2.362 -0.563) 6.699 7.075 ( 8.308 -2.279 -6.363) 10.710 7.218 ( -5.087 -5.873 -5.157) 9.326 7.678 ( 3.953 4.770 2.994) 6.881 7.755 ( -3.156 4.308 2.081) 5.732 8.522 ( 7.499 1.615 2.113) 7.957 8.679 ( -8.599 0.312 0.720) 8.635 9.427 ( 2.654 -0.940 -1.092) 3.020 9.498 ( -4.262 -1.333 -1.860) 4.837 13.829 ( 1.784 1.446 -0.143) 2.301 13.863 ( -1.543 1.775 -0.373) 2.381 13.918 ( 1.781 0.491 1.686) 2.501 13.952 ( -1.524 0.228 1.653) 2.260 15.544 ( 1.801 -0.633 -1.191) 2.250 15.574 ( -1.281 -2.274 -0.391) 2.639 16.375 ( 8.851 0.906 0.991) 8.953 16.565 ( -10.652 0.239 0.100) 10.655 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 15.943 16.001 8.741) 24.220 1.661 ( 19.042 19.173 4.645) 27.419 2.978 ( 21.577 22.254 17.520) 35.606 3.574 ( -6.794 -4.904 1.059) 8.446 3.649 ( 0.380 -2.146 -1.253) 2.514 3.729 ( -6.375 -5.055 -3.280) 8.773 4.120 ( -1.181 -6.222 -2.061) 6.660 4.193 ( -1.843 -1.248 -3.351) 4.023 4.391 ( -0.274 2.149 -3.936) 4.493 4.675 ( -0.180 1.504 -0.347) 1.554 4.745 ( 1.324 -0.794 -1.911) 2.457 4.848 ( -1.305 0.053 0.225) 1.325 4.908 ( 0.210 0.595 2.609) 2.685 5.098 ( -0.396 -1.792 -0.057) 1.836 5.197 ( 0.704 0.052 -0.490) 0.860 5.307 ( 4.659 3.384 4.644) 7.398 5.508 ( 3.797 5.571 1.976) 7.026 6.314 ( -4.112 -3.424 1.623) 5.591 6.414 ( 1.199 4.326 -0.203) 4.493 6.875 ( -0.414 -3.682 -1.042) 3.849 7.002 ( -2.299 -7.562 0.115) 7.905 7.086 ( -5.421 0.542 -4.653) 7.165 7.667 ( 4.455 4.851 2.173) 6.936 7.761 ( 2.282 1.512 0.168) 2.742 8.386 ( 4.447 4.421 3.870) 7.369 8.912 ( -4.468 -4.625 -2.565) 6.923 9.437 ( -3.012 -2.560 1.518) 4.234 9.574 ( -1.747 -2.165 -2.977) 4.075 13.787 ( 1.119 0.943 0.079) 1.466 13.838 ( 1.917 1.871 1.463) 3.052 13.947 ( -0.413 -1.108 0.995) 1.545 13.990 ( 0.285 0.963 -0.195) 1.023 15.477 ( 0.682 -0.297 1.430) 1.612 15.586 ( -1.857 -0.630 -2.550) 3.217 16.187 ( 3.402 3.497 1.268) 5.041 16.870 ( -5.687 -5.758 -2.301) 8.414 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 21.758 8.099 6.049) 23.991 2.043 ( 19.819 15.059 2.625) 25.029 3.101 ( -7.975 6.711 10.665) 14.913 3.306 ( -18.347 1.469 1.145) 18.441 3.700 ( 3.859 -7.105 -2.670) 8.515 3.846 ( 11.860 4.850 -3.233) 13.215 4.084 ( 2.651 -0.079 0.583) 2.716 4.251 ( 6.147 -1.860 -0.617) 6.452 4.417 ( 2.485 0.120 -3.136) 4.003 4.651 ( -2.324 -2.336 0.451) 3.326 4.771 ( 0.748 0.568 -0.159) 0.953 4.816 ( -1.570 -0.132 -0.514) 1.657 4.920 ( 1.480 2.549 1.400) 3.263 5.098 ( 0.452 -1.414 -1.059) 1.824 5.196 ( -0.527 2.419 -2.038) 3.207 5.344 ( -1.489 5.165 4.551) 7.043 5.600 ( 5.523 2.985 3.074) 6.990 6.143 ( -11.977 0.105 2.950) 12.335 6.485 ( 4.856 2.143 1.707) 5.576 6.816 ( -6.010 -4.472 -1.610) 7.662 6.949 ( -0.647 -1.002 -1.827) 2.182 7.079 ( 2.420 -8.105 -2.044) 8.702 7.726 ( 2.058 5.187 0.721) 5.627 7.809 ( 1.970 0.337 -0.338) 2.027 8.470 ( 4.411 4.040 3.430) 6.896 8.812 ( -6.026 -2.081 -0.946) 6.445 9.390 ( -1.127 -1.434 0.832) 2.005 9.530 ( -2.988 -2.704 -2.494) 4.739 13.817 ( 1.944 1.071 -0.075) 2.221 13.879 ( 2.090 1.578 1.665) 3.104 13.934 ( -0.831 0.035 0.586) 1.018 13.989 ( -0.456 1.706 0.425) 1.816 15.495 ( 1.113 -2.084 1.468) 2.782 15.558 ( -1.163 -0.131 -0.827) 1.433 16.271 ( 5.549 2.832 0.212) 6.234 16.735 ( -8.206 -2.863 -1.953) 8.908 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 19.572 4.126 3.634) 20.330 2.363 ( 9.781 10.083 1.033) 14.086 2.875 ( -9.934 4.107 8.219) 13.532 2.963 ( -15.528 6.884 3.557) 17.354 3.773 ( 4.230 -7.038 -4.663) 9.443 3.861 ( -4.520 -4.440 -6.710) 9.229 4.306 ( 10.427 -0.572 -1.739) 10.586 4.385 ( 4.688 5.814 2.936) 8.025 4.460 ( 3.534 -2.987 -1.578) 4.889 4.581 ( -5.254 -3.758 1.868) 6.724 4.780 ( 0.915 0.985 0.711) 1.521 4.800 ( -0.667 -0.649 0.808) 1.232 4.995 ( 7.390 6.442 0.709) 9.829 5.108 ( -0.487 2.123 -1.754) 2.796 5.183 ( -0.590 3.244 -1.919) 3.815 5.242 ( -7.969 6.871 3.622) 11.128 5.722 ( 7.539 1.909 3.737) 8.629 5.905 ( -11.689 1.409 4.065) 12.456 6.580 ( 5.143 -0.466 2.182) 5.606 6.689 ( -6.319 -2.354 1.058) 6.825 7.005 ( 5.030 -4.506 -2.969) 7.376 7.087 ( -2.315 -7.432 -2.483) 8.171 7.768 ( 2.624 3.630 -0.229) 4.485 7.814 ( -1.500 1.335 -0.395) 2.047 8.564 ( 5.645 2.559 2.420) 6.653 8.686 ( -6.809 0.310 0.959) 6.883 9.403 ( 2.298 -1.453 -0.504) 2.765 9.464 ( -3.643 -2.097 -1.591) 4.495 13.857 ( 2.047 1.018 -0.099) 2.288 13.891 ( -1.243 0.631 0.333) 1.433 13.940 ( 1.678 1.977 1.348) 2.922 13.971 ( -1.358 2.033 1.096) 2.679 15.517 ( 1.117 -2.228 1.228) 2.779 15.538 ( -1.041 -1.145 0.652) 1.679 16.401 ( 7.939 1.797 -0.746) 8.174 16.567 ( -9.029 -0.144 -1.437) 9.143 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 8.236 21.584 6.011) 23.871 2.049 ( 14.911 20.329 2.255) 25.312 3.124 ( 7.061 -7.668 9.153) 13.872 3.374 ( 4.036 -14.902 -0.788) 15.459 3.656 ( -8.119 1.547 -0.551) 8.284 3.773 ( 0.951 6.056 -1.497) 6.311 4.040 ( 0.095 2.643 2.419) 3.584 4.253 ( 0.868 7.554 1.306) 7.715 4.471 ( -1.036 4.648 -6.863) 8.353 4.673 ( -4.029 -2.089 2.228) 5.056 4.741 ( 3.924 1.321 -2.501) 4.837 4.855 ( -0.706 0.651 -2.502) 2.680 4.928 ( 1.999 0.945 2.687) 3.480 5.060 ( -1.297 -1.496 1.036) 2.235 5.151 ( 1.749 -4.179 0.594) 4.569 5.332 ( 5.209 -1.748 4.930) 7.382 5.630 ( 2.943 6.870 1.146) 7.561 6.188 ( 0.455 -9.393 0.397) 9.412 6.548 ( 1.745 7.920 -3.173) 8.709 6.801 ( -2.395 -3.396 0.387) 4.173 6.867 ( -3.658 -3.768 2.602) 5.861 7.129 ( -6.954 1.835 -4.440) 8.453 7.706 ( 3.867 0.241 0.926) 3.984 7.803 ( 1.384 1.641 0.810) 2.294 8.471 ( 4.033 4.599 3.339) 6.969 8.813 ( -1.927 -5.725 -0.910) 6.109 9.393 ( -1.633 -1.332 0.635) 2.201 9.523 ( -2.626 -3.205 -2.144) 4.665 13.808 ( 1.006 1.196 0.552) 1.657 13.874 ( 1.243 1.095 1.869) 2.497 13.928 ( 0.760 -0.142 0.879) 1.170 14.001 ( 1.350 0.030 -0.187) 1.363 15.481 ( -1.175 1.061 1.927) 2.494 15.582 ( -0.985 -0.438 -1.843) 2.135 16.273 ( 2.778 5.582 0.079) 6.236 16.733 ( -2.827 -8.263 -1.842) 8.926 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 15.135 15.185 4.862) 21.984 2.355 ( 16.006 16.348 0.708) 22.890 3.110 ( -8.354 -5.144 7.336) 12.250 3.303 ( -10.685 -3.653 -0.438) 11.301 3.565 ( 0.942 -4.877 -1.776) 5.275 3.872 ( 4.245 -3.858 -5.015) 7.620 3.988 ( -1.470 -3.504 0.068) 3.801 4.395 ( 8.714 8.469 2.980) 12.512 4.453 ( -0.018 3.543 -3.032) 4.663 4.605 ( -1.874 0.593 1.118) 2.262 4.796 ( 1.284 2.234 0.908) 2.732 4.835 ( -1.415 1.199 -1.549) 2.416 4.990 ( 5.515 4.146 -0.664) 6.932 5.067 ( 2.293 -0.610 1.545) 2.831 5.192 ( 2.119 -2.717 -1.991) 3.980 5.400 ( 1.186 0.360 4.665) 4.826 5.693 ( 3.679 6.272 2.515) 7.694 6.129 ( -6.862 -2.619 2.057) 7.627 6.567 ( 0.933 4.806 -1.953) 5.271 6.725 ( -4.576 -2.670 2.144) 5.715 6.877 ( 2.591 -6.111 1.483) 6.802 7.010 ( -4.312 0.493 -1.343) 4.543 7.763 ( 2.025 -1.085 -1.218) 2.600 7.819 ( 0.155 0.526 -0.424) 0.693 8.544 ( 3.594 3.730 3.160) 6.067 8.763 ( -3.358 -3.044 0.043) 4.533 9.366 ( -0.632 -0.687 0.587) 1.103 9.474 ( -2.599 -3.056 -1.911) 4.444 13.834 ( 1.652 0.768 0.527) 1.897 13.893 ( 0.412 -0.671 1.758) 1.927 13.952 ( 1.761 2.291 0.709) 2.975 14.020 ( 0.507 1.149 -0.185) 1.270 15.470 ( 0.077 -0.122 2.736) 2.740 15.555 ( -1.768 -0.645 0.534) 1.956 16.342 ( 4.479 4.546 -1.490) 6.553 16.660 ( -4.741 -4.822 -2.598) 7.244 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 17.296 9.839 3.219) 20.157 2.580 ( 1.491 11.946 -0.018) 12.038 2.922 ( -3.421 0.395 5.512) 6.499 3.073 ( -12.509 2.479 1.396) 12.828 3.641 ( 6.164 -5.159 -2.694) 8.478 3.781 ( -7.914 -1.926 -3.334) 8.800 4.131 ( 10.480 -12.668 -2.499) 16.630 4.319 ( -8.636 -10.265 -3.210) 13.793 4.575 ( 4.428 8.141 1.955) 9.471 4.608 ( 0.548 4.859 0.253) 4.896 4.800 ( -0.121 1.380 1.426) 1.989 4.810 ( -0.999 1.320 -0.184) 1.666 5.131 ( 5.122 1.569 -3.258) 6.270 5.149 ( 6.123 7.406 1.874) 9.791 5.222 ( 2.802 1.352 -1.051) 3.284 5.357 ( -5.924 4.408 3.963) 8.380 5.785 ( 6.489 4.549 3.547) 8.683 5.951 ( -10.294 2.903 3.550) 11.269 6.592 ( 1.879 0.041 0.470) 1.938 6.645 ( -3.628 -1.825 2.229) 4.633 6.925 ( 2.612 -3.648 0.546) 4.520 6.967 ( -1.487 -3.413 0.337) 3.738 7.790 ( 1.111 -1.395 -1.827) 2.553 7.811 ( -0.917 -1.228 -1.216) 1.957 8.612 ( 3.681 2.321 2.527) 5.032 8.688 ( -4.160 -0.132 1.458) 4.410 9.378 ( 1.725 -1.012 -0.406) 2.041 9.423 ( -2.689 -2.102 -1.266) 3.641 13.866 ( 1.505 0.147 0.700) 1.667 13.888 ( -0.787 -0.575 1.100) 1.469 13.990 ( 1.920 2.813 0.554) 3.450 14.017 ( -0.825 2.214 0.114) 2.366 15.484 ( 1.347 -0.948 3.010) 3.431 15.518 ( -2.020 -1.063 2.350) 3.276 16.442 ( 5.812 2.369 -2.584) 6.788 16.556 ( -5.913 -0.965 -2.902) 6.657 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 4.579 19.026 3.867) 19.947 2.368 ( 9.271 8.261 0.885) 12.449 2.920 ( 7.599 -6.527 5.408) 11.384 3.059 ( 9.825 -16.123 0.349) 18.884 3.692 ( -10.485 2.660 -1.112) 10.874 3.759 ( -6.915 -3.959 -1.826) 8.175 4.222 ( -3.398 10.536 2.031) 11.255 4.371 ( 0.466 -2.546 1.157) 2.835 4.553 ( 1.962 8.381 -2.511) 8.966 4.688 ( -0.055 -1.342 -2.863) 3.162 4.750 ( 3.479 3.669 0.670) 5.100 4.857 ( 0.281 -3.201 -2.229) 3.910 4.959 ( 2.819 4.621 1.184) 5.541 5.052 ( 0.564 -2.765 1.751) 3.322 5.082 ( 1.030 1.688 4.354) 4.782 5.220 ( 6.632 -9.167 5.036) 12.385 5.782 ( 3.595 9.113 0.338) 9.802 5.980 ( 3.556 -11.325 -0.152) 11.871 6.653 ( 0.447 3.372 -2.841) 4.432 6.720 ( -0.837 -4.083 -0.607) 4.211 6.943 ( -6.410 9.138 1.162) 11.222 7.101 ( -6.480 -5.482 -2.739) 8.919 7.728 ( 1.977 2.647 1.417) 3.595 7.790 ( 1.242 -2.775 1.188) 3.264 8.571 ( 2.706 5.973 1.991) 6.853 8.694 ( 0.604 -6.533 0.568) 6.586 9.399 ( -1.660 1.907 -0.312) 2.547 9.456 ( -2.300 -3.580 -1.176) 4.415 13.833 ( 0.612 1.464 1.278) 2.037 13.863 ( 0.302 -1.521 1.780) 2.361 13.956 ( 2.203 2.116 0.474) 3.092 13.989 ( 2.078 -1.234 0.121) 2.420 15.516 ( -1.606 2.349 1.087) 3.046 15.559 ( -1.228 -1.893 -0.335) 2.281 16.402 ( 1.784 7.826 -0.810) 8.068 16.565 ( -0.140 -8.953 -1.351) 9.055 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 9.970 16.837 3.029) 19.801 2.568 ( 11.253 0.429 0.287) 11.265 3.000 ( -1.071 0.125 3.960) 4.104 3.157 ( -1.922 -10.758 -0.051) 10.929 3.555 ( -1.431 4.000 -1.362) 4.461 3.696 ( 2.324 -9.938 -2.357) 10.475 4.087 ( -9.428 9.601 0.045) 13.456 4.286 ( -8.176 -10.199 -1.073) 13.116 4.639 ( 4.297 7.048 0.286) 8.260 4.676 ( -0.154 3.278 -2.292) 4.003 4.823 ( 1.707 0.696 -0.192) 1.854 4.847 ( -0.909 -0.769 -1.099) 1.620 5.030 ( 5.824 2.269 0.243) 6.255 5.106 ( 4.984 -4.439 0.467) 6.691 5.176 ( 7.591 9.158 3.492) 12.397 5.344 ( 5.314 -6.435 4.114) 9.305 5.837 ( 2.320 8.836 1.569) 9.269 6.016 ( -0.014 -8.784 1.156) 8.860 6.615 ( -3.652 2.440 -1.242) 4.564 6.691 ( -3.395 -4.431 -0.353) 5.593 6.875 ( 0.053 6.967 3.489) 7.792 6.994 ( -4.098 -3.550 0.612) 5.457 7.751 ( 0.512 0.875 -0.893) 1.351 7.795 ( -0.743 -2.724 -0.740) 2.919 8.618 ( 2.078 4.044 2.310) 5.100 8.696 ( -0.459 -3.907 1.226) 4.120 9.373 ( -0.858 1.434 -0.263) 1.692 9.416 ( -1.778 -2.846 -1.091) 3.528 13.850 ( 1.057 0.949 1.208) 1.865 13.871 ( 0.479 -1.237 1.589) 2.070 13.999 ( 2.181 2.168 0.276) 3.087 14.026 ( 1.580 -0.563 -0.116) 1.682 15.489 ( -1.035 1.879 2.819) 3.542 15.529 ( -1.801 -1.966 2.003) 3.335 16.442 ( 2.345 5.775 -2.612) 6.758 16.556 ( -0.913 -5.892 -2.891) 6.626 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 13.068 12.768 2.128) 18.394 2.769 ( 4.963 1.054 -0.767) 5.131 2.876 ( -5.521 0.933 3.350) 6.524 3.023 ( -10.022 -7.202 -0.047) 12.342 3.643 ( 8.931 6.021 -1.515) 10.877 3.797 ( 0.075 -3.218 -2.072) 3.828 3.928 ( -0.518 -1.137 -0.708) 1.436 4.096 ( -11.046 -12.117 -1.335) 16.451 4.680 ( 0.722 2.865 0.273) 2.968 4.685 ( 0.435 2.262 -0.553) 2.369 4.826 ( -0.187 1.005 -0.481) 1.130 4.831 ( -0.680 0.541 -1.648) 1.863 5.153 ( 5.381 1.685 -1.322) 5.792 5.190 ( 2.000 -1.633 -1.644) 3.061 5.323 ( 6.520 6.331 2.904) 9.541 5.393 ( -0.541 -0.844 3.402) 3.547 5.891 ( 3.904 6.136 3.160) 7.930 5.977 ( -3.966 -1.490 2.996) 5.189 6.562 ( -0.672 -0.542 0.123) 0.872 6.604 ( -4.441 -3.569 0.323) 5.706 6.909 ( 2.335 2.199 3.599) 4.821 6.946 ( -1.596 -0.716 2.924) 3.407 7.756 ( 0.318 -0.980 -1.857) 2.123 7.772 ( -1.275 -2.229 -1.693) 3.076 8.652 ( 1.518 1.770 2.393) 3.341 8.678 ( -1.243 -0.954 2.013) 2.551 9.370 ( 0.478 0.253 -0.727) 0.906 9.387 ( -1.244 -1.482 -1.024) 2.188 13.869 ( 0.754 0.241 1.214) 1.450 13.876 ( -0.043 -0.570 1.345) 1.462 14.034 ( 1.306 1.562 -0.036) 2.037 14.044 ( 0.238 0.486 -0.212) 0.581 15.481 ( 0.206 0.488 3.841) 3.877 15.497 ( -1.399 -1.056 3.594) 3.999 16.488 ( 2.380 2.378 -3.697) 4.998 16.529 ( -1.820 -1.830 -3.765) 4.565 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 13.088 13.088 13.088) 22.669 1.855 ( 14.869 14.869 14.869) 25.754 3.342 ( 14.571 14.571 14.571) 25.238 3.578 ( -3.732 -3.732 -3.732) 6.464 3.603 ( -2.649 -2.649 -2.649) 4.589 3.621 ( -3.934 -3.934 -3.934) 6.813 4.076 ( -4.387 -4.387 -4.387) 7.598 4.164 ( 4.471 4.471 4.471) 7.743 4.338 ( -0.806 -0.806 -0.806) 1.396 4.671 ( -0.041 -0.041 -0.041) 0.071 4.734 ( 0.537 0.537 0.537) 0.929 4.832 ( -1.382 -1.382 -1.382) 2.393 4.954 ( 1.439 1.439 1.439) 2.493 5.083 ( -0.792 -0.792 -0.792) 1.373 5.186 ( -0.952 -0.952 -0.952) 1.649 5.402 ( 4.209 4.209 4.209) 7.290 5.572 ( 4.551 4.551 4.551) 7.882 6.330 ( -2.956 -2.956 -2.956) 5.119 6.410 ( 2.644 2.644 2.644) 4.580 6.864 ( -1.766 -1.766 -1.766) 3.059 6.977 ( -2.245 -2.245 -2.245) 3.888 6.992 ( -2.964 -2.964 -2.964) 5.135 7.733 ( 3.310 3.310 3.310) 5.734 7.758 ( 0.311 0.311 0.311) 0.539 8.470 ( 4.416 4.416 4.416) 7.649 8.856 ( -3.075 -3.075 -3.075) 5.326 9.445 ( -1.512 -1.512 -1.512) 2.618 9.511 ( -2.701 -2.701 -2.701) 4.678 13.798 ( 1.083 1.083 1.083) 1.875 13.875 ( 2.221 2.221 2.221) 3.846 13.959 ( -0.202 -0.202 -0.202) 0.350 13.990 ( 0.431 0.431 0.431) 0.747 15.510 ( 1.564 1.564 1.564) 2.709 15.545 ( -1.100 -1.100 -1.100) 1.905 16.219 ( 2.165 2.165 2.165) 3.750 16.800 ( -5.077 -5.077 -5.077) 8.793 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 18.183 8.579 8.542) 21.844 2.175 ( 17.252 10.926 11.121) 23.253 3.276 ( -13.799 3.422 3.536) 14.650 3.369 ( -14.546 1.291 6.417) 15.951 3.593 ( 1.734 -6.030 -8.511) 10.574 3.745 ( 3.722 -0.856 -4.901) 6.213 4.048 ( 4.945 -4.296 -5.582) 8.607 4.340 ( 8.899 6.190 7.159) 12.991 4.366 ( 5.597 0.491 1.596) 5.840 4.671 ( -0.440 -2.150 0.264) 2.211 4.750 ( 1.194 2.803 -0.283) 3.060 4.808 ( -0.167 -1.512 -0.121) 1.526 4.964 ( -0.118 1.318 2.110) 2.491 5.081 ( 0.788 1.013 0.044) 1.285 5.160 ( -1.565 0.159 -1.482) 2.161 5.437 ( -1.250 4.950 4.477) 6.790 5.672 ( 5.839 3.277 4.130) 7.867 6.198 ( -9.679 0.401 1.876) 9.867 6.509 ( 6.154 -0.360 0.745) 6.210 6.798 ( -4.441 -1.494 -0.705) 4.738 6.904 ( -1.604 1.960 -1.746) 3.076 7.028 ( 2.661 -5.291 -2.916) 6.601 7.740 ( -0.219 1.786 0.462) 1.858 7.803 ( 1.731 -0.621 -0.209) 1.851 8.547 ( 3.713 4.196 4.202) 7.004 8.792 ( -3.789 -1.184 -1.113) 4.123 9.397 ( -2.103 -0.538 -0.434) 2.214 9.472 ( -2.123 -2.877 -3.126) 4.749 13.826 ( 1.766 1.277 0.996) 2.397 13.915 ( 1.253 2.132 1.827) 3.074 13.946 ( -0.292 0.704 0.621) 0.983 14.000 ( 0.333 0.366 0.775) 0.920 15.522 ( 0.496 1.504 0.743) 1.750 15.555 ( 1.008 -0.028 1.038) 1.447 16.278 ( 4.230 0.628 0.655) 4.326 16.679 ( -7.298 -3.785 -3.821) 9.066 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 17.137 5.382 5.027) 18.652 2.443 ( 6.770 7.239 7.219) 12.262 3.015 ( -8.748 2.997 5.448) 10.733 3.091 ( -13.013 3.672 9.002) 16.244 3.636 ( 3.049 -4.794 -9.186) 10.801 3.709 ( -4.181 -3.123 -8.065) 9.606 4.215 ( 9.329 -4.833 -7.310) 12.799 4.352 ( -3.921 -4.500 -5.242) 7.944 4.536 ( 6.469 3.476 6.842) 10.037 4.635 ( -3.742 -1.732 2.988) 5.092 4.791 ( 3.040 2.377 1.553) 4.160 4.835 ( -0.075 0.045 2.318) 2.320 5.001 ( 5.682 3.195 -0.252) 6.524 5.090 ( -2.149 2.152 -0.633) 3.107 5.168 ( 5.407 4.633 2.463) 7.534 5.338 ( -8.879 6.564 5.734) 12.442 5.804 ( 8.210 2.143 4.363) 9.541 5.991 ( -11.032 1.467 4.278) 11.923 6.615 ( 4.775 -1.063 0.644) 4.934 6.705 ( -4.865 -1.016 0.260) 4.977 6.949 ( 5.169 -0.161 -2.033) 5.557 7.036 ( -2.513 -3.567 -2.225) 4.898 7.755 ( 1.978 0.834 -1.181) 2.449 7.800 ( -1.889 -0.503 -1.189) 2.288 8.621 ( 4.236 3.011 3.247) 6.128 8.709 ( -4.691 0.985 1.328) 4.974 9.387 ( 1.009 -1.045 -1.221) 1.898 9.425 ( -2.546 -1.938 -2.292) 3.936 13.862 ( 1.964 1.543 0.704) 2.596 13.899 ( -1.783 1.612 0.530) 2.462 13.972 ( 1.786 1.248 1.841) 2.852 13.997 ( -0.765 0.797 1.452) 1.825 15.540 ( 1.255 1.126 1.072) 1.998 15.560 ( -0.541 0.705 1.575) 1.809 16.384 ( 6.806 -0.849 -0.846) 6.911 16.530 ( -8.023 -2.287 -2.334) 8.663 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 13.238 13.204 7.258) 20.057 2.426 ( 13.761 13.815 7.227) 20.795 3.233 ( -9.399 -7.455 2.911) 12.345 3.338 ( -8.760 -5.712 5.605) 11.865 3.490 ( -0.619 -3.258 -5.974) 6.833 3.752 ( 2.989 -1.251 -7.552) 8.217 3.931 ( -3.162 -2.591 -6.289) 7.501 4.318 ( -2.617 -2.335 -5.627) 6.631 4.577 ( 9.030 9.047 10.253) 16.386 4.638 ( -1.644 0.718 2.277) 2.899 4.794 ( 1.439 0.184 -0.764) 1.639 4.820 ( 3.558 4.312 0.231) 5.596 4.984 ( 0.841 0.480 0.344) 1.028 5.121 ( 4.186 4.292 3.819) 7.108 5.151 ( 0.635 -1.160 -2.028) 2.422 5.491 ( 0.561 0.206 4.107) 4.150 5.754 ( 4.636 5.309 3.698) 7.959 6.177 ( -4.711 -3.491 2.566) 6.400 6.534 ( 2.302 2.418 -1.376) 3.611 6.750 ( -3.851 -2.896 -0.129) 4.820 6.916 ( 1.899 -1.093 2.616) 3.412 6.992 ( -0.160 2.355 0.221) 2.371 7.740 ( -0.212 -1.431 -1.283) 1.933 7.796 ( -0.730 -0.428 -1.832) 2.018 8.620 ( 3.342 3.366 4.431) 6.491 8.767 ( -1.582 -1.469 0.451) 2.205 9.373 ( -1.521 -1.521 -0.118) 2.154 9.423 ( -2.031 -2.198 -3.202) 4.383 13.853 ( 1.683 1.453 1.351) 2.602 13.931 ( -0.285 -0.727 1.964) 2.114 13.969 ( 1.852 2.073 1.064) 2.976 14.015 ( 0.640 0.877 -0.189) 1.102 15.534 ( 0.952 0.857 3.420) 3.652 15.581 ( 0.972 1.331 2.426) 2.933 16.305 ( 2.456 2.459 -2.059) 4.039 16.590 ( -5.340 -5.360 -4.542) 8.825 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 15.206 8.944 5.025) 18.343 2.620 ( 1.768 10.325 4.530) 11.413 3.032 ( -4.651 -1.506 5.254) 7.176 3.142 ( -10.966 -0.641 6.346) 12.686 3.542 ( 5.428 -3.243 -7.727) 9.984 3.673 ( -7.616 0.974 -7.874) 10.998 4.040 ( 10.040 -11.692 -7.242) 17.028 4.220 ( -7.822 -9.013 -7.015) 13.843 4.627 ( 1.723 3.986 2.988) 5.271 4.661 ( -0.495 4.370 5.119) 6.748 4.812 ( 1.745 -0.012 1.555) 2.337 4.852 ( -1.595 0.877 3.531) 3.973 5.059 ( 5.552 2.679 -3.538) 7.108 5.133 ( -1.986 2.064 -2.783) 3.994 5.275 ( 10.011 6.548 5.393) 13.122 5.441 ( -5.981 3.483 4.163) 8.077 5.865 ( 7.344 4.309 4.531) 9.645 6.032 ( -9.308 2.451 4.547) 10.645 6.594 ( 3.697 -1.958 -0.818) 4.263 6.671 ( -4.254 -2.749 -0.145) 5.067 6.959 ( 2.789 1.465 3.328) 4.583 6.998 ( -0.577 0.691 3.357) 3.475 7.744 ( 0.883 -1.976 -2.932) 3.644 7.772 ( -1.689 -2.198 -2.748) 3.903 8.678 ( 2.765 2.672 4.092) 5.615 8.728 ( -2.443 0.884 2.642) 3.705 9.361 ( 0.482 -1.433 -1.432) 2.083 9.386 ( -1.833 -1.999 -2.529) 3.708 13.886 ( 1.699 0.922 1.368) 2.368 13.915 ( -1.254 0.113 1.538) 1.988 14.003 ( 1.427 1.820 0.759) 2.434 14.020 ( -0.297 1.345 0.157) 1.386 15.559 ( 1.490 1.101 4.459) 4.829 15.583 ( -0.738 1.179 4.353) 4.570 16.376 ( 4.805 0.082 -4.055) 6.288 16.481 ( -5.879 -2.706 -4.756) 8.031 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 8.930 14.857 5.139) 18.080 2.613 ( 9.869 1.161 4.778) 11.026 3.077 ( -1.117 -2.828 3.297) 4.485 3.187 ( -2.029 -9.620 3.944) 10.593 3.495 ( -2.507 3.934 -5.209) 6.993 3.621 ( 1.506 -8.537 -5.552) 10.294 4.038 ( -10.632 9.624 -6.083) 15.578 4.218 ( -8.783 -8.081 -6.331) 13.510 4.638 ( 3.574 2.811 1.414) 4.761 4.687 ( 2.925 -0.907 2.384) 3.881 4.820 ( 0.029 3.069 1.655) 3.486 4.873 ( 0.550 -1.011 2.566) 2.812 5.020 ( 3.547 4.319 -0.919) 5.664 5.103 ( 2.676 -3.525 -0.721) 4.484 5.271 ( 6.856 9.867 5.845) 13.361 5.435 ( 3.668 -6.110 4.637) 8.502 5.882 ( 3.942 8.133 3.067) 9.544 6.053 ( 1.961 -8.814 2.724) 9.432 6.592 ( -2.536 3.848 -1.286) 4.784 6.678 ( -3.269 -4.647 -1.241) 5.816 6.953 ( 2.377 4.453 4.538) 6.787 7.018 ( 0.452 -1.033 2.251) 2.517 7.727 ( -1.561 0.779 -1.727) 2.455 7.766 ( -2.240 -2.532 -2.284) 4.080 8.679 ( 2.642 2.905 3.935) 5.560 8.731 ( 0.822 -2.359 2.415) 3.474 9.359 ( -1.422 0.353 -1.284) 1.948 9.383 ( -1.929 -1.897 -2.334) 3.573 13.881 ( 1.096 1.463 1.827) 2.584 13.908 ( 0.365 -1.407 2.053) 2.515 14.006 ( 1.679 1.536 0.483) 2.326 14.023 ( 1.188 -0.200 -0.120) 1.211 15.561 ( 1.124 1.691 4.325) 4.778 15.587 ( 1.004 -0.707 3.989) 4.174 16.376 ( 0.078 4.791 -4.058) 6.279 16.481 ( -2.697 -5.883 -4.738) 8.021 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 12.172 11.741 4.147) 17.413 2.792 ( 5.553 3.444 3.561) 7.441 2.945 ( -7.229 -3.382 3.761) 8.823 3.051 ( -9.780 -7.780 3.749) 13.047 3.574 ( 8.961 6.691 -6.167) 12.771 3.725 ( 1.111 -2.894 -5.741) 6.525 3.859 ( -1.894 0.076 -7.183) 7.429 4.022 ( -11.192 -10.997 -6.804) 17.103 4.698 ( 2.972 3.461 2.587) 5.245 4.732 ( 0.627 1.337 5.120) 5.328 4.805 ( -0.099 0.437 -0.312) 0.546 4.842 ( -2.785 -1.946 2.289) 4.097 5.115 ( 4.576 3.049 -2.265) 5.947 5.153 ( 1.002 -0.415 -2.051) 2.320 5.393 ( 5.241 5.089 3.478) 8.091 5.459 ( -1.319 -1.543 2.724) 3.397 5.968 ( 5.136 5.983 4.784) 9.223 6.051 ( -2.519 -1.552 4.686) 5.542 6.556 ( -0.102 -0.389 -1.000) 1.078 6.600 ( -4.032 -4.082 -1.009) 5.826 7.010 ( 2.677 3.135 6.614) 7.794 7.034 ( 0.282 1.142 6.269) 6.378 7.706 ( -0.280 -1.019 -3.334) 3.498 7.723 ( -1.916 -2.431 -3.360) 4.568 8.719 ( 1.504 1.609 4.628) 5.125 8.737 ( -0.285 -0.158 4.071) 4.084 9.342 ( -0.190 -0.301 -2.300) 2.328 9.353 ( -1.179 -1.300 -2.697) 3.218 13.900 ( 0.830 0.600 1.953) 2.205 13.910 ( -0.216 -0.460 2.056) 2.118 14.032 ( 0.902 1.030 -0.169) 1.380 14.038 ( 0.269 0.398 -0.436) 0.649 15.582 ( 0.990 1.116 6.436) 6.607 15.594 ( -0.200 -0.049 6.418) 6.421 16.391 ( 1.494 1.482 -6.245) 6.590 16.430 ( -2.477 -2.489 -6.371) 7.275 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 10.689 10.689 10.689) 18.514 2.612 ( 10.938 10.938 10.938) 18.945 3.245 ( -4.009 -4.009 -4.009) 6.944 3.306 ( -4.520 -4.520 -4.520) 7.829 3.472 ( -2.014 -2.014 -2.014) 3.488 3.620 ( -2.931 -2.931 -2.931) 5.077 3.785 ( -5.967 -5.967 -5.967) 10.336 4.210 ( -6.365 -6.365 -6.365) 11.025 4.649 ( 1.147 1.147 1.147) 1.986 4.801 ( 0.844 0.844 0.844) 1.461 4.806 ( 8.319 8.319 8.319) 14.409 4.818 ( 2.246 2.246 2.246) 3.890 4.993 ( -0.257 -0.257 -0.257) 0.446 5.119 ( -0.697 -0.697 -0.697) 1.207 5.224 ( 6.792 6.792 6.792) 11.765 5.536 ( 0.217 0.217 0.217) 0.376 5.835 ( 5.036 5.036 5.036) 8.722 6.201 ( -1.049 -1.049 -1.049) 1.816 6.520 ( 0.243 0.243 0.243) 0.421 6.713 ( -3.427 -3.427 -3.427) 5.937 6.972 ( 3.390 3.390 3.390) 5.872 7.038 ( 3.973 3.973 3.973) 6.881 7.707 ( -2.074 -2.074 -2.074) 3.591 7.756 ( -2.259 -2.259 -2.259) 3.912 8.702 ( 3.798 3.798 3.798) 6.579 8.779 ( 0.671 0.671 0.671) 1.163 9.356 ( -1.875 -1.875 -1.875) 3.247 9.363 ( -2.434 -2.434 -2.434) 4.215 13.883 ( 1.682 1.682 1.682) 2.913 13.954 ( 0.101 0.101 0.101) 0.174 13.993 ( 1.405 1.405 1.405) 2.433 14.017 ( 0.394 0.394 0.394) 0.682 15.592 ( 2.861 2.861 2.861) 4.955 15.641 ( 3.055 3.055 3.055) 5.292 16.277 ( -0.503 -0.503 -0.503) 0.871 16.492 ( -5.618 -5.618 -5.618) 9.731 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 13.205 8.131 8.014) 17.456 2.747 ( -1.660 8.792 8.357) 12.243 3.120 ( 0.289 0.305 2.740) 2.772 3.272 ( -9.886 1.535 3.332) 10.544 3.379 ( 3.835 -4.687 -6.342) 8.769 3.513 ( -8.397 -2.861 -5.782) 10.589 3.859 ( 10.026 -11.665 -11.137) 18.990 4.056 ( -9.646 -10.147 -10.006) 17.208 4.690 ( 3.153 3.520 3.574) 5.925 4.756 ( -3.351 4.308 4.347) 6.978 4.868 ( 3.338 1.393 2.287) 4.279 4.924 ( -1.258 2.161 3.070) 3.960 5.014 ( 5.231 1.094 -0.147) 5.346 5.098 ( -2.495 0.960 0.150) 2.677 5.372 ( 7.790 4.033 3.963) 9.626 5.494 ( -4.539 1.025 0.905) 4.741 5.959 ( 7.942 5.233 5.535) 11.004 6.116 ( -7.337 3.529 3.929) 9.040 6.556 ( 3.417 -2.635 -2.843) 5.167 6.635 ( -4.421 -3.313 -3.345) 6.458 7.049 ( 4.055 5.495 5.668) 8.875 7.091 ( 0.456 5.095 5.610) 7.592 7.681 ( 0.025 -2.978 -3.398) 4.518 7.710 ( -2.424 -3.409 -3.562) 5.494 8.760 ( 2.209 4.160 4.197) 6.309 8.785 ( -0.362 2.974 3.032) 4.262 9.322 ( -0.748 -2.507 -2.544) 3.650 9.330 ( -1.343 -2.960 -3.024) 4.440 13.914 ( 1.567 1.567 1.467) 2.658 13.941 ( -1.159 1.143 1.011) 1.916 14.016 ( 0.888 0.544 0.619) 1.211 14.024 ( 0.096 0.222 0.296) 0.383 15.645 ( 2.467 4.321 4.369) 6.621 15.673 ( -0.042 4.421 4.490) 6.302 16.299 ( 2.990 -3.483 -3.493) 5.768 16.383 ( -5.387 -5.148 -5.157) 9.061 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 11.363 11.201 7.216) 17.512 2.908 ( 4.202 3.111 8.355) 9.856 3.033 ( -5.396 -3.490 6.001) 8.792 3.172 ( -10.675 -9.786 8.547) 16.816 3.406 ( 8.719 7.730 -10.907) 15.961 3.575 ( 1.253 -1.480 -9.771) 9.962 3.660 ( -2.390 -0.463 -12.791) 13.020 3.843 ( -11.825 -11.632 -11.256) 20.046 4.764 ( 4.036 3.987 3.774) 6.814 4.822 ( 0.560 0.099 2.220) 2.292 4.859 ( 0.177 0.913 6.304) 6.372 4.915 ( -3.069 -2.718 4.317) 5.954 5.083 ( 4.913 4.552 -0.273) 6.703 5.127 ( 0.807 0.509 0.121) 0.961 5.425 ( 2.286 2.260 -0.509) 3.254 5.475 ( -2.462 -2.500 -1.362) 3.764 6.077 ( 6.163 6.298 6.571) 10.992 6.155 ( -0.929 -0.761 5.975) 6.095 6.516 ( -0.179 -0.292 -3.273) 3.291 6.559 ( -3.939 -4.006 -3.271) 6.501 7.152 ( 4.167 4.340 7.900) 9.930 7.175 ( 2.105 2.332 7.966) 8.563 7.630 ( -1.292 -1.478 -4.491) 4.902 7.646 ( -2.646 -2.774 -4.540) 5.942 8.825 ( 2.149 2.169 6.124) 6.843 8.831 ( 1.404 1.428 5.652) 5.996 9.278 ( -1.408 -1.430 -4.348) 4.788 9.282 ( -1.701 -1.728 -4.606) 5.205 13.939 ( 0.984 0.942 1.944) 2.373 13.950 ( -0.117 -0.164 1.910) 1.920 14.026 ( 0.371 0.401 -0.499) 0.740 14.029 ( 0.110 0.137 -0.478) 0.509 15.716 ( 2.707 2.731 7.352) 8.297 15.733 ( 1.291 1.318 7.622) 7.842 16.260 ( -0.217 -0.223 -7.085) 7.092 16.295 ( -3.644 -3.650 -7.403) 9.022 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 10.800 10.800 10.800) 18.707 3.089 ( 6.117 6.117 6.117) 10.595 3.159 ( 1.260 1.260 1.260) 2.182 3.211 ( 1.427 1.427 1.427) 2.471 3.353 ( -2.433 -2.433 -2.433) 4.215 3.361 ( -5.014 -5.014 -5.014) 8.685 3.424 ( -6.060 -6.060 -6.060) 10.495 3.611 ( -12.497 -12.497 -12.497) 21.645 4.835 ( 3.406 3.406 3.406) 5.900 4.866 ( 1.288 1.288 1.288) 2.230 4.917 ( 0.527 0.527 0.527) 0.913 4.945 ( -1.265 -1.265 -1.265) 2.191 5.142 ( 5.278 5.278 5.278) 9.142 5.174 ( 3.000 3.000 3.000) 5.196 5.386 ( -2.146 -2.146 -2.146) 3.716 5.414 ( -4.125 -4.125 -4.125) 7.144 6.208 ( 6.353 6.353 6.353) 11.003 6.256 ( 2.908 2.908 2.908) 5.038 6.448 ( -2.370 -2.370 -2.370) 4.105 6.481 ( -4.389 -4.389 -4.389) 7.603 7.292 ( 5.801 5.801 5.801) 10.047 7.309 ( 4.667 4.667 4.667) 8.083 7.546 ( -3.363 -3.363 -3.363) 5.825 7.558 ( -4.069 -4.069 -4.069) 7.048 8.936 ( 4.471 4.471 4.471) 7.744 8.937 ( 4.329 4.329 4.329) 7.497 9.190 ( -3.870 -3.870 -3.870) 6.702 9.191 ( -3.947 -3.947 -3.947) 6.836 13.970 ( 1.231 1.231 1.231) 2.132 13.977 ( 0.708 0.708 0.708) 1.226 14.016 ( -0.327 -0.327 -0.327) 0.567 14.019 ( -0.500 -0.500 -0.500) 0.866 15.847 ( 5.463 5.463 5.463) 9.462 15.862 ( 4.604 4.604 4.604) 7.974 16.141 ( -4.123 -4.123 -4.123) 7.142 16.162 ( -5.680 -5.680 -5.680) 9.838 =================== 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 1185.390 1185.390 1185.390 0.000 0.000 0.000 3/26244 20.0 551.503 551.503 551.503 0.000 0.000 0.000 3/26244 30.0 239.408 239.408 239.408 0.000 0.000 0.000 3/26244 40.0 123.127 123.127 123.127 0.000 0.000 0.000 3/26244 50.0 75.903 75.903 75.903 0.000 0.000 0.000 3/26244 60.0 53.051 53.051 53.051 0.000 0.000 0.000 3/26244 70.0 40.294 40.294 40.294 0.000 0.000 0.000 3/26244 80.0 32.372 32.372 32.372 0.000 0.000 0.000 3/26244 90.0 27.047 27.047 27.047 0.000 0.000 0.000 3/26244 100.0 23.243 23.243 23.243 0.000 0.000 0.000 3/26244 110.0 20.398 20.398 20.398 0.000 0.000 0.000 3/26244 120.0 18.190 18.190 18.190 0.000 0.000 0.000 3/26244 130.0 16.426 16.426 16.426 0.000 0.000 0.000 3/26244 140.0 14.985 14.985 14.985 0.000 0.000 0.000 3/26244 150.0 13.784 13.784 13.784 0.000 0.000 0.000 3/26244 160.0 12.768 12.768 12.768 0.000 0.000 0.000 3/26244 170.0 11.897 11.897 11.897 0.000 0.000 0.000 3/26244 180.0 11.140 11.140 11.140 0.000 0.000 0.000 3/26244 190.0 10.478 10.478 10.478 0.000 0.000 0.000 3/26244 200.0 9.893 9.893 9.893 0.000 0.000 0.000 3/26244 210.0 9.371 9.371 9.371 0.000 0.000 0.000 3/26244 220.0 8.904 8.904 8.904 0.000 0.000 0.000 3/26244 230.0 8.483 8.483 8.483 0.000 0.000 0.000 3/26244 240.0 8.102 8.102 8.102 0.000 0.000 0.000 3/26244 250.0 7.754 7.754 7.754 0.000 0.000 0.000 3/26244 260.0 7.436 7.436 7.436 0.000 0.000 0.000 3/26244 270.0 7.144 7.144 7.144 0.000 0.000 0.000 3/26244 280.0 6.874 6.874 6.874 0.000 0.000 0.000 3/26244 290.0 6.625 6.625 6.625 0.000 0.000 0.000 3/26244 300.0 6.394 6.394 6.394 0.000 0.000 0.000 3/26244 310.0 6.179 6.179 6.179 0.000 0.000 0.000 3/26244 320.0 5.978 5.978 5.978 0.000 0.000 0.000 3/26244 330.0 5.790 5.790 5.790 0.000 0.000 0.000 3/26244 340.0 5.614 5.614 5.614 0.000 0.000 0.000 3/26244 350.0 5.449 5.449 5.449 0.000 0.000 0.000 3/26244 360.0 5.293 5.293 5.293 0.000 0.000 0.000 3/26244 370.0 5.147 5.147 5.147 0.000 0.000 0.000 3/26244 380.0 5.008 5.008 5.008 0.000 0.000 0.000 3/26244 390.0 4.877 4.877 4.877 0.000 0.000 0.000 3/26244 400.0 4.752 4.752 4.752 0.000 0.000 0.000 3/26244 410.0 4.634 4.634 4.634 0.000 0.000 0.000 3/26244 420.0 4.522 4.522 4.522 0.000 0.000 0.000 3/26244 430.0 4.415 4.415 4.415 0.000 0.000 0.000 3/26244 440.0 4.313 4.313 4.313 0.000 0.000 0.000 3/26244 450.0 4.216 4.216 4.216 0.000 0.000 0.000 3/26244 460.0 4.124 4.124 4.124 0.000 0.000 0.000 3/26244 470.0 4.035 4.035 4.035 0.000 0.000 0.000 3/26244 480.0 3.950 3.950 3.950 0.000 0.000 0.000 3/26244 490.0 3.869 3.869 3.869 0.000 0.000 0.000 3/26244 500.0 3.791 3.791 3.791 0.000 0.000 0.000 3/26244 510.0 3.716 3.716 3.716 0.000 0.000 0.000 3/26244 520.0 3.644 3.644 3.644 0.000 0.000 0.000 3/26244 530.0 3.575 3.575 3.575 0.000 0.000 0.000 3/26244 540.0 3.508 3.508 3.508 0.000 0.000 0.000 3/26244 550.0 3.444 3.444 3.444 0.000 0.000 0.000 3/26244 560.0 3.382 3.382 3.382 0.000 0.000 0.000 3/26244 570.0 3.323 3.323 3.323 0.000 0.000 0.000 3/26244 580.0 3.265 3.265 3.265 0.000 0.000 0.000 3/26244 590.0 3.210 3.210 3.210 0.000 0.000 0.000 3/26244 600.0 3.156 3.156 3.156 0.000 0.000 0.000 3/26244 610.0 3.104 3.104 3.104 0.000 0.000 0.000 3/26244 620.0 3.054 3.054 3.054 0.000 0.000 0.000 3/26244 630.0 3.006 3.006 3.006 0.000 0.000 0.000 3/26244 640.0 2.959 2.959 2.959 0.000 0.000 0.000 3/26244 650.0 2.913 2.913 2.913 0.000 0.000 0.000 3/26244 660.0 2.869 2.869 2.869 0.000 0.000 0.000 3/26244 670.0 2.826 2.826 2.826 0.000 0.000 0.000 3/26244 680.0 2.785 2.785 2.785 0.000 0.000 0.000 3/26244 690.0 2.745 2.745 2.745 0.000 0.000 0.000 3/26244 700.0 2.705 2.705 2.705 0.000 0.000 0.000 3/26244 710.0 2.667 2.667 2.667 0.000 0.000 0.000 3/26244 720.0 2.630 2.630 2.630 0.000 0.000 0.000 3/26244 730.0 2.594 2.594 2.594 0.000 0.000 0.000 3/26244 740.0 2.559 2.559 2.559 0.000 0.000 0.000 3/26244 750.0 2.525 2.525 2.525 0.000 0.000 0.000 3/26244 760.0 2.492 2.492 2.492 0.000 0.000 0.000 3/26244 770.0 2.460 2.460 2.460 0.000 0.000 0.000 3/26244 780.0 2.428 2.428 2.428 0.000 0.000 0.000 3/26244 790.0 2.398 2.398 2.398 0.000 0.000 0.000 3/26244 800.0 2.368 2.368 2.368 0.000 0.000 0.000 3/26244 810.0 2.339 2.339 2.339 0.000 0.000 0.000 3/26244 820.0 2.310 2.310 2.310 0.000 0.000 0.000 3/26244 830.0 2.283 2.283 2.283 0.000 0.000 0.000 3/26244 840.0 2.256 2.256 2.256 0.000 0.000 0.000 3/26244 850.0 2.229 2.229 2.229 0.000 0.000 0.000 3/26244 860.0 2.203 2.203 2.203 0.000 0.000 0.000 3/26244 870.0 2.178 2.178 2.178 0.000 0.000 0.000 3/26244 880.0 2.153 2.153 2.153 0.000 0.000 0.000 3/26244 890.0 2.129 2.129 2.129 0.000 0.000 0.000 3/26244 900.0 2.106 2.106 2.106 0.000 0.000 0.000 3/26244 910.0 2.083 2.083 2.083 0.000 0.000 0.000 3/26244 920.0 2.060 2.060 2.060 0.000 0.000 0.000 3/26244 930.0 2.038 2.038 2.038 0.000 0.000 0.000 3/26244 940.0 2.017 2.017 2.017 0.000 0.000 0.000 3/26244 950.0 1.995 1.995 1.995 0.000 0.000 0.000 3/26244 960.0 1.975 1.975 1.975 0.000 0.000 0.000 3/26244 970.0 1.954 1.954 1.954 0.000 0.000 0.000 3/26244 980.0 1.935 1.935 1.935 0.000 0.000 0.000 3/26244 990.0 1.915 1.915 1.915 0.000 0.000 0.000 3/26244 1000.0 1.896 1.896 1.896 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 2026-01-08 23:56:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|