----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:40:48]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.661123179359304 1.536400183949844 4.717554976666662 b -2.661123179359299 1.536400183949844 4.717554976666662 c 0.000000000000003 -3.072800367899692 4.717554976666662 Atomic positions (fractional): *1 Sc 0.85616524441519 0.85616524441519 0.85616524441519 44.956 2 Sc 0.64383475558481 0.64383475558481 0.64383475558481 44.956 3 Sc 0.35616524441519 0.35616524441519 0.35616524441519 44.956 4 Sc 0.14383475558481 0.14383475558481 0.14383475558481 44.956 *5 O 0.04855699283958 0.75000000000000 0.45144300716042 15.999 6 O 0.54855699283958 0.95144300716042 0.25000000000000 15.999 7 O 0.25000000000000 0.54855699283958 0.95144300716042 15.999 8 O 0.75000000000000 0.45144300716042 0.04855699283958 15.999 9 O 0.45144300716041 0.04855699283958 0.75000000000000 15.999 10 O 0.95144300716042 0.25000000000000 0.54855699283958 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.322246358718603 0.000000000000000 0.000000000000000 b -2.661123179359302 4.609200551849536 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152664930000000 Atomic positions (fractional): *1 Sc 0.66666666666667 0.33333333333333 0.18949857774852 44.956 > 1 2 Sc 0.33333333333333 0.66666666666667 0.31050142225148 44.956 > 2 3 Sc 0.33333333333333 0.66666666666667 0.02283191108185 44.956 > 3 4 Sc 0.00000000000000 0.00000000000000 0.14383475558481 44.956 > 4 5 Sc 0.33333333333333 0.66666666666667 0.52283191108185 44.956 > 1 6 Sc 0.00000000000000 0.00000000000000 0.64383475558481 44.956 > 2 7 Sc 0.00000000000000 0.00000000000000 0.35616524441519 44.956 > 3 8 Sc 0.66666666666667 0.33333333333333 0.47716808891815 44.956 > 4 9 Sc 0.00000000000000 0.00000000000000 0.85616524441519 44.956 > 1 10 Sc 0.66666666666667 0.33333333333333 0.97716808891815 44.956 > 2 11 Sc 0.66666666666667 0.33333333333333 0.68949857774852 44.956 > 3 12 Sc 0.33333333333333 0.66666666666667 0.81050142225148 44.956 > 4 *13 O 0.96522365950625 0.63189032617292 0.08333333333333 15.999 > 5 14 O 0.29855699283958 0.00000000000000 0.25000000000000 15.999 > 6 15 O 0.00000000000000 0.29855699283958 0.25000000000000 15.999 > 7 16 O 0.66666666666667 0.03477634049375 0.08333333333333 15.999 > 8 17 O 0.36810967382708 0.33333333333333 0.08333333333333 15.999 > 9 18 O 0.70144300716042 0.70144300716042 0.25000000000000 15.999 > 10 19 O 0.63189032617292 0.96522365950625 0.41666666666667 15.999 > 5 20 O 0.96522365950625 0.33333333333333 0.58333333333333 15.999 > 6 21 O 0.66666666666667 0.63189032617292 0.58333333333333 15.999 > 7 22 O 0.33333333333333 0.36810967382708 0.41666666666667 15.999 > 8 23 O 0.03477634049375 0.66666666666667 0.41666666666667 15.999 > 9 24 O 0.36810967382708 0.03477634049375 0.58333333333333 15.999 > 10 25 O 0.29855699283958 0.29855699283958 0.75000000000000 15.999 > 5 26 O 0.63189032617292 0.66666666666667 0.91666666666667 15.999 > 6 27 O 0.33333333333333 0.96522365950625 0.91666666666667 15.999 > 7 28 O 0.00000000000000 0.70144300716042 0.75000000000000 15.999 > 8 29 O 0.70144300716042 0.00000000000000 0.75000000000000 15.999 > 9 30 O 0.03477634049375 0.36810967382708 0.91666666666667 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.644492717437206 0.000000000000000 0.000000000000000 b -5.322246358718604 9.218401103699073 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152664930000000 Atomic positions (fractional): *1 Sc 0.33333333333333 0.16666666666667 0.18949857774852 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.18949857774852 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.18949857774852 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.18949857774852 44.956 > 1 5 Sc 0.16666666666667 0.33333333333333 0.31050142225148 44.956 > 2 6 Sc 0.66666666666667 0.33333333333333 0.31050142225148 44.956 > 2 7 Sc 0.16666666666667 0.83333333333333 0.31050142225148 44.956 > 2 8 Sc 0.66666666666667 0.83333333333333 0.31050142225148 44.956 > 2 9 Sc 0.16666666666667 0.33333333333333 0.02283191108185 44.956 > 3 10 Sc 0.66666666666667 0.33333333333333 0.02283191108185 44.956 > 3 11 Sc 0.16666666666667 0.83333333333333 0.02283191108185 44.956 > 3 12 Sc 0.66666666666667 0.83333333333333 0.02283191108185 44.956 > 3 13 Sc 0.00000000000000 0.00000000000000 0.14383475558481 44.956 > 4 14 Sc 0.50000000000000 0.00000000000000 0.14383475558481 44.956 > 4 15 Sc 0.00000000000000 0.50000000000000 0.14383475558481 44.956 > 4 16 Sc 0.50000000000000 0.50000000000000 0.14383475558481 44.956 > 4 17 Sc 0.16666666666667 0.33333333333333 0.52283191108185 44.956 > 1 18 Sc 0.66666666666667 0.33333333333333 0.52283191108185 44.956 > 1 19 Sc 0.16666666666667 0.83333333333333 0.52283191108185 44.956 > 1 20 Sc 0.66666666666667 0.83333333333333 0.52283191108185 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.64383475558481 44.956 > 2 22 Sc 0.50000000000000 0.00000000000000 0.64383475558481 44.956 > 2 23 Sc 0.00000000000000 0.50000000000000 0.64383475558481 44.956 > 2 24 Sc 0.50000000000000 0.50000000000000 0.64383475558481 44.956 > 2 25 Sc 0.00000000000000 0.00000000000000 0.35616524441519 44.956 > 3 26 Sc 0.50000000000000 0.00000000000000 0.35616524441519 44.956 > 3 27 Sc 0.00000000000000 0.50000000000000 0.35616524441519 44.956 > 3 28 Sc 0.50000000000000 0.50000000000000 0.35616524441519 44.956 > 3 29 Sc 0.33333333333333 0.16666666666667 0.47716808891815 44.956 > 4 30 Sc 0.83333333333333 0.16666666666667 0.47716808891815 44.956 > 4 31 Sc 0.33333333333333 0.66666666666667 0.47716808891815 44.956 > 4 32 Sc 0.83333333333333 0.66666666666667 0.47716808891815 44.956 > 4 33 Sc 0.00000000000000 0.00000000000000 0.85616524441519 44.956 > 1 34 Sc 0.50000000000000 0.00000000000000 0.85616524441519 44.956 > 1 35 Sc 0.00000000000000 0.50000000000000 0.85616524441519 44.956 > 1 36 Sc 0.50000000000000 0.50000000000000 0.85616524441519 44.956 > 1 37 Sc 0.33333333333333 0.16666666666667 0.97716808891815 44.956 > 2 38 Sc 0.83333333333333 0.16666666666667 0.97716808891815 44.956 > 2 39 Sc 0.33333333333333 0.66666666666667 0.97716808891815 44.956 > 2 40 Sc 0.83333333333333 0.66666666666667 0.97716808891815 44.956 > 2 41 Sc 0.33333333333333 0.16666666666667 0.68949857774852 44.956 > 3 42 Sc 0.83333333333333 0.16666666666667 0.68949857774852 44.956 > 3 43 Sc 0.33333333333333 0.66666666666667 0.68949857774852 44.956 > 3 44 Sc 0.83333333333333 0.66666666666667 0.68949857774852 44.956 > 3 45 Sc 0.16666666666667 0.33333333333333 0.81050142225148 44.956 > 4 46 Sc 0.66666666666667 0.33333333333333 0.81050142225148 44.956 > 4 47 Sc 0.16666666666667 0.83333333333333 0.81050142225148 44.956 > 4 48 Sc 0.66666666666667 0.83333333333333 0.81050142225148 44.956 > 4 *49 O 0.48261182975313 0.31594516308646 0.08333333333333 15.999 > 5 50 O 0.98261182975313 0.31594516308646 0.08333333333333 15.999 > 5 51 O 0.48261182975313 0.81594516308646 0.08333333333333 15.999 > 5 52 O 0.98261182975313 0.81594516308646 0.08333333333333 15.999 > 5 53 O 0.14927849641979 0.00000000000000 0.25000000000000 15.999 > 6 54 O 0.64927849641979 0.00000000000000 0.25000000000000 15.999 > 6 55 O 0.14927849641979 0.50000000000000 0.25000000000000 15.999 > 6 56 O 0.64927849641979 0.50000000000000 0.25000000000000 15.999 > 6 57 O 0.00000000000000 0.14927849641979 0.25000000000000 15.999 > 7 58 O 0.50000000000000 0.14927849641979 0.25000000000000 15.999 > 7 59 O 0.00000000000000 0.64927849641979 0.25000000000000 15.999 > 7 60 O 0.50000000000000 0.64927849641979 0.25000000000000 15.999 > 7 61 O 0.33333333333333 0.01738817024687 0.08333333333333 15.999 > 8 62 O 0.83333333333333 0.01738817024687 0.08333333333333 15.999 > 8 63 O 0.33333333333333 0.51738817024687 0.08333333333333 15.999 > 8 64 O 0.83333333333333 0.51738817024687 0.08333333333333 15.999 > 8 65 O 0.18405483691354 0.16666666666667 0.08333333333333 15.999 > 9 66 O 0.68405483691354 0.16666666666667 0.08333333333333 15.999 > 9 67 O 0.18405483691354 0.66666666666667 0.08333333333333 15.999 > 9 68 O 0.68405483691354 0.66666666666667 0.08333333333333 15.999 > 9 69 O 0.35072150358021 0.35072150358021 0.25000000000000 15.999 > 10 70 O 0.85072150358021 0.35072150358021 0.25000000000000 15.999 > 10 71 O 0.35072150358021 0.85072150358021 0.25000000000000 15.999 > 10 72 O 0.85072150358021 0.85072150358021 0.25000000000000 15.999 > 10 73 O 0.31594516308646 0.48261182975313 0.41666666666667 15.999 > 5 74 O 0.81594516308646 0.48261182975313 0.41666666666667 15.999 > 5 75 O 0.31594516308646 0.98261182975313 0.41666666666667 15.999 > 5 76 O 0.81594516308646 0.98261182975313 0.41666666666667 15.999 > 5 77 O 0.48261182975313 0.16666666666667 0.58333333333333 15.999 > 6 78 O 0.98261182975313 0.16666666666667 0.58333333333333 15.999 > 6 79 O 0.48261182975313 0.66666666666667 0.58333333333333 15.999 > 6 80 O 0.98261182975313 0.66666666666667 0.58333333333333 15.999 > 6 81 O 0.33333333333333 0.31594516308646 0.58333333333333 15.999 > 7 82 O 0.83333333333333 0.31594516308646 0.58333333333333 15.999 > 7 83 O 0.33333333333333 0.81594516308646 0.58333333333333 15.999 > 7 84 O 0.83333333333333 0.81594516308646 0.58333333333333 15.999 > 7 85 O 0.16666666666667 0.18405483691354 0.41666666666667 15.999 > 8 86 O 0.66666666666667 0.18405483691354 0.41666666666667 15.999 > 8 87 O 0.16666666666667 0.68405483691354 0.41666666666667 15.999 > 8 88 O 0.66666666666667 0.68405483691354 0.41666666666667 15.999 > 8 89 O 0.01738817024687 0.33333333333333 0.41666666666667 15.999 > 9 90 O 0.51738817024687 0.33333333333333 0.41666666666667 15.999 > 9 91 O 0.01738817024687 0.83333333333333 0.41666666666667 15.999 > 9 92 O 0.51738817024687 0.83333333333333 0.41666666666667 15.999 > 9 93 O 0.18405483691354 0.01738817024687 0.58333333333333 15.999 > 10 94 O 0.68405483691354 0.01738817024687 0.58333333333333 15.999 > 10 95 O 0.18405483691354 0.51738817024687 0.58333333333333 15.999 > 10 96 O 0.68405483691354 0.51738817024687 0.58333333333333 15.999 > 10 97 O 0.14927849641979 0.14927849641979 0.75000000000000 15.999 > 5 98 O 0.64927849641979 0.14927849641979 0.75000000000000 15.999 > 5 99 O 0.14927849641979 0.64927849641979 0.75000000000000 15.999 > 5 100 O 0.64927849641979 0.64927849641979 0.75000000000000 15.999 > 5 101 O 0.31594516308646 0.33333333333333 0.91666666666667 15.999 > 6 102 O 0.81594516308646 0.33333333333333 0.91666666666667 15.999 > 6 103 O 0.31594516308646 0.83333333333333 0.91666666666667 15.999 > 6 104 O 0.81594516308646 0.83333333333333 0.91666666666667 15.999 > 6 105 O 0.16666666666667 0.48261182975313 0.91666666666667 15.999 > 7 106 O 0.66666666666667 0.48261182975313 0.91666666666667 15.999 > 7 107 O 0.16666666666667 0.98261182975313 0.91666666666667 15.999 > 7 108 O 0.66666666666667 0.98261182975313 0.91666666666667 15.999 > 7 109 O 0.00000000000000 0.35072150358021 0.75000000000000 15.999 > 8 110 O 0.50000000000000 0.35072150358021 0.75000000000000 15.999 > 8 111 O 0.00000000000000 0.85072150358021 0.75000000000000 15.999 > 8 112 O 0.50000000000000 0.85072150358021 0.75000000000000 15.999 > 8 113 O 0.35072150358021 0.00000000000000 0.75000000000000 15.999 > 9 114 O 0.85072150358021 0.00000000000000 0.75000000000000 15.999 > 9 115 O 0.35072150358021 0.50000000000000 0.75000000000000 15.999 > 9 116 O 0.85072150358021 0.50000000000000 0.75000000000000 15.999 > 9 117 O 0.01738817024687 0.18405483691354 0.91666666666667 15.999 > 10 118 O 0.51738817024687 0.18405483691354 0.91666666666667 15.999 > 10 119 O 0.01738817024687 0.68405483691354 0.91666666666667 15.999 > 10 120 O 0.51738817024687 0.68405483691354 0.91666666666667 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9456296 -0.0000000 0.0000000 0.0000000 4.9456296 0.0000000 0.0000000 0.0000000 4.5807916 -------------------------- Born effective charges -------------------------- 1 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 2 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 3 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 4 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 5 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 6 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 7 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 8 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 9 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 10 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 160 - Time: 0.445 Solver_block: 160 / 160 - Time: 0.305 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.765 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:40:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:40:57]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.661123179359304 1.536400183949844 4.717554976666662 b -2.661123179359299 1.536400183949844 4.717554976666662 c 0.000000000000003 -3.072800367899692 4.717554976666662 Atomic positions (fractional): 1 Sc 0.85616524441519 0.85616524441519 0.85616524441519 44.956 2 Sc 0.64383475558481 0.64383475558481 0.64383475558481 44.956 3 Sc 0.35616524441519 0.35616524441519 0.35616524441519 44.956 4 Sc 0.14383475558481 0.14383475558481 0.14383475558481 44.956 5 O 0.04855699283958 0.75000000000000 0.45144300716042 15.999 6 O 0.54855699283958 0.95144300716042 0.25000000000000 15.999 7 O 0.25000000000000 0.54855699283958 0.95144300716042 15.999 8 O 0.75000000000000 0.45144300716042 0.04855699283958 15.999 9 O 0.45144300716041 0.04855699283958 0.75000000000000 15.999 10 O 0.95144300716042 0.25000000000000 0.54855699283958 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.644492717437206 0.000000000000000 0.000000000000000 b -5.322246358718604 9.218401103699073 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152664930000000 Atomic positions (fractional): 1 Sc 0.33333333333333 0.16666666666667 0.18949857774852 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.18949857774852 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.18949857774852 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.18949857774852 44.956 > 1 5 Sc 0.16666666666667 0.33333333333333 0.31050142225148 44.956 > 5 6 Sc 0.66666666666667 0.33333333333333 0.31050142225148 44.956 > 5 7 Sc 0.16666666666667 0.83333333333333 0.31050142225148 44.956 > 5 8 Sc 0.66666666666667 0.83333333333333 0.31050142225148 44.956 > 5 9 Sc 0.16666666666667 0.33333333333333 0.02283191108185 44.956 > 9 10 Sc 0.66666666666667 0.33333333333333 0.02283191108185 44.956 > 9 11 Sc 0.16666666666667 0.83333333333333 0.02283191108185 44.956 > 9 12 Sc 0.66666666666667 0.83333333333333 0.02283191108185 44.956 > 9 13 Sc 0.00000000000000 0.00000000000000 0.14383475558481 44.956 > 13 14 Sc 0.50000000000000 0.00000000000000 0.14383475558481 44.956 > 13 15 Sc 0.00000000000000 0.50000000000000 0.14383475558481 44.956 > 13 16 Sc 0.50000000000000 0.50000000000000 0.14383475558481 44.956 > 13 17 Sc 0.16666666666667 0.33333333333333 0.52283191108185 44.956 > 1 18 Sc 0.66666666666667 0.33333333333333 0.52283191108185 44.956 > 1 19 Sc 0.16666666666667 0.83333333333333 0.52283191108185 44.956 > 1 20 Sc 0.66666666666667 0.83333333333333 0.52283191108185 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.64383475558481 44.956 > 5 22 Sc 0.50000000000000 0.00000000000000 0.64383475558481 44.956 > 5 23 Sc 0.00000000000000 0.50000000000000 0.64383475558481 44.956 > 5 24 Sc 0.50000000000000 0.50000000000000 0.64383475558481 44.956 > 5 25 Sc 0.00000000000000 0.00000000000000 0.35616524441519 44.956 > 9 26 Sc 0.50000000000000 0.00000000000000 0.35616524441519 44.956 > 9 27 Sc 0.00000000000000 0.50000000000000 0.35616524441519 44.956 > 9 28 Sc 0.50000000000000 0.50000000000000 0.35616524441519 44.956 > 9 29 Sc 0.33333333333333 0.16666666666667 0.47716808891815 44.956 > 13 30 Sc 0.83333333333333 0.16666666666667 0.47716808891815 44.956 > 13 31 Sc 0.33333333333333 0.66666666666667 0.47716808891815 44.956 > 13 32 Sc 0.83333333333333 0.66666666666667 0.47716808891815 44.956 > 13 33 Sc 0.00000000000000 0.00000000000000 0.85616524441519 44.956 > 1 34 Sc 0.50000000000000 0.00000000000000 0.85616524441519 44.956 > 1 35 Sc 0.00000000000000 0.50000000000000 0.85616524441519 44.956 > 1 36 Sc 0.50000000000000 0.50000000000000 0.85616524441519 44.956 > 1 37 Sc 0.33333333333333 0.16666666666667 0.97716808891815 44.956 > 5 38 Sc 0.83333333333333 0.16666666666667 0.97716808891815 44.956 > 5 39 Sc 0.33333333333333 0.66666666666667 0.97716808891815 44.956 > 5 40 Sc 0.83333333333333 0.66666666666667 0.97716808891815 44.956 > 5 41 Sc 0.33333333333333 0.16666666666667 0.68949857774852 44.956 > 9 42 Sc 0.83333333333333 0.16666666666667 0.68949857774852 44.956 > 9 43 Sc 0.33333333333333 0.66666666666667 0.68949857774852 44.956 > 9 44 Sc 0.83333333333333 0.66666666666667 0.68949857774852 44.956 > 9 45 Sc 0.16666666666667 0.33333333333333 0.81050142225148 44.956 > 13 46 Sc 0.66666666666667 0.33333333333333 0.81050142225148 44.956 > 13 47 Sc 0.16666666666667 0.83333333333333 0.81050142225148 44.956 > 13 48 Sc 0.66666666666667 0.83333333333333 0.81050142225148 44.956 > 13 49 O 0.48261182975313 0.31594516308646 0.08333333333333 15.999 > 49 50 O 0.98261182975313 0.31594516308646 0.08333333333333 15.999 > 49 51 O 0.48261182975313 0.81594516308646 0.08333333333333 15.999 > 49 52 O 0.98261182975313 0.81594516308646 0.08333333333333 15.999 > 49 53 O 0.14927849641979 0.00000000000000 0.25000000000000 15.999 > 53 54 O 0.64927849641979 0.00000000000000 0.25000000000000 15.999 > 53 55 O 0.14927849641979 0.50000000000000 0.25000000000000 15.999 > 53 56 O 0.64927849641979 0.50000000000000 0.25000000000000 15.999 > 53 57 O 0.00000000000000 0.14927849641979 0.25000000000000 15.999 > 57 58 O 0.50000000000000 0.14927849641979 0.25000000000000 15.999 > 57 59 O 0.00000000000000 0.64927849641979 0.25000000000000 15.999 > 57 60 O 0.50000000000000 0.64927849641979 0.25000000000000 15.999 > 57 61 O 0.33333333333333 0.01738817024687 0.08333333333333 15.999 > 61 62 O 0.83333333333333 0.01738817024687 0.08333333333333 15.999 > 61 63 O 0.33333333333333 0.51738817024687 0.08333333333333 15.999 > 61 64 O 0.83333333333333 0.51738817024687 0.08333333333333 15.999 > 61 65 O 0.18405483691354 0.16666666666667 0.08333333333333 15.999 > 65 66 O 0.68405483691354 0.16666666666667 0.08333333333333 15.999 > 65 67 O 0.18405483691354 0.66666666666667 0.08333333333333 15.999 > 65 68 O 0.68405483691354 0.66666666666667 0.08333333333333 15.999 > 65 69 O 0.35072150358021 0.35072150358021 0.25000000000000 15.999 > 69 70 O 0.85072150358021 0.35072150358021 0.25000000000000 15.999 > 69 71 O 0.35072150358021 0.85072150358021 0.25000000000000 15.999 > 69 72 O 0.85072150358021 0.85072150358021 0.25000000000000 15.999 > 69 73 O 0.31594516308646 0.48261182975313 0.41666666666667 15.999 > 49 74 O 0.81594516308646 0.48261182975313 0.41666666666667 15.999 > 49 75 O 0.31594516308646 0.98261182975313 0.41666666666667 15.999 > 49 76 O 0.81594516308646 0.98261182975313 0.41666666666667 15.999 > 49 77 O 0.48261182975313 0.16666666666667 0.58333333333333 15.999 > 53 78 O 0.98261182975313 0.16666666666667 0.58333333333333 15.999 > 53 79 O 0.48261182975313 0.66666666666667 0.58333333333333 15.999 > 53 80 O 0.98261182975313 0.66666666666667 0.58333333333333 15.999 > 53 81 O 0.33333333333333 0.31594516308646 0.58333333333333 15.999 > 57 82 O 0.83333333333333 0.31594516308646 0.58333333333333 15.999 > 57 83 O 0.33333333333333 0.81594516308646 0.58333333333333 15.999 > 57 84 O 0.83333333333333 0.81594516308646 0.58333333333333 15.999 > 57 85 O 0.16666666666667 0.18405483691354 0.41666666666667 15.999 > 61 86 O 0.66666666666667 0.18405483691354 0.41666666666667 15.999 > 61 87 O 0.16666666666667 0.68405483691354 0.41666666666667 15.999 > 61 88 O 0.66666666666667 0.68405483691354 0.41666666666667 15.999 > 61 89 O 0.01738817024687 0.33333333333333 0.41666666666667 15.999 > 65 90 O 0.51738817024687 0.33333333333333 0.41666666666667 15.999 > 65 91 O 0.01738817024687 0.83333333333333 0.41666666666667 15.999 > 65 92 O 0.51738817024687 0.83333333333333 0.41666666666667 15.999 > 65 93 O 0.18405483691354 0.01738817024687 0.58333333333333 15.999 > 69 94 O 0.68405483691354 0.01738817024687 0.58333333333333 15.999 > 69 95 O 0.18405483691354 0.51738817024687 0.58333333333333 15.999 > 69 96 O 0.68405483691354 0.51738817024687 0.58333333333333 15.999 > 69 97 O 0.14927849641979 0.14927849641979 0.75000000000000 15.999 > 49 98 O 0.64927849641979 0.14927849641979 0.75000000000000 15.999 > 49 99 O 0.14927849641979 0.64927849641979 0.75000000000000 15.999 > 49 100 O 0.64927849641979 0.64927849641979 0.75000000000000 15.999 > 49 101 O 0.31594516308646 0.33333333333333 0.91666666666667 15.999 > 53 102 O 0.81594516308646 0.33333333333333 0.91666666666667 15.999 > 53 103 O 0.31594516308646 0.83333333333333 0.91666666666667 15.999 > 53 104 O 0.81594516308646 0.83333333333333 0.91666666666667 15.999 > 53 105 O 0.16666666666667 0.48261182975313 0.91666666666667 15.999 > 57 106 O 0.66666666666667 0.48261182975313 0.91666666666667 15.999 > 57 107 O 0.16666666666667 0.98261182975313 0.91666666666667 15.999 > 57 108 O 0.66666666666667 0.98261182975313 0.91666666666667 15.999 > 57 109 O 0.00000000000000 0.35072150358021 0.75000000000000 15.999 > 61 110 O 0.50000000000000 0.35072150358021 0.75000000000000 15.999 > 61 111 O 0.00000000000000 0.85072150358021 0.75000000000000 15.999 > 61 112 O 0.50000000000000 0.85072150358021 0.75000000000000 15.999 > 61 113 O 0.35072150358021 0.00000000000000 0.75000000000000 15.999 > 65 114 O 0.85072150358021 0.00000000000000 0.75000000000000 15.999 > 65 115 O 0.35072150358021 0.50000000000000 0.75000000000000 15.999 > 65 116 O 0.85072150358021 0.50000000000000 0.75000000000000 15.999 > 65 117 O 0.01738817024687 0.18405483691354 0.91666666666667 15.999 > 69 118 O 0.51738817024687 0.18405483691354 0.91666666666667 15.999 > 69 119 O 0.01738817024687 0.68405483691354 0.91666666666667 15.999 > 69 120 O 0.51738817024687 0.68405483691354 0.91666666666667 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9456296 -0.0000000 0.0000000 0.0000000 4.9456296 0.0000000 0.0000000 0.0000000 4.5807916 -------------------------- Born effective charges -------------------------- 1 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 2 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 3 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 4 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 5 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 6 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 7 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 8 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 9 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 10 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xy) 0.00000002 (xy) 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 23:41:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:05]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.661123179359304 1.536400183949844 4.717554976666662 b -2.661123179359299 1.536400183949844 4.717554976666662 c 0.000000000000003 -3.072800367899692 4.717554976666662 Atomic positions (fractional): 1 Sc 0.85616524441519 0.85616524441519 0.85616524441519 44.956 2 Sc 0.64383475558481 0.64383475558481 0.64383475558481 44.956 3 Sc 0.35616524441519 0.35616524441519 0.35616524441519 44.956 4 Sc 0.14383475558481 0.14383475558481 0.14383475558481 44.956 5 O 0.04855699283958 0.75000000000000 0.45144300716042 15.999 6 O 0.54855699283958 0.95144300716042 0.25000000000000 15.999 7 O 0.25000000000000 0.54855699283958 0.95144300716042 15.999 8 O 0.75000000000000 0.45144300716042 0.04855699283958 15.999 9 O 0.45144300716041 0.04855699283958 0.75000000000000 15.999 10 O 0.95144300716042 0.25000000000000 0.54855699283958 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.644492717437206 0.000000000000000 0.000000000000000 b -5.322246358718604 9.218401103699073 0.000000000000000 c 0.000000000000000 0.000000000000000 14.152664930000000 Atomic positions (fractional): 1 Sc 0.33333333333333 0.16666666666667 0.18949857774852 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.18949857774852 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.18949857774852 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.18949857774852 44.956 > 1 5 Sc 0.16666666666667 0.33333333333333 0.31050142225148 44.956 > 5 6 Sc 0.66666666666667 0.33333333333333 0.31050142225148 44.956 > 5 7 Sc 0.16666666666667 0.83333333333333 0.31050142225148 44.956 > 5 8 Sc 0.66666666666667 0.83333333333333 0.31050142225148 44.956 > 5 9 Sc 0.16666666666667 0.33333333333333 0.02283191108185 44.956 > 9 10 Sc 0.66666666666667 0.33333333333333 0.02283191108185 44.956 > 9 11 Sc 0.16666666666667 0.83333333333333 0.02283191108185 44.956 > 9 12 Sc 0.66666666666667 0.83333333333333 0.02283191108185 44.956 > 9 13 Sc 0.00000000000000 0.00000000000000 0.14383475558481 44.956 > 13 14 Sc 0.50000000000000 0.00000000000000 0.14383475558481 44.956 > 13 15 Sc 0.00000000000000 0.50000000000000 0.14383475558481 44.956 > 13 16 Sc 0.50000000000000 0.50000000000000 0.14383475558481 44.956 > 13 17 Sc 0.16666666666667 0.33333333333333 0.52283191108185 44.956 > 1 18 Sc 0.66666666666667 0.33333333333333 0.52283191108185 44.956 > 1 19 Sc 0.16666666666667 0.83333333333333 0.52283191108185 44.956 > 1 20 Sc 0.66666666666667 0.83333333333333 0.52283191108185 44.956 > 1 21 Sc 0.00000000000000 0.00000000000000 0.64383475558481 44.956 > 5 22 Sc 0.50000000000000 0.00000000000000 0.64383475558481 44.956 > 5 23 Sc 0.00000000000000 0.50000000000000 0.64383475558481 44.956 > 5 24 Sc 0.50000000000000 0.50000000000000 0.64383475558481 44.956 > 5 25 Sc 0.00000000000000 0.00000000000000 0.35616524441519 44.956 > 9 26 Sc 0.50000000000000 0.00000000000000 0.35616524441519 44.956 > 9 27 Sc 0.00000000000000 0.50000000000000 0.35616524441519 44.956 > 9 28 Sc 0.50000000000000 0.50000000000000 0.35616524441519 44.956 > 9 29 Sc 0.33333333333333 0.16666666666667 0.47716808891815 44.956 > 13 30 Sc 0.83333333333333 0.16666666666667 0.47716808891815 44.956 > 13 31 Sc 0.33333333333333 0.66666666666667 0.47716808891815 44.956 > 13 32 Sc 0.83333333333333 0.66666666666667 0.47716808891815 44.956 > 13 33 Sc 0.00000000000000 0.00000000000000 0.85616524441519 44.956 > 1 34 Sc 0.50000000000000 0.00000000000000 0.85616524441519 44.956 > 1 35 Sc 0.00000000000000 0.50000000000000 0.85616524441519 44.956 > 1 36 Sc 0.50000000000000 0.50000000000000 0.85616524441519 44.956 > 1 37 Sc 0.33333333333333 0.16666666666667 0.97716808891815 44.956 > 5 38 Sc 0.83333333333333 0.16666666666667 0.97716808891815 44.956 > 5 39 Sc 0.33333333333333 0.66666666666667 0.97716808891815 44.956 > 5 40 Sc 0.83333333333333 0.66666666666667 0.97716808891815 44.956 > 5 41 Sc 0.33333333333333 0.16666666666667 0.68949857774852 44.956 > 9 42 Sc 0.83333333333333 0.16666666666667 0.68949857774852 44.956 > 9 43 Sc 0.33333333333333 0.66666666666667 0.68949857774852 44.956 > 9 44 Sc 0.83333333333333 0.66666666666667 0.68949857774852 44.956 > 9 45 Sc 0.16666666666667 0.33333333333333 0.81050142225148 44.956 > 13 46 Sc 0.66666666666667 0.33333333333333 0.81050142225148 44.956 > 13 47 Sc 0.16666666666667 0.83333333333333 0.81050142225148 44.956 > 13 48 Sc 0.66666666666667 0.83333333333333 0.81050142225148 44.956 > 13 49 O 0.48261182975313 0.31594516308646 0.08333333333333 15.999 > 49 50 O 0.98261182975313 0.31594516308646 0.08333333333333 15.999 > 49 51 O 0.48261182975313 0.81594516308646 0.08333333333333 15.999 > 49 52 O 0.98261182975313 0.81594516308646 0.08333333333333 15.999 > 49 53 O 0.14927849641979 0.00000000000000 0.25000000000000 15.999 > 53 54 O 0.64927849641979 0.00000000000000 0.25000000000000 15.999 > 53 55 O 0.14927849641979 0.50000000000000 0.25000000000000 15.999 > 53 56 O 0.64927849641979 0.50000000000000 0.25000000000000 15.999 > 53 57 O 0.00000000000000 0.14927849641979 0.25000000000000 15.999 > 57 58 O 0.50000000000000 0.14927849641979 0.25000000000000 15.999 > 57 59 O 0.00000000000000 0.64927849641979 0.25000000000000 15.999 > 57 60 O 0.50000000000000 0.64927849641979 0.25000000000000 15.999 > 57 61 O 0.33333333333333 0.01738817024687 0.08333333333333 15.999 > 61 62 O 0.83333333333333 0.01738817024687 0.08333333333333 15.999 > 61 63 O 0.33333333333333 0.51738817024687 0.08333333333333 15.999 > 61 64 O 0.83333333333333 0.51738817024687 0.08333333333333 15.999 > 61 65 O 0.18405483691354 0.16666666666667 0.08333333333333 15.999 > 65 66 O 0.68405483691354 0.16666666666667 0.08333333333333 15.999 > 65 67 O 0.18405483691354 0.66666666666667 0.08333333333333 15.999 > 65 68 O 0.68405483691354 0.66666666666667 0.08333333333333 15.999 > 65 69 O 0.35072150358021 0.35072150358021 0.25000000000000 15.999 > 69 70 O 0.85072150358021 0.35072150358021 0.25000000000000 15.999 > 69 71 O 0.35072150358021 0.85072150358021 0.25000000000000 15.999 > 69 72 O 0.85072150358021 0.85072150358021 0.25000000000000 15.999 > 69 73 O 0.31594516308646 0.48261182975313 0.41666666666667 15.999 > 49 74 O 0.81594516308646 0.48261182975313 0.41666666666667 15.999 > 49 75 O 0.31594516308646 0.98261182975313 0.41666666666667 15.999 > 49 76 O 0.81594516308646 0.98261182975313 0.41666666666667 15.999 > 49 77 O 0.48261182975313 0.16666666666667 0.58333333333333 15.999 > 53 78 O 0.98261182975313 0.16666666666667 0.58333333333333 15.999 > 53 79 O 0.48261182975313 0.66666666666667 0.58333333333333 15.999 > 53 80 O 0.98261182975313 0.66666666666667 0.58333333333333 15.999 > 53 81 O 0.33333333333333 0.31594516308646 0.58333333333333 15.999 > 57 82 O 0.83333333333333 0.31594516308646 0.58333333333333 15.999 > 57 83 O 0.33333333333333 0.81594516308646 0.58333333333333 15.999 > 57 84 O 0.83333333333333 0.81594516308646 0.58333333333333 15.999 > 57 85 O 0.16666666666667 0.18405483691354 0.41666666666667 15.999 > 61 86 O 0.66666666666667 0.18405483691354 0.41666666666667 15.999 > 61 87 O 0.16666666666667 0.68405483691354 0.41666666666667 15.999 > 61 88 O 0.66666666666667 0.68405483691354 0.41666666666667 15.999 > 61 89 O 0.01738817024687 0.33333333333333 0.41666666666667 15.999 > 65 90 O 0.51738817024687 0.33333333333333 0.41666666666667 15.999 > 65 91 O 0.01738817024687 0.83333333333333 0.41666666666667 15.999 > 65 92 O 0.51738817024687 0.83333333333333 0.41666666666667 15.999 > 65 93 O 0.18405483691354 0.01738817024687 0.58333333333333 15.999 > 69 94 O 0.68405483691354 0.01738817024687 0.58333333333333 15.999 > 69 95 O 0.18405483691354 0.51738817024687 0.58333333333333 15.999 > 69 96 O 0.68405483691354 0.51738817024687 0.58333333333333 15.999 > 69 97 O 0.14927849641979 0.14927849641979 0.75000000000000 15.999 > 49 98 O 0.64927849641979 0.14927849641979 0.75000000000000 15.999 > 49 99 O 0.14927849641979 0.64927849641979 0.75000000000000 15.999 > 49 100 O 0.64927849641979 0.64927849641979 0.75000000000000 15.999 > 49 101 O 0.31594516308646 0.33333333333333 0.91666666666667 15.999 > 53 102 O 0.81594516308646 0.33333333333333 0.91666666666667 15.999 > 53 103 O 0.31594516308646 0.83333333333333 0.91666666666667 15.999 > 53 104 O 0.81594516308646 0.83333333333333 0.91666666666667 15.999 > 53 105 O 0.16666666666667 0.48261182975313 0.91666666666667 15.999 > 57 106 O 0.66666666666667 0.48261182975313 0.91666666666667 15.999 > 57 107 O 0.16666666666667 0.98261182975313 0.91666666666667 15.999 > 57 108 O 0.66666666666667 0.98261182975313 0.91666666666667 15.999 > 57 109 O 0.00000000000000 0.35072150358021 0.75000000000000 15.999 > 61 110 O 0.50000000000000 0.35072150358021 0.75000000000000 15.999 > 61 111 O 0.00000000000000 0.85072150358021 0.75000000000000 15.999 > 61 112 O 0.50000000000000 0.85072150358021 0.75000000000000 15.999 > 61 113 O 0.35072150358021 0.00000000000000 0.75000000000000 15.999 > 65 114 O 0.85072150358021 0.00000000000000 0.75000000000000 15.999 > 65 115 O 0.35072150358021 0.50000000000000 0.75000000000000 15.999 > 65 116 O 0.85072150358021 0.50000000000000 0.75000000000000 15.999 > 65 117 O 0.01738817024687 0.18405483691354 0.91666666666667 15.999 > 69 118 O 0.51738817024687 0.18405483691354 0.91666666666667 15.999 > 69 119 O 0.01738817024687 0.68405483691354 0.91666666666667 15.999 > 69 120 O 0.51738817024687 0.68405483691354 0.91666666666667 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9456296 -0.0000000 0.0000000 0.0000000 4.9456296 0.0000000 0.0000000 0.0000000 4.5807916 -------------------------- Born effective charges -------------------------- 1 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 2 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 3 Sc 4.0899875 -0.0529993 0.0000000 0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 4 Sc 4.0899875 0.0529993 0.0000000 -0.0529993 4.0899875 0.0000000 0.0000000 0.0000000 3.6528762 5 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 6 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 7 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 8 O -2.6588548 0.1174392 -0.6037368 0.1174392 -2.7944619 -0.3485676 -0.6920901 -0.3995784 -2.4352508 9 O -2.8622655 0.0000000 -0.0000000 0.0000000 -2.5910513 0.6971352 0.0000000 0.7991568 -2.4352508 10 O -2.6588548 -0.1174392 0.6037368 -0.1174392 -2.7944619 -0.3485676 0.6920901 -0.3995784 -2.4352508 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 11 11 11 ] 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: 0.85, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 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 6.159 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.530 ( 0.000 0.000 0.000) 0.000 11.821 ( 0.000 0.000 0.000) 0.000 12.016 ( 0.000 0.000 0.000) 0.000 12.016 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.532 ( 0.000 0.000 0.000) 0.000 13.930 ( 0.000 0.000 0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 17.557 ( 0.000 0.000 0.000) 0.000 19.142 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 36.736 21.209 5.023) 42.715 0.920 ( 34.784 20.083 17.406) 43.775 1.878 ( 74.522 43.025 24.789) 89.550 6.017 ( -12.008 -6.933 -2.018) 14.011 7.373 ( -15.129 -8.735 -25.796) 31.155 7.499 ( -22.661 -13.083 11.376) 28.532 7.955 ( -3.756 -2.168 -6.385) 7.718 8.214 ( 0.378 0.218 19.767) 19.772 8.380 ( 6.400 3.695 -12.569) 14.580 8.663 ( -9.102 -5.255 15.004) 18.319 9.043 ( -4.522 -2.611 -3.216) 6.132 9.090 ( 2.952 1.705 5.247) 6.257 9.169 ( 8.088 4.670 -0.609) 9.359 10.148 ( 8.177 4.721 -11.054) 14.537 10.205 ( 1.789 1.033 8.104) 8.363 10.523 ( 2.932 1.693 1.678) 3.779 10.822 ( -0.659 -0.380 6.313) 6.359 11.765 ( -4.905 -2.832 0.189) 5.667 12.048 ( 2.197 1.268 2.503) 3.564 13.056 ( -6.848 -3.954 -0.784) 7.946 13.059 ( -6.952 -4.014 0.031) 8.027 13.304 ( 0.075 0.043 -31.679) 31.679 13.872 ( -6.694 -3.865 5.520) 9.498 14.301 ( 1.734 1.001 9.050) 9.269 14.417 ( -3.880 -2.240 2.291) 5.032 15.485 ( -7.168 -4.138 -0.414) 8.287 15.786 ( 16.694 9.638 -0.266) 19.279 17.697 ( 11.863 6.849 -2.605) 13.944 19.116 ( -2.827 -1.632 2.616) 4.183 21.273 ( 1.116 0.644 -18.849) 18.893 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 35.984 20.775 4.599) 41.804 1.795 ( 32.699 18.879 15.160) 40.687 3.687 ( 70.318 40.598 22.320) 84.208 5.608 ( -20.741 -11.975 -4.285) 24.330 6.880 ( -14.302 -8.257 -22.887) 28.223 7.008 ( -26.526 -15.315 12.517) 33.088 7.686 ( -16.964 -9.794 -7.745) 21.064 8.218 ( -7.021 -4.053 10.163) 13.000 8.287 ( -3.873 -2.236 -10.387) 11.309 8.674 ( 2.337 1.349 7.204) 7.693 8.911 ( -2.537 -1.465 -8.056) 8.572 9.200 ( 2.088 1.205 6.816) 7.230 9.446 ( 10.218 5.900 14.238) 18.492 10.116 ( -6.187 -3.572 -8.325) 10.970 10.287 ( 11.443 6.607 -18.303) 22.575 10.754 ( 6.969 4.024 18.563) 20.232 10.887 ( 5.214 3.010 -0.386) 6.033 11.626 ( -6.212 -3.587 -1.885) 7.417 12.139 ( 2.807 1.621 7.193) 7.890 12.826 ( -12.762 -7.368 -0.766) 14.756 12.838 ( -10.256 -5.922 -2.507) 12.106 13.115 ( -2.301 -1.328 -17.173) 17.377 13.711 ( -10.077 -5.818 5.464) 12.855 14.306 ( -7.314 -4.223 3.508) 9.146 14.410 ( 3.889 2.245 3.176) 5.501 15.291 ( -8.620 -4.977 -2.023) 10.157 16.249 ( 22.089 12.753 1.399) 25.544 17.993 ( 15.005 8.663 -6.459) 18.491 19.066 ( -3.633 -2.097 7.449) 8.549 21.127 ( -5.286 -3.052 -11.644) 13.147 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 34.139 19.710 3.231) 39.553 2.599 ( 30.081 17.367 12.452) 36.899 5.107 ( -19.204 -11.087 -2.875) 22.360 5.283 ( 53.544 30.914 15.603) 63.766 6.405 ( -15.671 -9.048 -20.188) 27.111 6.472 ( -25.145 -14.518 11.103) 31.086 7.172 ( -18.849 -10.883 -6.896) 22.832 8.093 ( -6.932 -4.002 4.602) 9.233 8.173 ( -2.835 -1.637 -2.439) 4.082 8.803 ( 5.675 3.276 4.038) 7.697 8.826 ( -1.033 -0.596 -6.772) 6.877 9.239 ( -2.217 -1.280 6.305) 6.805 9.764 ( 6.328 3.653 21.468) 22.677 9.906 ( -5.367 -3.099 -12.048) 13.548 10.404 ( 10.109 5.836 -23.151) 25.927 10.966 ( 0.710 0.410 19.369) 19.387 11.061 ( 11.049 6.379 -4.995) 13.701 11.446 ( -9.698 -5.599 -2.942) 11.579 12.240 ( -1.575 -0.909 12.130) 12.266 12.542 ( -7.568 -4.370 -2.199) 9.011 12.599 ( -8.593 -4.961 -3.661) 10.577 12.982 ( -1.369 -0.791 -11.455) 11.563 13.511 ( -9.453 -5.458 4.275) 11.722 14.140 ( -9.168 -5.293 4.204) 11.391 14.507 ( 3.310 1.911 1.119) 3.982 15.074 ( -8.407 -4.854 -4.988) 10.914 16.762 ( 21.076 12.168 3.110) 24.534 18.213 ( 7.662 4.424 -11.619) 14.604 19.104 ( 2.156 1.245 14.539) 14.750 20.883 ( -9.657 -5.575 -11.077) 15.717 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( 31.014 17.906 0.999) 35.826 3.327 ( 27.550 15.906 10.187) 33.403 4.757 ( -11.182 -6.456 1.182) 12.966 5.517 ( -30.232 -17.454 3.838) 35.119 5.927 ( -14.221 -8.210 -16.900) 23.564 6.268 ( -10.270 -5.929 -5.071) 12.897 7.329 ( 38.083 21.987 14.151) 46.195 7.996 ( -3.026 -1.747 1.929) 3.992 8.107 ( -2.297 -1.326 -0.660) 2.733 8.764 ( -1.325 -0.765 -5.352) 5.566 8.971 ( 3.995 2.306 10.962) 11.893 9.235 ( 1.747 1.008 3.421) 3.971 9.657 ( -8.719 -5.034 -8.430) 13.131 10.053 ( 4.451 2.570 21.641) 22.243 10.445 ( 7.422 4.285 -26.126) 27.496 10.931 ( -17.858 -10.310 -4.473) 21.100 11.198 ( -6.162 -3.558 17.131) 18.550 11.271 ( 10.638 6.142 -11.741) 16.992 12.168 ( -5.609 -3.238 6.516) 9.187 12.408 ( -5.942 -3.431 -4.314) 8.105 12.567 ( 4.824 2.785 4.868) 7.398 12.889 ( -2.470 -1.426 -5.494) 6.190 13.387 ( -1.822 -1.052 1.520) 2.596 13.943 ( -10.654 -6.151 4.088) 12.964 14.573 ( 1.985 1.146 1.071) 2.530 14.856 ( -6.805 -3.929 -6.987) 10.515 17.232 ( 17.871 10.318 4.553) 21.132 18.175 ( -3.531 -2.038 -11.261) 11.976 19.360 ( 10.582 6.110 16.352) 20.414 20.552 ( -12.654 -7.306 -12.270) 19.081 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.976 ( 23.583 13.616 7.483) 28.241 3.999 ( 28.770 16.610 0.307) 33.222 4.504 ( -13.555 -7.826 -2.777) 15.896 4.760 ( -33.539 -19.364 1.119) 38.743 5.677 ( 1.913 1.104 -6.713) 7.067 5.897 ( -15.377 -8.878 -2.416) 17.919 7.982 ( 0.995 0.575 0.042) 1.150 8.020 ( -1.869 -1.079 3.642) 4.234 8.317 ( 29.186 16.850 0.797) 33.710 8.674 ( -5.451 -3.147 -2.919) 6.938 9.116 ( 4.093 2.363 15.260) 15.975 9.383 ( -10.418 -6.015 -8.502) 14.731 9.503 ( 19.514 11.267 9.578) 24.485 10.155 ( -18.387 -10.616 -4.191) 21.641 10.344 ( -12.704 -7.335 14.619) 20.710 10.408 ( 4.307 2.487 -26.823) 27.280 11.284 ( -1.357 -0.784 21.859) 21.915 11.352 ( 5.100 2.945 -19.041) 19.931 12.157 ( 1.308 0.755 4.646) 4.885 12.262 ( -4.611 -2.662 -4.421) 6.921 12.701 ( 3.647 2.106 4.603) 6.239 12.797 ( -3.267 -1.886 -2.322) 4.430 13.469 ( 8.296 4.790 -0.725) 9.606 13.704 ( -11.899 -6.870 2.309) 13.933 14.621 ( 1.466 0.846 2.746) 3.226 14.697 ( -3.378 -1.950 -5.599) 6.824 17.631 ( 14.121 8.153 6.174) 17.436 17.953 ( -9.889 -5.709 -8.401) 14.176 19.747 ( 13.754 7.941 15.191) 21.978 20.161 ( -14.082 -8.130 -13.801) 21.328 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 38.270 31.630) 49.649 1.186 ( 0.000 39.137 29.574) 49.054 1.901 ( 0.000 74.401 31.637) 80.848 6.010 ( -0.000 -12.667 -2.674) 12.946 7.093 ( -0.000 -26.178 -25.402) 36.477 7.676 ( -0.000 -1.167 -13.024) 13.076 7.972 ( 0.000 -12.823 14.213) 19.142 8.134 ( 0.000 -5.867 3.082) 6.627 8.426 ( 0.000 2.426 5.324) 5.851 8.764 ( 0.000 -14.755 9.779) 17.701 8.977 ( -0.000 -0.864 -4.534) 4.616 9.134 ( 0.000 4.452 5.186) 6.835 9.351 ( 0.000 7.546 10.008) 12.534 9.963 ( -0.000 -4.790 -13.095) 13.943 10.140 ( 0.000 8.824 3.006) 9.322 10.442 ( -0.000 -1.213 -8.384) 8.471 11.079 ( 0.000 2.828 20.484) 20.679 11.774 ( 0.000 -5.969 0.608) 6.000 12.030 ( 0.000 0.757 0.470) 0.891 12.976 ( -0.000 -0.614 -14.778) 14.790 13.043 ( -0.000 -7.140 -1.421) 7.280 13.294 ( -0.000 16.815 -20.192) 26.276 13.942 ( 0.000 -7.900 12.218) 14.550 14.338 ( 0.000 -4.770 11.244) 12.214 14.381 ( -0.000 -5.961 -1.337) 6.109 15.463 ( -0.000 -8.806 -2.703) 9.212 15.732 ( -0.000 17.095 -3.494) 17.449 17.669 ( -0.000 13.176 -5.297) 14.201 19.134 ( 0.000 -3.745 4.374) 5.758 21.132 ( -0.000 9.902 -23.667) 25.654 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 2.967 31.929 30.607) 44.329 1.883 ( 13.237 40.050 18.688) 46.135 3.317 ( 48.396 60.533 28.379) 82.533 5.727 ( -12.795 -16.965 -4.031) 21.628 6.647 ( -2.667 -25.684 -22.524) 34.265 7.401 ( -19.080 -6.720 -1.656) 20.297 7.818 ( -9.900 -9.443 1.391) 13.752 8.143 ( 2.155 -6.918 -4.608) 8.587 8.354 ( -6.651 -7.243 4.727) 10.911 8.629 ( 0.075 -12.346 4.389) 13.103 8.888 ( -3.300 -2.376 -6.412) 7.593 9.299 ( 4.231 4.405 5.335) 8.110 9.470 ( 3.085 8.114 15.739) 17.974 9.878 ( 8.462 -7.627 -20.154) 23.150 10.207 ( -4.826 6.849 -8.602) 12.008 10.601 ( 15.436 3.732 5.414) 16.778 11.163 ( -7.538 12.854 14.177) 20.567 11.663 ( -4.349 -5.973 -1.722) 7.587 12.087 ( 5.629 -2.867 2.552) 6.813 12.829 ( -5.809 -8.092 -4.110) 10.776 12.913 ( -5.926 -5.589 -2.045) 8.398 13.240 ( -9.797 12.151 -12.459) 19.971 13.840 ( -8.610 -10.500 10.870) 17.393 14.321 ( 1.242 -7.290 0.546) 7.415 14.384 ( 1.172 -2.678 7.098) 7.676 15.295 ( -4.402 -10.219 -3.135) 11.560 16.083 ( 17.078 20.315 -2.892) 26.697 17.848 ( 8.695 14.006 -8.518) 18.556 19.114 ( -0.868 -5.238 7.230) 8.970 21.061 ( -0.878 -0.544 -16.041) 16.074 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 16.338 22.847 22.078) 35.726 2.626 ( 17.040 35.562 13.755) 41.764 4.886 ( 49.835 47.394 21.039) 71.919 5.259 ( -16.860 -16.206 -3.650) 23.669 6.215 ( -4.021 -24.930 -17.336) 30.630 6.934 ( -26.794 -9.412 3.989) 28.678 7.402 ( -22.310 -8.436 -6.232) 24.652 8.060 ( 0.630 -7.903 -1.720) 8.112 8.219 ( -4.129 -6.493 2.892) 8.220 8.612 ( 9.342 -9.349 -2.991) 13.551 8.791 ( -0.329 -1.348 -6.147) 6.302 9.378 ( -3.713 1.802 10.126) 10.934 9.678 ( 9.616 -13.014 -5.640) 17.136 9.889 ( 6.438 6.785 4.105) 10.214 10.154 ( 1.456 5.053 -14.300) 15.236 10.890 ( 9.694 6.035 1.441) 11.510 11.278 ( -6.622 14.691 11.392) 19.735 11.517 ( -5.588 -3.568 -3.332) 7.420 12.179 ( 8.837 -8.662 4.610) 13.205 12.575 ( -11.405 -10.545 1.983) 15.659 12.752 ( -8.173 0.359 0.281) 8.185 13.076 ( -11.877 8.933 -9.618) 17.703 13.638 ( -9.420 -9.459 7.623) 15.373 14.229 ( -4.245 -6.961 2.034) 8.403 14.447 ( 4.021 -2.313 4.615) 6.543 15.086 ( -5.656 -8.989 -5.684) 12.046 16.588 ( 19.250 18.859 -0.152) 26.949 18.064 ( 8.491 9.717 -12.061) 17.663 19.132 ( 2.723 -4.074 11.580) 12.574 20.873 ( -5.813 -6.013 -14.022) 16.327 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 23.120 15.129 15.188) 31.529 3.325 ( 17.423 30.497 9.692) 36.436 4.869 ( -11.194 -10.771 1.422) 15.599 5.663 ( -7.441 -20.362 -1.687) 21.744 5.959 ( -3.279 3.061 -10.654) 11.560 6.456 ( -16.153 -0.316 -0.699) 16.171 7.163 ( 9.910 12.681 9.252) 18.564 7.979 ( -0.142 -8.640 1.928) 8.854 8.124 ( -2.261 -3.985 -0.200) 4.586 8.676 ( 7.347 -4.368 -7.458) 11.343 8.823 ( 10.879 -0.333 -2.664) 11.205 9.345 ( -6.722 -2.856 10.822) 13.056 9.560 ( 2.996 -12.844 -12.445) 18.133 10.123 ( 2.729 3.305 4.055) 5.900 10.204 ( 9.184 5.985 -3.983) 11.664 11.059 ( 2.622 3.723 -7.392) 8.682 11.252 ( -15.490 3.672 -4.050) 16.426 11.386 ( -4.469 2.604 9.790) 11.072 12.255 ( 7.640 -11.358 3.603) 14.154 12.315 ( -9.481 -5.508 2.732) 11.300 12.678 ( -5.548 5.824 4.973) 9.457 12.924 ( -6.505 1.358 -3.900) 7.706 13.464 ( -6.831 -3.471 4.543) 8.908 14.076 ( -8.085 -6.097 2.790) 10.503 14.521 ( 4.245 -2.385 3.398) 5.938 14.858 ( -5.817 -6.852 -8.819) 12.592 17.083 ( 17.595 15.601 2.193) 23.617 18.126 ( 0.609 2.719 -12.389) 12.698 19.308 ( 10.549 0.289 13.481) 17.120 20.573 ( -9.647 -9.034 -14.587) 19.684 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.576 ( 26.697 10.152 9.717) 30.170 3.941 ( 17.061 24.196 6.968) 30.415 4.607 ( -12.317 -13.659 2.010) 18.502 5.135 ( -26.905 -18.409 1.395) 32.630 5.632 ( -4.862 -1.391 -8.879) 10.218 6.112 ( -19.229 -4.761 -5.577) 20.580 7.871 ( 15.477 1.266 5.616) 16.513 7.967 ( 10.195 -2.772 5.608) 11.961 8.088 ( 8.715 11.196 -5.748) 15.308 8.677 ( 0.899 0.425 -7.876) 7.938 9.090 ( 14.181 -0.592 7.520) 16.063 9.264 ( 2.083 -9.952 -4.764) 11.229 9.472 ( 2.475 2.508 7.689) 8.458 10.153 ( 4.739 1.405 -18.267) 18.924 10.387 ( -4.415 3.453 9.865) 11.346 10.630 ( -27.650 -9.638 -3.626) 29.505 11.201 ( 3.095 5.381 -13.681) 15.024 11.446 ( -1.884 1.990 14.409) 14.667 12.204 ( -2.445 0.007 1.956) 3.131 12.256 ( 0.957 -4.971 -0.551) 5.093 12.717 ( -0.891 2.413 7.702) 8.120 12.813 ( -3.561 -5.408 0.869) 6.533 13.439 ( 1.116 4.850 2.410) 5.529 13.856 ( -11.572 -7.056 1.347) 13.620 14.591 ( 3.808 -1.544 3.686) 5.520 14.670 ( -2.639 -4.100 -8.633) 9.915 17.519 ( 14.894 12.223 4.212) 19.723 18.001 ( -6.722 -1.826 -9.442) 11.733 19.641 ( 15.597 3.413 12.105) 20.036 20.191 ( -11.836 -10.613 -15.711) 22.351 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.088 ( -17.619 -20.688 -1.950) 27.244 4.156 ( 17.516 2.465 4.634) 18.286 4.486 ( 0.240 8.191 -1.274) 8.293 4.557 ( -6.582 4.118 5.952) 9.783 5.752 ( -4.535 -0.922 -1.048) 4.745 5.801 ( 8.160 9.795 3.825) 13.310 7.901 ( 4.446 -8.250 -4.006) 10.192 7.948 ( 0.548 -6.731 1.067) 6.837 8.529 ( 3.729 1.694 -6.396) 7.594 8.603 ( 1.630 4.945 -0.202) 5.210 9.063 ( -2.863 -11.338 -10.635) 15.806 9.306 ( 4.740 -2.216 11.915) 13.013 9.715 ( -30.168 -10.522 -14.404) 35.047 9.993 ( 23.391 20.337 11.543) 33.075 10.146 ( 3.323 3.791 -19.483) 20.125 10.564 ( -0.582 -5.655 18.790) 19.631 11.195 ( -0.508 8.136 -14.264) 16.429 11.511 ( -2.741 -2.220 15.440) 15.837 12.179 ( -2.224 -0.535 -3.557) 4.229 12.253 ( 1.512 2.048 3.794) 4.569 12.703 ( -2.667 -5.319 -0.808) 6.005 12.767 ( 1.491 -2.054 5.693) 6.233 13.560 ( -3.673 -1.895 -3.416) 5.361 13.634 ( 0.407 4.444 3.986) 5.983 14.570 ( 0.956 -4.381 -5.757) 7.298 14.683 ( 3.880 0.994 5.349) 6.682 17.758 ( -12.153 -3.685 -6.648) 14.334 17.887 ( 11.906 9.194 6.485) 16.381 19.769 ( -12.196 -11.064 -16.760) 23.496 20.038 ( 16.864 4.629 10.509) 20.403 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( -24.867 -23.612 -3.054) 34.427 3.877 ( -32.316 -2.793 -0.018) 32.436 4.591 ( 11.854 1.161 0.187) 11.912 5.098 ( 29.207 13.249 -2.798) 32.194 5.835 ( 13.637 5.003 11.857) 18.751 6.242 ( 13.971 17.918 8.389) 24.220 7.664 ( -23.375 -19.924 -12.656) 33.219 7.920 ( 2.008 -4.684 -1.256) 5.249 8.172 ( -16.679 -2.075 3.005) 17.074 8.763 ( 1.055 2.115 -0.793) 2.493 8.864 ( 1.524 -2.610 -14.796) 15.101 9.195 ( -0.827 -6.810 -4.760) 8.350 9.583 ( 9.473 -0.081 10.339) 14.023 9.973 ( -4.292 0.793 -19.483) 19.966 10.529 ( 2.445 -12.957 10.200) 16.671 10.799 ( 21.517 20.399 9.794) 31.225 11.175 ( -4.947 12.707 -9.090) 16.388 11.475 ( -8.470 -4.333 11.824) 15.176 12.121 ( -1.053 1.377 -4.892) 5.191 12.315 ( 2.758 -4.605 4.195) 6.813 12.619 ( -2.360 0.610 -1.891) 3.085 12.850 ( 7.264 -0.647 4.339) 8.486 13.397 ( -3.628 -2.656 -1.647) 4.788 13.841 ( 7.160 9.152 -0.251) 11.623 14.521 ( 2.234 -6.310 -2.830) 7.268 14.819 ( 5.598 2.432 6.187) 8.691 17.432 ( -17.060 -4.384 -4.644) 18.216 18.187 ( 7.846 6.426 9.562) 13.938 19.351 ( -10.998 -10.305 -17.390) 23.012 20.432 ( 16.273 4.653 8.655) 19.009 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -28.296 -20.933 -3.921) 35.415 3.237 ( -40.481 -0.466 0.050) 40.483 4.860 ( 19.176 4.201 0.313) 19.633 5.588 ( 8.597 -1.624 -6.963) 11.182 6.193 ( -9.146 -4.580 9.867) 14.212 6.451 ( 2.190 9.108 0.668) 9.392 7.095 ( 6.432 10.177 2.697) 12.338 7.937 ( 6.048 -3.266 -2.379) 7.273 8.102 ( 4.502 -3.903 -2.876) 6.616 8.723 ( 0.881 -5.891 -5.660) 8.216 8.832 ( 2.126 -0.864 -0.957) 2.486 9.225 ( 2.506 4.415 0.286) 5.085 9.749 ( -4.881 -7.148 -10.973) 13.976 9.827 ( 8.158 5.001 3.848) 10.314 10.446 ( 0.410 -15.337 5.282) 16.226 11.079 ( -10.973 12.170 -3.538) 16.764 11.292 ( -12.319 -1.108 4.471) 13.152 11.359 ( 10.418 10.629 3.233) 15.230 12.112 ( 3.486 -0.868 -8.129) 8.887 12.351 ( 8.352 -6.795 4.590) 11.705 12.636 ( 1.223 5.456 0.809) 5.649 13.047 ( 7.309 5.217 7.953) 11.996 13.386 ( 4.880 0.808 -2.853) 5.710 14.031 ( 6.864 6.895 -1.929) 9.919 14.468 ( 1.161 -7.988 -1.729) 8.255 14.991 ( 7.438 1.901 4.617) 8.958 17.032 ( -21.652 -4.330 -3.139) 22.303 18.371 ( -2.200 2.384 12.730) 13.137 19.006 ( -3.934 -6.807 -17.390) 19.085 20.784 ( 14.068 3.728 6.700) 16.021 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -32.911 -14.579 -3.762) 36.192 2.503 ( -45.531 1.026 0.269) 45.543 4.576 ( -75.874 -16.799 -9.659) 78.310 5.315 ( 25.405 5.115 1.986) 25.991 6.425 ( 30.544 -1.239 0.137) 30.569 6.872 ( 18.485 10.152 3.284) 21.344 7.595 ( 17.594 15.867 11.865) 26.496 8.011 ( 7.727 -3.059 -6.484) 10.541 8.163 ( 12.158 -6.003 -2.847) 13.855 8.643 ( -1.592 -3.338 -2.216) 4.311 8.889 ( 4.091 -0.519 2.091) 4.624 9.284 ( -3.759 7.262 1.603) 8.332 9.500 ( -8.494 -4.606 -9.578) 13.605 10.015 ( 6.903 -2.259 4.620) 8.608 10.343 ( 0.569 -9.632 2.149) 9.885 10.899 ( -16.937 4.192 -1.196) 17.489 11.085 ( -12.189 3.217 -1.242) 12.668 11.565 ( 5.353 2.704 1.246) 6.126 12.089 ( 0.987 -2.371 -4.475) 5.160 12.569 ( 16.728 -0.929 1.762) 16.846 12.764 ( 7.025 3.774 1.520) 8.118 13.270 ( 2.226 10.357 9.573) 14.278 13.522 ( 12.263 -0.350 -3.505) 12.759 14.193 ( 7.090 4.128 -1.767) 8.392 14.380 ( -0.717 -7.594 -2.113) 7.915 15.158 ( 8.719 0.182 1.596) 8.866 16.577 ( -25.079 -3.115 -1.644) 25.325 18.249 ( -16.632 -2.818 5.445) 17.726 18.934 ( 7.088 -0.481 -7.140) 10.072 21.065 ( 10.982 2.104 4.534) 12.066 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -37.134 -0.000 0.000) 37.134 1.710 ( -48.393 -0.000 0.000) 48.393 3.029 ( -86.445 -0.000 0.000) 86.445 5.767 ( 21.679 0.000 -0.000) 21.679 6.961 ( 31.501 0.000 -0.000) 31.501 7.258 ( 18.925 0.000 -0.000) 18.925 7.984 ( 8.601 0.000 -0.000) 8.601 8.013 ( 3.682 0.000 -0.000) 3.682 8.404 ( 16.870 0.000 -0.000) 16.870 8.561 ( -5.813 -0.000 0.000) 5.813 8.964 ( 3.930 0.000 -0.000) 3.930 9.244 ( -9.671 -0.000 0.000) 9.671 9.281 ( -6.582 -0.000 0.000) 6.582 10.060 ( 1.621 0.000 -0.000) 1.621 10.332 ( -0.666 -0.000 0.000) 0.666 10.615 ( -14.861 -0.000 0.000) 14.861 10.928 ( -8.038 -0.000 0.000) 8.038 11.679 ( 6.338 0.000 -0.000) 6.338 12.058 ( -1.266 -0.000 0.000) 1.266 12.851 ( 15.032 0.000 -0.000) 15.032 12.943 ( 10.046 0.000 -0.000) 10.046 13.406 ( 2.461 0.000 -0.000) 2.461 13.721 ( 11.312 0.000 -0.000) 11.312 14.294 ( -2.695 -0.000 0.000) 2.695 14.325 ( 6.318 0.000 -0.000) 6.318 15.324 ( 10.398 0.000 -0.000) 10.398 16.119 ( -25.008 -0.000 0.000) 25.008 17.938 ( -17.881 -0.000 0.000) 17.881 19.037 ( 6.109 0.000 -0.000) 6.109 21.252 ( 7.630 0.000 -0.000) 7.630 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 0.000 34.666 25.689) 43.147 2.305 ( 0.000 35.351 29.714) 46.181 3.713 ( 0.000 70.341 26.523) 75.176 5.639 ( -0.000 -20.158 -2.430) 20.304 6.253 ( -0.000 -25.710 -23.999) 35.171 7.429 ( -0.000 -7.341 -11.908) 13.989 7.849 ( 0.000 -15.204 9.879) 18.132 8.026 ( -0.000 -4.343 -1.594) 4.626 8.367 ( 0.000 -14.565 6.124) 15.800 8.509 ( 0.000 -14.342 -0.551) 14.353 8.867 ( -0.000 -6.600 -2.880) 7.201 9.208 ( -0.000 1.710 -3.613) 3.997 9.479 ( -0.000 -15.089 -11.769) 19.136 9.724 ( -0.000 14.303 -4.895) 15.117 10.348 ( -0.000 0.729 -5.311) 5.360 10.562 ( 0.000 18.866 13.095) 22.965 11.394 ( 0.000 4.802 13.391) 14.226 11.618 ( -0.000 -7.531 -2.575) 7.959 11.992 ( -0.000 -4.896 -2.003) 5.290 12.833 ( -0.000 0.067 -4.516) 4.516 12.917 ( 0.000 -5.182 4.251) 6.703 13.363 ( -0.000 8.033 -6.873) 10.572 13.900 ( 0.000 -13.420 13.597) 19.104 14.212 ( -0.000 -8.483 -1.376) 8.594 14.401 ( 0.000 0.109 5.951) 5.952 15.208 ( -0.000 -10.442 -6.371) 12.232 16.111 ( -0.000 23.600 -2.180) 23.700 17.863 ( -0.000 15.758 -11.346) 19.417 19.099 ( 0.000 -7.953 7.845) 11.171 20.960 ( -0.000 -2.325 -15.153) 15.330 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( -5.960 28.776 31.333) 42.958 2.871 ( 7.170 36.593 16.184) 40.649 4.838 ( 30.691 57.927 21.023) 68.844 5.311 ( -11.467 -19.352 -2.097) 22.591 5.876 ( 0.978 -23.151 -19.883) 30.532 7.166 ( -12.468 -12.962 -4.559) 18.554 7.618 ( -14.606 -10.442 -0.944) 17.980 8.000 ( -1.158 -1.823 -2.626) 3.400 8.173 ( -1.588 -21.239 9.930) 23.500 8.376 ( 1.143 -9.480 -5.467) 11.003 8.740 ( -1.108 -6.413 -5.298) 8.392 9.249 ( 8.096 -15.896 -15.109) 23.378 9.356 ( 11.288 -3.991 -5.200) 13.053 9.889 ( 3.218 13.303 4.298) 14.345 10.252 ( -6.821 3.173 -4.090) 8.563 10.874 ( 4.789 12.254 7.550) 15.169 11.509 ( -2.009 -5.579 -1.347) 6.081 11.521 ( 0.826 6.438 7.806) 10.152 11.962 ( 5.339 -8.526 -1.407) 10.157 12.722 ( -10.791 -2.232 2.657) 11.335 12.888 ( -3.972 0.932 5.342) 6.722 13.322 ( -10.006 7.636 -5.931) 13.914 13.738 ( -8.660 -13.760 10.977) 19.617 14.165 ( 2.748 -7.812 0.573) 8.301 14.434 ( -0.700 0.099 5.200) 5.248 15.033 ( -3.013 -9.060 -7.960) 12.431 16.477 ( 14.781 21.804 -1.260) 26.372 17.976 ( 4.858 12.700 -13.649) 19.266 19.088 ( 2.705 -8.542 9.659) 13.175 20.795 ( -3.191 -6.976 -14.493) 16.398 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -0.053 23.958 25.671) 35.114 3.451 ( 10.833 30.732 10.652) 34.282 4.947 ( -10.102 -12.940 2.426) 16.594 5.473 ( -0.930 -22.382 -7.651) 23.672 5.964 ( 16.446 32.334 -1.229) 36.297 6.711 ( -19.839 -13.301 -1.380) 23.925 7.281 ( -8.454 1.189 1.765) 8.718 7.893 ( -1.481 -10.784 -0.997) 10.931 8.080 ( 1.075 -11.262 4.644) 12.230 8.353 ( 11.664 -5.633 -8.678) 15.592 8.685 ( 4.645 -1.722 -6.264) 7.986 9.138 ( 9.101 -16.781 -12.544) 22.842 9.463 ( 5.011 -5.611 5.467) 9.299 10.099 ( -1.777 9.835 -7.057) 12.234 10.190 ( 5.972 2.479 5.735) 8.643 11.040 ( 1.050 8.328 -1.522) 8.531 11.405 ( -3.193 -4.232 -2.260) 5.763 11.619 ( -6.643 8.424 6.351) 12.467 11.997 ( 9.417 -9.242 1.164) 13.245 12.490 ( -13.547 -4.782 4.730) 15.125 12.880 ( -5.406 5.467 7.621) 10.825 13.091 ( -15.614 -0.782 -2.206) 15.789 13.574 ( -5.568 -6.237 7.576) 11.283 14.117 ( -2.020 -5.272 0.703) 5.689 14.461 ( 1.541 -2.092 4.889) 5.537 14.825 ( -5.155 -6.776 -10.346) 13.399 16.956 ( 17.336 18.230 0.278) 25.158 18.058 ( 2.760 6.596 -13.306) 15.106 19.184 ( 9.691 -5.464 10.561) 15.340 20.525 ( -7.146 -10.388 -14.966) 19.569 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.501 ( 7.745 17.630 18.528) 26.722 3.966 ( 12.320 22.584 6.836) 26.618 4.695 ( -11.893 -14.992 5.148) 19.817 5.222 ( -1.518 -10.372 -0.920) 10.523 5.813 ( -24.728 -5.005 -6.409) 26.031 6.328 ( -16.655 -5.885 -9.388) 20.004 7.641 ( 22.851 10.676 9.268) 26.871 7.757 ( 3.801 -15.153 -5.047) 16.418 8.037 ( 2.088 1.989 -5.810) 6.487 8.488 ( 12.106 -3.151 -8.548) 15.151 8.842 ( 16.595 3.262 -0.039) 16.912 9.053 ( 3.544 -12.425 -4.265) 13.606 9.529 ( 3.513 -2.372 13.117) 13.785 10.041 ( -0.874 5.028 -12.692) 13.680 10.441 ( 8.524 3.592 6.782) 11.470 11.000 ( -18.082 3.280 -7.537) 19.862 11.239 ( -8.146 1.416 -0.877) 8.314 11.578 ( -5.284 3.236 6.364) 8.882 12.092 ( 8.816 -6.063 -0.453) 10.709 12.286 ( -7.172 -3.949 3.216) 8.796 12.825 ( -7.157 -10.851 2.754) 13.288 12.903 ( -7.069 7.555 8.736) 13.541 13.524 ( -2.172 1.513 6.287) 6.821 13.971 ( -9.340 -6.039 -0.489) 11.133 14.503 ( 3.661 -3.439 -0.203) 5.027 14.632 ( -2.881 -2.803 -7.162) 8.213 17.411 ( 15.703 14.684 2.325) 21.625 18.021 ( -2.893 1.513 -9.766) 10.297 19.442 ( 16.395 -1.382 8.879) 18.696 20.165 ( -10.094 -12.097 -15.526) 22.120 ======================= Grid point 28 (21/146) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.920 ( 12.854 8.799 9.628) 18.313 4.254 ( -18.922 -18.730 2.857) 26.777 4.426 ( 13.805 17.298 3.493) 22.405 4.922 ( -24.769 -8.097 3.498) 26.292 5.715 ( 11.137 12.060 2.060) 16.544 5.912 ( -14.849 -6.665 -5.801) 17.279 7.647 ( 6.615 -16.136 -8.656) 19.470 7.864 ( 2.614 -9.443 5.754) 11.363 8.278 ( 18.887 9.852 -14.497) 25.767 8.559 ( 6.532 1.086 -11.422) 13.202 8.932 ( -2.277 -9.852 1.178) 10.180 9.195 ( 14.222 -5.315 14.683) 21.121 9.816 ( 14.652 7.577 0.217) 16.497 10.037 ( 2.285 13.671 -7.833) 15.921 10.342 ( -43.287 -2.586 -7.343) 43.982 10.586 ( 2.167 -1.760 7.007) 7.543 11.252 ( -0.049 9.042 -0.957) 9.093 11.607 ( -0.846 0.690 8.019) 8.093 12.115 ( 2.191 -5.198 -4.844) 7.436 12.245 ( 3.338 -2.867 5.181) 6.797 12.666 ( -1.273 -9.051 0.971) 9.192 12.872 ( -9.134 1.543 8.616) 12.651 13.603 ( -1.082 4.759 0.846) 4.953 13.717 ( -6.952 -4.734 1.519) 8.547 14.455 ( 1.145 -4.281 -9.052) 10.078 14.650 ( 4.332 0.333 4.474) 6.236 17.809 ( 13.308 11.442 4.528) 18.125 17.876 ( -8.410 -0.563 -6.060) 10.381 19.732 ( -4.705 -9.492 -12.281) 16.220 19.827 ( 12.553 -1.752 3.584) 13.172 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.649 ( -23.599 -17.382 -1.142) 29.332 4.215 ( -4.648 -0.218 0.203) 4.658 4.536 ( -7.338 1.098 8.730) 11.457 4.825 ( 12.271 8.724 -4.231) 15.640 5.748 ( 6.550 2.209 4.963) 8.509 6.198 ( 18.458 16.905 8.231) 26.348 7.516 ( 3.324 -17.878 -11.469) 21.499 7.837 ( 1.055 -5.337 1.531) 5.651 8.399 ( 0.394 -4.799 -9.061) 10.261 8.701 ( 9.648 8.465 -8.816) 15.571 8.813 ( -4.439 -6.325 5.233) 9.333 9.308 ( -26.662 -4.600 -2.835) 27.204 9.502 ( -2.020 -6.234 11.092) 12.883 9.925 ( -0.040 2.528 -21.435) 21.584 10.378 ( 5.670 0.295 0.426) 5.694 10.751 ( 13.391 15.202 10.033) 22.607 11.345 ( -1.624 11.667 -0.733) 11.803 11.613 ( -4.567 -2.950 9.826) 11.230 12.052 ( 2.104 -9.130 -2.704) 9.752 12.341 ( 1.341 2.168 3.557) 4.376 12.613 ( 1.314 -0.961 -2.213) 2.747 12.765 ( -2.553 -4.999 4.729) 7.340 13.424 ( -6.334 -3.914 -3.317) 8.151 13.850 ( 5.247 8.047 3.954) 10.388 14.386 ( 2.013 -5.858 -5.136) 8.046 14.778 ( 5.855 1.274 4.396) 7.432 17.648 ( -13.751 -1.016 -3.464) 14.217 18.153 ( 11.207 8.626 6.931) 15.749 19.332 ( -11.942 -11.086 -14.797) 22.011 20.201 ( 19.524 1.892 5.149) 20.280 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( -27.795 -10.301 -1.048) 29.661 3.865 ( -30.796 -0.120 0.971) 30.812 4.599 ( 10.314 0.115 -0.147) 10.316 5.186 ( 25.240 1.754 -2.552) 25.429 6.137 ( 21.055 7.707 8.010) 23.809 6.710 ( 6.674 14.720 11.466) 19.817 7.142 ( -16.052 -14.946 -13.169) 25.583 7.829 ( 2.656 -2.589 -0.194) 3.714 8.093 ( -18.420 -5.251 -2.357) 19.298 8.650 ( -3.161 -2.253 -2.944) 4.872 8.777 ( 1.504 0.915 -2.963) 3.446 9.148 ( 11.483 3.201 -3.269) 12.362 9.633 ( 2.376 -11.063 16.394) 19.920 9.833 ( 1.163 8.940 -17.386) 19.584 10.327 ( -0.983 -7.964 -0.006) 8.025 11.237 ( 14.598 12.370 2.880) 19.350 11.367 ( -7.824 8.440 -1.421) 11.596 11.525 ( -8.293 -2.367 6.724) 10.936 11.993 ( 3.251 -7.169 -2.107) 8.148 12.289 ( -5.359 -0.622 1.091) 5.504 12.646 ( 1.967 1.843 -0.839) 2.823 12.889 ( 15.396 -0.499 3.308) 15.755 13.335 ( -0.068 -0.997 -1.386) 1.709 14.014 ( 3.965 6.260 0.486) 7.426 14.339 ( 2.100 -6.537 -1.792) 7.096 14.919 ( 6.222 1.131 2.782) 6.909 17.343 ( -18.785 -0.868 -1.640) 18.877 18.453 ( 8.514 6.686 10.118) 14.818 18.939 ( -11.502 -8.813 -13.768) 19.988 20.566 ( 17.846 1.478 2.892) 18.139 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -31.404 -0.000 0.000) 31.404 3.248 ( -40.470 -0.000 0.000) 40.470 4.908 ( 23.691 0.000 -0.000) 23.691 5.476 ( -13.192 -0.000 0.000) 13.192 6.165 ( -26.177 -0.000 0.000) 26.177 6.585 ( 21.446 0.000 -0.000) 21.446 7.372 ( 25.391 0.000 -0.000) 25.391 7.897 ( -0.456 -0.000 0.000) 0.456 7.904 ( 8.160 0.000 -0.000) 8.160 8.627 ( 0.679 0.000 -0.000) 0.679 8.821 ( 3.787 0.000 -0.000) 3.787 9.349 ( 6.948 0.000 -0.000) 6.948 9.533 ( -7.173 -0.000 0.000) 7.173 9.927 ( 5.889 0.000 -0.000) 5.889 10.272 ( 0.642 0.000 -0.000) 0.642 11.202 ( -14.481 -0.000 0.000) 14.481 11.319 ( -12.324 -0.000 0.000) 12.324 11.506 ( 4.863 0.000 -0.000) 4.863 12.018 ( 3.821 0.000 -0.000) 3.821 12.322 ( 10.130 0.000 -0.000) 10.130 12.698 ( 3.385 0.000 -0.000) 3.385 13.205 ( 17.831 0.000 -0.000) 17.831 13.348 ( 1.872 0.000 -0.000) 1.872 14.121 ( 4.626 0.000 -0.000) 4.626 14.317 ( 0.971 0.000 -0.000) 0.971 15.041 ( 6.424 0.000 -0.000) 6.424 16.974 ( -22.975 -0.000 0.000) 22.975 18.557 ( -16.984 -0.000 0.000) 16.984 18.738 ( 10.995 0.000 -0.000) 10.995 20.865 ( 14.909 0.000 -0.000) 14.909 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 0.000 27.762 19.571) 33.967 3.325 ( 0.000 31.042 26.572) 40.862 5.219 ( 0.000 -20.024 1.667) 20.093 5.253 ( 0.000 40.391 14.795) 43.016 5.548 ( -0.000 0.559 -19.695) 19.703 7.078 ( -0.000 -15.092 -8.267) 17.208 7.635 ( -0.000 -11.799 -2.162) 11.995 7.915 ( 0.000 -17.735 9.434) 20.088 8.122 ( 0.000 -5.010 2.588) 5.639 8.276 ( -0.000 -8.053 -2.831) 8.536 8.541 ( -0.000 -20.819 -12.406) 24.235 8.979 ( -0.000 -8.067 -12.392) 14.786 9.127 ( -0.000 -3.109 -6.776) 7.455 10.003 ( 0.000 8.268 1.485) 8.400 10.305 ( -0.000 3.286 -4.776) 5.797 11.033 ( 0.000 11.356 8.701) 14.306 11.435 ( -0.000 -7.375 -2.592) 7.817 11.568 ( 0.000 0.039 6.725) 6.725 11.839 ( -0.000 -5.317 -1.931) 5.657 12.871 ( 0.000 3.698 3.008) 4.767 12.958 ( 0.000 -0.749 9.152) 9.183 13.439 ( -0.000 5.366 -1.571) 5.591 13.768 ( 0.000 -15.503 10.886) 18.944 14.052 ( 0.000 -6.496 0.974) 6.569 14.511 ( 0.000 5.512 2.858) 6.209 14.895 ( -0.000 -9.639 -11.459) 14.974 16.566 ( -0.000 22.775 0.926) 22.794 17.968 ( -0.000 11.960 -14.987) 19.174 19.020 ( 0.000 -10.971 9.010) 14.197 20.650 ( -0.000 -9.606 -14.297) 17.224 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -1.687 20.842 20.616) 29.364 3.737 ( -2.090 29.974 16.903) 34.475 4.984 ( -6.617 -13.367 4.209) 15.498 5.197 ( 1.906 -19.006 -9.247) 21.222 6.102 ( 11.320 47.561 -0.487) 48.892 6.793 ( -9.369 -17.316 -5.188) 20.360 7.400 ( -8.129 -9.144 -3.409) 12.701 7.767 ( -2.668 -25.700 -0.753) 25.849 7.984 ( -2.283 -4.380 3.370) 5.980 8.184 ( 0.187 -2.832 -4.485) 5.308 8.444 ( 12.076 -8.419 -8.134) 16.819 8.868 ( 1.890 -4.811 -3.033) 5.993 9.208 ( 14.405 -7.654 -2.267) 16.469 10.068 ( 6.242 -3.942 -4.863) 8.840 10.292 ( -7.075 12.526 -0.365) 14.391 11.144 ( -1.074 7.315 2.277) 7.737 11.346 ( 0.253 -7.223 -2.033) 7.508 11.668 ( 6.719 -2.193 5.070) 8.698 11.832 ( 3.956 -1.608 -0.017) 4.270 12.765 ( -15.973 0.685 4.936) 16.732 13.022 ( -1.383 1.031 9.024) 9.187 13.393 ( -14.741 4.372 -0.024) 15.376 13.594 ( -3.008 -12.647 7.552) 15.034 14.061 ( 3.383 -4.770 3.038) 6.590 14.527 ( -5.017 3.530 1.386) 6.289 14.738 ( -0.188 -6.467 -11.881) 13.528 16.896 ( 11.111 20.009 1.904) 22.966 18.000 ( 2.219 8.153 -13.862) 16.234 19.024 ( 6.727 -9.625 8.486) 14.488 20.417 ( -4.042 -11.965 -14.300) 19.078 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.809 ( -2.970 15.229 19.208) 24.692 4.077 ( 2.574 22.807 7.020) 24.002 4.781 ( -10.196 -13.853 7.104) 18.610 5.091 ( 6.884 -2.342 -0.603) 7.297 6.202 ( -27.106 -0.490 -5.201) 27.605 6.431 ( -10.884 -6.866 -11.190) 17.054 7.402 ( 10.990 -8.142 2.756) 13.952 7.479 ( 6.975 -11.024 -13.290) 18.623 7.974 ( 1.509 -1.733 -4.157) 4.750 8.234 ( 9.559 -0.465 -1.095) 9.632 8.606 ( 12.785 2.664 2.590) 13.314 8.898 ( 5.645 -2.933 -0.190) 6.365 9.378 ( 13.304 -6.549 3.590) 15.257 10.051 ( 1.528 -3.458 -4.724) 6.050 10.384 ( 3.071 11.986 0.459) 12.382 11.198 ( -2.849 8.912 -0.683) 9.381 11.278 ( 0.621 -6.740 -0.812) 6.818 11.750 ( 0.497 -3.432 2.512) 4.282 11.903 ( 4.296 -0.043 0.595) 4.337 12.463 ( -18.091 -2.976 2.826) 18.550 12.935 ( -14.043 -9.254 6.267) 17.947 13.176 ( -10.227 7.299 6.187) 14.006 13.563 ( 1.444 -3.936 5.597) 6.994 14.038 ( -4.064 -5.065 1.510) 6.667 14.447 ( -2.322 -1.659 -7.942) 8.440 14.620 ( -2.723 -0.278 -3.058) 4.104 17.315 ( 14.404 15.972 2.709) 21.677 18.005 ( 0.193 3.591 -9.626) 10.276 19.185 ( 14.950 -5.263 6.519) 17.138 20.101 ( -7.795 -12.690 -13.882) 20.359 ======================= Grid point 39 (28/146) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.996 ( -0.772 6.468 10.289) 12.178 4.356 ( 0.286 8.859 3.450) 9.511 4.503 ( -8.285 -1.071 8.257) 11.746 5.212 ( -8.146 -1.663 4.547) 9.477 5.727 ( -7.978 2.907 -1.244) 8.582 6.050 ( -14.996 -7.891 -8.781) 19.085 7.265 ( 8.279 -18.278 -13.444) 24.153 7.714 ( 13.135 -8.503 9.030) 18.066 7.966 ( 7.521 2.641 -19.089) 20.687 8.404 ( 7.545 6.154 -3.516) 10.352 8.906 ( 3.642 -1.867 5.938) 7.212 8.972 ( 14.651 -2.575 7.885) 16.836 9.568 ( 13.170 -2.836 -6.961) 15.164 10.119 ( 4.357 13.190 3.130) 14.239 10.550 ( 4.461 2.208 2.386) 5.520 11.006 ( -29.689 2.280 -2.215) 29.858 11.305 ( 2.633 4.940 0.948) 5.677 11.655 ( -2.305 -2.456 0.947) 3.499 11.979 ( 4.291 -2.786 -0.249) 5.122 12.234 ( -5.067 -5.064 1.820) 7.391 12.641 ( -8.618 -9.107 3.057) 12.905 13.137 ( -10.011 3.526 8.212) 13.420 13.634 ( 3.970 1.512 4.435) 6.141 13.824 ( -11.731 -5.850 -2.492) 13.344 14.352 ( 0.142 -1.797 -9.092) 9.269 14.616 ( 1.767 0.673 2.064) 2.799 17.715 ( 13.868 11.352 3.498) 18.260 17.950 ( -3.938 1.199 -4.995) 6.473 19.488 ( 19.145 -1.667 3.454) 19.525 19.742 ( -9.527 -11.140 -11.419) 18.581 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.860 ( -16.127 -7.889 -0.766) 17.969 4.336 ( -7.093 5.710 10.307) 13.753 4.619 ( 2.973 2.521 -4.899) 6.260 4.913 ( -13.668 0.514 4.394) 14.366 5.735 ( -4.297 -2.149 -1.666) 5.086 6.039 ( 19.545 9.024 4.534) 22.000 7.181 ( 7.896 -12.571 -9.378) 17.559 7.803 ( 0.592 -3.923 5.873) 7.088 8.084 ( 17.162 -3.187 -12.753) 21.618 8.576 ( 8.229 7.486 -4.006) 11.823 8.850 ( -3.285 -4.674 1.874) 6.012 9.325 ( 13.575 -3.007 20.663) 24.905 9.639 ( 8.485 -1.689 -19.239) 21.095 10.179 ( -44.538 1.046 -4.675) 44.795 10.417 ( -3.617 8.156 0.760) 8.954 10.721 ( 8.212 4.243 7.433) 11.861 11.434 ( 2.767 10.113 0.156) 10.486 11.654 ( 2.230 -7.366 1.889) 7.925 11.951 ( -2.855 -2.653 -0.785) 3.975 12.232 ( 8.642 -3.376 2.427) 9.590 12.545 ( 2.144 -2.785 -0.159) 3.519 12.965 ( -16.134 -0.648 4.037) 16.644 13.515 ( -10.461 -2.610 -3.408) 11.308 13.827 ( 6.824 3.016 3.826) 8.385 14.295 ( 0.472 -1.957 -4.479) 4.911 14.701 ( 5.738 0.305 1.714) 5.996 17.821 ( -8.797 0.066 -1.985) 9.019 18.058 ( 12.750 6.516 3.482) 14.735 19.371 ( -12.166 -7.108 -8.177) 16.291 19.880 ( 21.462 -0.024 2.267) 21.581 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( -24.288 -0.000 0.000) 24.288 4.208 ( -10.835 -0.000 0.000) 10.835 4.664 ( -15.945 -0.000 0.000) 15.945 4.810 ( 17.656 0.000 -0.000) 17.656 5.863 ( 16.354 0.000 -0.000) 16.354 6.500 ( 24.466 0.000 -0.000) 24.466 7.153 ( -0.612 -0.000 0.000) 0.612 7.797 ( -0.078 -0.000 0.000) 0.078 8.243 ( 4.997 0.000 -0.000) 4.997 8.772 ( 7.398 0.000 -0.000) 7.398 8.779 ( -2.049 -0.000 0.000) 2.049 9.214 ( -39.889 -0.000 0.000) 39.889 9.637 ( 3.050 0.000 -0.000) 3.050 9.695 ( 6.785 0.000 -0.000) 6.785 10.360 ( -5.761 -0.000 0.000) 5.761 11.037 ( 16.964 0.000 -0.000) 16.964 11.527 ( -3.776 -0.000 0.000) 3.776 11.597 ( -0.640 -0.000 0.000) 0.640 11.895 ( 0.436 0.000 -0.000) 0.436 12.394 ( 3.496 0.000 -0.000) 3.496 12.597 ( 4.000 0.000 -0.000) 4.000 12.728 ( -4.697 -0.000 0.000) 4.697 13.362 ( -4.815 -0.000 0.000) 4.815 13.968 ( 5.681 0.000 -0.000) 5.681 14.279 ( 0.766 0.000 -0.000) 0.766 14.821 ( 6.868 0.000 -0.000) 6.868 17.618 ( -14.186 -0.000 0.000) 14.186 18.324 ( 12.760 0.000 -0.000) 12.760 19.079 ( -13.868 -0.000 0.000) 13.868 20.252 ( 20.554 0.000 -0.000) 20.554 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.806 ( 0.000 13.781 8.174) 16.023 4.188 ( 0.000 24.197 21.407) 32.307 4.956 ( 0.000 -11.741 7.513) 13.939 4.972 ( -0.000 -9.324 -6.257) 11.229 6.487 ( -0.000 47.866 -6.563) 48.314 6.656 ( -0.000 -16.557 -6.235) 17.692 7.280 ( -0.000 -13.367 -16.064) 20.898 7.602 ( 0.000 -24.002 14.614) 28.101 7.883 ( -0.000 -19.960 -16.295) 25.767 8.094 ( 0.000 -7.564 1.616) 7.735 8.345 ( 0.000 13.492 9.050) 16.246 8.888 ( 0.000 0.492 5.587) 5.608 8.912 ( -0.000 -8.622 -7.730) 11.580 9.889 ( -0.000 -9.128 -9.860) 13.436 10.506 ( -0.000 14.669 1.554) 14.751 11.168 ( -0.000 -1.142 -2.410) 2.667 11.260 ( -0.000 -8.035 -1.297) 8.139 11.620 ( 0.000 -0.531 3.702) 3.740 11.778 ( 0.000 -1.123 1.371) 1.772 13.004 ( 0.000 2.914 6.201) 6.852 13.078 ( 0.000 0.982 8.328) 8.385 13.488 ( 0.000 -5.320 1.495) 5.526 13.632 ( 0.000 -3.727 4.948) 6.195 13.997 ( 0.000 -3.622 5.348) 6.459 14.541 ( -0.000 -7.679 -15.979) 17.728 14.678 ( 0.000 7.511 1.840) 7.733 17.015 ( 0.000 18.879 3.894) 19.276 17.971 ( -0.000 7.111 -12.623) 14.488 18.907 ( 0.000 -10.365 6.899) 12.451 20.241 ( -0.000 -12.710 -13.090) 18.245 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.943 ( 2.618 3.889 2.532) 5.328 4.463 ( -6.560 20.391 15.840) 26.640 4.857 ( -6.029 -8.064 7.119) 12.331 4.977 ( 6.437 2.189 2.466) 7.233 6.416 ( -6.604 -12.266 -5.020) 14.808 6.667 ( -20.355 18.147 -12.687) 30.076 7.132 ( 4.768 -11.224 -20.730) 24.051 7.224 ( -4.035 -17.990 5.881) 19.352 7.871 ( 8.705 -3.693 -1.265) 9.541 8.100 ( 7.659 -1.048 4.365) 8.878 8.558 ( 4.241 8.361 7.093) 11.756 8.766 ( 1.661 -5.949 -2.946) 6.843 9.115 ( 13.142 -0.138 4.769) 13.981 9.822 ( 10.420 -7.468 -7.118) 14.663 10.581 ( -6.918 12.671 1.272) 14.493 11.152 ( 3.060 -7.008 -2.183) 7.952 11.225 ( 5.051 -0.419 -3.172) 5.980 11.642 ( 1.979 -2.946 3.389) 4.907 11.841 ( 5.455 -0.280 0.628) 5.498 12.851 ( -20.808 1.723 3.764) 21.216 13.122 ( -6.200 -1.381 8.366) 10.505 13.413 ( -5.303 -8.006 2.073) 9.824 13.536 ( -4.809 4.019 2.141) 6.622 14.036 ( 1.218 -4.356 5.575) 7.179 14.371 ( -0.465 -4.117 -14.409) 14.993 14.714 ( -4.534 5.014 0.999) 6.833 17.287 ( 8.600 14.425 3.868) 17.234 17.971 ( 1.135 4.083 -8.396) 9.405 18.940 ( 9.870 -6.849 4.680) 12.892 20.006 ( -4.386 -11.285 -10.853) 16.260 ======================= Grid point 50 (33/146) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( 3.751 -0.700 1.221) 4.006 4.601 ( -6.567 15.829 6.533) 18.340 4.700 ( -10.295 -3.744 8.300) 13.744 5.192 ( 10.332 2.843 2.767) 11.067 6.084 ( -27.797 -3.953 -0.758) 28.087 6.178 ( -18.288 -3.702 -7.891) 20.259 6.901 ( 5.920 -12.193 -10.466) 17.125 7.385 ( 17.077 -3.629 -1.071) 17.491 7.868 ( -0.740 -1.439 -3.945) 4.264 8.369 ( 7.154 10.499 3.331) 13.134 8.718 ( 12.755 -8.518 -3.377) 15.705 8.846 ( 8.277 3.661 9.090) 12.828 9.288 ( 9.137 -3.166 -5.657) 11.203 10.052 ( 17.846 3.398 4.224) 18.652 10.579 ( -4.047 5.315 -0.391) 6.692 11.148 ( 3.992 -3.702 -0.162) 5.447 11.330 ( 5.295 5.557 -3.156) 8.300 11.630 ( -2.595 -6.932 1.521) 7.557 11.934 ( 5.247 0.417 0.492) 5.286 12.447 ( -25.166 -1.004 0.881) 25.202 12.876 ( -20.281 -2.826 3.655) 20.800 13.324 ( -3.800 0.393 3.655) 5.287 13.581 ( 3.889 0.546 1.848) 4.340 13.943 ( -8.663 -4.124 -0.115) 9.595 14.285 ( 0.881 -0.865 -6.647) 6.761 14.663 ( -4.723 1.918 0.794) 5.159 17.603 ( 12.347 7.564 2.417) 14.680 17.971 ( -0.258 1.497 -3.277) 3.612 19.161 ( 17.924 -2.306 2.113) 18.195 19.746 ( -8.229 -6.987 -6.657) 12.682 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.020 ( -5.923 -0.000 0.000) 5.923 4.584 ( -6.678 -0.000 0.000) 6.678 4.597 ( -4.390 -0.000 0.000) 4.390 5.191 ( -15.693 -0.000 0.000) 15.693 5.779 ( 2.129 0.000 -0.000) 2.129 5.911 ( -8.385 -0.000 0.000) 8.385 6.939 ( 8.786 0.000 -0.000) 8.786 7.682 ( 20.071 0.000 -0.000) 20.071 7.824 ( -1.305 -0.000 0.000) 1.305 8.507 ( 3.938 0.000 -0.000) 3.938 8.825 ( 4.714 0.000 -0.000) 4.714 9.136 ( 16.109 0.000 -0.000) 16.109 9.381 ( 9.236 0.000 -0.000) 9.236 10.407 ( 14.410 0.000 -0.000) 14.410 10.527 ( -3.471 -0.000 0.000) 3.471 11.022 ( -27.040 -0.000 0.000) 27.040 11.469 ( 5.473 0.000 -0.000) 5.473 11.480 ( 1.059 0.000 -0.000) 1.059 12.009 ( 0.192 0.000 -0.000) 0.192 12.154 ( -4.973 -0.000 0.000) 4.973 12.581 ( -10.625 -0.000 0.000) 10.625 13.226 ( -11.050 -0.000 0.000) 11.050 13.644 ( -2.697 -0.000 0.000) 2.697 13.772 ( -2.477 -0.000 0.000) 2.477 14.268 ( 0.040 0.000 -0.000) 0.040 14.641 ( 1.291 0.000 -0.000) 1.291 17.860 ( 10.413 0.000 -0.000) 10.413 17.945 ( -1.182 -0.000 0.000) 1.182 19.471 ( 6.726 0.000 -0.000) 6.726 19.552 ( 3.777 0.000 -0.000) 3.777 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.927 ( -0.000 -0.516 -1.404) 1.496 4.766 ( 0.000 11.098 11.147) 15.729 4.920 ( 0.000 -2.781 4.657) 5.424 4.944 ( 0.000 2.984 2.372) 3.812 6.346 ( -0.000 -7.329 -2.297) 7.681 6.807 ( -0.000 -8.933 -12.900) 15.691 6.987 ( -0.000 15.284 -11.976) 19.418 7.461 ( -0.000 -7.767 -5.718) 9.644 7.469 ( 0.000 -6.252 11.583) 13.162 8.054 ( 0.000 -0.701 5.838) 5.880 8.513 ( -0.000 -6.063 -6.757) 9.078 8.833 ( 0.000 6.404 6.568) 9.173 9.057 ( 0.000 4.718 7.978) 9.268 9.569 ( -0.000 -7.789 -8.762) 11.723 10.797 ( 0.000 11.362 1.431) 11.451 11.042 ( -0.000 -3.591 -3.876) 5.284 11.081 ( 0.000 -8.364 -0.879) 8.410 11.644 ( 0.000 -0.197 1.160) 1.177 11.790 ( 0.000 -0.039 1.098) 1.099 13.136 ( 0.000 2.391 6.008) 6.466 13.192 ( 0.000 1.561 4.042) 4.333 13.320 ( -0.000 -6.736 -2.627) 7.230 13.691 ( 0.000 1.436 1.674) 2.206 14.010 ( 0.000 -3.721 6.407) 7.409 14.246 ( -0.000 -1.479 -11.925) 12.016 14.812 ( 0.000 3.417 0.779) 3.505 17.353 ( 0.000 8.614 2.899) 9.089 17.950 ( -0.000 2.514 -4.877) 5.487 18.814 ( 0.000 -4.490 2.550) 5.164 19.896 ( -0.000 -6.891 -6.193) 9.265 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.951 ( 3.824 0.000 -0.000) 3.824 4.818 ( -5.555 -0.000 0.000) 5.555 4.856 ( -6.138 -0.000 0.000) 6.138 5.046 ( 7.929 0.000 -0.000) 7.929 6.250 ( -6.150 -0.000 0.000) 6.150 6.728 ( 2.063 0.000 -0.000) 2.063 6.772 ( -41.215 -0.000 0.000) 41.215 7.118 ( 10.927 0.000 -0.000) 10.927 7.826 ( 7.154 0.000 -0.000) 7.154 8.257 ( 21.553 0.000 -0.000) 21.553 8.447 ( 0.386 0.000 -0.000) 0.386 8.845 ( -1.752 -0.000 0.000) 1.752 9.152 ( 3.894 0.000 -0.000) 3.894 9.711 ( 20.959 0.000 -0.000) 20.959 10.735 ( -9.477 -0.000 0.000) 9.477 11.049 ( 3.398 0.000 -0.000) 3.398 11.168 ( 11.593 0.000 -0.000) 11.593 11.645 ( -0.555 -0.000 0.000) 0.555 11.835 ( 4.643 0.000 -0.000) 4.643 12.899 ( -23.254 -0.000 0.000) 23.254 13.182 ( -11.726 -0.000 0.000) 11.726 13.320 ( 3.728 0.000 -0.000) 3.728 13.604 ( -5.985 -0.000 0.000) 5.985 14.018 ( -1.748 -0.000 0.000) 1.748 14.225 ( 2.350 0.000 -0.000) 2.350 14.779 ( -5.627 -0.000 0.000) 5.627 17.475 ( 7.730 0.000 -0.000) 7.730 17.957 ( 1.045 0.000 -0.000) 1.045 18.898 ( 11.092 0.000 -0.000) 11.092 19.801 ( -4.591 -0.000 0.000) 4.591 ======================= Grid point 135 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 -0.000 46.818) 46.818 0.907 ( 0.000 -0.000 46.818) 46.818 1.527 ( 0.000 -0.000 77.948) 77.948 6.112 ( -0.000 0.000 -4.756) 4.756 7.347 ( -0.000 0.000 -27.128) 27.128 7.347 ( -0.000 0.000 -27.128) 27.128 8.190 ( -0.000 0.000 -8.886) 8.886 8.402 ( 0.000 -0.000 22.250) 22.250 8.402 ( 0.000 -0.000 22.250) 22.250 8.997 ( -0.000 0.000 -1.795) 1.795 8.997 ( -0.000 0.000 -1.795) 1.795 9.170 ( 0.000 0.000 -0.505) 0.505 9.170 ( 0.000 -0.000 -0.505) 0.505 10.182 ( 0.000 -0.000 9.084) 9.084 10.182 ( 0.000 -0.000 9.084) 9.084 10.358 ( -0.000 0.000 -16.370) 16.370 11.474 ( -0.000 0.000 -15.496) 15.496 11.866 ( 0.000 -0.000 3.219) 3.219 12.015 ( -0.000 0.000 -0.145) 0.145 12.015 ( -0.000 -0.000 -0.145) 0.145 13.110 ( -0.000 0.000 -2.802) 2.802 13.110 ( -0.000 0.000 -2.802) 2.802 14.153 ( 0.000 -0.000 21.126) 21.126 14.463 ( 0.000 -0.000 1.149) 1.149 14.463 ( 0.000 -0.000 1.149) 1.149 15.552 ( -0.000 0.000 -2.754) 2.754 15.552 ( -0.000 0.000 -2.754) 2.754 17.490 ( -0.000 0.000 -6.596) 6.596 19.204 ( 0.000 -0.000 6.077) 6.077 20.665 ( -0.000 0.000 -2.273) 2.273 ======================= Grid point 136 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 17.378 10.033 33.990) 39.472 1.616 ( 18.794 10.851 43.660) 48.756 2.668 ( 52.516 30.320 52.923) 80.486 5.935 ( -12.656 -7.307 -6.243) 15.892 6.861 ( -13.144 -7.588 -26.999) 30.972 7.320 ( -0.794 -0.459 -21.479) 21.499 8.044 ( -5.585 -3.225 -1.522) 6.626 8.275 ( -17.935 -10.355 10.641) 23.283 8.495 ( -5.423 -3.131 7.321) 9.634 8.845 ( -4.319 -2.493 2.245) 5.469 8.897 ( -6.690 -3.863 -5.689) 9.594 9.342 ( 2.624 1.515 12.169) 12.541 9.370 ( 14.539 8.394 16.913) 23.830 9.829 ( -4.404 -2.543 -11.529) 12.601 10.113 ( -6.524 -3.767 -15.342) 17.092 10.664 ( 16.992 9.811 11.819) 22.906 11.040 ( -11.345 -6.550 7.049) 14.876 11.765 ( -7.507 -4.334 -0.973) 8.723 12.119 ( 5.717 3.301 4.233) 7.842 12.647 ( 21.538 12.435 -27.930) 37.398 13.017 ( -5.995 -3.461 -3.268) 7.655 13.038 ( -5.964 -3.443 -2.348) 7.276 14.097 ( -12.586 -7.267 14.356) 20.428 14.452 ( -1.440 -0.832 8.061) 8.231 14.470 ( -2.761 -1.594 3.265) 4.563 15.449 ( -7.195 -4.154 -3.188) 8.899 15.735 ( 18.889 10.905 -3.429) 22.079 17.581 ( 11.146 6.435 -8.774) 15.577 19.223 ( -1.827 -1.055 7.951) 8.226 20.863 ( 9.846 5.685 -16.417) 19.970 ======================= Grid point 137 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 25.931 14.971 21.207) 36.692 2.318 ( 20.450 11.807 35.324) 42.490 4.250 ( 58.385 33.709 34.186) 75.590 5.498 ( -19.758 -11.407 -6.872) 23.827 6.427 ( -11.345 -6.550 -23.841) 27.203 7.060 ( -12.855 -7.422 -8.179) 16.948 7.686 ( -30.407 -17.555 7.831) 35.974 8.056 ( 4.270 2.465 -11.349) 12.374 8.347 ( -9.269 -5.352 3.037) 11.126 8.757 ( -2.334 -1.348 -5.868) 6.457 8.781 ( -3.895 -2.249 4.897) 6.649 9.454 ( -0.606 -0.350 16.355) 16.370 9.784 ( 6.195 3.577 5.022) 8.740 9.826 ( 10.802 6.236 -25.774) 28.633 9.892 ( 0.195 0.112 0.078) 0.238 10.925 ( -1.755 -1.013 1.219) 2.365 11.068 ( 9.913 5.723 12.913) 17.256 11.578 ( -7.062 -4.077 -2.631) 8.568 12.303 ( 6.700 3.868 9.029) 11.890 12.752 ( 0.603 0.348 -11.294) 11.316 12.807 ( -12.795 -7.387 -1.526) 14.852 12.823 ( -5.256 -3.035 -6.732) 9.064 13.863 ( -13.738 -7.931 8.603) 18.045 14.382 ( -6.781 -3.915 4.358) 8.961 14.482 ( 0.647 0.374 4.629) 4.689 15.221 ( -9.999 -5.773 -4.961) 12.566 16.249 ( 24.997 14.432 -0.541) 28.869 17.812 ( 13.225 7.636 -11.359) 19.032 19.247 ( -0.604 -0.349 10.379) 10.403 20.836 ( -1.840 -1.062 -16.415) 16.552 ======================= Grid point 138 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 27.311 15.768 12.605) 33.962 2.994 ( 21.281 12.287 27.046) 36.542 5.056 ( -14.791 -8.540 -2.154) 17.215 5.584 ( 36.363 20.994 13.732) 44.177 6.004 ( -13.246 -7.647 -20.967) 25.952 6.620 ( -24.370 -14.070 2.755) 28.275 7.149 ( -10.652 -6.150 5.334) 13.406 8.111 ( 2.906 1.678 -2.930) 4.455 8.156 ( -8.057 -4.652 1.709) 9.459 8.693 ( -0.652 -0.376 -5.452) 5.504 8.780 ( 4.747 2.740 -2.897) 6.199 9.497 ( -5.202 -3.004 15.806) 16.910 9.617 ( -4.032 -2.328 -17.213) 17.832 9.901 ( 10.262 5.924 -25.999) 28.572 10.210 ( 7.733 4.464 22.776) 24.463 10.955 ( 4.932 2.848 -7.024) 9.043 11.197 ( -5.799 -3.348 0.922) 6.759 11.454 ( -2.946 -1.701 7.803) 8.512 12.468 ( -11.588 -6.690 5.635) 14.518 12.548 ( -9.565 -5.523 -1.799) 11.191 12.550 ( 4.876 2.815 7.738) 9.570 12.797 ( 3.088 1.783 -7.021) 7.875 13.606 ( -12.041 -6.952 4.998) 14.775 14.232 ( -8.973 -5.180 5.154) 11.572 14.536 ( 2.165 1.250 1.624) 2.980 14.946 ( -10.032 -5.792 -7.923) 14.035 16.807 ( 23.028 13.295 1.845) 26.654 17.977 ( 7.054 4.073 -12.446) 14.875 19.361 ( 4.878 2.816 11.672) 12.960 20.605 ( -8.538 -4.929 -16.737) 19.425 ======================= Grid point 139 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 26.518 15.310 6.390) 31.280 3.631 ( 21.000 12.124 20.501) 31.753 4.807 ( -9.982 -5.763 4.378) 12.330 5.553 ( -30.849 -17.811 0.559) 35.626 5.608 ( -8.168 -4.716 -15.841) 18.436 6.201 ( -14.235 -8.219 -2.900) 16.691 7.582 ( 33.499 19.341 9.407) 39.808 8.022 ( -4.168 -2.406 0.433) 4.832 8.120 ( -1.830 -1.056 3.480) 4.071 8.643 ( -0.718 -0.415 -5.584) 5.645 9.005 ( 16.588 9.577 -2.744) 19.350 9.425 ( -4.348 -2.511 -14.101) 14.969 9.450 ( -4.218 -2.435 10.108) 11.220 9.962 ( 7.407 4.277 -18.323) 20.221 10.436 ( -2.341 -1.352 10.502) 10.845 10.839 ( -19.099 -11.027 1.636) 22.114 11.002 ( 4.724 2.728 -15.585) 16.512 11.529 ( 0.896 0.517 15.300) 15.335 12.263 ( -5.670 -3.273 3.688) 7.514 12.344 ( -7.147 -4.126 -2.760) 8.702 12.749 ( 3.339 1.928 12.881) 13.445 12.835 ( 1.186 0.685 0.224) 1.387 13.422 ( -4.670 -2.696 2.069) 5.776 14.027 ( -12.135 -7.006 4.120) 14.605 14.597 ( 2.528 1.460 0.884) 3.051 14.702 ( -5.715 -3.299 -8.449) 10.720 17.309 ( 19.501 11.259 3.373) 22.769 17.963 ( -1.479 -0.854 -10.578) 10.715 19.618 ( 11.075 6.394 10.159) 16.332 20.254 ( -12.166 -7.024 -17.861) 22.723 ======================= Grid point 140 (42/146) ======================= q-point: ( 0.55 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.032 ( 27.346 15.788 2.798) 31.701 4.172 ( 14.765 8.524 12.039) 20.871 4.487 ( -20.228 -11.679 1.349) 23.397 4.808 ( -31.280 -18.059 4.319) 36.376 5.588 ( 11.540 6.662 -2.137) 13.495 5.869 ( -11.171 -6.450 -0.884) 12.930 7.966 ( -0.800 -0.462 -1.955) 2.162 8.031 ( -0.874 -0.505 -1.955) 2.201 8.324 ( 20.908 12.071 -1.666) 24.200 8.585 ( -1.879 -1.085 -4.807) 5.274 9.206 ( -10.028 -5.790 -9.566) 15.019 9.291 ( 4.947 2.856 -1.979) 6.045 9.712 ( 25.822 14.909 9.755) 31.372 9.891 ( -31.026 -17.913 -15.909) 39.200 9.995 ( 3.211 1.854 -8.210) 9.009 10.799 ( -0.868 -0.501 23.729) 23.750 10.961 ( 2.063 1.191 -20.115) 20.256 11.641 ( -0.288 -0.166 13.991) 13.995 12.180 ( -5.266 -3.040 -4.214) 7.399 12.251 ( 1.256 0.725 5.821) 5.999 12.802 ( -5.019 -2.898 2.775) 6.425 12.847 ( -0.857 -0.495 10.058) 10.107 13.464 ( 6.934 4.003 0.423) 8.017 13.740 ( -13.375 -7.722 0.897) 15.471 14.596 ( -0.546 -0.315 -4.202) 4.249 14.670 ( 3.430 1.981 1.889) 4.388 17.739 ( 16.058 9.271 4.784) 19.149 17.792 ( -7.925 -4.575 -7.953) 12.124 19.839 ( -13.576 -7.838 -18.724) 24.420 19.970 ( 14.292 8.252 7.674) 18.200 ======================= Grid point 141 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.907 ( -26.994 -15.585 0.478) 31.174 4.029 ( -27.735 -16.013 3.501) 32.216 4.575 ( 4.077 2.354 4.126) 6.260 4.745 ( 31.096 17.953 -0.881) 35.917 5.834 ( 7.548 4.358 9.274) 12.726 5.983 ( 19.436 11.222 7.121) 23.546 7.894 ( -8.752 -5.053 -8.124) 12.967 7.976 ( -1.944 -1.122 -0.462) 2.291 8.330 ( -25.450 -14.693 1.793) 29.441 8.642 ( 10.559 6.096 -7.045) 14.082 8.795 ( -7.542 -4.355 -17.138) 19.224 9.344 ( -7.972 -4.603 -7.571) 11.919 9.393 ( 9.438 5.449 -14.052) 17.783 9.969 ( -1.340 -0.774 1.199) 1.958 10.482 ( 30.237 17.457 9.605) 36.212 10.854 ( 0.134 0.077 -20.087) 20.088 10.899 ( -4.167 -2.406 22.819) 23.321 11.642 ( -7.310 -4.220 9.593) 12.778 12.062 ( -2.062 -1.190 -5.246) 5.761 12.365 ( 4.483 2.588 6.923) 8.644 12.677 ( -6.560 -3.787 2.065) 7.851 12.889 ( 1.273 0.735 7.161) 7.311 13.485 ( -8.651 -4.995 0.795) 10.021 13.670 ( 9.954 5.747 -0.903) 11.529 14.585 ( 0.123 0.071 -0.554) 0.571 14.788 ( 5.495 3.173 3.348) 7.174 17.510 ( -12.749 -7.361 -6.131) 15.947 18.103 ( 12.623 7.288 6.834) 16.098 19.408 ( -13.355 -7.710 -19.073) 24.527 20.348 ( 14.876 8.589 5.338) 17.988 ======================= Grid point 142 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( -30.709 -17.730 2.745) 35.566 3.359 ( -33.087 -19.103 5.474) 38.596 4.752 ( 12.308 7.106 0.578) 14.223 5.402 ( 25.660 14.815 -7.649) 30.601 6.241 ( 18.026 10.407 15.186) 25.766 6.407 ( -0.950 -0.548 8.660) 8.729 7.108 ( -27.643 -15.960 -7.535) 32.797 7.956 ( 1.026 0.592 -2.427) 2.701 8.108 ( 1.029 0.594 -0.852) 1.462 8.683 ( 1.581 0.913 -15.376) 15.484 8.777 ( 5.830 3.366 -5.524) 8.708 9.247 ( -0.846 -0.488 0.851) 1.295 9.493 ( 7.612 4.395 -20.547) 22.348 9.968 ( -0.607 -0.350 9.229) 9.256 10.717 ( -0.521 -0.301 -20.171) 20.180 10.888 ( -8.922 -5.151 18.949) 21.569 11.132 ( 21.158 12.216 4.923) 24.923 11.442 ( -13.053 -7.536 5.868) 16.174 12.027 ( 2.441 1.409 -7.477) 7.991 12.520 ( 4.957 2.862 7.371) 9.333 12.565 ( -3.815 -2.203 4.077) 6.003 13.029 ( 5.860 3.383 8.686) 11.011 13.378 ( -0.893 -0.516 0.985) 1.426 13.881 ( 9.434 5.447 -2.147) 11.103 14.568 ( -2.002 -1.156 0.596) 2.387 14.954 ( 6.942 4.008 2.781) 8.485 17.137 ( -16.808 -9.704 -5.186) 20.089 18.388 ( 6.463 3.731 10.545) 12.918 19.005 ( -9.972 -5.757 -19.797) 22.902 20.702 ( 13.622 7.865 3.004) 16.014 ======================= Grid point 143 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( -33.886 -19.564 7.206) 39.786 2.609 ( -36.133 -20.862 8.483) 42.577 5.047 ( -59.524 -34.366 -7.522) 69.143 5.158 ( 21.158 12.216 2.265) 24.536 6.227 ( 20.626 11.908 -14.136) 27.696 6.765 ( 18.354 10.597 16.785) 27.035 7.375 ( 22.619 13.059 13.324) 29.320 7.980 ( 3.219 1.858 -7.444) 8.320 8.182 ( 5.966 3.444 -1.464) 7.043 8.609 ( -0.070 -0.040 -12.629) 12.629 8.864 ( 5.051 2.916 -4.694) 7.487 9.251 ( -1.083 -0.625 2.944) 3.198 9.464 ( -1.021 -0.590 -8.500) 8.581 10.053 ( 3.536 2.041 1.763) 4.447 10.573 ( -1.284 -0.741 -18.075) 18.136 10.724 ( -13.584 -7.843 10.097) 18.654 11.205 ( -11.090 -6.403 10.432) 16.517 11.486 ( 9.205 5.314 0.821) 10.661 12.044 ( 2.642 1.525 -8.263) 8.808 12.619 ( 6.093 3.518 6.072) 9.294 12.689 ( 6.307 3.641 5.414) 9.075 13.211 ( 3.892 2.247 11.727) 12.559 13.473 ( 8.259 4.768 1.006) 9.589 14.075 ( 8.893 5.134 -2.511) 10.571 14.492 ( -4.702 -2.715 -0.592) 5.462 15.126 ( 7.216 4.166 0.082) 8.332 16.684 ( -19.917 -11.499 -4.764) 23.486 18.381 ( -12.948 -7.476 3.250) 15.300 18.850 ( 6.380 3.683 -8.924) 11.572 20.996 ( 11.056 6.383 0.085) 12.766 ======================= Grid point 144 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -35.681 -20.600 16.893) 44.529 1.849 ( -36.973 -21.347 16.132) 45.639 3.454 ( -72.870 -42.071 -0.285) 84.143 5.657 ( 19.893 11.485 0.730) 22.982 6.683 ( 25.694 14.835 -20.043) 35.804 7.292 ( 17.952 10.364 18.906) 28.055 7.890 ( 13.133 7.582 11.789) 19.208 7.969 ( 1.347 0.778 -14.635) 14.718 8.373 ( 10.587 6.112 -2.059) 12.397 8.540 ( 0.517 0.299 -3.989) 4.033 8.948 ( 4.367 2.522 -4.224) 6.578 9.209 ( -4.332 -2.501 3.783) 6.272 9.388 ( -4.359 -2.517 7.515) 9.045 10.067 ( 0.282 0.163 -15.930) 15.933 10.426 ( -14.931 -8.621 1.507) 17.307 10.460 ( 0.175 0.101 -8.513) 8.516 11.085 ( -7.525 -4.344 17.260) 19.323 11.644 ( 5.929 3.423 -0.101) 6.847 12.039 ( 0.510 0.295 -3.377) 3.428 12.852 ( 9.921 5.728 2.257) 11.676 12.871 ( 7.533 4.349 0.359) 8.706 13.373 ( 4.270 2.465 7.430) 8.917 13.704 ( 9.194 5.308 5.241) 11.840 14.248 ( 7.549 4.359 -2.434) 9.051 14.358 ( -5.631 -3.251 -1.334) 6.638 15.291 ( 8.125 4.691 -2.134) 9.622 16.185 ( -20.674 -11.936 -4.610) 24.314 18.022 ( -15.827 -9.138 -3.950) 18.697 19.001 ( 6.656 3.843 1.302) 7.795 21.190 ( 6.920 3.995 -6.062) 10.029 ======================= Grid point 147 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.000 31.847 32.550) 45.538 1.905 ( 0.000 27.156 41.011) 49.187 2.887 ( 0.000 37.037 60.860) 71.244 5.920 ( -0.000 -10.977 -6.318) 12.665 6.586 ( -0.000 -24.190 -26.856) 36.144 7.242 ( -0.000 8.911 -25.269) 26.794 8.013 ( -0.000 -1.580 -11.251) 11.362 8.400 ( 0.000 -21.728 23.124) 31.730 8.585 ( 0.000 -4.096 3.151) 5.168 8.848 ( 0.000 -12.855 1.451) 12.937 8.898 ( -0.000 -0.652 -3.621) 3.679 9.238 ( 0.000 -4.896 9.979) 11.115 9.398 ( -0.000 13.809 -6.441) 15.237 9.792 ( -0.000 -21.173 -5.925) 21.986 10.269 ( -0.000 3.051 -5.815) 6.566 10.372 ( 0.000 6.597 16.308) 17.592 11.343 ( 0.000 8.736 6.861) 11.108 11.761 ( -0.000 -8.564 -2.251) 8.855 12.044 ( 0.000 -0.001 0.264) 0.264 12.525 ( -0.000 27.466 -21.608) 34.947 13.007 ( -0.000 -3.435 -2.415) 4.199 13.105 ( -0.000 5.661 -5.534) 7.916 14.255 ( 0.000 -12.656 16.721) 20.971 14.367 ( 0.000 -7.710 -0.011) 7.710 14.551 ( 0.000 -4.469 12.322) 13.108 15.382 ( -0.000 -9.998 -5.566) 11.443 15.688 ( -0.000 16.677 -1.227) 16.722 17.514 ( -0.000 11.624 -10.157) 15.437 19.266 ( 0.000 -3.608 8.722) 9.439 20.777 ( -0.000 9.552 -13.114) 16.223 ======================= Grid point 148 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -2.349 34.851 27.471) 44.439 2.483 ( 7.589 19.899 39.079) 44.506 4.023 ( 38.783 41.624 41.724) 70.552 5.618 ( -14.180 -14.508 -7.212) 21.531 6.197 ( 0.852 -21.396 -23.381) 31.704 7.120 ( -5.078 4.199 -21.088) 22.093 7.945 ( 1.715 1.577 -9.308) 9.595 8.061 ( -25.463 -24.191 14.430) 37.970 8.451 ( -8.465 -6.400 1.434) 10.709 8.707 ( -0.086 -14.164 2.216) 14.337 8.802 ( -3.881 -4.272 -0.001) 5.772 9.414 ( 10.687 -9.832 -21.259) 25.746 9.449 ( 12.163 -7.504 6.030) 15.512 9.694 ( 4.454 4.658 1.984) 6.743 10.111 ( -10.149 10.762 2.615) 15.022 10.768 ( 11.694 2.710 9.803) 15.498 11.366 ( -9.763 15.144 7.020) 19.337 11.614 ( -4.500 -6.589 -3.001) 8.525 12.135 ( 11.009 -6.804 2.120) 13.115 12.647 ( 2.204 10.469 -12.081) 16.137 12.905 ( -8.087 -1.547 0.105) 8.234 13.056 ( -9.480 9.607 -6.780) 15.104 14.055 ( -12.710 -11.344 9.294) 19.406 14.354 ( 2.385 -10.285 3.585) 11.150 14.544 ( -2.175 -4.417 9.140) 10.382 15.205 ( -3.512 -12.334 -5.969) 14.146 16.046 ( 17.569 20.885 -0.078) 27.292 17.644 ( 8.255 12.005 -11.976) 18.859 19.283 ( 0.621 -4.809 9.727) 10.869 20.751 ( -0.629 1.181 -15.018) 15.077 ======================= Grid point 149 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 5.917 28.095 22.113) 36.240 3.063 ( 12.008 18.176 30.804) 37.728 5.181 ( -13.490 -11.220 -4.421) 18.095 5.313 ( 37.742 33.316 20.993) 54.545 5.855 ( -2.574 -19.631 -18.748) 27.267 6.866 ( -14.334 -3.430 -11.150) 18.481 7.425 ( -26.372 -15.106 7.920) 31.407 7.998 ( 6.041 0.546 -2.779) 6.672 8.250 ( -7.721 -5.885 -0.165) 9.709 8.585 ( 2.857 -15.392 0.295) 15.658 8.703 ( 0.087 -5.077 -2.702) 5.751 9.315 ( 9.436 -12.143 -21.591) 26.508 9.616 ( 6.234 -4.556 11.207) 13.610 9.787 ( -2.123 13.312 -15.315) 20.403 10.224 ( 7.641 1.339 15.071) 16.950 10.906 ( -0.093 3.974 -0.347) 3.990 11.378 ( -8.952 7.562 -3.430) 12.210 11.535 ( -1.538 1.843 8.572) 8.902 12.260 ( 11.901 -14.199 3.805) 18.913 12.610 ( -8.073 -4.498 0.792) 9.275 12.758 ( -7.622 7.059 -0.994) 10.436 12.949 ( -10.160 12.861 -1.930) 16.503 13.778 ( -12.823 -9.448 6.308) 17.131 14.280 ( -1.934 -9.590 3.425) 10.365 14.540 ( 0.092 -1.196 4.342) 4.504 14.949 ( -6.891 -11.810 -8.242) 15.965 16.592 ( 21.296 18.635 1.192) 28.323 17.821 ( 8.398 8.494 -12.742) 17.465 19.344 ( 4.668 -3.584 10.058) 11.653 20.572 ( -6.073 -4.892 -16.327) 18.093 ======================= Grid point 150 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.257 ( 12.800 19.750 15.756) 28.323 3.636 ( 14.069 17.225 22.494) 31.633 4.926 ( -7.435 -5.670 4.742) 10.484 5.484 ( -4.906 -17.359 -13.975) 22.819 5.851 ( -11.333 -0.229 -2.499) 11.607 6.401 ( -19.954 -8.083 -5.574) 22.239 7.372 ( 16.873 13.497 9.430) 23.575 8.012 ( -0.367 -10.386 1.317) 10.475 8.123 ( -1.269 -3.761 0.970) 4.086 8.545 ( 5.693 -7.631 -4.755) 10.642 8.753 ( 14.619 2.060 -3.838) 15.254 9.211 ( 4.533 -9.351 -15.206) 18.418 9.665 ( -8.679 4.763 5.454) 11.303 9.799 ( 6.762 3.603 -9.173) 11.952 10.467 ( 8.851 -1.322 9.332) 12.930 10.871 ( -6.448 2.425 -10.967) 12.951 11.186 ( -16.185 4.317 -0.233) 16.753 11.604 ( -0.141 0.250 11.381) 11.384 12.259 ( 1.994 -11.291 -0.634) 11.483 12.405 ( -7.494 -5.180 3.561) 9.781 12.786 ( -0.653 6.946 5.186) 8.693 12.945 ( -4.638 5.242 6.462) 9.526 13.545 ( -9.674 -2.865 3.898) 10.817 14.139 ( -7.109 -9.411 3.746) 12.375 14.577 ( 2.285 0.318 1.753) 2.898 14.664 ( -5.237 -9.249 -10.953) 15.262 17.124 ( 19.558 15.480 2.280) 25.047 17.900 ( 2.315 3.698 -11.019) 11.851 19.517 ( 10.968 -0.295 8.206) 13.702 20.255 ( -10.286 -8.009 -17.485) 21.810 ======================= Grid point 151 (51/146) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( 18.876 13.552 9.873) 25.247 4.154 ( 13.442 14.134 14.732) 24.444 4.673 ( -17.203 -17.032 4.906) 24.700 5.170 ( -22.867 -15.313 2.726) 27.655 5.507 ( 1.541 7.293 -3.820) 8.375 6.009 ( -14.641 -6.848 -5.542) 17.087 7.877 ( 7.702 -3.778 -3.303) 9.192 7.937 ( 10.559 5.049 -9.613) 15.146 8.094 ( 7.855 -6.428 4.317) 11.030 8.519 ( 3.343 -4.041 -8.011) 9.575 9.086 ( 0.042 -7.151 -8.961) 11.464 9.182 ( 20.663 8.383 0.834) 22.315 9.651 ( 0.940 16.498 -2.898) 16.777 9.895 ( 5.200 -4.966 4.339) 8.398 10.306 ( -35.494 -1.478 -10.285) 36.983 10.680 ( 5.987 -6.668 -4.714) 10.126 11.100 ( -5.696 9.021 8.264) 13.495 11.679 ( 2.153 -2.254 8.441) 8.998 12.188 ( 0.289 -4.754 -0.447) 4.784 12.306 ( -3.472 -0.994 3.262) 4.866 12.850 ( -2.413 -3.065 6.080) 7.224 12.929 ( -3.302 -2.786 10.366) 11.230 13.486 ( -1.906 6.543 2.640) 7.308 13.879 ( -12.155 -9.961 0.290) 15.718 14.506 ( 2.242 -5.883 -7.073) 9.469 14.647 ( 3.514 2.022 1.186) 4.224 17.591 ( 16.794 12.761 3.208) 21.335 17.832 ( -4.997 0.162 -7.923) 9.369 19.791 ( 10.289 -0.830 -0.511) 10.335 19.873 ( -6.968 -5.509 -12.500) 15.335 ======================= Grid point 152 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.092 ( -16.456 -21.044 2.144) 26.801 4.257 ( 1.258 -2.925 6.051) 6.838 4.501 ( 6.798 10.557 2.439) 12.791 4.695 ( -13.106 -1.761 7.622) 15.263 5.771 ( 4.520 0.416 3.372) 5.655 5.899 ( 14.176 15.430 6.489) 21.936 7.792 ( 2.803 -14.448 -7.203) 16.386 7.940 ( 0.120 -5.048 -2.655) 5.705 8.390 ( 14.678 4.133 -7.954) 17.198 8.489 ( 3.499 0.332 -10.198) 10.787 8.937 ( -9.358 -5.254 -2.996) 11.142 9.260 ( -18.911 2.060 -17.163) 25.621 9.519 ( -16.786 2.664 -11.195) 20.352 9.937 ( 5.258 -5.633 7.721) 10.908 10.208 ( 22.632 14.434 4.670) 27.246 10.684 ( 3.393 -1.575 -3.558) 5.163 11.173 ( -4.833 7.806 11.498) 14.714 11.716 ( -0.628 -3.083 4.491) 5.484 12.131 ( -4.901 1.166 -1.654) 5.302 12.330 ( 3.910 -1.254 5.045) 6.505 12.738 ( -4.901 -8.279 4.362) 10.564 12.913 ( -1.442 -5.111 9.095) 10.532 13.509 ( -3.586 -4.930 -1.684) 6.325 13.701 ( -1.539 7.527 2.754) 8.162 14.490 ( 5.075 -6.212 -1.821) 8.226 14.755 ( 4.891 3.302 1.631) 6.123 17.639 ( -11.406 -1.615 -5.584) 12.802 17.996 ( 14.292 10.632 4.362) 18.340 19.426 ( -12.896 -9.196 -17.728) 23.773 20.161 ( 17.407 4.730 2.263) 18.179 ======================= Grid point 153 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.475 ( -25.426 -26.060 6.256) 36.943 3.927 ( -30.995 -4.418 4.802) 31.674 4.610 ( 6.435 -0.721 1.732) 6.703 5.025 ( 26.110 11.748 -4.501) 28.983 6.073 ( 19.571 5.821 12.263) 23.818 6.441 ( 16.359 19.136 12.228) 27.988 7.427 ( -25.318 -22.212 -11.801) 35.688 7.892 ( 1.697 -4.198 -2.167) 5.020 8.196 ( -19.308 -5.658 -0.775) 20.135 8.583 ( -2.974 3.237 -12.924) 13.651 8.650 ( 7.594 6.482 -9.809) 13.997 9.086 ( 9.418 -2.279 -8.826) 13.107 9.468 ( -1.508 14.758 -16.858) 22.455 9.973 ( 1.393 -9.870 14.893) 17.921 10.477 ( 6.094 -6.639 -11.905) 14.932 10.966 ( 17.091 14.915 7.426) 23.868 11.199 ( -8.095 6.278 8.025) 13.013 11.627 ( -9.410 -2.817 3.423) 10.401 12.029 ( -5.458 2.409 -4.835) 7.679 12.418 ( 5.424 -7.922 6.730) 11.725 12.647 ( -1.294 -1.972 4.623) 5.190 12.971 ( 7.808 -2.678 8.093) 11.561 13.388 ( -2.047 -4.589 0.923) 5.109 13.844 ( 3.371 10.098 0.582) 10.662 14.500 ( 3.945 -8.132 0.813) 9.075 14.892 ( 6.035 3.229 1.049) 6.925 17.344 ( -17.073 -2.134 -4.338) 17.744 18.349 ( 11.853 8.876 6.258) 16.076 19.008 ( -12.959 -8.121 -16.601) 22.572 20.512 ( 16.915 4.911 -0.374) 17.618 ======================= Grid point 154 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -28.070 -25.076 10.965) 39.205 3.310 ( -39.605 -3.911 6.986) 40.406 4.877 ( 20.977 3.694 1.389) 21.345 5.453 ( 6.323 2.591 -6.361) 9.336 6.222 ( -42.385 -10.146 -4.407) 43.805 6.582 ( 22.077 4.639 10.651) 24.947 7.230 ( 21.966 14.109 9.819) 27.892 7.882 ( 2.088 -1.680 -3.965) 4.786 8.020 ( 5.179 -7.944 -4.671) 10.572 8.539 ( 0.628 3.710 -10.903) 11.534 8.761 ( 5.156 4.684 -6.626) 9.614 9.226 ( 8.093 4.327 -3.858) 9.956 9.467 ( -1.324 8.649 -12.394) 15.171 9.993 ( 1.056 -6.284 7.680) 9.979 10.390 ( 1.735 -8.477 -6.705) 10.947 11.070 ( -15.271 4.460 1.779) 16.008 11.372 ( 7.357 5.595 1.443) 9.355 11.445 ( -8.932 1.470 6.485) 11.135 11.973 ( 0.965 2.145 -6.226) 6.655 12.475 ( 8.569 -9.871 7.942) 15.294 12.703 ( 2.361 1.654 5.842) 6.515 13.212 ( 12.459 2.338 8.953) 15.519 13.371 ( 2.790 -2.046 1.283) 3.690 14.004 ( 5.129 7.918 -0.647) 9.456 14.458 ( 0.640 -9.354 0.592) 9.394 15.025 ( 6.633 1.687 -1.250) 6.958 16.964 ( -22.042 -1.493 -3.711) 22.402 18.581 ( -14.148 -2.022 1.090) 14.334 18.684 ( 9.895 2.656 -7.640) 12.780 20.816 ( 14.578 3.883 -3.387) 15.462 ======================= Grid point 155 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -29.812 -20.727 19.791) 41.353 2.612 ( -42.531 -6.215 10.295) 44.199 4.550 ( -76.066 -9.342 7.299) 76.984 5.333 ( 25.412 2.812 -0.141) 25.568 6.234 ( 25.305 9.629 -16.186) 31.544 7.056 ( 23.297 -2.331 11.444) 26.061 7.747 ( 14.704 -2.467 -4.087) 15.460 7.919 ( 5.942 10.089 5.132) 12.784 8.112 ( 15.014 -3.420 -2.166) 15.550 8.519 ( -0.019 4.937 -8.669) 9.976 8.845 ( 5.088 2.111 -5.269) 7.623 9.339 ( -2.129 6.968 -0.104) 7.287 9.455 ( -0.519 1.465 2.496) 2.941 9.943 ( -1.369 -2.009 -9.814) 10.111 10.319 ( 1.663 -6.428 -2.491) 7.091 10.802 ( -19.231 4.529 -1.691) 19.829 11.287 ( -9.257 -4.172 13.986) 17.283 11.560 ( 5.593 2.166 -1.617) 6.212 12.012 ( 2.700 4.287 -3.440) 6.124 12.639 ( 13.569 -5.827 4.930) 15.569 12.808 ( 5.346 -0.013 3.030) 6.145 13.390 ( 0.935 -1.842 0.555) 2.139 13.542 ( 15.691 -0.354 7.167) 17.254 14.167 ( 6.150 6.132 -0.753) 8.717 14.370 ( -1.399 -5.475 1.291) 5.797 15.143 ( 8.249 0.418 -3.260) 8.880 16.526 ( -25.691 0.719 -3.208) 25.901 18.210 ( -16.837 -3.506 -9.052) 19.435 18.925 ( 8.448 4.445 5.807) 11.173 21.026 ( 10.290 1.777 -8.150) 13.247 ======================= Grid point 159 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 0.000 29.980 25.861) 39.593 2.945 ( 0.000 27.449 35.837) 45.141 4.367 ( 0.000 46.105 37.247) 59.271 5.577 ( -0.000 -15.797 -3.545) 16.190 5.782 ( -0.000 -22.666 -24.345) 33.263 7.048 ( -0.000 3.149 -23.715) 23.923 7.906 ( -0.000 4.386 -7.265) 8.487 8.143 ( 0.000 -29.329 16.553) 33.678 8.453 ( -0.000 -8.985 -1.315) 9.081 8.555 ( 0.000 -20.522 5.187) 21.168 8.840 ( 0.000 -7.810 -0.330) 7.817 9.044 ( -0.000 -14.996 -23.867) 28.187 9.172 ( 0.000 -6.568 2.500) 7.028 9.775 ( -0.000 13.439 0.809) 13.464 10.248 ( -0.000 -0.022 -4.914) 4.914 10.869 ( 0.000 14.423 17.384) 22.588 11.554 ( -0.000 -7.454 -3.902) 8.413 11.596 ( 0.000 3.590 7.917) 8.693 11.957 ( -0.000 -6.524 -1.200) 6.633 12.704 ( -0.000 14.152 -8.100) 16.306 12.994 ( 0.000 1.755 3.099) 3.561 13.198 ( -0.000 12.641 -9.069) 15.558 14.159 ( 0.000 -15.626 12.196) 19.821 14.194 ( 0.000 -8.400 -0.425) 8.411 14.560 ( 0.000 -6.997 9.498) 11.797 15.055 ( -0.000 -12.945 -9.139) 15.845 16.121 ( 0.000 23.369 3.495) 23.629 17.621 ( -0.000 13.425 -13.195) 18.824 19.271 ( 0.000 -8.054 9.539) 12.485 20.669 ( -0.000 -1.725 -14.430) 14.533 ======================= Grid point 160 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( -0.401 31.430 20.157) 37.340 3.348 ( -4.028 19.830 35.086) 40.502 5.214 ( 2.526 7.637 -2.991) 8.582 5.283 ( 11.214 19.521 14.664) 26.867 5.530 ( 3.987 -20.103 -12.365) 23.936 6.885 ( -3.810 -1.196 -21.023) 21.399 7.738 ( -21.159 -23.543 10.040) 33.208 7.946 ( 0.896 6.054 -1.109) 6.220 8.293 ( -4.396 -12.942 -3.345) 14.071 8.348 ( -2.021 -23.256 6.135) 24.137 8.599 ( 0.114 -12.734 -11.198) 16.957 8.939 ( 7.403 -5.447 -9.281) 13.062 9.350 ( 18.193 -7.682 2.506) 19.907 9.926 ( -0.168 15.951 -2.564) 16.157 10.181 ( 0.151 -3.535 -3.481) 4.964 11.044 ( -4.443 7.475 9.172) 12.639 11.446 ( -1.753 -5.063 -3.001) 6.141 11.670 ( 0.628 5.534 6.565) 8.609 11.970 ( 8.555 -10.031 2.310) 13.384 12.736 ( -7.145 5.713 -0.692) 9.174 12.977 ( -6.892 7.106 2.240) 10.150 13.209 ( -7.447 11.921 -4.616) 14.794 13.918 ( -10.817 -12.847 7.196) 18.271 14.193 ( 2.921 -9.136 2.458) 9.901 14.547 ( -0.933 -3.646 5.574) 6.725 14.849 ( -2.154 -12.568 -10.609) 16.588 16.499 ( 13.238 21.721 3.988) 25.748 17.713 ( 5.436 11.332 -13.375) 18.354 19.271 ( 3.458 -8.885 9.147) 13.212 20.504 ( -3.846 -6.334 -15.058) 16.782 ======================= Grid point 161 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.575 ( -6.537 27.154 21.290) 35.119 3.746 ( 8.381 14.090 22.452) 27.800 5.005 ( -3.759 -3.713 2.549) 5.866 5.270 ( -1.606 -18.808 -10.253) 21.481 5.956 ( 5.538 17.546 -1.451) 18.457 6.571 ( -15.422 -10.011 -12.969) 22.500 7.368 ( -2.612 -1.921 5.100) 6.044 7.855 ( -1.654 -21.517 -3.846) 21.920 8.136 ( -4.880 -6.234 1.672) 8.092 8.270 ( 12.122 -7.771 0.604) 14.412 8.533 ( 8.262 0.220 -6.939) 10.792 8.977 ( 6.626 -4.622 -3.978) 9.005 9.569 ( 13.947 -7.997 3.537) 16.461 9.944 ( -10.992 13.513 -6.522) 18.600 10.254 ( 13.717 -3.684 -0.261) 14.205 11.034 ( -7.533 7.921 -0.484) 10.942 11.372 ( -2.247 -2.509 0.551) 3.412 11.747 ( -4.978 4.573 6.929) 9.680 12.042 ( 9.066 -10.986 3.078) 14.573 12.543 ( -13.170 -3.681 0.433) 13.682 12.992 ( -6.708 13.643 3.379) 15.574 13.116 ( -9.124 -1.211 5.149) 10.546 13.701 ( -7.596 -5.429 5.361) 10.767 14.148 ( -1.465 -6.524 2.475) 7.130 14.513 ( -1.132 -8.241 -1.806) 8.512 14.613 ( -3.593 -4.334 -9.414) 10.969 16.991 ( 17.005 18.482 3.639) 25.377 17.822 ( 4.664 7.615 -11.260) 14.371 19.354 ( 9.512 -6.609 7.250) 13.664 20.223 ( -8.171 -9.183 -15.633) 19.887 ======================= Grid point 162 (59/146) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.860 ( -0.453 18.289 17.183) 25.099 4.152 ( 11.504 9.999 12.714) 19.849 4.818 ( -14.983 -17.332 7.393) 24.074 5.211 ( 7.924 3.529 0.792) 8.710 5.723 ( -23.738 -4.804 -3.122) 24.420 6.134 ( -14.077 -7.491 -11.117) 19.439 7.600 ( 7.969 -17.706 -10.820) 22.228 7.636 ( 17.620 4.142 -10.493) 20.922 8.018 ( -1.866 -8.270 4.824) 9.755 8.339 ( 5.166 -3.613 -6.023) 8.719 8.893 ( 22.439 9.902 4.929) 25.017 8.997 ( 2.300 -2.819 -2.600) 4.472 9.704 ( 9.035 -6.774 -2.734) 11.618 9.871 ( -6.277 11.558 2.598) 13.406 10.468 ( 11.244 2.077 -1.474) 11.529 10.862 ( -24.814 8.096 -7.653) 27.201 11.315 ( -4.654 0.582 8.490) 9.699 11.690 ( -4.140 -1.595 4.203) 6.111 12.081 ( 4.565 -7.079 0.579) 8.443 12.351 ( -4.094 -4.524 2.502) 6.595 12.906 ( -7.315 -10.221 6.096) 13.969 13.078 ( -5.384 6.085 8.541) 11.788 13.628 ( -3.737 3.142 4.176) 6.424 13.975 ( -11.160 -10.046 0.425) 15.021 14.348 ( 1.985 -5.658 -10.054) 11.706 14.600 ( 3.097 0.892 -1.098) 3.405 17.467 ( 16.167 15.384 3.558) 22.598 17.855 ( -0.823 4.120 -7.439) 8.544 19.557 ( 14.909 -2.887 3.185) 15.516 19.864 ( -10.452 -9.470 -14.735) 20.397 ======================= Grid point 163 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( -1.025 -2.695 6.482) 7.094 4.382 ( -7.579 -6.101 9.487) 13.589 4.503 ( -0.389 3.298 4.555) 5.637 5.024 ( -20.723 -6.860 6.720) 22.840 5.748 ( 5.575 6.664 0.596) 8.709 5.849 ( 4.343 4.497 0.276) 6.258 7.441 ( 8.467 -20.518 -12.241) 25.349 7.842 ( 5.004 -0.080 -13.233) 14.148 8.085 ( 15.308 -1.906 0.822) 15.448 8.368 ( 3.957 4.981 -7.965) 10.194 8.943 ( -2.127 -3.537 -1.346) 4.342 9.307 ( 10.940 7.064 -8.860) 15.750 9.772 ( 8.530 -9.379 7.745) 14.856 9.970 ( -10.271 13.018 -5.525) 17.479 10.273 ( -29.913 4.917 -1.178) 30.338 10.648 ( 5.202 7.111 3.267) 9.397 11.354 ( -1.699 2.711 9.045) 9.595 11.694 ( 2.946 0.379 0.067) 2.971 12.079 ( 3.385 -8.213 1.705) 9.046 12.316 ( 1.255 -2.093 1.753) 3.005 12.737 ( -3.258 -12.428 6.362) 14.337 13.017 ( -10.069 -2.244 5.700) 11.786 13.567 ( -8.800 -3.342 -2.132) 9.652 13.792 ( -0.107 2.682 3.639) 4.521 14.328 ( 4.605 -4.336 -2.878) 6.949 14.684 ( 5.982 1.399 -1.317) 6.283 17.777 ( -7.547 2.210 -4.181) 8.906 17.887 ( 14.416 12.218 3.206) 19.167 19.454 ( -12.300 -8.106 -13.142) 19.741 19.884 ( 18.659 0.601 0.086) 18.669 ======================= Grid point 164 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.701 ( -22.231 -20.040 6.234) 30.573 4.254 ( -10.803 -3.347 3.917) 11.969 4.702 ( -11.284 -3.364 -2.283) 11.994 4.734 ( 11.105 7.878 5.459) 14.669 5.871 ( 15.140 1.532 7.074) 16.781 6.354 ( 22.463 15.628 7.482) 28.369 7.290 ( 2.053 -16.568 -11.219) 20.115 7.806 ( 1.643 -2.531 -6.008) 6.723 8.264 ( 5.422 -3.570 -2.614) 6.998 8.527 ( 9.358 13.461 -9.233) 18.815 8.879 ( 1.123 -2.949 -1.547) 3.514 9.080 ( -40.665 4.317 -13.096) 42.939 9.510 ( -6.247 6.954 -13.847) 16.707 9.929 ( 5.979 -10.468 20.622) 23.887 10.302 ( 3.678 4.249 -7.237) 9.163 10.916 ( 11.185 12.791 7.262) 18.478 11.378 ( -3.911 3.589 2.716) 5.963 11.728 ( -1.743 -0.278 1.818) 2.534 12.044 ( 1.932 -10.766 1.341) 11.020 12.356 ( 0.902 1.830 -1.444) 2.500 12.631 ( -1.032 -6.015 3.394) 6.984 12.872 ( 0.161 -8.985 6.637) 11.172 13.402 ( -4.620 -3.396 1.085) 5.835 13.901 ( 2.583 6.659 1.279) 7.256 14.355 ( 4.162 -6.060 2.198) 7.673 14.802 ( 7.043 1.319 -2.116) 7.471 17.590 ( -13.839 1.614 -2.413) 14.140 18.241 ( 13.289 8.239 1.064) 15.672 19.095 ( -13.831 -4.068 -8.198) 16.585 20.223 ( 19.570 2.070 -2.795) 19.876 ======================= Grid point 165 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -26.320 -15.133 10.550) 32.141 3.907 ( -29.496 -3.621 3.200) 29.889 4.615 ( 9.607 -0.882 1.839) 9.821 5.138 ( 22.780 6.061 -2.131) 23.668 6.250 ( 22.446 -3.791 3.352) 23.010 6.894 ( -6.351 -13.894 -12.650) 19.834 6.953 ( 0.676 14.579 13.533) 19.903 7.802 ( 3.889 -0.759 -2.920) 4.921 8.053 ( -20.009 -1.541 -1.178) 20.103 8.549 ( -4.387 5.297 -7.622) 10.266 8.737 ( -1.172 7.195 -1.378) 7.419 9.029 ( 15.621 9.437 -9.764) 20.698 9.454 ( 0.895 2.894 -12.798) 13.151 10.035 ( -0.676 -3.764 17.421) 17.836 10.281 ( -0.339 -2.644 -4.341) 5.094 11.270 ( 11.977 7.683 0.790) 14.251 11.307 ( -8.818 3.833 -4.061) 10.437 11.641 ( -7.179 -4.211 4.563) 9.492 11.970 ( -0.946 -3.187 -1.216) 3.540 12.318 ( 0.750 -5.219 2.466) 5.820 12.688 ( 4.648 -0.964 4.796) 6.748 12.963 ( 13.988 -7.128 4.440) 16.315 13.356 ( 0.152 -1.273 3.309) 3.549 14.013 ( 3.328 5.516 -0.241) 6.446 14.360 ( 1.500 -6.423 3.554) 7.492 14.908 ( 6.615 0.148 -3.964) 7.713 17.312 ( -19.265 2.143 -1.536) 19.445 18.468 ( 8.702 -1.163 -10.546) 13.722 18.850 ( -11.536 6.239 6.770) 14.759 20.536 ( 17.725 1.645 -5.831) 18.731 ======================= Grid point 166 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -27.819 -7.109 16.651) 33.192 3.299 ( -38.353 -4.840 5.268) 39.014 4.916 ( 21.802 -1.249 0.904) 21.856 5.510 ( -0.466 7.147 2.258) 7.509 6.062 ( -30.970 1.252 -7.908) 31.989 6.657 ( 19.944 -7.871 5.303) 22.087 7.317 ( 17.665 -11.561 -4.161) 21.518 7.897 ( 7.302 0.663 0.338) 7.340 7.976 ( 4.918 11.066 5.571) 13.329 8.540 ( -1.225 9.166 -8.638) 12.654 8.775 ( 1.724 2.989 -3.840) 5.163 9.330 ( 8.917 5.919 -2.717) 11.043 9.450 ( 4.740 6.811 -6.585) 10.593 10.013 ( -8.018 -1.866 7.892) 11.404 10.241 ( 0.263 -0.412 -3.868) 3.899 11.101 ( -14.048 2.078 -5.054) 15.074 11.419 ( 0.181 -2.995 3.066) 4.290 11.512 ( -2.273 -6.304 2.881) 7.295 12.001 ( 3.125 8.063 -1.184) 8.728 12.384 ( 10.748 -7.367 5.463) 14.129 12.749 ( 1.833 -4.235 5.128) 6.899 13.157 ( 13.216 -9.884 -3.800) 16.935 13.428 ( 5.736 0.511 6.882) 8.973 14.116 ( 4.916 1.018 -0.341) 5.031 14.364 ( 0.710 1.067 4.375) 4.559 14.984 ( 7.044 -1.000 -5.804) 9.182 16.965 ( -23.506 3.769 -0.813) 23.820 18.331 ( -7.543 -2.804 -14.697) 16.756 18.950 ( 1.182 8.860 13.359) 16.074 20.769 ( 13.970 -0.133 -9.551) 16.923 ======================= Grid point 171 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 0.000 19.746 19.952) 28.071 3.883 ( 0.000 23.515 30.775) 38.731 5.105 ( -0.000 -11.046 -21.539) 24.206 5.270 ( 0.000 -14.250 3.861) 14.764 5.582 ( 0.000 39.783 12.565) 41.720 6.747 ( -0.000 -2.905 -23.381) 23.560 7.685 ( 0.000 -30.953 4.151) 31.230 7.989 ( 0.000 0.500 1.046) 1.159 8.228 ( -0.000 -24.886 -16.029) 29.601 8.248 ( 0.000 -6.303 7.801) 10.029 8.292 ( 0.000 -11.428 3.807) 12.045 8.907 ( 0.000 0.798 2.586) 2.706 9.047 ( 0.000 -8.487 0.219) 8.489 9.976 ( -0.000 -1.659 -5.102) 5.365 10.181 ( -0.000 12.680 -8.071) 15.030 11.213 ( 0.000 0.605 10.206) 10.224 11.373 ( -0.000 -5.928 -4.287) 7.316 11.670 ( 0.000 -2.074 3.768) 4.301 11.856 ( 0.000 -4.507 4.093) 6.088 12.906 ( -0.000 9.878 0.583) 9.895 13.105 ( 0.000 2.402 5.665) 6.153 13.364 ( -0.000 13.598 -5.751) 14.764 13.948 ( 0.000 -18.711 7.850) 20.291 14.072 ( 0.000 -3.229 0.748) 3.315 14.583 ( 0.000 1.276 3.879) 4.083 14.651 ( -0.000 -13.214 -13.043) 18.566 16.642 ( 0.000 21.971 6.944) 23.042 17.693 ( -0.000 11.542 -13.405) 17.690 19.189 ( 0.000 -11.888 8.523) 14.628 20.370 ( -0.000 -8.910 -14.262) 16.816 ======================= Grid point 172 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.870 ( 4.336 10.358 13.977) 17.929 4.173 ( -11.534 21.547 26.072) 35.735 4.942 ( 3.976 -1.823 -10.562) 11.432 5.144 ( -4.051 -13.487 6.918) 15.690 6.061 ( 4.999 29.030 -5.003) 29.879 6.543 ( -3.284 -5.274 -19.526) 20.491 7.357 ( -2.874 -22.607 -1.693) 22.852 7.668 ( -14.064 -25.764 -7.028) 30.182 8.068 ( 6.456 -8.535 4.027) 11.435 8.177 ( -2.883 -4.549 3.401) 6.369 8.419 ( 6.270 7.160 4.910) 10.709 8.861 ( 1.036 -3.203 2.179) 4.010 9.228 ( 17.517 -7.490 3.790) 19.424 9.941 ( 9.222 -9.163 -7.259) 14.890 10.248 ( -6.392 19.294 -4.727) 20.867 11.198 ( -4.253 1.388 1.058) 4.597 11.302 ( 2.248 -7.975 -0.224) 8.289 11.750 ( 7.488 -4.229 3.048) 9.124 11.886 ( 3.616 -2.885 5.609) 7.271 12.816 ( -17.337 3.253 0.086) 17.640 13.178 ( -0.174 3.828 6.805) 7.809 13.380 ( -12.116 9.843 -1.155) 15.653 13.716 ( -4.201 -16.400 5.291) 17.737 14.111 ( 2.634 -0.860 1.521) 3.162 14.425 ( -2.315 -12.094 -12.045) 17.225 14.607 ( -2.278 3.940 -0.856) 4.631 16.982 ( 9.443 19.408 6.897) 22.659 17.759 ( 3.900 9.873 -11.272) 15.483 19.172 ( 6.202 -11.323 7.084) 14.726 20.145 ( -4.665 -10.255 -13.359) 17.476 ======================= Grid point 173 (66/146) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.094 ( 7.376 -0.870 9.606) 12.143 4.308 ( -11.473 20.810 16.322) 28.829 4.928 ( -8.574 -11.903 7.341) 16.404 5.107 ( 10.172 6.724 3.471) 12.678 6.061 ( -18.331 4.343 -9.568) 21.129 6.211 ( -14.479 -7.958 -12.273) 20.581 7.187 ( 5.194 -22.659 -12.359) 26.328 7.352 ( 8.866 -1.942 -7.870) 12.013 8.002 ( -1.929 -10.030 5.340) 11.526 8.247 ( 4.005 3.629 2.241) 5.850 8.707 ( 14.282 8.925 4.759) 17.501 8.899 ( 4.730 -3.724 1.634) 6.238 9.411 ( 12.143 -9.749 -0.204) 15.573 10.040 ( 6.307 1.496 3.599) 7.414 10.338 ( 3.381 14.461 -4.379) 15.483 11.146 ( -5.228 6.237 -6.053) 10.143 11.301 ( 4.567 -7.082 4.508) 9.557 11.792 ( -0.767 -6.439 1.384) 6.630 11.968 ( 3.780 -1.791 5.987) 7.303 12.481 ( -18.345 -2.144 -1.206) 18.509 13.053 ( -17.318 -9.530 6.163) 20.706 13.285 ( -4.891 7.483 4.578) 10.043 13.647 ( 3.052 -5.918 2.844) 7.240 14.072 ( -9.139 -7.974 1.102) 12.179 14.225 ( 1.258 -0.591 -10.899) 10.987 14.589 ( -2.097 3.753 -2.605) 5.027 17.396 ( 13.249 15.372 5.406) 21.002 17.847 ( 2.618 7.124 -6.970) 10.305 19.283 ( 13.436 -7.341 3.864) 15.791 19.852 ( -8.606 -9.042 -11.266) 16.815 ======================= Grid point 174 (67/146) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( -3.451 -8.765 7.319) 11.929 4.444 ( -0.070 12.246 2.540) 12.507 4.711 ( -12.621 -6.055 14.131) 19.890 5.276 ( -8.904 -5.368 1.655) 10.528 5.718 ( -0.549 5.678 0.069) 5.705 5.894 ( -9.986 -1.866 -7.497) 12.626 7.044 ( 8.070 -13.553 -7.877) 17.631 7.539 ( 16.102 3.850 -18.614) 24.911 7.957 ( 1.986 -6.442 9.820) 11.911 8.361 ( 2.072 9.275 -1.420) 9.609 8.901 ( 2.719 -4.707 -2.274) 5.893 9.073 ( 13.984 3.494 -5.280) 15.351 9.528 ( 13.112 -8.895 8.665) 18.059 10.174 ( -2.195 15.988 -0.672) 16.152 10.577 ( 11.388 3.267 2.672) 12.145 10.939 ( -27.479 6.942 -4.744) 28.737 11.368 ( 4.444 -1.886 5.114) 7.033 11.642 ( -2.243 -5.265 -2.183) 6.125 12.030 ( -0.486 -1.142 4.976) 5.128 12.251 ( -2.075 -7.896 -0.454) 8.176 12.740 ( -8.944 -12.114 7.145) 16.667 13.222 ( -10.637 0.055 -0.639) 10.657 13.661 ( -2.601 -1.707 0.149) 3.114 13.820 ( -4.900 -4.115 0.740) 6.442 14.242 ( 2.114 1.556 -1.065) 2.833 14.600 ( 2.496 2.409 -3.855) 5.186 17.779 ( 13.171 9.461 2.756) 16.450 17.878 ( -2.395 4.985 -2.612) 6.117 19.492 ( 4.503 -3.000 -2.540) 5.977 19.584 ( 3.049 -4.348 -4.664) 7.068 ======================= Grid point 175 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.916 ( -16.116 -10.493 6.201) 20.206 4.431 ( -6.576 -8.052 -3.922) 11.112 4.598 ( -4.857 5.936 5.903) 9.679 4.996 ( -10.911 -5.654 4.318) 13.026 5.731 ( 0.826 -1.029 0.784) 1.535 6.075 ( 21.794 3.754 -1.243) 22.150 7.081 ( 6.677 -0.016 0.033) 6.677 7.664 ( 7.820 2.899 -15.457) 17.563 8.111 ( 10.424 0.778 10.990) 15.168 8.506 ( 4.716 12.999 -4.063) 14.412 8.832 ( -2.778 -3.685 -3.852) 6.011 9.170 ( 7.384 -1.425 -19.199) 20.619 9.815 ( 13.506 -4.347 21.100) 25.427 10.096 ( -36.478 8.679 -4.709) 37.791 10.393 ( -15.363 7.060 -2.311) 17.064 10.838 ( 11.960 -3.112 4.967) 13.320 11.460 ( 0.630 5.474 1.856) 5.815 11.643 ( 6.051 -6.872 -2.155) 9.406 11.976 ( -4.432 -2.850 2.260) 5.734 12.219 ( 7.915 -5.950 -2.497) 10.212 12.641 ( 0.942 -6.971 8.606) 11.115 12.940 ( -14.403 -3.280 -5.775) 15.861 13.518 ( -9.575 -0.359 3.375) 10.159 13.859 ( 6.052 -1.035 -0.591) 6.168 14.299 ( 1.673 0.360 4.699) 5.001 14.669 ( 6.284 1.324 -4.926) 8.094 17.800 ( -8.875 2.792 -0.202) 9.306 18.076 ( 12.309 3.179 -1.720) 12.828 19.294 ( -12.700 3.057 0.493) 13.072 19.860 ( 20.933 -0.160 -4.150) 21.341 ======================= Grid point 176 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( -22.874 -4.447 8.523) 24.812 4.248 ( -10.680 -2.367 4.101) 11.682 4.528 ( -1.298 -3.949 -8.962) 9.879 4.945 ( 4.623 1.242 8.941) 10.142 5.832 ( 14.699 -8.656 -2.900) 17.303 6.409 ( 21.765 -9.191 -8.142) 24.990 7.264 ( 1.743 14.218 9.958) 17.446 7.717 ( 4.403 3.722 -7.513) 9.470 8.339 ( -2.126 6.529 8.757) 11.128 8.640 ( -5.687 5.375 -8.832) 11.800 8.808 ( 12.769 6.166 -3.994) 14.731 9.043 ( -13.102 5.288 -14.451) 20.210 9.468 ( -23.056 0.652 2.895) 23.246 10.098 ( 5.979 -0.921 20.202) 21.088 10.307 ( -5.030 3.658 -5.203) 8.109 11.035 ( 16.558 -10.939 -0.144) 19.846 11.457 ( -7.183 6.002 -6.142) 11.196 11.598 ( 1.224 -12.264 0.449) 12.333 11.945 ( 0.829 1.291 3.983) 4.269 12.322 ( 4.718 -0.266 -5.912) 7.569 12.625 ( -1.581 2.505 0.301) 2.978 12.774 ( 3.341 -8.488 6.352) 11.115 13.410 ( -5.387 0.314 4.631) 7.111 13.940 ( 6.466 -2.608 -2.455) 7.392 14.353 ( -0.065 0.620 6.638) 6.667 14.755 ( 6.831 -0.065 -6.561) 9.472 17.626 ( -14.716 2.752 0.899) 14.998 18.231 ( 9.419 -3.661 -7.994) 12.885 19.186 ( -11.578 11.070 9.228) 18.486 20.177 ( 19.960 0.057 -7.510) 21.327 ======================= Grid point 177 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( -24.759 3.997 12.242) 27.908 3.878 ( -30.003 -1.869 2.494) 30.164 4.623 ( 14.122 -1.329 2.403) 14.386 5.223 ( 21.350 1.805 1.052) 21.452 5.966 ( 18.179 -15.485 -9.030) 25.530 6.509 ( 10.425 -13.643 -9.642) 19.693 7.402 ( -19.292 14.928 13.641) 27.948 7.817 ( 5.461 5.320 -1.533) 7.777 8.112 ( -14.273 3.164 -1.110) 14.661 8.634 ( -2.021 12.656 -5.115) 13.799 8.833 ( -5.721 3.542 1.972) 7.011 9.174 ( 13.699 9.433 -3.912) 17.086 9.368 ( 4.219 2.744 -2.421) 5.584 10.180 ( -6.105 -4.412 11.831) 14.025 10.271 ( -1.607 7.185 -2.755) 7.861 11.148 ( 11.884 -14.357 -6.647) 19.787 11.314 ( -4.591 -0.441 -5.801) 7.411 11.480 ( -2.703 -10.833 2.875) 11.529 12.057 ( 2.356 9.207 3.746) 10.215 12.266 ( -0.682 -2.455 -0.900) 2.702 12.721 ( 1.740 -3.819 6.515) 7.750 12.841 ( 11.418 -4.396 -1.284) 12.302 13.405 ( 0.294 -0.456 5.449) 5.476 13.992 ( 6.435 -5.772 -1.454) 8.766 14.420 ( 0.554 5.250 5.693) 7.764 14.809 ( 6.233 -1.569 -8.342) 10.531 17.374 ( -19.316 4.079 1.622) 19.809 18.230 ( 3.390 -4.728 -11.734) 13.097 19.220 ( -8.006 12.983 13.787) 20.560 20.428 ( 16.915 -1.584 -11.034) 20.257 ======================= Grid point 183 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.949 ( 0.000 0.338 6.381) 6.390 4.621 ( 0.000 14.535 22.974) 27.185 4.856 ( -0.000 5.226 -5.298) 7.441 5.124 ( 0.000 -10.703 9.471) 14.291 6.292 ( -0.000 32.755 -13.753) 35.525 6.379 ( -0.000 -3.388 -21.005) 21.277 7.075 ( -0.000 -24.892 -5.273) 25.445 7.680 ( -0.000 -17.157 -4.316) 17.691 7.847 ( 0.000 -13.521 10.910) 17.374 8.163 ( 0.000 -5.950 4.625) 7.536 8.506 ( 0.000 6.855 3.919) 7.896 8.886 ( 0.000 -8.056 8.775) 11.912 9.026 ( 0.000 3.692 7.745) 8.580 9.683 ( -0.000 -9.960 -11.196) 14.985 10.475 ( -0.000 19.482 -4.714) 20.044 11.185 ( 0.000 -9.891 4.686) 10.945 11.199 ( -0.000 -5.753 -5.178) 7.740 11.665 ( 0.000 -1.267 0.840) 1.520 11.854 ( 0.000 -3.699 6.123) 7.153 13.076 ( -0.000 6.306 0.573) 6.332 13.208 ( 0.000 0.828 4.945) 5.013 13.507 ( 0.000 -1.684 0.979) 1.948 13.681 ( 0.000 -8.476 0.652) 8.501 14.099 ( 0.000 2.420 4.023) 4.695 14.226 ( -0.000 -10.476 -14.867) 18.188 14.696 ( -0.000 6.676 -0.211) 6.679 17.132 ( 0.000 16.630 7.881) 18.403 17.756 ( -0.000 10.508 -9.836) 14.393 19.037 ( 0.000 -12.866 6.710) 14.511 20.010 ( -0.000 -9.430 -10.399) 14.038 ======================= Grid point 184 (72/146) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( 4.867 -3.271 3.342) 6.749 4.758 ( -9.605 8.769 12.137) 17.789 4.961 ( 3.143 3.020 4.337) 6.149 5.053 ( 0.112 -7.905 5.386) 9.566 6.184 ( -5.390 2.406 -16.254) 17.292 6.421 ( -10.772 17.483 -16.413) 26.289 6.884 ( 2.431 -13.631 -2.440) 14.060 7.273 ( -12.497 -12.566 1.930) 17.827 7.939 ( 3.880 -7.401 5.840) 10.195 8.244 ( 8.590 3.206 9.817) 13.433 8.548 ( 6.827 -5.642 -4.493) 9.932 8.871 ( -2.312 -1.375 9.619) 9.988 9.179 ( 6.961 -2.329 1.909) 7.584 9.743 ( 20.377 -3.710 -0.735) 20.725 10.554 ( -7.359 16.197 -3.945) 18.222 11.110 ( 1.899 -6.095 -4.616) 7.878 11.192 ( 5.472 -3.220 2.788) 6.934 11.689 ( 3.428 -3.643 0.789) 5.064 11.896 ( 4.752 -3.974 5.145) 8.053 12.867 ( -22.556 2.615 -2.233) 22.817 13.273 ( -5.528 -2.301 6.853) 9.101 13.413 ( -5.197 -12.177 -1.760) 13.356 13.560 ( -2.356 4.117 0.338) 4.755 14.062 ( -0.429 -6.882 -10.819) 12.830 14.181 ( 1.421 3.897 3.616) 5.503 14.703 ( -5.345 5.931 -2.335) 8.319 17.384 ( 7.616 10.786 5.712) 14.387 17.833 ( 2.949 9.290 -5.966) 11.428 19.028 ( 8.486 -10.245 4.650) 14.092 19.838 ( -4.788 -5.451 -6.032) 9.435 ======================= Grid point 185 (73/146) ======================= q-point: ( 0.64 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.082 ( 5.153 -4.899 4.212) 8.264 4.651 ( -11.788 0.715 -1.088) 11.860 4.868 ( -5.512 -11.776 7.073) 14.802 5.198 ( 10.095 0.251 -1.763) 10.251 6.013 ( -16.699 1.269 -6.990) 18.147 6.057 ( -21.943 8.874 -4.079) 24.018 6.855 ( 4.042 -1.801 6.140) 7.568 7.243 ( 10.864 4.096 -9.518) 15.014 7.944 ( 0.987 -3.609 8.074) 8.899 8.438 ( -0.207 7.379 2.041) 7.659 8.685 ( 15.895 -6.124 1.876) 17.137 8.868 ( 4.896 -4.744 -6.444) 9.381 9.334 ( 10.726 -1.147 10.669) 15.172 10.115 ( 21.901 -3.146 1.651) 22.188 10.526 ( -6.382 8.857 -5.166) 12.077 11.101 ( 3.624 0.042 -5.218) 6.353 11.327 ( 6.168 4.921 4.029) 8.860 11.649 ( -3.670 -7.689 -0.019) 8.520 11.995 ( 6.329 -3.773 5.464) 9.173 12.430 ( -24.729 -0.298 -2.630) 24.870 12.935 ( -20.143 -8.667 2.364) 22.055 13.317 ( -3.656 -2.248 -4.464) 6.193 13.602 ( 4.209 -1.663 0.564) 4.560 13.911 ( -6.733 -1.637 -3.125) 7.601 14.263 ( 0.489 4.587 4.390) 6.368 14.629 ( -5.086 3.620 -4.201) 7.525 17.647 ( 11.468 3.162 1.906) 12.047 17.930 ( 1.024 6.310 -1.103) 6.487 19.184 ( 16.218 -5.121 0.497) 17.015 19.681 ( -8.560 1.549 0.011) 8.699 ======================= Grid point 186 (74/146) ======================= q-point: (-0.27 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.073 ( -3.658 -5.749 4.431) 8.127 4.380 ( -10.929 -6.542 -10.355) 16.416 4.737 ( 3.096 -14.531 4.054) 15.401 5.151 ( -15.799 -0.031 -3.579) 16.199 5.774 ( 3.020 -0.409 -0.794) 3.149 5.926 ( -11.486 8.397 2.301) 14.413 7.060 ( 6.968 10.575 11.570) 17.154 7.445 ( 11.780 9.406 -14.350) 20.813 8.074 ( 7.116 2.286 15.921) 17.588 8.510 ( 3.974 3.488 -1.075) 5.396 8.829 ( 4.497 0.597 -2.671) 5.264 8.870 ( 5.763 -4.297 -11.405) 13.482 9.658 ( 16.305 -1.051 17.186) 23.713 10.376 ( 12.129 -2.886 -3.627) 12.984 10.453 ( -0.234 -3.782 -6.902) 7.874 10.991 ( -24.932 3.391 -2.938) 25.332 11.477 ( 1.897 -8.691 0.761) 8.929 11.521 ( 2.057 9.962 3.484) 10.752 12.010 ( -0.315 -6.347 0.132) 6.356 12.159 ( -7.412 1.921 0.473) 7.671 12.622 ( -5.792 -7.276 4.343) 10.264 13.110 ( -12.102 -0.949 -10.223) 15.870 13.664 ( 4.840 -2.749 -0.444) 5.584 13.771 ( -8.583 0.897 1.351) 8.735 14.350 ( 0.118 4.051 7.605) 8.617 14.584 ( 0.835 1.759 -5.670) 5.995 17.847 ( 11.542 -3.219 -1.487) 12.074 17.956 ( -3.763 3.078 1.710) 5.153 19.458 ( 19.029 -1.022 -3.233) 19.329 19.593 ( -9.407 8.954 5.706) 14.186 ======================= Grid point 187 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.943 ( -14.834 3.572 7.453) 16.981 4.125 ( 4.012 -10.275 -10.831) 15.459 4.718 ( -4.473 -5.117 5.287) 8.610 4.821 ( -6.583 -6.848 -5.224) 10.841 5.804 ( -11.340 5.953 5.383) 13.893 5.925 ( 16.001 -9.322 -6.643) 19.674 7.397 ( 6.812 15.700 12.010) 20.908 7.621 ( 7.698 9.763 -10.989) 16.593 8.415 ( 10.867 7.483 19.370) 23.436 8.661 ( 9.465 2.723 3.071) 10.317 8.771 ( -8.187 1.773 -5.804) 10.191 8.893 ( 8.294 5.017 -19.616) 21.880 10.020 ( 12.783 -4.392 17.066) 21.770 10.237 ( -32.281 9.602 -3.211) 33.832 10.398 ( -3.690 -12.416 3.153) 13.331 10.551 ( 4.318 -10.346 -9.746) 14.855 11.471 ( 2.984 -9.903 3.947) 11.071 11.571 ( -5.004 1.589 -5.729) 7.771 12.018 ( -0.750 5.603 5.432) 7.840 12.136 ( 7.025 3.346 -6.320) 10.024 12.638 ( 5.108 -4.566 8.183) 10.672 12.819 ( -12.339 1.073 -9.641) 15.695 13.616 ( -11.335 3.120 6.074) 13.233 13.731 ( 7.772 -6.518 -5.702) 11.636 14.439 ( -0.689 3.728 9.213) 9.963 14.608 ( 4.864 0.639 -7.483) 8.948 17.877 ( -9.758 2.681 3.842) 10.824 17.967 ( 10.316 -7.246 -5.200) 13.637 19.573 ( -10.858 13.874 11.542) 21.062 19.774 ( 20.287 -0.402 -8.517) 22.006 ======================= Grid point 188 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.741 ( -21.713 12.499 7.891) 26.267 4.231 ( 13.138 -5.014 1.095) 14.105 4.411 ( -16.700 2.700 -3.193) 17.216 4.878 ( 17.836 -15.612 1.771) 23.770 5.696 ( -6.202 1.236 -0.518) 6.345 6.044 ( 16.423 -14.452 -7.599) 23.159 7.714 ( 4.413 13.427 8.517) 16.502 7.778 ( 6.241 9.527 -4.123) 12.113 8.481 ( -19.938 3.330 -3.939) 20.594 8.719 ( 3.092 0.982 -3.646) 4.880 8.906 ( 6.345 7.643 12.144) 15.689 9.040 ( 11.789 14.427 -13.935) 23.266 9.645 ( -32.461 5.871 12.542) 35.291 10.265 ( 0.073 -2.344 -9.906) 10.180 10.330 ( 3.830 -1.092 17.734) 18.176 10.535 ( 18.908 -24.346 -11.654) 32.955 11.389 ( -7.642 -0.112 -9.909) 12.514 11.441 ( 0.348 -7.924 6.656) 10.354 12.134 ( 0.935 7.580 5.271) 9.280 12.236 ( 2.682 0.454 -6.430) 6.982 12.685 ( 1.860 3.517 -1.802) 4.367 12.715 ( 2.159 -5.221 6.257) 8.430 13.516 ( -7.993 2.625 5.772) 10.203 13.765 ( 9.036 -8.361 -4.409) 13.076 14.517 ( -1.116 5.062 7.113) 8.801 14.647 ( 5.159 -0.333 -8.408) 9.870 17.723 ( -14.721 3.812 4.269) 15.795 18.008 ( 7.883 -7.366 -7.529) 13.156 19.610 ( -10.882 14.689 13.002) 22.433 20.029 ( 18.450 -2.271 -12.238) 22.256 ======================= Grid point 195 (77/146) ======================= q-point: ( 0.55 0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 0.000 -1.250 3.547) 3.761 4.921 ( 0.000 -7.072 1.643) 7.260 4.941 ( -0.000 2.043 -2.625) 3.326 4.991 ( 0.000 -9.681 4.751) 10.784 6.171 ( -0.000 6.185 -12.375) 13.835 6.605 ( -0.000 26.794 -23.101) 35.377 6.822 ( 0.000 -1.639 11.923) 12.035 7.462 ( 0.000 -4.344 5.771) 7.223 7.800 ( 0.000 -12.449 18.033) 21.913 8.103 ( -0.000 -8.665 -2.040) 8.902 8.471 ( 0.000 0.404 4.250) 4.269 8.957 ( 0.000 -6.578 6.060) 8.944 9.107 ( -0.000 -4.067 -4.629) 6.162 9.498 ( 0.000 3.144 3.169) 4.464 10.763 ( -0.000 14.438 -4.723) 15.191 11.010 ( -0.000 -5.050 -6.409) 8.160 11.099 ( 0.000 -4.895 9.410) 10.607 11.641 ( -0.000 -0.720 -1.492) 1.657 11.841 ( 0.000 -4.134 3.872) 5.665 13.126 ( -0.000 0.278 -6.808) 6.813 13.229 ( -0.000 -3.073 -0.469) 3.109 13.344 ( 0.000 -7.871 4.928) 9.287 13.670 ( -0.000 2.089 -3.648) 4.204 13.927 ( -0.000 -1.171 -11.419) 11.479 14.252 ( 0.000 4.462 9.163) 10.191 14.791 ( -0.000 4.013 -2.874) 4.936 17.415 ( 0.000 2.637 3.342) 4.257 17.872 ( -0.000 9.864 -3.136) 10.350 18.881 ( 0.000 -9.585 4.460) 10.572 19.837 ( -0.000 0.972 0.112) 0.978 ======================= Grid point 196 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.003 ( 2.995 -1.421 4.819) 5.849 4.750 ( -3.003 -13.063 -6.737) 15.001 4.809 ( -8.236 -9.623 -4.609) 13.479 5.012 ( 7.671 -3.714 -3.309) 9.143 6.167 ( -4.055 11.114 -6.381) 13.442 6.618 ( -18.692 23.872 -14.230) 33.493 6.937 ( -2.558 4.344 18.215) 18.900 7.204 ( -8.559 -1.262 9.677) 12.981 7.945 ( 2.840 -1.196 8.076) 8.644 8.215 ( 22.690 -15.682 1.128) 27.606 8.562 ( 2.015 7.095 6.265) 9.677 8.766 ( -4.460 -7.443 -3.982) 9.547 9.171 ( 12.723 -6.428 0.274) 14.257 9.744 ( 14.835 3.611 4.280) 15.857 10.706 ( -9.152 0.617 -4.378) 10.164 10.998 ( 3.780 4.982 -5.022) 8.020 11.257 ( 9.785 1.234 9.355) 13.594 11.616 ( -0.519 -2.223 -2.746) 3.571 11.878 ( 5.879 -3.395 3.980) 7.870 12.837 ( -21.560 -0.116 -6.168) 22.425 13.132 ( -9.153 -8.391 -4.870) 13.338 13.319 ( -2.000 0.984 -0.831) 2.379 13.573 ( -4.306 -1.257 -2.823) 5.300 13.919 ( 2.446 2.950 -6.762) 7.773 14.365 ( -0.585 5.252 10.518) 11.771 14.739 ( -5.982 1.374 -3.820) 7.229 17.477 ( 7.462 -5.419 0.312) 9.228 17.973 ( 1.470 7.518 1.673) 7.841 18.909 ( 9.670 -5.429 1.322) 11.168 19.863 ( -4.479 8.102 6.006) 11.036 ======================= Grid point 197 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.997 ( -0.516 -10.764 -3.868) 11.450 4.471 ( -0.737 -21.066 -4.995) 21.662 4.561 ( -11.281 1.810 -5.588) 12.719 5.094 ( 9.476 -4.161 -7.202) 12.609 6.065 ( -20.693 9.123 -2.396) 22.741 6.345 ( -21.455 14.070 8.611) 27.064 7.135 ( 8.682 11.304 5.984) 15.458 7.342 ( 4.243 11.834 4.120) 13.230 8.088 ( 6.439 3.279 14.701) 16.381 8.362 ( 11.054 -13.263 4.071) 17.739 8.576 ( 5.691 -2.649 -12.347) 13.851 8.858 ( 5.515 4.903 6.365) 9.745 9.377 ( 18.644 -8.452 1.259) 20.509 10.019 ( 10.969 0.661 2.519) 11.274 10.521 ( -5.167 -2.481 -7.146) 9.161 11.120 ( 4.060 7.862 -3.025) 9.351 11.396 ( 0.599 -8.980 2.518) 9.346 11.630 ( 2.990 7.342 2.449) 8.297 11.970 ( 2.891 -4.610 3.665) 6.561 12.402 ( -21.126 1.309 -3.409) 21.439 12.799 ( -16.835 -1.477 -4.273) 17.432 13.201 ( -8.076 -1.173 -8.453) 11.750 13.526 ( 2.654 -2.965 -3.612) 5.374 13.933 ( -2.714 4.382 -0.888) 5.230 14.458 ( -1.666 3.969 8.365) 9.408 14.614 ( -5.533 1.211 -2.636) 6.247 17.565 ( 11.894 -10.088 -1.329) 15.652 18.060 ( -1.333 3.824 5.886) 7.145 19.102 ( 16.631 -1.152 -3.790) 17.097 19.917 ( -7.801 13.232 10.240) 18.461 ======================= Grid point 198 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.760 ( 3.376 -18.968 -12.966) 23.222 4.354 ( 6.927 -16.749 -5.425) 18.919 4.384 ( -11.474 8.700 3.963) 14.935 5.102 ( -3.671 1.043 -6.992) 7.965 5.769 ( -14.745 2.401 3.047) 15.247 6.230 ( -17.714 11.111 9.695) 23.049 7.468 ( 13.027 13.261 -5.149) 19.290 7.545 ( 3.322 11.907 4.942) 13.313 8.369 ( 9.726 -9.967 19.488) 23.952 8.480 ( 14.885 -1.211 1.481) 15.008 8.690 ( 8.233 14.375 -5.541) 17.468 8.941 ( -1.841 1.813 0.109) 2.586 9.583 ( 19.116 -16.511 -5.444) 25.839 10.162 ( 5.264 -2.857 6.973) 9.193 10.422 ( -0.312 2.175 -11.498) 11.706 11.030 ( -25.655 2.936 0.539) 25.828 11.343 ( 4.481 -7.353 4.660) 9.791 11.621 ( -7.627 -2.400 -1.874) 8.213 11.999 ( 5.786 3.644 -0.412) 6.851 12.225 ( -6.377 2.983 2.482) 7.465 12.616 ( -2.963 4.678 0.171) 5.540 12.949 ( -10.737 -2.517 -10.429) 15.178 13.520 ( 3.978 -3.817 -6.342) 8.403 13.885 ( -9.215 4.576 3.165) 10.764 14.477 ( 2.072 -0.405 -3.000) 3.668 14.600 ( -2.902 5.034 6.726) 8.888 17.657 ( 12.312 -11.366 -2.350) 16.921 18.072 ( -5.809 2.310 7.630) 9.864 19.368 ( 19.017 -0.215 -8.570) 20.860 19.980 ( -9.896 15.301 12.192) 21.925 ======================= Grid point 207 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( 0.000 -5.312 4.428) 6.916 4.536 ( -0.000 -20.690 -12.198) 24.018 4.818 ( -0.000 -4.778 -5.342) 7.167 4.856 ( -0.000 1.537 -6.216) 6.403 6.305 ( -0.000 16.854 -4.635) 17.480 6.858 ( -0.000 25.367 -18.179) 31.209 7.214 ( 0.000 10.266 25.418) 27.413 7.544 ( 0.000 -35.781 10.891) 37.402 7.673 ( 0.000 11.055 15.694) 19.197 7.984 ( 0.000 3.188 1.262) 3.429 8.554 ( -0.000 -11.223 -4.974) 12.276 8.824 ( 0.000 2.896 7.872) 8.388 8.882 ( -0.000 -4.133 -8.702) 9.634 9.770 ( 0.000 9.801 11.572) 15.165 10.705 ( -0.000 -8.391 -8.082) 11.650 11.049 ( -0.000 12.576 -3.825) 13.145 11.222 ( 0.000 -1.081 13.332) 13.375 11.595 ( -0.000 -0.383 -4.003) 4.021 11.803 ( 0.000 -3.225 2.269) 3.943 12.976 ( -0.000 -1.151 -9.794) 9.861 13.082 ( -0.000 -5.031 -7.173) 8.762 13.355 ( -0.000 2.848 -0.340) 2.869 13.614 ( -0.000 -1.351 -5.542) 5.705 13.864 ( -0.000 5.090 -7.379) 8.964 14.508 ( 0.000 6.371 13.198) 14.655 14.765 ( -0.000 -2.081 -3.800) 4.332 17.316 ( 0.000 -12.529 -0.684) 12.547 18.058 ( 0.000 6.500 6.274) 9.034 18.787 ( 0.000 -2.880 -0.033) 2.880 20.058 ( 0.000 12.756 9.858) 16.122 ======================= Grid point 208 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.859 ( -3.655 -18.547 -7.655) 20.395 4.202 ( -0.148 -25.600 -10.417) 27.639 4.733 ( -5.445 5.940 -5.156) 9.566 4.936 ( 3.847 9.469 -1.444) 10.322 6.409 ( -7.330 18.757 -4.020) 20.536 6.937 ( -24.349 -12.726 12.421) 30.151 7.017 ( 7.900 12.941 -12.670) 19.759 7.545 ( 0.471 8.074 19.062) 20.707 7.996 ( 10.454 -10.171 9.286) 17.290 8.120 ( 6.092 7.666 7.698) 12.455 8.416 ( 5.207 -3.740 -4.355) 7.751 8.826 ( 2.065 -0.122 0.223) 2.080 9.080 ( 12.290 5.926 3.688) 14.134 9.993 ( 5.662 8.041 10.131) 14.119 10.496 ( -5.909 -9.704 -7.683) 13.715 11.155 ( 1.253 11.951 -2.163) 12.210 11.314 ( 2.068 -7.926 4.811) 9.500 11.592 ( 4.957 2.577 -0.925) 5.663 11.861 ( 6.422 -2.687 2.509) 7.399 12.736 ( -17.946 -0.466 -7.728) 19.545 12.954 ( -5.360 -0.467 -9.091) 10.563 13.324 ( -9.364 4.772 -7.220) 12.750 13.485 ( -3.305 -2.274 -2.939) 4.974 13.935 ( 4.442 5.189 -4.574) 8.220 14.583 ( -6.028 0.438 3.252) 6.863 14.714 ( -1.468 2.405 4.929) 5.678 17.247 ( 8.885 -15.749 -0.282) 18.085 18.160 ( -0.392 2.337 11.048) 11.299 18.848 ( 9.244 1.191 -4.583) 10.387 20.231 ( -4.046 14.876 11.732) 19.373 ======================= Grid point 209 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -3.488 -26.057 -17.877) 31.792 3.978 ( 7.784 -25.852 -4.095) 27.307 4.672 ( -7.767 10.515 -4.202) 13.731 5.108 ( 0.403 15.715 1.065) 15.756 6.266 ( -23.674 9.564 1.446) 25.573 6.655 ( -10.030 -3.178 12.068) 16.010 7.217 ( 12.842 5.509 -13.158) 19.194 7.700 ( -1.486 9.519 8.219) 12.664 8.048 ( 11.013 -15.291 0.553) 18.852 8.352 ( 9.184 2.354 11.318) 14.764 8.661 ( 11.879 8.970 6.827) 16.376 8.895 ( 3.622 6.737 1.059) 7.722 9.335 ( 5.939 4.992 0.774) 7.797 10.172 ( 0.381 2.700 6.610) 7.150 10.297 ( 1.782 -7.888 -9.081) 12.160 11.231 ( -0.544 -8.593 2.963) 9.105 11.283 ( 0.866 9.010 -0.287) 9.056 11.704 ( 0.017 -2.845 -2.400) 3.721 11.930 ( 3.806 -1.999 2.527) 4.986 12.388 ( -14.037 2.060 -4.402) 14.854 12.807 ( -7.873 6.538 -6.858) 12.319 13.060 ( -14.836 -0.440 -5.608) 15.867 13.448 ( -0.354 1.456 -5.841) 6.030 14.017 ( 0.277 5.103 -0.709) 5.159 14.447 ( -3.832 -2.717 -4.424) 6.453 14.774 ( -3.888 5.761 9.394) 11.685 17.292 ( 13.697 -15.596 0.167) 20.757 18.221 ( -2.578 -0.259 12.716) 12.977 19.029 ( 14.138 2.154 -9.465) 17.150 20.358 ( -7.315 14.970 12.042) 20.558 ======================= Grid point 219 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.625 ( -0.000 -26.112 -10.837) 28.272 3.811 ( -0.000 -31.901 -17.393) 36.335 4.840 ( -0.000 13.770 -4.493) 14.484 5.096 ( 0.000 20.014 6.886) 21.166 6.561 ( 0.000 -55.286 1.572) 55.309 6.654 ( -0.000 23.200 -4.921) 23.716 7.307 ( -0.000 25.629 -14.952) 29.671 7.624 ( 0.000 1.658 17.248) 17.327 8.086 ( -0.000 2.247 -0.491) 2.300 8.244 ( 0.000 19.194 18.723) 26.814 8.271 ( 0.000 -4.431 2.800) 5.241 8.867 ( 0.000 7.873 5.445) 9.572 9.083 ( 0.000 6.397 8.790) 10.872 10.064 ( 0.000 3.087 8.430) 8.977 10.425 ( -0.000 -7.698 -6.006) 9.764 11.228 ( 0.000 -10.840 1.772) 10.983 11.258 ( -0.000 11.874 -1.256) 11.941 11.539 ( -0.000 -0.365 -3.728) 3.746 11.800 ( 0.000 0.149 3.391) 3.394 12.858 ( -0.000 0.757 -8.610) 8.643 12.895 ( -0.000 -1.921 -10.300) 10.478 13.414 ( -0.000 7.902 -7.526) 10.912 13.512 ( -0.000 -0.044 -5.734) 5.734 13.908 ( -0.000 6.762 -3.584) 7.653 14.635 ( -0.000 -6.257 -2.354) 6.685 14.807 ( 0.000 7.424 10.954) 13.233 16.988 ( 0.000 -19.505 0.995) 19.531 18.248 ( 0.000 -3.685 16.145) 16.560 18.767 ( -0.000 6.283 -7.664) 9.910 20.489 ( 0.000 14.726 11.844) 18.898 ======================= Grid point 220 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( -8.272 -31.710 -20.433) 38.619 3.485 ( 9.563 -33.844 -10.818) 36.796 4.915 ( -7.513 18.452 -2.691) 20.104 5.342 ( 0.797 17.080 5.847) 18.070 6.133 ( 14.401 -53.219 3.484) 55.243 6.762 ( -9.995 21.684 -6.786) 24.822 7.404 ( -9.417 24.040 -5.741) 26.450 7.783 ( 5.983 4.179 4.264) 8.453 7.964 ( -9.419 1.488 0.972) 9.586 8.333 ( 3.919 2.885 10.055) 11.170 8.618 ( 7.620 9.579 7.810) 14.520 9.031 ( 0.803 15.108 13.288) 20.136 9.296 ( 8.766 5.858 6.236) 12.249 10.096 ( 2.284 -9.031 -2.366) 9.611 10.302 ( -5.783 -0.356 1.936) 6.109 11.108 ( 2.511 -13.342 -1.856) 13.702 11.372 ( 0.307 10.098 0.787) 10.133 11.565 ( 6.426 -3.348 -5.632) 9.177 11.874 ( 3.394 1.597 3.926) 5.430 12.636 ( -14.781 1.499 -8.092) 16.917 12.846 ( -1.340 0.680 -8.692) 8.821 13.364 ( -14.884 7.521 -4.419) 17.252 13.438 ( 0.732 3.910 -6.951) 8.008 14.013 ( 4.357 7.089 -1.622) 8.478 14.486 ( -6.660 -5.363 -2.121) 8.810 14.937 ( -1.502 6.582 7.828) 10.337 16.903 ( 11.340 -19.836 2.215) 22.955 18.295 ( 0.732 -8.562 16.732) 18.810 18.842 ( 5.569 8.477 -10.279) 14.441 20.670 ( -3.788 13.514 11.135) 17.915 ======================= Grid point 231 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -0.000 -34.928 -18.277) 39.421 2.879 ( -0.000 -38.003 -19.112) 42.538 5.029 ( 0.000 -63.542 -6.002) 63.825 5.193 ( -0.000 23.691 -1.409) 23.733 5.921 ( 0.000 15.985 17.860) 23.969 7.033 ( -0.000 23.831 -10.180) 25.914 7.657 ( -0.000 26.139 -15.182) 30.228 7.795 ( 0.000 -0.240 11.244) 11.246 8.137 ( 0.000 6.139 2.474) 6.619 8.394 ( 0.000 3.320 9.022) 9.613 8.712 ( 0.000 11.141 8.250) 13.863 9.246 ( 0.000 1.164 4.014) 4.179 9.294 ( 0.000 13.549 14.179) 19.612 9.993 ( 0.000 -9.768 2.888) 10.186 10.378 ( 0.000 0.230 4.021) 4.027 10.876 ( -0.000 -18.683 -7.514) 20.137 11.411 ( -0.000 -5.285 -9.686) 11.034 11.477 ( 0.000 9.271 1.564) 9.402 11.913 ( 0.000 4.763 5.427) 7.221 12.773 ( -0.000 3.705 -9.405) 10.108 12.793 ( -0.000 2.619 -4.989) 5.634 13.402 ( -0.000 1.498 -6.343) 6.517 13.561 ( -0.000 12.489 -8.636) 15.184 14.046 ( -0.000 8.999 0.487) 9.013 14.484 ( 0.000 -7.085 -0.090) 7.086 15.068 ( 0.000 8.037 6.101) 10.091 16.597 ( 0.000 -22.949 3.643) 23.237 18.255 ( 0.000 -15.480 13.659) 20.645 18.855 ( -0.000 11.729 -7.083) 13.702 20.893 ( 0.000 11.499 9.969) 15.219 ======================= Grid point 268 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 0.000 -0.000 45.746) 45.746 1.800 ( 0.000 -0.000 45.746) 45.746 2.976 ( 0.000 -0.000 71.547) 71.547 5.986 ( -0.000 0.000 -8.041) 8.041 6.815 ( -0.000 0.000 -28.030) 28.030 6.815 ( -0.000 0.000 -28.030) 28.030 7.959 ( -0.000 0.000 -14.139) 14.139 8.633 ( 0.000 0.000 0.592) 0.592 8.633 ( 0.000 -0.000 0.592) 0.592 9.083 ( 0.000 -0.000 3.840) 3.840 9.083 ( 0.000 -0.000 3.840) 3.840 9.208 ( 0.000 -0.000 12.959) 12.959 9.208 ( 0.000 -0.000 12.959) 12.959 9.965 ( -0.000 0.000 -23.134) 23.134 10.398 ( 0.000 -0.000 12.295) 12.295 10.398 ( 0.000 -0.000 12.295) 12.295 11.139 ( -0.000 0.000 -17.300) 17.300 11.882 ( -0.000 0.000 -2.725) 2.725 12.011 ( 0.000 0.000 -0.163) 0.163 12.011 ( -0.000 0.000 -0.163) 0.163 13.029 ( -0.000 0.000 -5.593) 5.593 13.029 ( -0.000 0.000 -5.593) 5.593 14.500 ( 0.000 -0.000 2.787) 2.787 14.500 ( 0.000 -0.000 2.787) 2.787 14.653 ( 0.000 -0.000 28.835) 28.835 15.474 ( -0.000 0.000 -5.271) 5.271 15.474 ( -0.000 0.000 -5.271) 5.271 17.324 ( -0.000 0.000 -10.158) 10.158 19.358 ( 0.000 -0.000 9.498) 9.498 20.600 ( -0.000 0.000 -4.472) 4.472 ======================= Grid point 269 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 5.173 2.987 39.547) 39.996 2.459 ( 16.683 9.632 43.301) 47.392 3.761 ( 30.724 17.738 57.033) 67.167 5.786 ( -13.239 -7.644 -9.046) 17.763 6.339 ( -10.600 -6.120 -26.982) 29.629 6.862 ( 6.076 3.508 -25.282) 26.237 7.855 ( 0.122 0.070 -11.975) 11.976 8.508 ( -5.285 -3.051 -3.037) 6.817 8.628 ( -32.435 -18.726 19.065) 42.026 8.832 ( 6.273 3.622 -2.716) 7.735 8.855 ( -8.893 -5.134 -0.644) 10.289 9.315 ( 8.676 5.009 -7.591) 12.569 9.686 ( 0.551 0.318 -7.447) 7.474 9.823 ( 11.742 6.779 8.881) 16.208 9.901 ( -21.736 -12.549 11.764) 27.719 10.891 ( 17.126 9.887 10.630) 22.451 11.060 ( -4.958 -2.863 -3.055) 6.489 11.714 ( -8.085 -4.668 -4.265) 10.264 12.182 ( 9.719 5.611 1.865) 11.377 12.268 ( 18.250 10.537 -12.260) 24.380 12.937 ( -4.422 -2.553 -5.023) 7.163 12.963 ( -4.307 -2.487 -5.562) 7.461 14.296 ( -13.381 -7.725 6.198) 16.648 14.544 ( -2.068 -1.194 4.434) 5.036 14.694 ( -9.530 -5.502 15.417) 18.941 15.367 ( -7.196 -4.155 -5.247) 9.827 15.694 ( 21.078 12.169 0.309) 24.340 17.382 ( 10.201 5.889 -11.411) 16.400 19.401 ( -1.376 -0.795 10.061) 10.186 20.622 ( 2.912 1.681 -10.171) 10.713 ======================= Grid point 270 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 14.487 8.364 28.604) 33.136 3.055 ( 12.988 7.499 39.814) 42.545 4.918 ( 40.708 23.503 32.513) 57.154 5.349 ( -16.679 -9.630 -8.745) 21.152 5.980 ( -8.800 -5.081 -21.787) 24.041 6.784 ( -0.456 -0.263 -18.707) 18.715 7.804 ( -14.347 -8.283 0.609) 16.577 7.970 ( -14.633 -8.448 5.363) 17.727 8.344 ( -7.654 -4.419 -2.190) 9.105 8.707 ( -3.852 -2.224 -0.324) 4.460 8.898 ( -5.951 -3.436 7.700) 10.320 9.343 ( 5.347 3.087 -21.507) 22.376 9.461 ( -4.538 -2.620 -20.719) 21.372 9.760 ( -0.094 -0.054 11.997) 11.997 10.279 ( 11.486 6.632 21.729) 25.457 10.910 ( -5.702 -3.292 -2.195) 6.941 11.193 ( 4.399 2.540 -1.588) 5.322 11.586 ( -1.149 -0.663 5.660) 5.813 12.456 ( 11.727 6.771 6.155) 14.875 12.532 ( 10.980 6.339 -8.138) 15.066 12.756 ( -10.546 -6.089 -3.903) 12.787 12.761 ( -8.425 -4.864 -2.802) 10.124 14.004 ( -15.385 -8.882 6.042) 18.764 14.472 ( -6.361 -3.672 4.910) 8.835 14.578 ( -4.552 -2.628 4.364) 6.832 15.109 ( -11.632 -6.716 -6.429) 14.891 16.264 ( 25.672 14.822 2.985) 29.794 17.579 ( 12.493 7.213 -12.542) 19.116 19.444 ( 0.004 0.002 9.830) 9.830 20.534 ( -3.812 -2.201 -14.681) 15.326 ======================= Grid point 271 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 18.366 10.603 18.007) 27.821 3.586 ( 13.275 7.665 33.318) 36.675 5.031 ( -7.328 -4.231 -0.460) 8.474 5.619 ( -11.432 -6.600 -18.165) 22.455 5.763 ( 15.455 8.923 4.547) 18.416 6.547 ( -15.082 -8.707 -10.177) 20.171 7.353 ( -7.766 -4.484 13.171) 15.935 8.105 ( 9.598 5.541 3.301) 11.564 8.155 ( -7.306 -4.218 -1.334) 8.541 8.644 ( -2.413 -1.393 0.082) 2.787 8.767 ( -3.099 -1.789 2.211) 4.206 9.257 ( -1.701 -0.982 -19.805) 19.902 9.336 ( 4.911 2.835 -23.140) 23.825 9.882 ( 2.354 1.359 14.278) 14.535 10.551 ( 2.193 1.266 8.698) 9.059 10.792 ( -1.747 -1.009 -8.690) 8.921 11.133 ( -5.427 -3.133 -1.542) 6.453 11.679 ( 1.276 0.737 12.997) 13.080 12.467 ( -9.827 -5.673 -1.637) 11.464 12.515 ( -9.491 -5.480 -2.001) 11.141 12.731 ( 7.622 4.400 0.280) 8.805 12.784 ( 9.491 5.480 11.677) 16.015 13.696 ( -13.948 -8.053 4.591) 16.747 14.333 ( -9.014 -5.204 5.097) 11.590 14.550 ( 0.718 0.414 -0.698) 1.084 14.781 ( -11.627 -6.713 -8.857) 16.084 16.848 ( 23.490 13.562 2.864) 27.275 17.742 ( 7.988 4.612 -11.804) 14.980 19.547 ( 4.447 2.567 7.781) 9.323 20.273 ( -9.672 -5.584 -17.022) 20.358 ======================= Grid point 272 (91/146) ======================= q-point: ( 0.55 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.550 ( 20.599 11.893 9.723) 25.696 4.083 ( 12.981 7.495 25.501) 29.580 4.935 ( -10.659 -6.154 8.789) 15.124 5.332 ( 1.743 1.006 -12.148) 12.313 5.562 ( -27.256 -15.736 0.686) 31.480 6.115 ( -13.782 -7.957 -6.710) 17.271 7.623 ( 19.130 11.045 -4.737) 22.591 8.010 ( -4.679 -2.701 -1.326) 5.563 8.225 ( -1.582 -0.913 4.063) 4.455 8.579 ( -2.897 -1.672 -1.220) 3.561 8.969 ( 14.910 8.608 -1.534) 17.285 9.127 ( 0.193 0.111 -16.595) 16.596 9.311 ( 9.399 5.426 -12.220) 16.344 10.031 ( 1.872 1.081 15.917) 16.063 10.345 ( -20.534 -11.855 -13.669) 27.368 10.705 ( 0.323 0.186 -13.755) 13.760 11.075 ( -1.755 -1.013 15.955) 16.083 11.762 ( -0.128 -0.074 7.872) 7.873 12.290 ( -8.489 -4.901 -2.975) 10.244 12.348 ( -1.672 -0.965 6.514) 6.794 12.897 ( 3.557 2.054 5.826) 7.128 13.010 ( 2.559 1.477 13.176) 13.504 13.471 ( -6.558 -3.786 3.196) 8.219 14.073 ( -15.338 -8.856 -0.326) 17.714 14.563 ( -2.469 -1.425 -4.884) 5.655 14.589 ( 3.360 1.940 -2.093) 4.408 17.363 ( 20.266 11.701 2.415) 23.525 17.773 ( 0.526 0.304 -9.053) 9.073 19.752 ( 10.044 5.799 3.956) 12.254 19.899 ( -12.813 -7.397 -18.113) 23.387 ======================= Grid point 273 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.088 ( 21.958 12.677 2.357) 25.464 4.410 ( 0.847 0.489 12.234) 12.273 4.560 ( -20.904 -12.069 6.039) 24.882 4.926 ( -25.540 -14.745 7.339) 30.390 5.614 ( 19.679 11.362 5.280) 23.329 5.857 ( -4.172 -2.408 -0.200) 4.821 7.917 ( -2.926 -1.689 -2.355) 4.118 7.924 ( 9.247 5.339 -10.699) 15.115 8.234 ( 6.390 3.689 -7.538) 10.548 8.509 ( -1.674 -0.966 -3.699) 4.174 9.009 ( -6.112 -3.529 -10.895) 12.981 9.015 ( 2.211 1.276 -18.414) 18.590 9.586 ( -31.742 -18.326 -15.404) 39.757 9.841 ( 27.723 16.006 4.672) 32.351 10.159 ( 0.687 0.396 15.733) 15.753 10.643 ( 1.954 1.128 -10.649) 10.885 11.189 ( 0.765 0.442 16.216) 16.240 11.779 ( -0.771 -0.445 -0.186) 0.909 12.098 ( -6.212 -3.587 -4.331) 8.379 12.420 ( 1.367 0.789 12.087) 12.189 12.897 ( -6.498 -3.752 6.774) 10.109 13.065 ( -4.028 -2.325 11.993) 12.863 13.493 ( 5.760 3.326 2.754) 7.199 13.720 ( -12.560 -7.252 -3.144) 14.840 14.559 ( 1.874 1.082 0.713) 2.278 14.677 ( 5.417 3.128 -1.570) 6.449 17.654 ( -6.527 -3.768 -6.306) 9.827 17.807 ( 17.547 10.131 2.151) 20.375 19.477 ( -13.697 -7.908 -17.821) 23.828 20.042 ( 13.910 8.031 0.037) 16.062 ======================= Grid point 274 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -25.169 -14.531 5.303) 29.542 4.135 ( -25.500 -14.723 7.489) 30.383 4.652 ( -3.555 -2.052 3.795) 5.590 4.723 ( 24.565 14.183 -0.857) 28.379 6.020 ( 14.175 8.184 9.563) 18.956 6.182 ( 23.662 13.661 13.492) 30.472 7.753 ( -16.670 -9.624 -5.884) 20.128 7.937 ( -0.817 -0.472 -5.452) 5.534 8.362 ( -29.117 -16.811 0.196) 33.622 8.404 ( 12.857 7.423 -16.954) 22.536 8.478 ( -2.266 -1.308 -14.372) 14.609 8.997 ( 7.785 4.494 -19.805) 21.750 9.193 ( 0.452 0.261 -8.371) 8.387 10.168 ( -1.637 -0.945 11.294) 11.451 10.371 ( 10.410 6.010 -13.585) 18.140 10.787 ( 14.855 8.577 8.441) 19.117 11.261 ( -3.934 -2.271 14.559) 15.251 11.689 ( -6.204 -3.582 -4.504) 8.462 11.960 ( -3.074 -1.774 -5.178) 6.277 12.542 ( 2.887 1.667 11.149) 11.637 12.769 ( -7.264 -4.194 7.038) 10.950 13.065 ( -0.314 -0.181 10.693) 10.699 13.500 ( -6.364 -3.674 0.871) 7.400 13.677 ( 7.996 4.616 1.837) 9.413 14.607 ( 0.513 0.296 2.767) 2.830 14.809 ( 6.781 3.915 -1.540) 7.980 17.403 ( -12.219 -7.055 -4.828) 14.912 18.196 ( 15.513 8.956 2.221) 18.050 19.057 ( -13.554 -7.825 -15.967) 22.358 20.366 ( 15.050 8.689 -3.157) 17.662 ======================= Grid point 275 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -28.975 -16.729 11.071) 35.242 3.527 ( -31.929 -18.434 11.884) 38.736 4.778 ( 12.729 7.349 2.166) 14.857 5.243 ( 21.585 12.462 -8.295) 26.269 6.497 ( 20.003 11.548 11.024) 25.593 6.544 ( -31.416 -18.138 4.048) 36.501 7.085 ( 3.809 2.199 6.052) 7.481 7.872 ( -0.939 -0.542 -7.724) 7.800 8.085 ( -0.370 -0.214 -0.902) 0.998 8.421 ( 1.261 0.728 -11.402) 11.495 8.561 ( 10.308 5.951 -14.774) 18.972 9.115 ( 12.510 7.222 -17.980) 23.064 9.216 ( 3.385 1.954 -4.407) 5.891 10.140 ( -5.174 -2.987 5.031) 7.811 10.400 ( 1.800 1.039 -9.244) 9.474 11.161 ( -12.054 -6.959 9.188) 16.677 11.215 ( 15.212 8.783 3.282) 17.870 11.502 ( -6.971 -4.025 1.067) 8.120 11.895 ( 0.616 0.355 -6.098) 6.140 12.683 ( 3.227 1.863 9.143) 9.873 12.700 ( -2.710 -1.564 9.275) 9.789 13.219 ( 7.092 4.095 10.863) 13.604 13.426 ( -1.350 -0.779 3.694) 4.010 13.866 ( 7.889 4.554 0.669) 9.134 14.593 ( -3.308 -1.910 1.892) 4.263 14.949 ( 6.665 3.848 -3.658) 8.522 17.042 ( -16.713 -9.649 -4.252) 19.761 18.538 ( 12.899 7.447 -3.207) 15.236 18.662 ( -12.926 -7.463 -7.122) 16.538 20.669 ( 13.735 7.930 -6.128) 17.003 ======================= Grid point 280 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 0.000 17.751 36.634) 40.708 2.715 ( 0.000 21.131 42.530) 47.490 4.042 ( 0.000 18.998 56.130) 59.258 5.782 ( -0.000 -8.646 -7.532) 11.467 6.061 ( -0.000 -21.904 -27.696) 35.311 6.735 ( -0.000 11.504 -27.528) 29.835 7.785 ( -0.000 1.560 -10.691) 10.804 8.543 ( -0.000 -2.248 -4.447) 4.983 8.732 ( 0.000 1.213 4.163) 4.336 8.845 ( -0.000 -11.067 -1.807) 11.214 8.915 ( 0.000 -24.455 11.586) 27.061 9.216 ( -0.000 -4.042 -9.330) 10.168 9.526 ( 0.000 -17.112 17.295) 24.330 9.589 ( -0.000 -1.235 -14.491) 14.543 10.279 ( 0.000 -6.516 3.869) 7.578 10.683 ( 0.000 13.544 15.500) 20.584 11.396 ( -0.000 23.762 0.249) 23.763 11.684 ( -0.000 -8.440 -5.980) 10.343 12.030 ( -0.000 -0.630 -1.054) 1.228 12.241 ( -0.000 18.992 -8.704) 20.892 12.942 ( -0.000 1.796 -4.572) 4.912 12.983 ( -0.000 3.911 -7.664) 8.604 14.386 ( 0.000 -9.960 2.146) 10.189 14.495 ( 0.000 -9.497 8.918) 13.028 14.843 ( 0.000 -12.277 15.317) 19.629 15.253 ( -0.000 -11.324 -7.749) 13.722 15.704 ( 0.000 21.320 4.140) 21.718 17.298 ( -0.000 10.190 -11.986) 15.732 19.452 ( 0.000 -3.802 10.290) 10.970 20.568 ( -0.000 2.498 -9.586) 9.907 ======================= Grid point 281 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -4.537 23.884 30.687) 39.150 3.257 ( 6.177 14.850 40.423) 43.506 4.799 ( 25.129 22.725 35.242) 48.886 5.442 ( -14.105 -12.333 -11.855) 22.172 5.785 ( 3.199 -14.846 -17.504) 23.173 6.669 ( 1.072 6.705 -25.592) 26.478 7.792 ( 3.123 6.007 -3.947) 7.837 8.320 ( -25.066 -23.082 9.087) 35.265 8.444 ( -13.089 -7.369 1.105) 15.061 8.696 ( -1.890 -9.035 -2.274) 9.506 8.884 ( 5.056 -2.323 5.260) 7.657 8.991 ( 3.005 -21.808 -17.691) 28.242 9.525 ( -1.696 2.956 -8.766) 9.405 9.667 ( 10.889 -6.036 6.198) 13.908 10.254 ( 5.880 -2.015 7.227) 9.532 10.941 ( -2.071 7.579 7.385) 10.783 11.426 ( -13.191 12.115 -0.990) 17.937 11.604 ( 2.108 0.476 3.944) 4.497 12.168 ( 15.101 -6.432 1.597) 16.492 12.451 ( 6.997 17.016 -7.331) 19.805 12.865 ( -8.830 1.765 -5.503) 10.552 12.949 ( -5.471 9.986 -4.384) 12.201 14.179 ( -11.434 -10.827 4.680) 16.428 14.456 ( -0.075 -12.158 6.284) 13.686 14.702 ( -7.668 -7.166 5.777) 11.981 15.076 ( -2.191 -14.759 -7.011) 16.486 16.107 ( 15.533 21.143 6.860) 27.117 17.403 ( 8.170 10.912 -12.820) 18.713 19.474 ( 0.656 -5.250 9.862) 11.191 20.487 ( -2.809 -1.656 -12.661) 13.074 ======================= Grid point 282 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 0.069 23.676 22.879) 32.924 3.724 ( 6.667 9.209 36.076) 37.825 5.072 ( -5.129 -6.072 -8.036) 11.303 5.522 ( 0.923 -9.501 -9.193) 13.252 5.639 ( 15.001 13.310 6.843) 21.190 6.554 ( -2.815 0.055 -20.529) 20.721 7.645 ( -26.094 -17.626 12.704) 33.955 7.999 ( 10.012 6.432 4.299) 12.652 8.231 ( -8.265 -5.526 -0.827) 9.976 8.591 ( 1.140 -9.225 -1.612) 9.434 8.639 ( 2.302 -26.199 -6.133) 27.005 9.000 ( 5.043 -1.793 -6.586) 8.486 9.453 ( -6.915 15.625 -15.616) 23.148 9.831 ( 9.069 -3.256 6.177) 11.446 10.420 ( 12.229 -10.232 4.915) 16.685 10.874 ( -10.875 5.624 -4.765) 13.138 11.328 ( -9.160 9.291 2.225) 13.236 11.737 ( 2.047 1.811 11.403) 11.726 12.317 ( 9.937 -14.436 1.616) 17.600 12.600 ( -6.185 -1.756 -2.176) 6.787 12.712 ( -0.894 13.014 -1.445) 13.125 12.978 ( -4.250 15.902 2.442) 16.640 13.883 ( -13.925 -9.864 5.104) 17.812 14.357 ( -1.310 -10.960 4.274) 11.837 14.585 ( -3.373 -1.126 -0.292) 3.568 14.785 ( -8.170 -15.335 -8.256) 19.237 16.653 ( 19.714 18.089 5.416) 27.298 17.580 ( 9.240 8.859 -12.283) 17.741 19.517 ( 3.816 -4.497 7.963) 9.909 20.267 ( -8.002 -5.640 -15.003) 17.914 ======================= Grid point 283 (98/146) ======================= q-point: ( 0.55 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 5.318 19.964 15.072) 25.574 4.141 ( 8.940 6.041 28.384) 30.365 5.054 ( 2.613 2.750 7.244) 8.177 5.221 ( -6.429 -12.137 -10.977) 17.582 5.806 ( -11.370 -2.829 -2.694) 12.023 6.221 ( -14.922 -8.957 -13.291) 21.899 7.443 ( 6.625 2.428 -2.029) 7.342 8.006 ( -2.547 -16.066 -2.159) 16.409 8.147 ( 0.683 -6.800 -1.516) 7.000 8.504 ( 1.785 -12.331 0.342) 12.464 8.731 ( 22.010 5.776 3.426) 23.012 8.989 ( 0.779 0.448 -7.118) 7.175 9.394 ( -7.573 18.792 -14.609) 24.978 9.993 ( 9.105 -5.815 8.623) 13.823 10.497 ( 3.108 -3.803 -1.696) 5.196 10.647 ( -15.502 3.955 -12.413) 20.250 11.302 ( -8.607 6.835 10.701) 15.340 11.793 ( -1.532 -4.140 7.044) 8.313 12.257 ( 1.124 -9.888 1.143) 10.017 12.437 ( -5.192 -3.291 -0.005) 6.147 12.906 ( 3.486 8.979 7.932) 12.478 13.101 ( -0.562 5.156 7.935) 9.479 13.622 ( -10.796 -3.258 4.339) 12.083 14.203 ( -10.864 -11.483 1.690) 15.898 14.455 ( -0.667 -9.699 -9.400) 13.523 14.576 ( 1.230 0.026 -1.983) 2.334 17.179 ( 18.689 15.542 3.667) 24.582 17.702 ( 4.249 5.611 -9.603) 11.906 19.631 ( 8.835 -1.898 3.948) 9.862 19.929 ( -11.709 -7.325 -15.783) 20.972 ======================= Grid point 284 (99/146) ======================= q-point: ( 0.64 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( 11.358 14.938 7.497) 20.208 4.470 ( 5.640 1.004 16.810) 17.759 4.783 ( -18.373 -15.846 6.052) 25.005 5.253 ( -18.447 -11.362 5.716) 22.407 5.499 ( 9.053 13.165 3.516) 16.360 5.892 ( -6.676 -5.560 -6.290) 10.726 7.659 ( 15.433 6.383 -16.527) 23.496 7.803 ( 4.199 -20.421 -7.770) 22.249 8.089 ( 1.973 -0.847 -4.370) 4.869 8.418 ( 1.854 -10.369 -0.673) 10.555 8.951 ( -1.703 0.820 -5.108) 5.446 9.052 ( 1.130 10.217 -13.391) 16.882 9.588 ( 16.746 16.887 0.409) 23.786 10.001 ( -23.191 -4.155 -5.405) 24.173 10.217 ( -7.137 -0.296 4.774) 8.591 10.563 ( 2.748 1.340 -0.627) 3.121 11.336 ( -3.203 5.870 11.800) 13.563 11.736 ( -0.095 -4.867 -2.345) 5.403 12.198 ( -4.867 -0.735 -0.314) 4.932 12.394 ( 3.839 -6.399 7.347) 10.472 12.996 ( -4.560 -4.990 8.935) 11.204 13.132 ( -0.957 -4.503 10.045) 11.050 13.549 ( -3.696 5.244 4.030) 7.576 13.836 ( -12.465 -8.193 -5.054) 15.750 14.430 ( 7.193 -6.341 -0.514) 9.602 14.629 ( 4.521 2.948 -2.977) 6.164 17.640 ( 15.941 13.116 1.877) 20.729 17.699 ( -2.987 2.737 -5.826) 7.096 19.521 ( -13.110 -7.941 -15.025) 21.464 19.853 ( 13.571 2.299 -0.842) 13.790 ======================= Grid point 285 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.134 ( -8.644 -12.896 0.964) 15.555 4.400 ( -13.076 -9.004 8.844) 18.174 4.572 ( 7.101 5.797 5.081) 10.481 4.828 ( -19.192 -6.434 5.965) 21.102 5.884 ( 12.260 2.331 7.825) 14.730 6.058 ( 21.153 18.308 10.348) 29.828 7.620 ( 4.419 -22.522 -11.400) 25.626 7.792 ( 8.222 -1.138 -13.453) 15.807 8.189 ( 8.413 11.555 -11.747) 18.501 8.367 ( 3.145 -6.974 -0.675) 7.680 8.863 ( -8.385 0.684 -16.367) 18.403 8.916 ( -21.714 4.944 -5.299) 22.892 9.284 ( -21.772 4.628 -10.378) 24.559 10.074 ( 13.631 9.267 -6.792) 17.828 10.272 ( 3.366 -7.899 13.129) 15.688 10.720 ( 8.737 10.183 6.906) 15.090 11.400 ( -3.617 1.100 9.804) 10.508 11.685 ( -0.087 0.184 -6.772) 6.775 12.074 ( -9.468 4.575 -4.657) 11.501 12.479 ( 7.750 -9.860 10.012) 16.048 12.858 ( -5.895 -10.103 7.602) 13.950 13.099 ( -0.899 -8.060 9.696) 12.641 13.496 ( -3.000 -5.441 0.263) 6.219 13.744 ( -0.782 9.656 2.193) 9.932 14.507 ( 7.062 -6.559 3.061) 10.112 14.736 ( 6.133 3.700 -3.520) 7.981 17.548 ( -11.276 0.061 -3.781) 11.894 18.042 ( 14.844 11.479 0.313) 18.767 19.128 ( -13.836 -5.998 -12.282) 19.449 20.134 ( 16.658 4.490 -4.691) 17.879 ======================= Grid point 286 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.658 ( -22.169 -23.750 11.495) 34.462 4.045 ( -27.314 -7.157 6.959) 29.082 4.656 ( 4.217 -1.681 3.107) 5.501 4.947 ( 19.718 10.777 -2.813) 22.646 6.283 ( 21.078 4.791 8.945) 23.393 6.710 ( 20.210 17.930 15.373) 31.084 7.201 ( -21.254 -25.729 -12.150) 35.515 7.803 ( 3.680 -1.811 -8.113) 9.090 8.139 ( -18.668 -7.809 -4.988) 20.842 8.353 ( -4.627 9.155 -12.589) 16.239 8.458 ( 6.829 11.980 -8.316) 16.104 8.874 ( 6.056 2.320 -8.435) 10.640 9.220 ( 0.855 10.799 -9.468) 14.388 10.189 ( -0.031 2.799 -5.866) 6.500 10.305 ( 2.007 -7.271 7.386) 10.557 11.085 ( 13.462 10.272 4.948) 17.641 11.328 ( -7.745 -4.710 3.785) 9.823 11.622 ( -6.286 4.504 -2.735) 8.202 11.933 ( -6.962 3.694 -4.762) 9.208 12.572 ( 7.806 -12.252 8.783) 16.976 12.780 ( 0.335 -4.043 8.526) 9.442 13.151 ( 7.970 -5.417 9.943) 13.847 13.428 ( -0.567 -4.211 2.835) 5.108 13.869 ( 2.061 8.841 2.232) 9.349 14.545 ( 2.977 -8.438 3.388) 9.568 14.850 ( 6.232 3.092 -5.474) 8.853 17.273 ( -17.744 -0.740 -2.797) 17.978 18.358 ( 11.638 6.200 -6.901) 14.883 18.804 ( -12.134 -0.452 -2.519) 12.401 20.427 ( 16.481 4.869 -7.942) 18.931 ======================= Grid point 292 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 0.000 23.154 27.047) 35.604 3.660 ( 0.000 21.327 37.845) 43.441 4.956 ( 0.000 14.190 14.364) 20.191 5.375 ( -0.000 -9.699 -11.285) 14.880 5.521 ( -0.000 -10.183 -1.796) 10.340 6.546 ( -0.000 5.531 -28.330) 28.864 7.828 ( -0.000 9.712 0.619) 9.732 8.410 ( -0.000 -5.822 -1.774) 6.086 8.437 ( 0.000 -36.713 12.938) 38.927 8.588 ( 0.000 -13.038 -1.318) 13.104 8.618 ( -0.000 -23.462 -17.770) 29.432 8.886 ( 0.000 2.007 3.744) 4.248 9.327 ( 0.000 -17.343 12.458) 21.354 9.694 ( -0.000 17.857 -8.572) 19.808 10.134 ( -0.000 -6.771 -8.083) 10.544 11.202 ( 0.000 10.820 16.392) 19.640 11.459 ( -0.000 -6.359 -6.466) 9.069 11.712 ( 0.000 3.226 4.520) 5.553 11.978 ( 0.000 -4.308 4.329) 6.107 12.558 ( -0.000 23.805 -6.293) 24.623 13.012 ( -0.000 8.117 -1.731) 8.299 13.018 ( -0.000 11.801 -9.964) 15.445 14.200 ( 0.000 -9.906 1.309) 9.992 14.362 ( 0.000 -16.095 9.199) 18.538 14.719 ( 0.000 -10.974 6.031) 12.522 14.869 ( -0.000 -15.301 -9.943) 18.248 16.254 ( 0.000 22.678 10.265) 24.893 17.366 ( -0.000 12.511 -13.253) 18.225 19.457 ( 0.000 -8.922 9.633) 13.130 20.408 ( -0.000 -4.031 -12.710) 13.334 ======================= Grid point 293 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.631 ( -3.495 23.715 21.818) 32.414 4.033 ( -4.427 13.301 35.229) 37.916 4.929 ( 2.891 -7.612 -19.253) 20.904 5.408 ( -1.523 -8.863 1.911) 9.194 5.600 ( 11.635 17.025 8.069) 22.144 6.416 ( 1.197 2.028 -27.168) 27.270 7.897 ( -13.743 -20.602 3.773) 25.051 8.042 ( -4.942 1.563 13.205) 14.186 8.177 ( -1.072 -28.669 -9.935) 30.360 8.376 ( -3.985 -5.748 -1.075) 7.077 8.443 ( 1.541 -11.831 -2.171) 12.127 8.922 ( 1.313 -1.471 5.030) 5.402 9.421 ( 12.610 -7.932 3.441) 15.290 9.808 ( -2.069 18.179 -8.474) 20.164 10.095 ( 11.598 -10.637 -4.895) 16.481 11.131 ( -13.600 4.829 -3.347) 14.815 11.474 ( 0.752 -4.957 8.523) 9.888 11.788 ( 4.420 2.971 5.295) 7.510 12.042 ( 7.669 -8.000 5.012) 12.163 12.706 ( -5.743 8.716 -2.730) 10.790 12.940 ( -8.096 17.478 -4.543) 19.790 13.162 ( 0.470 12.507 -1.796) 12.644 14.021 ( -9.956 -10.333 4.258) 14.968 14.260 ( 1.261 -14.290 4.195) 14.946 14.601 ( -3.280 -5.500 -3.622) 7.357 14.665 ( -2.189 -15.764 -4.626) 16.574 16.633 ( 10.310 20.821 9.654) 25.160 17.464 ( 6.343 11.801 -12.531) 18.344 19.439 ( 2.647 -10.092 8.418) 13.406 20.229 ( -4.907 -6.931 -13.340) 15.814 ======================= Grid point 294 (104/146) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.911 ( -5.225 23.841 15.875) 29.116 4.255 ( 0.579 1.110 25.212) 25.243 4.935 ( 10.437 4.209 -6.877) 13.188 5.252 ( -7.959 -10.230 7.646) 15.049 5.875 ( 1.036 7.861 -7.326) 10.795 6.237 ( -6.393 -4.002 -20.722) 22.052 7.425 ( -10.302 -13.479 1.168) 17.005 7.713 ( -1.593 -31.665 -9.732) 33.165 8.188 ( -5.333 -1.124 3.190) 6.315 8.308 ( 5.637 -11.963 1.482) 13.307 8.540 ( 13.698 10.415 8.134) 19.034 8.945 ( 0.983 -1.020 -0.401) 1.472 9.542 ( 5.099 1.556 -4.541) 7.003 9.866 ( -1.252 9.750 -4.751) 10.918 10.256 ( 16.574 -6.921 3.968) 18.394 10.936 ( -12.797 9.668 -9.798) 18.794 11.489 ( -0.089 -4.147 10.611) 11.393 11.866 ( -3.503 -0.689 4.264) 5.562 12.109 ( 5.805 -8.539 4.346) 11.203 12.502 ( -10.941 -1.888 -4.518) 11.987 13.062 ( -2.296 14.945 4.645) 15.818 13.220 ( -3.916 2.842 4.127) 6.359 13.786 ( -8.859 -5.838 4.092) 11.371 14.207 ( 2.940 -7.757 2.458) 8.652 14.334 ( -9.419 -15.546 -10.558) 21.021 14.534 ( -0.784 -1.277 -3.311) 3.634 17.097 ( 14.152 18.226 7.238) 24.184 17.620 ( 6.711 9.981 -9.864) 15.555 19.473 ( 7.090 -8.312 5.445) 12.207 19.943 ( -9.414 -7.957 -13.062) 17.959 ======================= Grid point 295 (105/146) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.125 ( -5.050 19.144 10.363) 22.347 4.424 ( 7.520 -7.022 12.931) 16.525 4.969 ( -11.792 -9.017 8.755) 17.234 5.294 ( 10.849 6.874 7.790) 15.021 5.680 ( -18.141 -4.184 -1.699) 18.695 5.895 ( -7.420 -4.697 -13.270) 15.913 7.353 ( 9.368 -7.630 -13.573) 18.172 7.395 ( 6.275 -17.421 -12.129) 22.135 8.116 ( -2.850 -0.316 3.866) 4.814 8.280 ( 2.500 -7.006 -0.048) 7.439 8.937 ( 2.813 -1.094 -3.045) 4.287 8.945 ( 10.582 7.193 -1.958) 12.945 9.629 ( 3.615 11.652 0.413) 12.207 9.926 ( 5.152 -0.532 -1.819) 5.489 10.520 ( 10.221 2.547 8.302) 13.412 10.692 ( -24.291 12.980 -9.720) 29.207 11.510 ( -2.050 -1.935 10.278) 10.657 11.708 ( -6.896 -5.379 -2.429) 9.077 12.143 ( 3.536 -6.848 5.647) 9.555 12.360 ( -1.452 -3.479 -1.766) 4.163 13.056 ( -5.710 -10.996 9.058) 15.348 13.211 ( -4.192 2.442 4.687) 6.746 13.690 ( -4.137 1.089 3.018) 5.236 13.926 ( -12.595 -9.365 -6.627) 17.036 14.253 ( 6.505 -3.719 1.520) 7.646 14.530 ( 4.121 0.562 -6.035) 7.330 17.545 ( 14.003 15.370 4.396) 21.252 17.729 ( 1.202 7.327 -5.822) 9.435 19.556 ( -1.772 -5.772 -4.731) 7.671 19.645 ( 1.999 -4.863 -5.665) 7.729 ======================= Grid point 296 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.172 ( -7.406 -3.329 2.863) 8.610 4.508 ( 4.944 -4.294 3.707) 7.525 4.672 ( -19.900 -8.624 12.327) 24.947 5.140 ( -17.408 -6.293 4.124) 18.964 5.772 ( 5.595 -1.062 3.224) 6.544 5.902 ( 20.607 12.899 4.056) 24.647 7.211 ( 7.294 -16.692 -10.397) 20.974 7.496 ( 13.086 2.593 -19.673) 23.770 8.167 ( 3.561 6.675 1.911) 7.803 8.270 ( 1.509 -2.087 0.555) 2.635 8.870 ( -4.126 -3.360 -5.621) 7.740 9.037 ( 1.307 5.928 -14.250) 15.489 9.805 ( -14.654 13.293 -10.534) 22.414 10.019 ( 7.502 -0.447 12.079) 14.226 10.252 ( -18.437 3.420 0.617) 18.762 10.776 ( 5.121 9.721 9.058) 14.240 11.520 ( -3.146 -2.912 7.183) 8.365 11.622 ( 3.479 2.243 -6.571) 7.766 12.142 ( 1.299 -8.975 2.637) 9.444 12.320 ( 2.179 -4.254 -0.293) 4.789 12.885 ( -6.508 -13.561 7.610) 16.858 13.087 ( -4.424 -10.754 2.564) 11.908 13.561 ( -8.264 -2.356 1.459) 8.717 13.828 ( 1.308 4.604 0.685) 4.835 14.358 ( 6.447 -3.086 5.059) 8.757 14.601 ( 7.574 1.105 -6.785) 10.228 17.714 ( -7.001 4.859 -2.435) 8.863 17.924 ( 12.693 11.127 0.641) 16.892 19.263 ( -13.570 -1.789 -6.425) 15.120 19.835 ( 16.933 -0.197 -4.620) 17.553 ======================= Grid point 297 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.860 ( -17.742 -17.324 9.120) 26.421 4.359 ( -15.299 -5.598 6.611) 17.582 4.572 ( 5.286 -5.414 -5.886) 9.587 4.925 ( -7.135 5.333 9.940) 13.347 5.993 ( 18.063 -4.800 5.122) 19.379 6.444 ( 27.150 3.325 0.139) 27.353 7.138 ( -0.213 -1.851 -2.787) 3.352 7.597 ( 9.813 1.450 -14.694) 17.729 8.279 ( -2.835 5.721 -1.857) 6.649 8.394 ( 9.627 11.262 0.304) 14.819 8.614 ( -16.096 -1.094 -18.598) 24.621 8.965 ( -9.653 3.324 -3.920) 10.936 9.372 ( -21.491 9.446 -1.035) 23.498 10.140 ( 1.460 8.191 -8.572) 11.946 10.295 ( 4.175 -6.790 16.042) 17.913 11.037 ( 8.283 10.180 5.380) 14.184 11.412 ( -6.809 -4.290 0.571) 8.068 11.703 ( 1.857 4.754 -3.644) 6.271 12.042 ( -3.800 -5.226 -2.592) 6.962 12.345 ( 6.359 -8.180 1.533) 10.474 12.713 ( 1.327 -11.206 4.591) 12.183 13.026 ( 3.814 -10.219 9.053) 14.175 13.453 ( -4.258 -1.581 3.680) 5.846 13.916 ( 2.876 4.083 0.723) 5.046 14.445 ( 3.307 -4.826 5.834) 8.262 14.701 ( 7.966 0.628 -7.725) 11.114 17.559 ( -14.524 3.629 -0.749) 14.989 18.183 ( 9.798 3.924 -6.026) 12.154 19.039 ( -12.193 6.587 1.561) 13.946 20.107 ( 18.289 1.681 -8.654) 20.303 ======================= Grid point 304 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.946 ( 0.000 10.007 18.216) 20.784 4.492 ( 0.000 16.355 31.911) 35.858 4.698 ( -0.000 -0.192 -19.716) 19.717 5.375 ( 0.000 -8.096 6.977) 10.688 5.713 ( -0.000 19.788 0.362) 19.791 6.235 ( -0.000 1.309 -28.888) 28.918 7.689 ( -0.000 -38.419 -4.725) 38.709 8.030 ( 0.000 0.896 4.173) 4.268 8.062 ( 0.000 -22.656 -0.035) 22.656 8.324 ( 0.000 -7.818 -0.897) 7.870 8.422 ( 0.000 2.248 9.504) 9.766 9.006 ( 0.000 3.014 6.571) 7.229 9.188 ( 0.000 -13.912 14.584) 20.155 9.804 ( -0.000 -9.662 -12.374) 15.699 9.999 ( -0.000 22.825 -10.409) 25.087 11.260 ( -0.000 -4.947 -7.396) 8.898 11.422 ( 0.000 -6.044 10.746) 12.329 11.713 ( 0.000 -3.712 1.162) 3.890 11.991 ( 0.000 -4.522 9.200) 10.252 12.887 ( -0.000 12.645 -2.890) 12.971 13.160 ( -0.000 7.111 -0.323) 7.118 13.236 ( -0.000 20.543 -6.983) 21.697 14.075 ( -0.000 -3.019 -0.485) 3.058 14.085 ( 0.000 -22.113 6.787) 23.131 14.427 ( -0.000 -15.377 -9.441) 18.044 14.635 ( 0.000 -1.705 1.263) 2.122 16.824 ( 0.000 20.321 11.399) 23.300 17.451 ( -0.000 12.859 -11.813) 17.462 19.351 ( 0.000 -13.205 8.373) 15.636 20.115 ( -0.000 -8.233 -11.934) 14.498 ======================= Grid point 305 (109/146) ======================= q-point: ( 0.55 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.095 ( 4.699 -1.502 7.685) 9.132 4.586 ( -10.972 14.796 7.260) 19.799 4.850 ( 5.234 9.044 12.046) 15.946 5.317 ( -3.497 -9.159 9.725) 13.809 5.884 ( 0.808 13.321 -13.546) 19.016 6.110 ( 2.940 3.412 -23.267) 23.699 7.301 ( -0.959 -30.295 -3.491) 30.511 7.609 ( -19.582 -19.753 1.617) 27.861 8.134 ( 4.854 -8.522 2.309) 10.076 8.272 ( -0.064 -1.168 6.198) 6.308 8.524 ( 3.728 5.616 4.448) 8.076 8.989 ( -5.415 -0.823 10.487) 11.832 9.290 ( 10.816 -8.160 0.526) 13.560 9.855 ( 21.009 -7.816 0.658) 22.426 10.114 ( -5.633 22.696 -8.380) 24.841 11.095 ( -6.365 1.107 -9.212) 11.252 11.423 ( 2.816 -12.327 9.690) 15.930 11.775 ( 8.277 -4.537 -0.426) 9.449 12.032 ( 3.299 -4.686 8.846) 10.540 12.762 ( -18.750 5.348 -5.644) 20.298 13.268 ( 1.554 9.392 2.156) 9.761 13.350 ( -5.666 10.981 -2.267) 12.563 13.815 ( -5.968 -19.586 5.605) 21.228 14.064 ( 2.838 -3.829 -7.998) 9.311 14.261 ( -1.084 -9.980 -1.776) 10.195 14.587 ( -5.516 2.331 -1.867) 6.272 17.148 ( 7.295 17.420 9.770) 21.263 17.561 ( 5.401 12.710 -9.350) 16.678 19.305 ( 4.472 -12.993 6.991) 15.417 19.920 ( -5.266 -7.458 -9.737) 13.348 ======================= Grid point 306 (110/146) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.233 ( 10.449 -5.784 4.938) 12.923 4.552 ( -14.448 11.731 6.257) 19.634 5.098 ( 1.962 2.694 12.220) 12.666 5.220 ( 1.630 -7.849 5.868) 9.934 5.837 ( -4.104 5.390 -12.879) 14.552 5.952 ( -12.949 -0.571 -13.885) 18.995 7.051 ( 1.179 -17.096 -1.289) 17.185 7.217 ( -4.749 -7.520 -4.397) 9.921 8.101 ( 2.103 -8.167 4.048) 9.354 8.304 ( -4.044 5.853 2.581) 7.568 8.744 ( 12.951 0.509 1.330) 13.029 8.942 ( -1.987 -1.774 0.446) 2.701 9.451 ( 14.930 -4.861 6.354) 16.938 10.076 ( -5.234 13.988 -4.471) 15.590 10.309 ( 19.393 2.941 5.225) 20.299 10.979 ( -5.377 7.487 -10.775) 14.180 11.433 ( 5.129 -10.821 8.393) 14.623 11.786 ( -2.665 -6.070 -2.273) 7.008 12.112 ( 3.223 -3.005 8.162) 9.276 12.418 ( -16.289 -0.584 -5.075) 17.071 13.167 ( -14.575 -8.856 5.310) 17.863 13.327 ( -3.972 1.437 -1.067) 4.357 13.686 ( 2.843 -7.358 2.386) 8.241 13.948 ( -3.890 -5.980 -10.181) 12.432 14.213 ( -0.217 1.575 6.231) 6.430 14.503 ( -4.099 4.337 -6.042) 8.492 17.510 ( 10.784 12.743 6.062) 17.760 17.730 ( 4.860 11.243 -5.374) 13.376 19.349 ( 9.934 -9.590 3.430) 14.228 19.684 ( -9.382 -3.488 -5.997) 11.668 ======================= Grid point 307 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.300 ( -1.960 -11.188 7.509) 13.616 4.421 ( -6.170 0.023 -4.371) 7.561 5.009 ( -11.686 -6.329 15.171) 20.169 5.236 ( -4.791 -11.480 -7.018) 14.283 5.726 ( 3.902 4.583 0.986) 6.100 5.773 ( -2.832 4.720 -4.403) 7.049 7.010 ( 3.462 -1.038 4.737) 5.958 7.208 ( 9.364 3.872 -14.805) 17.941 8.150 ( 5.215 -2.254 9.821) 11.346 8.306 ( -2.146 8.956 -5.448) 10.701 8.861 ( 0.144 -2.125 -0.600) 2.213 8.917 ( 4.139 -3.089 -6.675) 8.439 9.792 ( 19.117 -1.803 15.124) 24.442 10.052 ( -8.547 17.377 -11.009) 22.276 10.682 ( 16.599 -3.806 7.297) 18.527 10.825 ( -20.397 10.219 -7.001) 23.864 11.480 ( 3.979 -6.081 5.886) 9.352 11.579 ( -5.814 -3.100 -4.248) 7.839 12.135 ( -4.301 -2.234 5.209) 7.115 12.216 ( -0.408 -7.973 -3.086) 8.559 12.909 ( -4.999 -14.443 10.145) 18.344 13.109 ( -11.943 -7.017 -9.637) 16.874 13.707 ( -2.856 -0.299 4.254) 5.132 13.791 ( -0.718 -2.562 -3.645) 4.513 14.316 ( 2.987 3.133 7.504) 8.663 14.478 ( 2.087 3.699 -8.186) 9.222 17.817 ( 10.047 6.148 1.408) 11.863 17.842 ( -0.596 8.514 -1.366) 8.644 19.465 ( -6.896 2.469 0.795) 7.368 19.513 ( 10.473 -3.430 -3.434) 11.543 ======================= Grid point 308 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.066 ( -15.616 -8.607 7.393) 19.303 4.311 ( 5.279 -12.747 -5.104) 14.711 4.725 ( -22.787 -0.686 4.866) 23.310 5.077 ( 2.879 -10.304 3.943) 11.403 5.752 ( 0.348 -0.490 1.259) 1.395 6.004 ( 20.012 -2.216 -5.020) 20.751 7.184 ( 3.981 12.527 9.156) 16.019 7.354 ( 11.502 7.678 -15.219) 20.564 8.353 ( 2.826 8.780 0.537) 9.239 8.370 ( 7.076 11.287 0.673) 13.338 8.734 ( -11.154 -1.666 -3.067) 11.688 8.915 ( 5.324 -3.715 -7.069) 9.598 9.941 ( -18.649 14.498 -11.349) 26.206 10.184 ( 14.943 -1.436 15.638) 21.677 10.373 ( -27.878 6.055 0.966) 28.544 10.922 ( 15.071 -12.410 3.969) 19.922 11.484 ( -3.993 0.211 0.371) 4.015 11.590 ( 6.974 -0.311 -3.285) 7.716 12.007 ( -5.369 -3.186 0.715) 6.284 12.176 ( 6.885 -8.855 -1.534) 11.321 12.734 ( -12.275 -3.040 -4.995) 13.596 12.902 ( 5.341 -12.053 8.663) 15.775 13.604 ( -9.698 1.783 4.663) 10.908 13.822 ( 7.058 -4.484 -2.798) 8.818 14.433 ( 1.209 1.875 7.428) 7.756 14.530 ( 6.337 1.792 -8.246) 10.553 17.813 ( -9.475 5.606 1.477) 11.108 18.014 ( 8.903 -0.194 -3.830) 9.694 19.363 ( -11.921 12.061 5.452) 17.813 19.737 ( 18.490 -1.411 -7.925) 20.166 ======================= Grid point 316 (113/146) ======================= q-point: ( 0.55 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.018 ( 0.000 -4.380 -0.219) 4.385 4.802 ( -0.000 12.208 0.624) 12.224 5.028 ( 0.000 1.692 16.216) 16.304 5.297 ( 0.000 -13.111 8.577) 15.667 5.953 ( -0.000 5.387 -20.112) 20.821 5.970 ( -0.000 20.546 -19.077) 28.037 7.055 ( 0.000 -18.323 3.170) 18.595 7.704 ( 0.000 -15.887 6.156) 17.038 8.019 ( 0.000 -5.874 5.500) 8.047 8.243 ( 0.000 -2.280 5.081) 5.569 8.537 ( 0.000 -2.939 2.128) 3.629 9.140 ( 0.000 0.326 2.013) 2.039 9.209 ( 0.000 -9.768 21.141) 23.289 9.487 ( -0.000 -3.197 -7.550) 8.199 10.342 ( -0.000 22.419 -8.143) 23.852 11.060 ( -0.000 -4.835 -9.233) 10.422 11.336 ( 0.000 -11.746 9.804) 15.300 11.656 ( -0.000 -1.985 -1.240) 2.340 11.990 ( 0.000 -6.820 7.399) 10.062 13.010 ( -0.000 6.681 -7.315) 9.906 13.255 ( -0.000 2.102 -0.483) 2.156 13.504 ( -0.000 10.720 -2.624) 11.036 13.709 ( 0.000 -21.197 3.884) 21.550 13.915 ( -0.000 -6.341 -13.304) 14.738 14.233 ( 0.000 1.118 6.527) 6.622 14.668 ( -0.000 4.771 -2.608) 5.437 17.298 ( 0.000 12.643 8.875) 15.447 17.590 ( -0.000 14.177 -7.288) 15.941 19.173 ( 0.000 -14.605 7.655) 16.489 19.855 ( -0.000 -4.246 -5.439) 6.900 ======================= Grid point 317 (114/146) ======================= q-point: ( 0.64 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.056 ( 6.561 -1.478 1.923) 6.995 4.832 ( -7.409 1.712 -1.973) 7.856 5.045 ( 3.712 -9.094 -1.746) 9.976 5.187 ( -2.297 -14.382 10.281) 17.827 5.894 ( -2.616 11.810 -12.054) 17.077 6.050 ( -2.530 17.373 -20.074) 26.668 6.995 ( -1.297 -2.317 12.304) 12.587 7.369 ( -20.554 -10.079 8.500) 24.419 8.017 ( 2.205 -4.138 1.522) 4.930 8.464 ( 6.178 6.273 12.454) 15.252 8.490 ( 6.924 -7.625 -0.961) 10.344 8.956 ( -7.599 -11.908 -1.443) 14.200 9.290 ( 8.445 0.829 10.923) 13.832 9.782 ( 25.151 -5.881 4.068) 26.148 10.436 ( -7.226 18.988 -7.739) 21.740 10.954 ( 1.003 -1.984 -10.690) 10.918 11.341 ( 3.318 -5.321 10.482) 12.215 11.671 ( 4.109 -4.285 -2.375) 6.394 12.019 ( 5.998 -6.650 6.873) 11.289 12.767 ( -21.608 3.108 -7.871) 23.206 13.310 ( 2.196 -4.691 -4.696) 6.991 13.389 ( -15.991 -9.283 -0.650) 18.502 13.575 ( 2.495 -3.515 2.865) 5.176 13.838 ( 3.926 -0.803 -10.337) 11.087 14.311 ( -1.152 5.203 7.753) 9.408 14.633 ( -6.720 5.322 -4.467) 9.666 17.493 ( 6.290 5.656 5.356) 10.012 17.739 ( 4.390 14.146 -3.826) 15.298 19.129 ( 5.735 -12.904 6.119) 15.390 19.780 ( -4.977 2.019 -0.182) 5.374 ======================= Grid point 318 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.165 ( 5.345 -6.035 3.324) 8.720 4.588 ( -13.547 -5.297 -4.528) 15.235 4.879 ( 1.968 -22.918 -6.872) 24.007 5.172 ( 5.195 -7.079 -0.199) 8.783 5.873 ( -9.626 6.764 -6.677) 13.528 5.984 ( -11.037 20.897 -4.081) 23.983 7.062 ( -1.592 2.066 9.240) 9.602 7.169 ( -3.398 7.840 7.850) 11.603 8.093 ( 6.653 1.049 6.569) 9.408 8.390 ( -3.940 3.229 -6.831) 8.521 8.780 ( 3.325 -12.509 2.714) 13.224 8.813 ( 6.850 3.462 7.763) 10.917 9.576 ( 16.309 -1.894 12.874) 20.864 10.123 ( 20.603 -9.038 -0.656) 22.508 10.377 ( -7.312 8.035 -9.733) 14.586 10.957 ( 4.247 5.125 -9.069) 11.249 11.466 ( 3.387 3.910 8.827) 10.231 11.620 ( -2.221 -6.680 -3.165) 7.718 12.111 ( 3.286 -5.861 5.328) 8.575 12.359 ( -18.967 0.713 -3.985) 19.394 12.961 ( -14.410 -14.609 -0.180) 20.521 13.186 ( -8.825 -3.763 -7.689) 12.295 13.596 ( 4.492 -5.513 -1.384) 7.245 13.852 ( -0.458 3.082 -2.324) 3.887 14.398 ( -0.741 6.261 6.671) 9.179 14.526 ( -6.765 5.013 -4.510) 9.551 17.678 ( 9.726 -0.999 1.504) 9.893 17.923 ( 2.276 11.504 0.214) 11.729 19.195 ( 11.703 -8.716 1.293) 14.649 19.735 ( -8.593 9.554 4.885) 13.747 ======================= Grid point 328 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.037 ( 0.000 3.769 4.631) 5.971 4.835 ( -0.000 -17.370 -8.426) 19.305 4.850 ( -0.000 -4.561 -6.577) 8.004 5.076 ( 0.000 -18.974 2.124) 19.093 5.971 ( -0.000 12.360 -7.680) 14.552 6.164 ( -0.000 27.918 -21.682) 35.349 7.165 ( 0.000 9.263 21.972) 23.845 7.670 ( 0.000 -0.832 15.102) 15.125 7.961 ( -0.000 -3.194 -3.335) 4.618 8.181 ( 0.000 -15.507 13.457) 20.532 8.615 ( 0.000 4.414 8.870) 9.908 8.945 ( -0.000 -7.888 -9.496) 12.345 9.094 ( 0.000 -23.110 8.879) 24.757 9.640 ( 0.000 10.890 9.587) 14.508 10.630 ( -0.000 15.038 -8.694) 17.371 10.840 ( -0.000 -1.888 -10.917) 11.079 11.347 ( 0.000 -1.973 13.868) 14.008 11.592 ( -0.000 -2.227 -3.026) 3.757 11.925 ( 0.000 -6.804 4.590) 8.207 12.942 ( -0.000 -0.727 -11.741) 11.764 13.173 ( -0.000 -6.911 -5.176) 8.635 13.418 ( 0.000 -10.090 -0.088) 10.090 13.585 ( -0.000 1.425 -2.499) 2.877 13.722 ( -0.000 3.093 -9.261) 9.764 14.444 ( 0.000 7.291 9.718) 12.149 14.712 ( -0.000 3.816 -4.999) 6.290 17.479 ( 0.000 -2.722 3.327) 4.299 17.832 ( -0.000 15.714 -0.958) 15.744 18.993 ( 0.000 -13.215 7.403) 15.148 19.890 ( 0.000 8.498 4.787) 9.754 ======================= Grid point 329 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.101 ( -0.399 -4.267 4.234) 6.025 4.584 ( -0.936 -20.037 -9.684) 22.274 4.693 ( -6.449 -3.278 -6.864) 9.972 4.930 ( 5.884 -14.668 -4.848) 16.531 6.036 ( -3.480 14.381 -7.316) 16.506 6.311 ( -2.074 30.006 -15.704) 33.930 7.322 ( -16.503 -1.628 19.349) 25.484 7.473 ( -11.129 8.583 17.136) 22.162 8.033 ( 7.361 3.898 4.047) 9.260 8.355 ( 9.766 -7.085 6.345) 13.632 8.588 ( 1.121 -15.728 4.554) 16.413 8.832 ( 2.213 2.965 6.629) 7.591 9.168 ( 19.959 -17.692 1.377) 26.707 9.884 ( 6.934 9.379 9.670) 15.151 10.543 ( -8.695 0.509 -12.198) 14.989 10.871 ( 4.318 10.845 -7.763) 14.018 11.485 ( 3.714 -1.754 11.942) 12.628 11.544 ( 1.730 -0.678 -4.488) 4.858 11.971 ( 8.152 -5.836 5.421) 11.398 12.678 ( -18.017 0.386 -9.850) 20.538 13.009 ( -6.954 -10.389 -7.524) 14.591 13.258 ( -7.916 -2.733 -5.964) 10.281 13.519 ( -2.128 -2.980 -2.182) 4.262 13.806 ( 6.611 4.800 -4.602) 9.377 14.538 ( -4.415 6.028 4.289) 8.615 14.669 ( -4.221 3.906 -0.659) 5.789 17.495 ( 6.754 -8.520 1.731) 11.009 18.016 ( 2.281 14.630 2.399) 15.000 18.965 ( 5.995 -11.104 5.060) 13.596 20.005 ( -4.348 13.782 7.888) 16.464 ======================= Grid point 340 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.044 ( 0.000 -17.839 -0.413) 17.844 4.312 ( -0.000 -25.998 -10.684) 28.108 4.727 ( -0.000 -7.318 -4.148) 8.412 4.746 ( -0.000 14.349 -3.923) 14.876 6.187 ( -0.000 19.051 -7.499) 20.474 6.493 ( -0.000 29.640 -18.286) 34.827 7.670 ( 0.000 -29.323 3.482) 29.529 7.685 ( 0.000 6.131 20.903) 21.784 8.032 ( 0.000 14.221 20.321) 24.802 8.152 ( 0.000 -9.106 14.104) 16.789 8.447 ( -0.000 -17.547 -4.425) 18.096 8.787 ( 0.000 1.554 1.122) 1.917 9.015 ( 0.000 5.086 10.142) 11.345 10.016 ( 0.000 9.441 14.044) 16.923 10.496 ( -0.000 -5.394 -13.093) 14.161 10.944 ( -0.000 16.546 -7.005) 17.967 11.454 ( 0.000 -8.584 -0.767) 8.618 11.523 ( 0.000 1.325 6.153) 6.294 11.868 ( 0.000 -4.156 4.239) 5.936 12.768 ( -0.000 0.536 -11.627) 11.640 12.926 ( -0.000 -7.329 -8.624) 11.318 13.267 ( -0.000 0.002 -8.838) 8.838 13.528 ( -0.000 -3.203 -2.552) 4.095 13.743 ( -0.000 7.086 -4.958) 8.648 14.681 ( -0.000 -0.474 -4.521) 4.546 14.718 ( 0.000 8.042 8.045) 11.375 17.332 ( 0.000 -13.873 2.365) 14.073 18.172 ( 0.000 15.784 4.539) 16.423 18.838 ( 0.000 -11.924 6.374) 13.520 20.245 ( 0.000 16.089 8.772) 18.325 ======================= Grid point 401 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 0.000 -0.000 44.049) 44.049 2.666 ( 0.000 -0.000 44.049) 44.049 4.237 ( 0.000 -0.000 57.718) 57.718 5.820 ( -0.000 0.000 -8.615) 8.615 6.260 ( -0.000 0.000 -29.831) 29.831 6.260 ( -0.000 0.000 -29.831) 29.831 7.703 ( -0.000 0.000 -10.439) 10.439 8.592 ( -0.000 0.000 -2.147) 2.147 8.592 ( -0.000 -0.000 -2.147) 2.147 9.039 ( -0.000 0.000 -4.774) 4.774 9.039 ( -0.000 0.000 -4.774) 4.774 9.500 ( -0.000 0.000 -24.681) 24.681 9.621 ( 0.000 -0.000 23.674) 23.674 9.621 ( 0.000 -0.000 23.674) 23.674 10.619 ( 0.000 -0.000 9.688) 9.688 10.619 ( 0.000 -0.000 9.688) 9.688 10.856 ( -0.000 0.000 -11.327) 11.327 11.739 ( -0.000 0.000 -12.159) 12.159 12.019 ( 0.000 -0.000 1.383) 1.383 12.019 ( 0.000 -0.000 1.383) 1.383 12.894 ( -0.000 0.000 -8.399) 8.399 12.894 ( -0.000 0.000 -8.399) 8.399 14.574 ( 0.000 -0.000 4.971) 4.971 14.574 ( 0.000 -0.000 4.971) 4.971 15.217 ( 0.000 -0.000 28.881) 28.881 15.351 ( -0.000 0.000 -7.327) 7.327 15.351 ( -0.000 0.000 -7.327) 7.327 17.111 ( -0.000 0.000 -11.805) 11.805 19.556 ( 0.000 -0.000 10.808) 10.808 20.493 ( -0.000 0.000 -6.515) 6.515 ======================= Grid point 402 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -1.863 -1.076 39.440) 39.499 3.281 ( 15.296 8.831 42.021) 45.582 4.752 ( 15.874 9.165 43.081) 46.818 5.571 ( -16.017 -9.247 -15.402) 24.068 5.853 ( -4.405 -2.543 -20.878) 21.489 6.345 ( 9.985 5.765 -28.615) 30.851 7.685 ( 3.645 2.105 -3.348) 5.379 8.459 ( -5.258 -3.035 -1.188) 6.186 8.758 ( 4.485 2.589 -3.136) 6.054 8.815 ( -7.317 -4.225 -4.014) 9.354 8.907 ( -25.540 -14.746 6.694) 30.241 9.285 ( -3.181 -1.837 6.957) 7.867 9.293 ( -3.852 -2.224 -22.208) 22.649 10.080 ( -21.717 -12.539 5.434) 25.659 10.236 ( 17.304 9.990 22.451) 30.054 10.987 ( 1.643 0.949 -3.432) 3.921 11.026 ( 9.512 5.492 1.450) 11.079 11.627 ( 0.572 0.330 -3.247) 3.313 12.147 ( 12.294 7.098 -0.713) 14.214 12.192 ( 11.794 6.809 -0.347) 13.623 12.818 ( -2.131 -1.230 -7.458) 7.853 12.822 ( -2.821 -1.629 -9.040) 9.609 14.401 ( -12.215 -7.053 5.744) 15.230 14.641 ( -2.155 -1.244 5.678) 6.199 14.906 ( -17.303 -9.990 4.333) 20.444 15.251 ( -6.724 -3.882 -6.652) 10.225 15.803 ( 21.555 12.445 11.936) 27.604 17.150 ( 9.554 5.516 -12.673) 16.802 19.601 ( -1.802 -1.040 10.543) 10.747 20.438 ( -1.588 -0.917 -9.377) 9.555 ======================= Grid point 403 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 4.877 2.816 30.458) 30.974 3.823 ( 9.439 5.449 39.512) 40.988 5.134 ( -10.367 -5.986 -14.860) 19.082 5.405 ( 21.088 12.175 16.263) 29.281 5.636 ( -6.893 -3.980 -12.276) 14.631 6.359 ( 6.274 3.622 -25.195) 26.216 7.876 ( 12.127 7.002 8.392) 16.325 8.126 ( -35.623 -20.567 10.243) 42.390 8.309 ( -7.441 -4.296 -0.803) 8.630 8.692 ( -1.708 -0.986 -2.524) 3.203 8.959 ( 7.059 4.075 -9.958) 12.868 9.064 ( -4.161 -2.402 -19.524) 20.107 9.132 ( -15.741 -9.088 8.517) 20.073 9.874 ( 2.556 1.476 -1.272) 3.214 10.591 ( 2.151 1.242 5.925) 6.425 10.885 ( -7.604 -4.390 0.907) 8.827 11.093 ( 4.614 2.664 -2.593) 5.925 11.780 ( 5.537 3.197 12.734) 14.248 12.464 ( 13.456 7.769 0.998) 15.570 12.518 ( 12.278 7.089 -0.276) 14.180 12.661 ( -2.622 -1.514 -5.302) 6.106 12.687 ( -5.555 -3.207 -5.103) 8.197 14.117 ( -15.730 -9.081 6.232) 19.202 14.569 ( -6.429 -3.712 5.147) 9.033 14.612 ( -8.557 -4.940 -1.181) 9.951 14.979 ( -12.998 -7.504 -7.080) 16.595 16.381 ( 22.580 13.037 9.016) 27.588 17.333 ( 12.692 7.328 -13.002) 19.592 19.624 ( -1.330 -0.768 8.940) 9.071 20.271 ( -6.965 -4.021 -12.753) 15.077 ======================= Grid point 404 (122/146) ======================= q-point: ( 0.55 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 9.364 5.406 20.121) 22.842 4.246 ( 7.239 4.179 34.542) 35.539 4.990 ( 4.503 2.600 -6.695) 8.477 5.368 ( -11.623 -6.711 -4.941) 14.302 5.773 ( 5.736 3.312 -2.967) 7.258 6.248 ( -5.591 -3.228 -20.102) 21.113 7.530 ( -16.752 -9.672 3.827) 19.718 8.134 ( -7.053 -4.072 -0.248) 8.148 8.248 ( 7.556 4.362 8.826) 12.410 8.662 ( -1.850 -1.068 0.625) 2.226 8.834 ( -1.067 -0.616 2.727) 2.992 8.871 ( -0.952 -0.550 -19.519) 19.550 9.043 ( 0.631 0.364 -2.204) 2.321 10.026 ( 9.257 5.345 -1.815) 10.842 10.452 ( -8.172 -4.718 -16.091) 18.654 10.717 ( -7.621 -4.400 3.436) 9.447 11.247 ( 2.964 1.711 10.591) 11.130 11.904 ( -2.700 -1.559 8.414) 8.973 12.450 ( -2.081 -1.201 1.291) 2.728 12.460 ( -8.912 -5.145 -4.044) 11.057 12.795 ( 11.004 6.353 5.875) 13.998 12.961 ( 13.939 8.048 6.673) 17.424 13.796 ( -15.036 -8.681 5.949) 18.353 14.413 ( -12.347 -7.128 2.215) 14.428 14.497 ( -0.438 -0.253 -4.740) 4.767 14.624 ( -10.139 -5.854 -6.435) 13.359 16.928 ( 21.126 12.197 5.508) 25.008 17.520 ( 9.908 5.720 -11.357) 16.121 19.671 ( 1.769 1.022 5.499) 5.866 19.967 ( -11.565 -6.677 -14.517) 19.725 ======================= Grid point 405 (123/146) ======================= q-point: ( 0.64 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 13.372 7.720 10.503) 18.674 4.583 ( 3.966 2.290 25.656) 26.062 5.027 ( -12.443 -7.184 -5.377) 15.342 5.263 ( 14.567 8.410 10.994) 20.095 5.578 ( -21.831 -12.604 0.495) 25.213 5.933 ( -6.764 -3.905 -11.844) 14.187 7.443 ( 8.208 4.739 -12.550) 15.726 7.997 ( -5.042 -2.911 0.480) 5.842 8.156 ( -6.198 -3.579 -11.345) 13.414 8.563 ( -5.982 -3.454 -1.732) 7.121 8.804 ( 4.349 2.511 -15.917) 16.690 8.931 ( -4.224 -2.439 1.779) 5.192 9.309 ( 23.847 13.768 7.524) 28.546 10.024 ( -20.518 -11.846 -18.963) 30.347 10.228 ( 8.771 5.064 0.261) 10.131 10.607 ( -4.744 -2.739 7.485) 9.276 11.334 ( 0.028 0.016 10.394) 10.394 11.799 ( -4.999 -2.886 -3.693) 6.853 12.222 ( -9.015 -5.205 -4.245) 11.242 12.545 ( 3.411 1.970 13.320) 13.890 13.039 ( 4.592 2.651 8.206) 9.770 13.236 ( 4.672 2.697 10.125) 11.472 13.555 ( -7.749 -4.474 5.781) 10.653 13.994 ( -18.350 -10.594 -7.316) 22.416 14.510 ( 4.287 2.475 -5.948) 7.738 14.539 ( 0.878 0.507 1.999) 2.242 17.409 ( 18.896 10.909 2.631) 21.977 17.612 ( 3.123 1.803 -7.839) 8.629 19.581 ( -13.644 -7.877 -14.505) 21.415 19.788 ( 6.927 3.999 0.421) 8.010 ======================= Grid point 406 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.100 ( 12.278 7.089 -1.412) 14.248 4.638 ( -11.085 -6.400 11.338) 17.099 4.703 ( -13.722 -7.922 8.162) 17.824 5.052 ( -21.791 -12.581 4.596) 25.579 5.806 ( 23.999 13.856 14.708) 31.373 5.875 ( 5.716 3.300 2.564) 7.080 7.602 ( 13.223 7.634 -21.472) 26.347 7.903 ( -4.269 -2.465 1.310) 5.100 7.998 ( 1.176 0.679 -16.857) 16.911 8.403 ( -5.364 -3.097 -8.268) 10.330 8.799 ( -0.282 -0.163 -10.396) 10.401 8.826 ( -4.085 -2.359 0.238) 4.723 9.308 ( -28.804 -16.630 -13.107) 35.749 9.817 ( 17.325 10.002 -7.092) 21.225 10.436 ( 4.608 2.660 11.810) 12.954 10.629 ( 4.438 2.562 8.467) 9.897 11.420 ( 2.193 1.266 7.490) 7.907 11.664 ( -3.616 -2.088 -9.908) 10.752 12.013 ( -6.651 -3.840 -4.470) 8.885 12.686 ( 0.441 0.255 14.353) 14.362 13.043 ( -7.112 -4.106 7.759) 11.298 13.289 ( -5.146 -2.971 10.633) 12.181 13.576 ( 4.613 2.663 5.900) 7.949 13.634 ( -7.797 -4.502 -5.019) 10.308 14.602 ( 6.803 3.928 -6.251) 10.039 14.615 ( 2.840 1.640 4.511) 5.577 17.551 ( -5.062 -2.923 -4.405) 7.319 17.826 ( 16.946 9.784 0.161) 19.568 19.181 ( -13.351 -7.708 -12.521) 19.860 19.990 ( 11.790 6.807 -4.749) 14.419 ======================= Grid point 413 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 0.000 6.892 36.976) 37.613 3.530 ( 0.000 17.796 41.745) 45.380 4.945 ( 0.000 4.869 34.012) 34.359 5.523 ( -0.000 -16.532 -27.104) 31.748 5.649 ( -0.000 -5.517 -5.887) 8.068 6.174 ( -0.000 12.897 -30.855) 33.442 7.681 ( 0.000 5.528 2.085) 5.908 8.481 ( -0.000 -3.779 -1.222) 3.971 8.710 ( -0.000 4.262 -2.593) 4.989 8.781 ( -0.000 -9.648 -4.669) 10.719 8.947 ( -0.000 -11.060 -10.028) 14.930 9.259 ( -0.000 -9.645 -2.979) 10.094 9.353 ( 0.000 -11.683 5.458) 12.895 9.847 ( 0.000 -22.766 15.665) 27.635 10.303 ( -0.000 -16.082 -2.821) 16.327 10.961 ( 0.000 23.066 12.900) 26.428 11.401 ( -0.000 31.464 0.802) 31.474 11.515 ( -0.000 -3.878 -11.639) 12.268 12.054 ( 0.000 -0.261 4.578) 4.586 12.154 ( -0.000 9.155 -0.798) 9.189 12.806 ( -0.000 3.831 -10.658) 11.325 12.822 ( -0.000 5.970 -8.012) 9.992 14.455 ( 0.000 -12.393 5.017) 13.370 14.649 ( 0.000 -6.304 7.731) 9.975 15.027 ( 0.000 -15.429 2.955) 15.709 15.088 ( -0.000 -12.217 -9.240) 15.318 15.893 ( 0.000 21.483 15.379) 26.420 17.056 ( -0.000 9.424 -13.189) 16.210 19.655 ( 0.000 -4.447 10.643) 11.535 20.387 ( -0.000 -1.563 -9.449) 9.577 ======================= Grid point 414 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( -6.755 13.515 31.137) 34.610 4.028 ( 5.547 12.084 39.407) 41.589 5.019 ( -0.589 -13.620 -19.761) 24.007 5.382 ( 6.118 9.478 12.670) 16.964 5.581 ( -0.113 -5.687 -4.549) 7.283 6.132 ( 5.275 7.847 -30.007) 31.462 7.848 ( 6.631 8.932 9.908) 14.898 8.384 ( -6.803 -5.066 1.951) 8.704 8.544 ( -24.482 -20.363 3.799) 32.069 8.625 ( 0.121 -12.158 -5.493) 13.342 8.671 ( -0.805 -12.706 -9.621) 15.958 9.073 ( 1.809 -7.142 10.637) 12.939 9.310 ( -7.528 7.294 -11.289) 15.405 9.748 ( 3.359 -12.872 -0.801) 13.327 10.349 ( 20.511 -16.375 4.492) 26.627 10.959 ( -18.002 8.704 -7.459) 21.342 11.465 ( -11.873 17.327 7.904) 22.443 11.728 ( 12.711 4.985 6.913) 15.304 12.204 ( 12.951 -4.699 1.985) 13.920 12.384 ( 11.117 16.146 1.049) 19.631 12.704 ( -7.634 2.842 -10.336) 13.160 12.851 ( -1.939 13.946 -6.702) 15.593 14.276 ( -9.275 -12.362 5.974) 16.569 14.574 ( -3.962 -12.330 5.333) 14.006 14.732 ( -9.528 -8.241 -2.172) 12.783 14.952 ( -2.039 -15.130 -5.685) 16.291 16.307 ( 12.003 18.957 13.328) 26.097 17.151 ( 8.375 10.904 -13.464) 19.243 19.662 ( -0.282 -6.285 9.690) 11.553 20.256 ( -4.609 -4.225 -11.366) 12.972 ======================= Grid point 415 (127/146) ======================= q-point: ( 0.55 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( -5.053 15.916 23.121) 28.520 4.411 ( 3.487 2.715 33.298) 33.590 4.842 ( 5.870 -1.290 -13.667) 14.930 5.439 ( -6.037 -5.863 1.466) 8.542 5.681 ( 8.083 7.880 -3.810) 11.914 6.098 ( 4.125 2.387 -25.683) 26.122 7.788 ( -24.523 -18.888 2.756) 31.076 8.187 ( 1.816 -8.970 6.500) 11.225 8.237 ( -8.916 -4.504 1.572) 10.112 8.492 ( 11.292 -9.495 3.121) 15.080 8.557 ( 4.165 -8.091 -4.205) 10.024 9.017 ( -6.293 -9.322 0.297) 11.252 9.215 ( -7.710 18.753 -4.900) 20.859 9.810 ( 12.440 -0.932 -8.160) 14.906 10.509 ( 6.747 -9.683 4.252) 12.544 10.679 ( -10.408 2.726 -11.887) 16.033 11.488 ( -9.447 12.655 11.527) 19.552 11.945 ( 2.759 -2.826 8.450) 9.327 12.319 ( 6.610 -10.594 -0.319) 12.490 12.505 ( -4.633 -2.264 -6.978) 8.677 12.768 ( 8.707 16.318 6.632) 19.649 12.991 ( 3.121 18.589 -1.374) 18.899 13.994 ( -14.039 -10.935 6.769) 19.039 14.410 ( -0.998 -9.782 -1.184) 9.904 14.537 ( -6.904 -8.008 -2.016) 10.763 14.654 ( -8.991 -12.965 -5.329) 16.654 16.799 ( 15.548 16.687 9.404) 24.670 17.344 ( 10.566 10.332 -12.295) 19.224 19.660 ( 1.334 -6.120 7.292) 9.612 20.001 ( -9.728 -6.443 -12.554) 17.139 ======================= Grid point 416 (128/146) ======================= q-point: ( 0.64 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.837 ( -1.083 15.413 14.351) 21.088 4.649 ( 6.968 -5.150 18.605) 20.523 4.992 ( 6.291 7.494 -1.962) 9.979 5.314 ( -3.467 -2.286 12.704) 13.365 5.738 ( -4.138 -0.776 -4.362) 6.062 5.899 ( -7.635 -5.503 -19.102) 21.295 7.350 ( -6.410 -7.060 -5.821) 11.172 7.889 ( -0.342 -29.286 -9.848) 30.900 8.104 ( -6.253 -0.462 0.066) 6.270 8.521 ( 4.359 -11.830 -0.476) 12.616 8.753 ( -0.800 9.116 -7.363) 11.745 8.965 ( 7.850 -2.887 6.876) 10.828 9.261 ( -1.865 18.665 0.854) 18.778 9.986 ( 13.986 -1.945 -5.850) 15.284 10.330 ( -20.401 14.156 -15.980) 29.529 10.642 ( 4.139 -8.070 11.454) 14.610 11.508 ( -8.213 6.805 9.093) 14.016 11.829 ( -7.762 -7.150 -3.165) 11.018 12.295 ( -3.224 -4.157 -0.473) 5.282 12.451 ( 7.281 -7.165 4.599) 11.202 13.083 ( 5.190 10.255 9.740) 15.065 13.223 ( 5.325 5.687 4.574) 9.035 13.726 ( -11.079 -4.935 6.700) 13.855 14.129 ( -17.224 -15.196 -8.783) 24.591 14.362 ( 4.601 -4.884 -1.667) 6.914 14.526 ( 1.727 -3.003 -1.845) 3.925 17.269 ( 15.204 14.996 5.667) 22.095 17.523 ( 6.752 8.325 -9.196) 14.123 19.644 ( -10.633 -7.251 -9.491) 15.991 19.706 ( 2.513 -3.401 0.349) 4.243 ======================= Grid point 417 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( 2.742 10.866 3.051) 11.615 4.737 ( 0.231 -9.937 9.005) 13.413 4.916 ( -14.638 -5.475 8.485) 17.783 5.322 ( -20.109 -11.345 -1.286) 23.125 5.671 ( 18.619 13.061 14.091) 26.755 5.808 ( 4.873 0.747 0.076) 4.931 7.308 ( 9.763 2.175 -18.702) 21.209 7.587 ( 6.190 -25.866 -13.074) 29.636 8.027 ( -3.824 3.376 -0.985) 5.195 8.455 ( -0.614 -8.643 2.561) 9.035 8.742 ( -1.333 11.873 -15.329) 19.435 8.921 ( -7.332 -4.249 0.177) 8.476 9.513 ( 2.797 7.565 -9.628) 12.560 9.875 ( -23.820 12.686 -5.400) 27.522 10.298 ( 15.131 0.420 5.216) 16.010 10.719 ( -0.645 1.398 12.770) 12.862 11.482 ( -2.788 4.170 0.663) 5.060 11.648 ( -4.734 -3.734 -3.339) 6.892 12.140 ( -9.747 2.361 -5.237) 11.314 12.582 ( 11.311 -13.596 10.712) 20.677 13.173 ( -6.268 -4.990 8.726) 11.846 13.304 ( 1.889 -7.908 7.426) 11.011 13.637 ( -8.022 -3.045 2.896) 9.056 13.722 ( -5.333 1.845 -3.368) 6.572 14.432 ( 7.817 -1.278 -2.581) 8.331 14.572 ( 6.251 -1.361 -0.242) 6.402 17.591 ( -1.351 4.926 -4.950) 7.113 17.683 ( 13.593 13.118 2.142) 19.012 19.280 ( -14.177 -5.216 -9.933) 18.080 19.812 ( 10.097 0.112 -2.698) 10.452 ======================= Grid point 425 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.801 ( 0.000 14.988 26.769) 30.679 4.388 ( 0.000 16.648 37.321) 40.866 4.714 ( -0.000 -14.873 -24.423) 28.596 5.486 ( 0.000 7.774 7.575) 10.854 5.520 ( 0.000 -3.948 1.780) 4.330 5.958 ( -0.000 6.876 -32.604) 33.321 7.955 ( 0.000 8.850 11.926) 14.851 8.327 ( -0.000 -25.451 -11.606) 27.973 8.409 ( 0.000 -3.251 0.984) 3.397 8.548 ( -0.000 -7.980 -1.142) 8.061 8.621 ( 0.000 -30.714 4.909) 31.104 9.025 ( 0.000 -4.024 9.609) 10.418 9.473 ( -0.000 21.484 -12.996) 25.109 9.617 ( 0.000 -19.155 17.426) 25.895 9.923 ( -0.000 -11.544 -13.343) 17.643 11.301 ( -0.000 -4.268 -9.455) 10.373 11.444 ( 0.000 9.803 6.390) 11.701 11.811 ( 0.000 1.425 7.644) 7.776 12.126 ( 0.000 -2.345 10.231) 10.496 12.477 ( -0.000 25.887 -2.172) 25.978 12.808 ( -0.000 12.522 -11.653) 17.105 12.923 ( -0.000 12.885 -7.287) 14.803 14.253 ( 0.000 -12.918 4.090) 13.550 14.528 ( 0.000 -16.324 8.308) 18.316 14.678 ( -0.000 -15.785 -9.739) 18.547 14.778 ( 0.000 -11.118 0.293) 11.122 16.500 ( 0.000 20.402 14.606) 25.092 17.110 ( -0.000 13.116 -13.328) 18.699 19.643 ( 0.000 -10.070 9.696) 13.980 20.178 ( -0.000 -5.731 -11.221) 12.600 ======================= Grid point 426 (131/146) ======================= q-point: ( 0.55 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.045 ( -5.557 15.109 20.656) 26.189 4.455 ( 1.470 -6.188 -12.939) 14.418 4.787 ( 2.495 10.187 26.270) 28.286 5.489 ( -2.653 -3.644 4.896) 6.655 5.619 ( 4.016 7.618 -6.084) 10.544 5.870 ( 6.014 5.106 -26.960) 28.091 7.935 ( -5.486 -28.951 -3.000) 29.619 8.007 ( -11.946 -17.912 -0.728) 21.542 8.311 ( -1.490 -10.535 7.847) 13.221 8.386 ( 1.897 -7.793 -2.929) 8.539 8.474 ( -1.808 2.300 13.116) 13.438 9.040 ( -4.834 -1.957 3.227) 6.133 9.413 ( -0.818 1.123 -3.808) 4.054 9.636 ( -0.070 13.797 -8.524) 16.218 10.083 ( 25.351 -13.727 6.080) 29.463 10.969 ( -18.105 5.249 -11.118) 21.885 11.693 ( 5.529 -6.380 10.102) 13.165 11.846 ( 5.626 -1.228 1.601) 5.977 12.172 ( 1.790 -3.416 8.305) 9.157 12.600 ( -10.072 5.855 -8.595) 14.477 12.890 ( 2.438 23.767 0.402) 23.895 13.085 ( 4.559 15.868 -6.448) 17.725 14.112 ( -6.285 -10.904 5.449) 13.714 14.311 ( -5.188 -17.515 -1.429) 18.324 14.480 ( -0.754 -13.597 -2.276) 13.807 14.641 ( -5.540 -8.951 -1.642) 10.654 16.853 ( 7.344 18.998 12.616) 23.958 17.228 ( 7.091 13.735 -11.998) 19.567 19.602 ( 1.174 -11.441 8.695) 14.418 19.995 ( -5.653 -6.770 -10.836) 13.972 ======================= Grid point 427 (132/146) ======================= q-point: ( 0.64 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.206 ( -7.156 16.503 14.513) 23.113 4.441 ( 9.937 -4.521 -7.367) 13.171 5.070 ( 2.837 7.161 21.845) 23.163 5.397 ( -4.068 -4.283 -0.159) 5.910 5.688 ( 3.418 3.743 -6.944) 8.598 5.845 ( -0.706 1.456 -17.071) 17.147 7.452 ( -19.372 -18.146 2.497) 26.660 7.542 ( -3.250 -31.182 -7.059) 32.136 8.251 ( -8.577 0.968 3.361) 9.262 8.305 ( 5.291 -10.425 -1.772) 11.824 8.745 ( 12.573 2.401 10.722) 16.698 8.907 ( -6.582 2.700 -5.143) 8.779 9.525 ( 4.086 7.285 4.887) 9.677 9.700 ( 3.372 8.793 -10.926) 14.425 10.434 ( 19.469 -7.033 12.793) 24.334 10.699 ( -14.883 12.557 -13.835) 23.887 11.708 ( -0.929 -6.348 10.751) 12.520 11.864 ( -4.063 -5.030 -4.661) 7.970 12.229 ( 3.175 -4.507 7.773) 9.530 12.382 ( -7.069 -0.293 -7.548) 10.346 13.165 ( 3.606 11.860 5.456) 13.543 13.243 ( 1.722 8.147 -1.899) 8.541 13.891 ( -10.255 -9.095 7.479) 15.615 14.074 ( -2.452 -14.545 -10.915) 18.349 14.334 ( -3.160 -8.669 5.476) 10.729 14.445 ( -3.840 -3.774 -5.601) 7.769 17.257 ( 10.420 16.758 9.022) 21.698 17.436 ( 8.520 13.350 -9.387) 18.410 19.581 ( 3.520 -10.219 6.223) 12.472 19.728 ( -10.217 -5.676 -9.264) 14.914 ======================= Grid point 428 (133/146) ======================= q-point: ( 0.73 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.258 ( -10.061 12.034 2.964) 15.963 4.573 ( 11.556 -9.288 2.860) 15.099 5.167 ( -10.928 -0.345 8.982) 14.150 5.374 ( 2.414 -5.694 -6.782) 9.178 5.661 ( -3.237 2.090 2.744) 4.730 5.746 ( 4.115 -1.143 3.352) 5.430 7.128 ( -2.307 -4.816 -8.686) 10.196 7.220 ( 0.971 -20.270 -5.005) 20.901 8.147 ( -6.696 3.484 -0.587) 7.571 8.311 ( 6.289 -8.061 1.776) 10.377 8.822 ( -4.002 7.397 -6.633) 10.711 8.926 ( 2.565 -4.465 0.547) 5.179 9.610 ( -7.237 18.190 -6.699) 20.691 9.932 ( 20.261 -2.338 6.336) 21.357 10.484 ( -19.861 17.032 -10.547) 28.210 10.748 ( 10.433 1.049 12.663) 16.441 11.588 ( -11.756 -2.135 -6.310) 13.512 11.701 ( -1.414 -6.424 5.955) 8.873 12.236 ( -3.294 -2.136 -1.188) 4.102 12.318 ( 6.430 -8.884 2.011) 11.150 13.222 ( -4.276 -9.992 4.922) 11.931 13.249 ( -0.933 -6.322 1.577) 6.583 13.762 ( -9.488 -5.417 -0.668) 10.946 13.795 ( -2.246 -0.036 0.397) 2.281 14.326 ( 2.319 1.387 0.400) 2.731 14.409 ( 6.748 -3.902 -1.952) 8.036 17.620 ( 4.129 11.708 -4.080) 13.068 17.636 ( 9.885 12.997 3.264) 16.652 19.432 ( -13.224 -1.547 -5.635) 14.458 19.619 ( 7.761 -6.850 1.026) 10.402 ======================= Grid point 437 (134/146) ======================= q-point: ( 0.55 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.111 ( -0.000 -7.826 -9.185) 12.067 4.496 ( 0.000 18.141 6.631) 19.315 5.069 ( 0.000 7.137 24.173) 25.205 5.507 ( 0.000 -2.959 2.372) 3.793 5.619 ( -0.000 6.581 -8.776) 10.969 5.701 ( -0.000 6.731 -18.904) 20.067 7.587 ( 0.000 -33.718 -4.012) 33.956 8.142 ( 0.000 -23.509 6.345) 24.350 8.150 ( 0.000 -3.573 5.956) 6.945 8.293 ( 0.000 -2.134 1.215) 2.456 8.587 ( 0.000 0.430 6.761) 6.775 9.109 ( 0.000 4.293 1.880) 4.687 9.510 ( -0.000 -6.738 -17.775) 19.009 9.573 ( 0.000 -12.105 23.846) 26.743 9.834 ( -0.000 22.631 -4.327) 23.041 11.092 ( -0.000 -4.820 -9.965) 11.070 11.544 ( -0.000 -1.311 -0.608) 1.445 11.780 ( 0.000 -10.985 7.635) 13.378 12.181 ( 0.000 -6.250 9.844) 11.660 12.775 ( -0.000 11.629 -9.006) 14.708 13.090 ( -0.000 11.957 -6.522) 13.620 13.122 ( -0.000 24.161 -4.430) 24.564 14.040 ( -0.000 -12.209 -3.987) 12.844 14.221 ( 0.000 -24.205 7.343) 25.294 14.322 ( 0.000 -7.969 -0.577) 7.990 14.630 ( -0.000 -2.893 -1.584) 3.298 17.060 ( 0.000 17.735 12.637) 21.777 17.238 ( -0.000 15.608 -10.198) 18.644 19.519 ( 0.000 -14.285 9.283) 17.036 19.916 ( -0.000 -6.119 -8.664) 10.607 ======================= Grid point 438 (135/146) ======================= q-point: ( 0.64 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.078 ( 10.553 -2.874 -9.076) 14.213 4.655 ( -8.151 15.494 6.536) 18.687 5.171 ( 2.364 -3.298 2.471) 4.751 5.438 ( -6.611 2.063 1.567) 7.101 5.647 ( 2.297 -0.383 -0.690) 2.429 5.746 ( 4.334 6.484 -11.836) 14.175 7.273 ( -1.964 -22.556 1.352) 22.681 7.706 ( -23.665 -17.998 7.860) 30.753 8.133 ( 3.024 -7.641 -1.824) 8.417 8.427 ( -2.597 3.425 8.809) 9.801 8.606 ( 7.244 -3.470 5.142) 9.537 9.105 ( -15.006 -0.185 -3.514) 15.413 9.276 ( 13.519 0.527 1.207) 13.583 9.931 ( 3.242 10.323 -0.114) 10.821 10.046 ( 18.297 2.089 9.570) 20.754 10.884 ( -8.322 1.220 -12.319) 14.917 11.585 ( 6.143 -10.900 3.873) 13.097 11.756 ( 4.095 -6.797 0.690) 7.965 12.199 ( 3.120 -6.109 7.794) 10.383 12.611 ( -17.980 6.660 -9.415) 21.360 13.247 ( 5.761 8.458 -5.780) 11.753 13.286 ( -1.721 13.567 -2.850) 13.970 13.881 ( 1.207 -11.730 -9.278) 15.004 13.951 ( -6.813 -21.269 8.601) 23.932 14.301 ( -0.356 -1.673 3.993) 4.344 14.540 ( -7.340 0.400 -2.499) 7.764 17.340 ( 5.338 13.997 9.833) 17.919 17.397 ( 6.044 16.465 -7.577) 19.106 19.453 ( 2.366 -14.383 8.686) 16.968 19.774 ( -5.602 -2.901 -5.404) 8.306 ======================= Grid point 449 (136/146) ======================= q-point: (-0.36 -0.36 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.933 ( -0.000 4.735 -7.869) 9.184 4.883 ( 0.000 4.074 6.983) 8.085 5.019 ( -0.000 -6.666 -16.575) 17.865 5.517 ( 0.000 -19.189 10.254) 21.757 5.588 ( -0.000 13.689 -19.630) 23.932 5.746 ( 0.000 7.937 1.559) 8.089 7.199 ( 0.000 -4.189 11.266) 12.019 7.895 ( 0.000 -12.404 13.077) 18.024 8.029 ( -0.000 -5.704 -2.275) 6.141 8.427 ( 0.000 -2.809 12.132) 12.453 8.602 ( 0.000 0.183 4.714) 4.718 9.054 ( -0.000 -8.576 -8.532) 12.097 9.419 ( -0.000 15.197 -2.495) 15.400 9.629 ( 0.000 -17.748 21.647) 27.992 10.217 ( -0.000 19.385 -2.996) 19.615 10.843 ( -0.000 -5.189 -13.045) 14.039 11.457 ( -0.000 -3.766 -0.821) 3.855 11.679 ( 0.000 -6.979 5.820) 9.087 12.123 ( 0.000 -9.356 6.125) 11.183 12.810 ( -0.000 5.944 -12.882) 14.188 13.186 ( -0.000 4.489 -6.285) 7.724 13.403 ( -0.000 9.803 -7.242) 12.188 13.698 ( -0.000 -8.844 -9.204) 12.764 13.834 ( 0.000 -22.447 8.244) 23.913 14.374 ( 0.000 4.631 7.701) 8.986 14.603 ( -0.000 2.842 -3.817) 4.759 17.462 ( 0.000 7.808 8.010) 11.186 17.476 ( -0.000 18.193 -4.558) 18.756 19.343 ( 0.000 -15.688 10.304) 18.769 19.796 ( -0.000 2.218 -1.148) 2.498 ======================= Grid point 534 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.494 ( 0.000 -0.000 41.803) 41.803 3.494 ( 0.000 -0.000 41.803) 41.803 5.121 ( 0.000 -0.000 32.175) 32.175 5.659 ( -0.000 0.000 -32.693) 32.693 5.659 ( -0.000 0.000 -32.693) 32.693 5.673 ( -0.000 0.000 -6.272) 6.272 7.652 ( 0.000 -0.000 7.378) 7.378 8.587 ( 0.000 0.000 1.863) 1.863 8.587 ( 0.000 -0.000 1.863) 1.863 8.926 ( -0.000 0.000 -6.792) 6.792 8.926 ( -0.000 0.000 -6.792) 6.792 9.018 ( -0.000 0.000 -25.392) 25.392 10.058 ( 0.000 -0.000 21.159) 21.159 10.058 ( 0.000 -0.000 21.159) 21.159 10.725 ( -0.000 0.000 -1.795) 1.795 10.733 ( 0.000 0.000 1.433) 1.433 10.733 ( -0.000 0.000 1.433) 1.433 11.432 ( -0.000 0.000 -18.701) 18.701 12.086 ( 0.000 -0.000 6.053) 6.053 12.086 ( 0.000 -0.000 6.053) 6.053 12.707 ( -0.000 0.000 -10.926) 10.926 12.707 ( -0.000 0.000 -10.926) 10.926 14.692 ( 0.000 -0.000 7.174) 7.174 14.692 ( 0.000 -0.000 7.174) 7.174 15.196 ( -0.000 0.000 -8.714) 8.714 15.196 ( -0.000 0.000 -8.714) 8.714 15.746 ( 0.000 -0.000 25.735) 25.735 16.866 ( -0.000 0.000 -13.786) 13.786 19.768 ( 0.000 -0.000 11.060) 11.060 20.350 ( -0.000 0.000 -8.306) 8.306 ======================= Grid point 535 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( -6.996 -4.039 37.598) 38.456 4.075 ( 13.863 8.004 40.270) 43.335 5.119 ( -13.103 -7.565 -29.104) 32.802 5.334 ( 4.786 2.763 15.981) 16.910 5.619 ( -1.993 -1.151 -5.807) 6.246 5.761 ( 12.802 7.391 -31.067) 34.405 7.798 ( 6.599 3.810 15.231) 17.031 8.471 ( -5.849 -3.377 2.185) 7.099 8.686 ( -6.434 -3.715 -10.416) 12.795 8.738 ( 4.293 2.479 1.602) 5.210 8.884 ( -0.212 -0.123 -18.856) 18.858 8.929 ( -10.092 -5.827 -1.956) 11.816 9.526 ( -19.546 -11.285 14.903) 27.046 10.098 ( -25.135 -14.512 -3.164) 29.196 10.597 ( 7.809 4.509 10.798) 14.068 10.931 ( 3.473 2.005 -6.371) 7.528 10.959 ( 4.991 2.882 1.248) 5.897 11.615 ( 21.256 12.272 0.226) 24.545 12.207 ( 7.898 4.560 3.314) 9.703 12.222 ( 9.387 5.420 7.810) 13.360 12.620 ( -1.781 -1.028 -11.590) 11.771 12.648 ( -0.108 -0.063 -10.214) 10.215 14.533 ( -12.192 -7.039 7.985) 16.185 14.760 ( -3.225 -1.862 6.549) 7.533 14.877 ( -15.420 -8.902 -5.615) 18.669 15.113 ( -5.835 -3.369 -7.619) 10.171 16.114 ( 15.212 8.783 18.461) 25.482 16.890 ( 9.537 5.506 -14.456) 18.173 19.804 ( -2.658 -1.535 10.525) 10.964 20.254 ( -3.852 -2.224 -9.767) 10.732 ======================= Grid point 536 (139/146) ======================= q-point: ( 0.55 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.647 ( -3.074 -1.775 29.717) 29.928 4.570 ( 7.161 4.134 37.863) 38.755 4.767 ( -1.942 -1.121 -22.242) 22.355 5.519 ( -4.438 -2.562 -1.127) 5.247 5.525 ( 8.356 4.825 -4.639) 10.706 5.842 ( 9.888 5.709 -25.554) 27.988 8.033 ( -4.023 -2.323 6.350) 7.868 8.322 ( -8.216 -4.743 2.014) 9.698 8.433 ( -19.177 -11.072 20.393) 30.104 8.544 ( 0.542 0.313 -13.723) 13.738 8.770 ( -1.693 -0.978 -9.953) 10.143 8.814 ( -0.361 -0.209 -2.328) 2.365 9.370 ( -12.920 -7.459 13.790) 20.315 9.719 ( 2.789 1.610 -13.329) 13.713 10.411 ( -10.089 -5.825 -19.447) 22.669 10.961 ( -5.029 -2.904 6.553) 8.756 11.224 ( 10.992 6.346 11.750) 17.296 12.014 ( 6.338 3.659 9.079) 11.661 12.446 ( 1.831 1.057 -4.618) 5.079 12.512 ( 1.888 1.090 -3.033) 3.735 12.588 ( 16.674 9.627 -2.271) 19.386 12.597 ( 8.769 5.063 2.058) 10.333 14.252 ( -16.485 -9.518 7.445) 20.440 14.545 ( -9.482 -5.475 -4.889) 11.992 14.666 ( -7.135 -4.120 4.778) 9.524 14.837 ( -13.823 -7.981 -7.611) 17.684 16.595 ( 17.596 10.159 12.694) 23.957 17.074 ( 13.696 7.907 -14.022) 21.136 19.795 ( -3.405 -1.966 8.948) 9.773 20.040 ( -8.916 -5.148 -11.263) 15.259 ======================= Grid point 537 (140/146) ======================= q-point: ( 0.64 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.781 ( 0.869 0.502 19.985) 20.010 4.757 ( 10.219 5.900 -15.129) 19.187 4.894 ( 1.749 1.010 31.388) 31.453 5.434 ( -3.770 -2.177 8.746) 9.770 5.646 ( 7.156 4.132 -11.770) 14.381 5.826 ( -0.366 -0.211 -20.218) 20.222 7.550 ( -23.800 -13.741 0.236) 27.483 8.154 ( -7.196 -4.155 2.083) 8.567 8.269 ( -13.706 -7.913 -5.654) 16.806 8.496 ( 2.961 1.710 -16.129) 16.487 8.673 ( -3.452 -1.993 -2.469) 4.689 8.996 ( 14.487 8.364 12.840) 21.088 9.187 ( -8.626 -4.980 13.161) 16.505 9.886 ( 13.878 8.012 -8.361) 18.074 10.048 ( -9.492 -5.480 -24.129) 26.502 10.883 ( -6.003 -3.466 11.154) 13.133 11.441 ( 2.335 1.348 8.532) 8.948 11.931 ( -10.467 -6.043 -5.263) 13.183 12.350 ( -7.460 -4.307 -7.377) 11.341 12.570 ( 7.926 4.576 10.490) 13.921 12.938 ( 12.070 6.969 8.362) 16.253 13.053 ( 18.513 10.688 3.448) 21.653 13.924 ( -15.224 -8.789 7.042) 18.937 14.362 ( -20.561 -11.871 -6.658) 24.658 14.387 ( -1.765 -1.019 -5.812) 6.159 14.589 ( -3.231 -1.865 1.924) 4.198 17.060 ( 17.138 9.895 8.165) 21.408 17.298 ( 12.578 7.262 -11.910) 18.783 19.717 ( -12.569 -7.257 -11.478) 18.504 19.778 ( -1.995 -1.152 5.980) 6.408 ======================= Grid point 546 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.855 ( 0.000 -1.496 35.469) 35.500 4.316 ( 0.000 15.741 39.716) 42.722 4.879 ( -0.000 -17.976 -30.493) 35.397 5.448 ( 0.000 2.674 10.225) 10.569 5.504 ( -0.000 9.845 -25.192) 27.047 5.606 ( -0.000 1.785 -12.013) 12.145 7.903 ( 0.000 5.915 19.698) 20.566 8.504 ( 0.000 -5.284 3.390) 6.278 8.565 ( -0.000 -8.840 -14.953) 17.371 8.678 ( -0.000 -7.615 -5.563) 9.430 8.818 ( -0.000 5.302 -0.691) 5.347 9.032 ( -0.000 13.472 -11.662) 17.818 9.637 ( 0.000 -38.581 14.153) 41.095 10.144 ( 0.000 -22.117 15.763) 27.160 10.164 ( -0.000 -22.485 -10.659) 24.883 11.129 ( -0.000 24.438 2.332) 24.549 11.264 ( -0.000 2.065 -13.128) 13.289 11.442 ( 0.000 37.230 4.515) 37.502 12.207 ( 0.000 0.762 10.522) 10.549 12.210 ( 0.000 2.656 6.637) 7.149 12.579 ( -0.000 3.627 -12.478) 12.994 12.637 ( -0.000 8.276 -10.876) 13.667 14.577 ( 0.000 -14.456 7.425) 16.251 14.801 ( 0.000 -5.547 8.053) 9.778 14.901 ( -0.000 -12.663 -9.964) 16.113 14.999 ( -0.000 -10.139 -4.396) 11.051 16.238 ( 0.000 15.679 18.868) 24.532 16.784 ( -0.000 9.852 -15.163) 18.082 19.860 ( 0.000 -5.151 10.564) 11.753 20.201 ( -0.000 -3.443 -9.916) 10.496 ======================= Grid point 547 (142/146) ======================= q-point: ( 0.55 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.985 ( -8.885 4.368 29.742) 31.346 4.532 ( 1.972 -11.453 -25.605) 28.119 4.780 ( 5.599 10.771 35.658) 37.668 5.424 ( 1.814 7.489 -21.787) 23.110 5.547 ( -1.626 -0.922 0.530) 1.943 5.607 ( 8.316 5.105 -10.941) 14.661 8.108 ( 0.838 1.947 14.630) 14.783 8.370 ( 0.019 -12.021 -12.515) 17.354 8.453 ( -7.023 -2.462 3.907) 8.405 8.535 ( 0.736 -9.957 -4.308) 10.874 8.764 ( -10.380 -10.838 11.799) 19.090 9.029 ( -7.282 10.819 -13.810) 18.995 9.353 ( 0.099 -18.305 13.667) 22.844 9.614 ( -8.494 -11.079 -11.889) 18.337 10.490 ( 27.039 -21.414 10.380) 36.020 10.730 ( -27.618 10.659 -13.685) 32.613 11.662 ( -12.057 24.163 10.036) 28.808 11.790 ( 25.217 3.080 -2.033) 25.486 12.278 ( 5.051 -2.599 7.253) 9.213 12.452 ( 2.908 3.982 -4.104) 6.415 12.525 ( 5.386 10.890 1.169) 12.206 12.689 ( 1.065 16.508 -9.626) 19.139 14.413 ( -7.642 -14.037 8.059) 17.899 14.567 ( -10.073 -12.933 -6.800) 17.747 14.742 ( -4.602 -9.477 4.904) 11.620 14.848 ( -4.542 -11.851 -5.471) 13.821 16.590 ( 8.486 15.899 15.338) 23.665 16.881 ( 8.820 12.253 -14.608) 21.008 19.850 ( -1.355 -7.246 9.902) 12.344 20.046 ( -5.480 -5.275 -10.503) 12.968 ======================= Grid point 548 (143/146) ======================= q-point: ( 0.64 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.050 ( -9.660 7.790 21.581) 24.894 4.449 ( 13.563 -2.972 -17.985) 22.721 5.121 ( -0.689 5.131 28.904) 29.364 5.378 ( 6.265 -0.717 -20.393) 21.346 5.581 ( 0.480 6.378 5.112) 8.188 5.693 ( 4.566 3.193 -12.476) 13.664 7.840 ( -25.592 -17.823 3.730) 31.409 8.107 ( -2.709 -25.294 -7.406) 26.495 8.291 ( -9.588 -3.131 3.732) 10.754 8.447 ( 1.774 -5.334 -5.710) 8.013 8.719 ( -6.540 4.708 -1.269) 8.157 8.925 ( 9.877 -5.006 5.219) 12.241 9.322 ( -7.577 3.494 8.652) 12.020 9.610 ( 15.893 1.865 -8.749) 18.238 10.313 ( -23.496 15.557 -15.782) 32.298 10.748 ( 15.621 -16.090 11.104) 25.024 11.688 ( -11.492 13.176 7.835) 19.159 11.965 ( -1.431 -7.085 -6.512) 9.729 12.332 ( -1.611 -2.268 -6.362) 6.944 12.420 ( 9.930 -5.841 6.797) 13.376 12.926 ( 11.503 15.820 7.133) 20.820 12.939 ( 11.432 18.013 -1.569) 21.392 14.134 ( -14.750 -9.852 6.360) 18.843 14.302 ( -2.410 -13.520 -6.077) 15.018 14.526 ( -14.055 -10.423 -3.328) 17.812 14.598 ( -2.982 -9.368 1.550) 9.952 17.002 ( 11.255 14.859 11.345) 21.821 17.102 ( 11.917 12.727 -12.863) 21.667 19.782 ( -10.433 -6.262 -9.752) 15.593 19.811 ( -1.401 -7.547 8.031) 11.110 ======================= Grid point 558 (144/146) ======================= q-point: ( 0.55 0.55 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.196 ( -0.000 -11.340 -24.495) 26.993 4.312 ( 0.000 7.173 21.906) 23.050 5.066 ( 0.000 10.018 27.820) 29.568 5.311 ( -0.000 10.034 -29.983) 31.617 5.533 ( -0.000 0.378 -0.973) 1.044 5.589 ( 0.000 3.354 5.274) 6.250 8.152 ( -0.000 -20.543 -6.954) 21.688 8.234 ( 0.000 1.383 15.695) 15.756 8.385 ( -0.000 -7.797 -2.917) 8.325 8.614 ( 0.000 1.191 7.047) 7.146 8.655 ( 0.000 -23.472 -1.392) 23.514 8.989 ( -0.000 2.292 -16.521) 16.680 9.437 ( 0.000 7.044 12.669) 14.496 9.647 ( -0.000 -12.273 -14.620) 19.088 9.996 ( 0.000 -16.057 21.615) 26.926 11.117 ( -0.000 -3.302 -9.184) 9.759 11.421 ( -0.000 10.660 -7.204) 12.866 12.002 ( 0.000 1.585 9.211) 9.347 12.339 ( 0.000 -2.571 11.095) 11.389 12.450 ( -0.000 15.662 -2.165) 15.811 12.606 ( -0.000 18.980 -6.698) 20.127 12.752 ( -0.000 15.452 -9.719) 18.254 14.333 ( 0.000 -17.444 2.011) 17.560 14.515 ( -0.000 -12.758 -5.188) 13.773 14.686 ( 0.000 -16.474 8.031) 18.327 14.746 ( -0.000 -9.527 -3.237) 10.062 16.792 ( 0.000 17.800 15.182) 23.395 16.851 ( -0.000 15.643 -13.522) 20.677 19.834 ( 0.000 -10.789 10.220) 14.861 19.975 ( -0.000 -5.666 -9.868) 11.379 ======================= Grid point 668 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.274 ( 0.000 -0.000 39.071) 39.071 4.274 ( 0.000 -0.000 39.071) 39.071 4.997 ( -0.000 0.000 -35.953) 35.953 4.997 ( -0.000 0.000 -35.953) 35.953 5.488 ( 0.000 -0.000 8.685) 8.685 5.582 ( -0.000 0.000 -3.545) 3.545 7.989 ( 0.000 -0.000 25.132) 25.132 8.512 ( -0.000 0.000 -27.318) 27.318 8.661 ( 0.000 -0.000 5.546) 5.546 8.661 ( 0.000 -0.000 5.546) 5.546 8.788 ( -0.000 0.000 -7.237) 7.237 8.788 ( -0.000 0.000 -7.237) 7.237 10.421 ( 0.000 -0.000 16.119) 16.119 10.421 ( 0.000 -0.000 16.119) 16.119 10.663 ( -0.000 0.000 -8.555) 8.555 10.663 ( -0.000 -0.000 -8.555) 8.555 10.797 ( 0.000 -0.000 9.295) 9.295 11.067 ( -0.000 0.000 -17.789) 17.789 12.253 ( 0.000 -0.000 10.849) 10.849 12.253 ( 0.000 -0.000 10.849) 10.849 12.481 ( -0.000 0.000 -12.244) 12.244 12.481 ( -0.000 0.000 -12.244) 12.244 14.846 ( 0.000 -0.000 8.714) 8.714 14.846 ( 0.000 -0.000 8.714) 8.714 15.021 ( -0.000 0.000 -9.230) 9.230 15.021 ( -0.000 0.000 -9.230) 9.230 16.201 ( 0.000 -0.000 21.400) 21.400 16.571 ( -0.000 0.000 -17.101) 17.101 19.978 ( 0.000 -0.000 10.670) 10.670 20.176 ( -0.000 0.000 -9.728) 9.728 ======================= Grid point 669 (146/146) ======================= q-point: ( 0.55 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.242 ( -11.377 -6.568 34.885) 37.276 4.516 ( -7.392 -4.268 -33.000) 34.086 4.828 ( 12.727 7.348 37.638) 40.405 5.051 ( 11.842 6.837 -35.661) 38.193 5.544 ( 1.722 0.994 2.272) 3.020 5.551 ( -0.768 -0.443 -2.606) 2.753 8.190 ( 1.994 1.151 22.285) 22.404 8.336 ( 0.066 0.038 -22.381) 22.381 8.545 ( -8.058 -4.652 2.718) 9.694 8.645 ( -0.771 -0.445 -6.361) 6.423 8.815 ( 2.746 1.585 4.574) 5.565 8.886 ( 3.532 2.039 -0.254) 4.086 9.772 ( -29.754 -17.178 6.021) 34.880 10.011 ( -24.293 -14.026 -1.224) 28.078 10.463 ( -15.014 -8.669 -16.582) 23.991 11.034 ( 18.929 10.929 10.094) 24.076 11.051 ( 5.214 3.010 8.274) 10.232 11.562 ( 32.927 19.010 -5.861) 38.470 12.347 ( 3.366 1.943 10.326) 11.033 12.393 ( -0.483 -0.279 -11.097) 11.111 12.406 ( 4.827 2.787 4.373) 7.085 12.441 ( 4.219 2.436 -4.846) 6.871 14.695 ( -13.777 -7.954 5.360) 16.788 14.747 ( -11.531 -6.657 -3.894) 13.872 14.886 ( -5.498 -3.174 6.082) 8.792 14.962 ( -4.875 -2.814 -7.745) 9.575 16.468 ( 10.581 6.109 17.639) 21.458 16.587 ( 10.623 6.133 -17.028) 20.986 20.005 ( -3.258 -1.881 10.313) 10.978 20.061 ( -4.633 -2.675 -10.250) 11.562 =================== 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 3/39930 10.0 23544.686 23544.686 34670.195 0.000 -0.000 0.000 3/39930 20.0 9343.444 9343.444 13275.589 0.000 -0.000 0.000 3/39930 30.0 2982.787 2982.787 3779.008 0.000 -0.000 0.000 3/39930 40.0 1125.071 1125.071 1368.183 0.000 -0.000 0.000 3/39930 50.0 532.570 532.570 632.703 0.000 -0.000 0.000 3/39930 60.0 299.933 299.933 349.248 0.000 -0.000 0.000 3/39930 70.0 191.102 191.102 218.653 0.000 -0.000 0.000 3/39930 80.0 133.046 133.046 149.981 0.000 -0.000 0.000 3/39930 90.0 98.872 98.872 110.088 0.000 -0.000 0.000 3/39930 100.0 77.178 77.178 85.057 0.000 -0.000 0.000 3/39930 110.0 62.561 62.561 68.364 0.000 -0.000 0.000 3/39930 120.0 52.231 52.231 56.670 0.000 -0.000 0.000 3/39930 130.0 44.640 44.640 48.143 0.000 -0.000 0.000 3/39930 140.0 38.878 38.878 41.715 0.000 -0.000 0.000 3/39930 150.0 34.385 34.385 36.732 0.000 -0.000 0.000 3/39930 160.0 30.801 30.801 32.777 0.000 -0.000 0.000 3/39930 170.0 27.884 27.884 29.575 0.000 -0.000 0.000 3/39930 180.0 25.470 25.470 26.935 0.000 -0.000 0.000 3/39930 190.0 23.443 23.443 24.727 0.000 -0.000 0.000 3/39930 200.0 21.719 21.719 22.856 0.000 -0.000 0.000 3/39930 210.0 20.236 20.236 21.251 0.000 -0.000 0.000 3/39930 220.0 18.947 18.947 19.861 0.000 -0.000 0.000 3/39930 230.0 17.817 17.817 18.646 0.000 -0.000 0.000 3/39930 240.0 16.819 16.819 17.575 0.000 -0.000 0.000 3/39930 250.0 15.931 15.931 16.624 0.000 -0.000 0.000 3/39930 260.0 15.135 15.135 15.774 0.000 -0.000 0.000 3/39930 270.0 14.418 14.418 15.009 0.000 -0.000 0.000 3/39930 280.0 13.768 13.768 14.319 0.000 -0.000 0.000 3/39930 290.0 13.178 13.178 13.691 0.000 -0.000 0.000 3/39930 300.0 12.637 12.637 13.119 0.000 -0.000 0.000 3/39930 310.0 12.142 12.142 12.594 0.000 -0.000 0.000 3/39930 320.0 11.685 11.685 12.111 0.000 -0.000 0.000 3/39930 330.0 11.263 11.263 11.666 0.000 -0.000 0.000 3/39930 340.0 10.872 10.872 11.254 0.000 -0.000 0.000 3/39930 350.0 10.508 10.508 10.871 0.000 -0.000 0.000 3/39930 360.0 10.168 10.168 10.514 0.000 -0.000 0.000 3/39930 370.0 9.851 9.851 10.181 0.000 -0.000 0.000 3/39930 380.0 9.554 9.554 9.869 0.000 -0.000 0.000 3/39930 390.0 9.275 9.275 9.576 0.000 -0.000 0.000 3/39930 400.0 9.012 9.012 9.301 0.000 -0.000 0.000 3/39930 410.0 8.764 8.764 9.042 0.000 -0.000 0.000 3/39930 420.0 8.531 8.531 8.798 0.000 -0.000 0.000 3/39930 430.0 8.309 8.309 8.567 0.000 -0.000 0.000 3/39930 440.0 8.100 8.100 8.348 0.000 -0.000 0.000 3/39930 450.0 7.901 7.901 8.141 0.000 -0.000 0.000 3/39930 460.0 7.712 7.712 7.944 0.000 -0.000 0.000 3/39930 470.0 7.532 7.532 7.756 0.000 -0.000 0.000 3/39930 480.0 7.360 7.360 7.578 0.000 -0.000 0.000 3/39930 490.0 7.197 7.197 7.408 0.000 -0.000 0.000 3/39930 500.0 7.040 7.040 7.245 0.000 -0.000 0.000 3/39930 510.0 6.891 6.891 7.090 0.000 -0.000 0.000 3/39930 520.0 6.748 6.748 6.941 0.000 -0.000 0.000 3/39930 530.0 6.611 6.611 6.799 0.000 -0.000 0.000 3/39930 540.0 6.479 6.479 6.663 0.000 -0.000 0.000 3/39930 550.0 6.353 6.353 6.532 0.000 -0.000 0.000 3/39930 560.0 6.232 6.232 6.406 0.000 -0.000 0.000 3/39930 570.0 6.116 6.116 6.286 0.000 -0.000 0.000 3/39930 580.0 6.003 6.003 6.169 0.000 -0.000 0.000 3/39930 590.0 5.895 5.895 6.058 0.000 -0.000 0.000 3/39930 600.0 5.791 5.791 5.950 0.000 -0.000 0.000 3/39930 610.0 5.691 5.691 5.846 0.000 -0.000 0.000 3/39930 620.0 5.594 5.594 5.746 0.000 -0.000 0.000 3/39930 630.0 5.500 5.500 5.649 0.000 -0.000 0.000 3/39930 640.0 5.410 5.410 5.555 0.000 -0.000 0.000 3/39930 650.0 5.322 5.322 5.465 0.000 -0.000 0.000 3/39930 660.0 5.238 5.238 5.378 0.000 -0.000 0.000 3/39930 670.0 5.156 5.156 5.293 0.000 -0.000 0.000 3/39930 680.0 5.076 5.076 5.211 0.000 -0.000 0.000 3/39930 690.0 5.000 5.000 5.132 0.000 -0.000 0.000 3/39930 700.0 4.925 4.925 5.055 0.000 -0.000 0.000 3/39930 710.0 4.853 4.853 4.980 0.000 -0.000 0.000 3/39930 720.0 4.783 4.783 4.908 0.000 -0.000 0.000 3/39930 730.0 4.714 4.714 4.837 0.000 -0.000 0.000 3/39930 740.0 4.648 4.648 4.769 0.000 -0.000 0.000 3/39930 750.0 4.584 4.584 4.703 0.000 -0.000 0.000 3/39930 760.0 4.521 4.521 4.638 0.000 -0.000 0.000 3/39930 770.0 4.460 4.460 4.576 0.000 -0.000 0.000 3/39930 780.0 4.401 4.401 4.515 0.000 -0.000 0.000 3/39930 790.0 4.344 4.344 4.455 0.000 -0.000 0.000 3/39930 800.0 4.287 4.287 4.397 0.000 -0.000 0.000 3/39930 810.0 4.233 4.233 4.341 0.000 -0.000 0.000 3/39930 820.0 4.179 4.179 4.286 0.000 -0.000 0.000 3/39930 830.0 4.128 4.128 4.233 0.000 -0.000 0.000 3/39930 840.0 4.077 4.077 4.181 0.000 -0.000 0.000 3/39930 850.0 4.028 4.028 4.130 0.000 -0.000 0.000 3/39930 860.0 3.979 3.979 4.080 0.000 -0.000 0.000 3/39930 870.0 3.932 3.932 4.032 0.000 -0.000 0.000 3/39930 880.0 3.886 3.886 3.984 0.000 -0.000 0.000 3/39930 890.0 3.842 3.842 3.938 0.000 -0.000 0.000 3/39930 900.0 3.798 3.798 3.893 0.000 -0.000 0.000 3/39930 910.0 3.755 3.755 3.849 0.000 -0.000 0.000 3/39930 920.0 3.713 3.713 3.806 0.000 -0.000 0.000 3/39930 930.0 3.672 3.672 3.764 0.000 -0.000 0.000 3/39930 940.0 3.632 3.632 3.723 0.000 -0.000 0.000 3/39930 950.0 3.593 3.593 3.683 0.000 -0.000 0.000 3/39930 960.0 3.555 3.555 3.643 0.000 -0.000 0.000 3/39930 970.0 3.517 3.517 3.605 0.000 -0.000 0.000 3/39930 980.0 3.481 3.481 3.567 0.000 -0.000 0.000 3/39930 990.0 3.445 3.445 3.530 0.000 -0.000 0.000 3/39930 1000.0 3.409 3.409 3.494 0.000 -0.000 0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:42:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|