----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:55:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 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 3.360056712925930 1.939929647700191 6.024062279999994 b -3.360056712925923 1.939929647700191 6.024062279999994 c 0.000000000000004 -3.879859295400388 6.024062279999994 Atomic positions (fractional): *1 S 0.25000000000000 0.94770648742119 0.55229351257881 32.065 2 S 0.55229351257881 0.25000000000000 0.94770648742119 32.065 3 S 0.94770648742119 0.55229351257882 0.25000000000000 32.065 4 S 0.75000000000000 0.05229351257882 0.44770648742118 32.065 5 S 0.05229351257881 0.44770648742118 0.75000000000000 32.065 6 S 0.44770648742118 0.75000000000000 0.05229351257881 32.065 *7 Tm 0.15039137200834 0.15039137200834 0.15039137200834 168.934 8 Tm 0.34960862799166 0.34960862799166 0.34960862799166 168.934 9 Tm 0.84960862799166 0.84960862799166 0.84960862799166 168.934 10 Tm 0.65039137200834 0.65039137200834 0.65039137200834 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.720113425851854 0.000000000000000 0.000000000000000 b -3.360056712925927 5.819788943100579 0.000000000000000 c 0.000000000000000 0.000000000000000 18.072186840000001 Atomic positions (fractional): *1 S 0.00000000000000 0.69770648742119 0.25000000000000 32.065 > 1 2 S 0.30229351257881 0.30229351257881 0.25000000000000 32.065 > 2 3 S 0.69770648742119 0.00000000000000 0.25000000000000 32.065 > 3 4 S 0.66666666666667 0.63562684591215 0.08333333333333 32.065 > 4 5 S 0.96896017924548 0.33333333333333 0.08333333333333 32.065 > 5 6 S 0.36437315408785 0.03103982075452 0.08333333333333 32.065 > 6 7 S 0.66666666666667 0.03103982075452 0.58333333333333 32.065 > 1 8 S 0.96896017924548 0.63562684591215 0.58333333333333 32.065 > 2 9 S 0.36437315408785 0.33333333333333 0.58333333333333 32.065 > 3 10 S 0.33333333333333 0.96896017924548 0.41666666666667 32.065 > 4 11 S 0.63562684591215 0.66666666666667 0.41666666666667 32.065 > 5 12 S 0.03103982075452 0.36437315408785 0.41666666666667 32.065 > 6 13 S 0.33333333333333 0.36437315408785 0.91666666666667 32.065 > 1 14 S 0.63562684591215 0.96896017924548 0.91666666666667 32.065 > 2 15 S 0.03103982075452 0.66666666666667 0.91666666666667 32.065 > 3 16 S 0.00000000000000 0.30229351257882 0.75000000000000 32.065 > 4 17 S 0.30229351257881 0.00000000000000 0.75000000000000 32.065 > 5 18 S 0.69770648742118 0.69770648742119 0.75000000000000 32.065 > 6 *19 Tm 0.00000000000000 0.00000000000000 0.15039137200834 168.934 > 7 20 Tm 0.33333333333333 0.66666666666667 0.01627529465832 168.934 > 8 21 Tm 0.66666666666667 0.33333333333333 0.18294196132499 168.934 > 9 22 Tm 0.33333333333333 0.66666666666667 0.31705803867501 168.934 > 10 23 Tm 0.66666666666667 0.33333333333333 0.48372470534168 168.934 > 7 24 Tm 0.00000000000000 0.00000000000000 0.34960862799166 168.934 > 8 25 Tm 0.33333333333333 0.66666666666667 0.51627529465832 168.934 > 9 26 Tm 0.00000000000000 0.00000000000000 0.65039137200834 168.934 > 10 27 Tm 0.33333333333333 0.66666666666667 0.81705803867501 168.934 > 7 28 Tm 0.66666666666667 0.33333333333333 0.68294196132499 168.934 > 8 29 Tm 0.00000000000000 0.00000000000000 0.84960862799166 168.934 > 9 30 Tm 0.66666666666667 0.33333333333333 0.98372470534168 168.934 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.440226851703708 0.000000000000000 0.000000000000000 b -6.720113425851854 11.639577886201158 0.000000000000000 c 0.000000000000000 0.000000000000000 18.072186840000001 Atomic positions (fractional): *1 S 0.00000000000000 0.34885324371059 0.25000000000000 32.065 > 1 2 S 0.50000000000000 0.34885324371059 0.25000000000000 32.065 > 1 3 S 0.00000000000000 0.84885324371059 0.25000000000000 32.065 > 1 4 S 0.50000000000000 0.84885324371059 0.25000000000000 32.065 > 1 5 S 0.15114675628941 0.15114675628941 0.25000000000000 32.065 > 2 6 S 0.65114675628941 0.15114675628941 0.25000000000000 32.065 > 2 7 S 0.15114675628941 0.65114675628941 0.25000000000000 32.065 > 2 8 S 0.65114675628941 0.65114675628941 0.25000000000000 32.065 > 2 9 S 0.34885324371059 0.00000000000000 0.25000000000000 32.065 > 3 10 S 0.84885324371059 0.00000000000000 0.25000000000000 32.065 > 3 11 S 0.34885324371059 0.50000000000000 0.25000000000000 32.065 > 3 12 S 0.84885324371059 0.50000000000000 0.25000000000000 32.065 > 3 13 S 0.33333333333333 0.31781342295607 0.08333333333333 32.065 > 4 14 S 0.83333333333333 0.31781342295607 0.08333333333333 32.065 > 4 15 S 0.33333333333333 0.81781342295607 0.08333333333333 32.065 > 4 16 S 0.83333333333333 0.81781342295607 0.08333333333333 32.065 > 4 17 S 0.48448008962274 0.16666666666667 0.08333333333333 32.065 > 5 18 S 0.98448008962274 0.16666666666667 0.08333333333333 32.065 > 5 19 S 0.48448008962274 0.66666666666667 0.08333333333333 32.065 > 5 20 S 0.98448008962274 0.66666666666667 0.08333333333333 32.065 > 5 21 S 0.18218657704393 0.01551991037726 0.08333333333333 32.065 > 6 22 S 0.68218657704393 0.01551991037726 0.08333333333333 32.065 > 6 23 S 0.18218657704393 0.51551991037726 0.08333333333333 32.065 > 6 24 S 0.68218657704393 0.51551991037726 0.08333333333333 32.065 > 6 25 S 0.33333333333333 0.01551991037726 0.58333333333333 32.065 > 1 26 S 0.83333333333333 0.01551991037726 0.58333333333333 32.065 > 1 27 S 0.33333333333333 0.51551991037726 0.58333333333333 32.065 > 1 28 S 0.83333333333333 0.51551991037726 0.58333333333333 32.065 > 1 29 S 0.48448008962274 0.31781342295607 0.58333333333333 32.065 > 2 30 S 0.98448008962274 0.31781342295607 0.58333333333333 32.065 > 2 31 S 0.48448008962274 0.81781342295607 0.58333333333333 32.065 > 2 32 S 0.98448008962274 0.81781342295607 0.58333333333333 32.065 > 2 33 S 0.18218657704393 0.16666666666667 0.58333333333333 32.065 > 3 34 S 0.68218657704393 0.16666666666667 0.58333333333333 32.065 > 3 35 S 0.18218657704393 0.66666666666667 0.58333333333333 32.065 > 3 36 S 0.68218657704393 0.66666666666667 0.58333333333333 32.065 > 3 37 S 0.16666666666667 0.48448008962274 0.41666666666667 32.065 > 4 38 S 0.66666666666667 0.48448008962274 0.41666666666667 32.065 > 4 39 S 0.16666666666667 0.98448008962274 0.41666666666667 32.065 > 4 40 S 0.66666666666667 0.98448008962274 0.41666666666667 32.065 > 4 41 S 0.31781342295607 0.33333333333333 0.41666666666667 32.065 > 5 42 S 0.81781342295607 0.33333333333333 0.41666666666667 32.065 > 5 43 S 0.31781342295607 0.83333333333333 0.41666666666667 32.065 > 5 44 S 0.81781342295607 0.83333333333333 0.41666666666667 32.065 > 5 45 S 0.01551991037726 0.18218657704393 0.41666666666667 32.065 > 6 46 S 0.51551991037726 0.18218657704393 0.41666666666667 32.065 > 6 47 S 0.01551991037726 0.68218657704393 0.41666666666667 32.065 > 6 48 S 0.51551991037726 0.68218657704393 0.41666666666667 32.065 > 6 49 S 0.16666666666667 0.18218657704393 0.91666666666667 32.065 > 1 50 S 0.66666666666667 0.18218657704393 0.91666666666667 32.065 > 1 51 S 0.16666666666667 0.68218657704393 0.91666666666667 32.065 > 1 52 S 0.66666666666667 0.68218657704393 0.91666666666667 32.065 > 1 53 S 0.31781342295607 0.48448008962274 0.91666666666667 32.065 > 2 54 S 0.81781342295607 0.48448008962274 0.91666666666667 32.065 > 2 55 S 0.31781342295607 0.98448008962274 0.91666666666667 32.065 > 2 56 S 0.81781342295607 0.98448008962274 0.91666666666667 32.065 > 2 57 S 0.01551991037726 0.33333333333333 0.91666666666667 32.065 > 3 58 S 0.51551991037726 0.33333333333333 0.91666666666667 32.065 > 3 59 S 0.01551991037726 0.83333333333333 0.91666666666667 32.065 > 3 60 S 0.51551991037726 0.83333333333333 0.91666666666667 32.065 > 3 61 S 0.00000000000000 0.15114675628941 0.75000000000000 32.065 > 4 62 S 0.50000000000000 0.15114675628941 0.75000000000000 32.065 > 4 63 S 0.00000000000000 0.65114675628941 0.75000000000000 32.065 > 4 64 S 0.50000000000000 0.65114675628941 0.75000000000000 32.065 > 4 65 S 0.15114675628941 0.00000000000000 0.75000000000000 32.065 > 5 66 S 0.65114675628941 0.00000000000000 0.75000000000000 32.065 > 5 67 S 0.15114675628941 0.50000000000000 0.75000000000000 32.065 > 5 68 S 0.65114675628941 0.50000000000000 0.75000000000000 32.065 > 5 69 S 0.34885324371059 0.34885324371059 0.75000000000000 32.065 > 6 70 S 0.84885324371059 0.34885324371059 0.75000000000000 32.065 > 6 71 S 0.34885324371059 0.84885324371059 0.75000000000000 32.065 > 6 72 S 0.84885324371059 0.84885324371059 0.75000000000000 32.065 > 6 *73 Tm 0.00000000000000 0.00000000000000 0.15039137200834 168.934 > 7 74 Tm 0.50000000000000 0.00000000000000 0.15039137200834 168.934 > 7 75 Tm 0.00000000000000 0.50000000000000 0.15039137200834 168.934 > 7 76 Tm 0.50000000000000 0.50000000000000 0.15039137200834 168.934 > 7 77 Tm 0.16666666666667 0.33333333333333 0.01627529465832 168.934 > 8 78 Tm 0.66666666666667 0.33333333333333 0.01627529465832 168.934 > 8 79 Tm 0.16666666666667 0.83333333333333 0.01627529465832 168.934 > 8 80 Tm 0.66666666666667 0.83333333333333 0.01627529465832 168.934 > 8 81 Tm 0.33333333333333 0.16666666666667 0.18294196132499 168.934 > 9 82 Tm 0.83333333333333 0.16666666666667 0.18294196132499 168.934 > 9 83 Tm 0.33333333333333 0.66666666666667 0.18294196132499 168.934 > 9 84 Tm 0.83333333333333 0.66666666666667 0.18294196132499 168.934 > 9 85 Tm 0.16666666666667 0.33333333333333 0.31705803867501 168.934 > 10 86 Tm 0.66666666666667 0.33333333333333 0.31705803867501 168.934 > 10 87 Tm 0.16666666666667 0.83333333333333 0.31705803867501 168.934 > 10 88 Tm 0.66666666666667 0.83333333333333 0.31705803867501 168.934 > 10 89 Tm 0.33333333333333 0.16666666666667 0.48372470534168 168.934 > 7 90 Tm 0.83333333333333 0.16666666666667 0.48372470534168 168.934 > 7 91 Tm 0.33333333333333 0.66666666666667 0.48372470534168 168.934 > 7 92 Tm 0.83333333333333 0.66666666666667 0.48372470534168 168.934 > 7 93 Tm 0.00000000000000 0.00000000000000 0.34960862799166 168.934 > 8 94 Tm 0.50000000000000 0.00000000000000 0.34960862799166 168.934 > 8 95 Tm 0.00000000000000 0.50000000000000 0.34960862799166 168.934 > 8 96 Tm 0.50000000000000 0.50000000000000 0.34960862799166 168.934 > 8 97 Tm 0.16666666666667 0.33333333333333 0.51627529465832 168.934 > 9 98 Tm 0.66666666666667 0.33333333333333 0.51627529465832 168.934 > 9 99 Tm 0.16666666666667 0.83333333333333 0.51627529465832 168.934 > 9 100 Tm 0.66666666666667 0.83333333333333 0.51627529465832 168.934 > 9 101 Tm 0.00000000000000 0.00000000000000 0.65039137200834 168.934 > 10 102 Tm 0.50000000000000 0.00000000000000 0.65039137200834 168.934 > 10 103 Tm 0.00000000000000 0.50000000000000 0.65039137200834 168.934 > 10 104 Tm 0.50000000000000 0.50000000000000 0.65039137200834 168.934 > 10 105 Tm 0.16666666666667 0.33333333333333 0.81705803867501 168.934 > 7 106 Tm 0.66666666666667 0.33333333333333 0.81705803867501 168.934 > 7 107 Tm 0.16666666666667 0.83333333333333 0.81705803867501 168.934 > 7 108 Tm 0.66666666666667 0.83333333333333 0.81705803867501 168.934 > 7 109 Tm 0.33333333333333 0.16666666666667 0.68294196132499 168.934 > 8 110 Tm 0.83333333333333 0.16666666666667 0.68294196132499 168.934 > 8 111 Tm 0.33333333333333 0.66666666666667 0.68294196132499 168.934 > 8 112 Tm 0.83333333333333 0.66666666666667 0.68294196132499 168.934 > 8 113 Tm 0.00000000000000 0.00000000000000 0.84960862799166 168.934 > 9 114 Tm 0.50000000000000 0.00000000000000 0.84960862799166 168.934 > 9 115 Tm 0.00000000000000 0.50000000000000 0.84960862799166 168.934 > 9 116 Tm 0.50000000000000 0.50000000000000 0.84960862799166 168.934 > 9 117 Tm 0.33333333333333 0.16666666666667 0.98372470534168 168.934 > 10 118 Tm 0.83333333333333 0.16666666666667 0.98372470534168 168.934 > 10 119 Tm 0.33333333333333 0.66666666666667 0.98372470534168 168.934 > 10 120 Tm 0.83333333333333 0.66666666666667 0.98372470534168 168.934 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4978126 0.0000000 0.0000000 0.0000000 6.4978126 0.0000000 0.0000000 0.0000000 6.4007668 -------------------------- Born effective charges -------------------------- 1 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 2 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 3 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 4 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 5 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 6 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 7 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 8 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 9 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 10 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 ---------------------------------------------------------------------------- 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: 251 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: 0.428 Solver_block: 160 / 160 - Time: 0.301 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.745 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 251 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 (yy) -0.00000000 (yy) 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 00:55:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:55:43]------------------------- 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 3.360056712925930 1.939929647700191 6.024062279999994 b -3.360056712925923 1.939929647700191 6.024062279999994 c 0.000000000000004 -3.879859295400388 6.024062279999994 Atomic positions (fractional): 1 S 0.25000000000000 0.94770648742119 0.55229351257881 32.065 2 S 0.55229351257881 0.25000000000000 0.94770648742119 32.065 3 S 0.94770648742119 0.55229351257882 0.25000000000000 32.065 4 S 0.75000000000000 0.05229351257882 0.44770648742118 32.065 5 S 0.05229351257881 0.44770648742118 0.75000000000000 32.065 6 S 0.44770648742118 0.75000000000000 0.05229351257881 32.065 7 Tm 0.15039137200834 0.15039137200834 0.15039137200834 168.934 8 Tm 0.34960862799166 0.34960862799166 0.34960862799166 168.934 9 Tm 0.84960862799166 0.84960862799166 0.84960862799166 168.934 10 Tm 0.65039137200834 0.65039137200834 0.65039137200834 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.440226851703708 0.000000000000000 0.000000000000000 b -6.720113425851854 11.639577886201158 0.000000000000000 c 0.000000000000000 0.000000000000000 18.072186840000001 Atomic positions (fractional): 1 S 0.00000000000000 0.34885324371059 0.25000000000000 32.065 > 1 2 S 0.50000000000000 0.34885324371059 0.25000000000000 32.065 > 1 3 S 0.00000000000000 0.84885324371059 0.25000000000000 32.065 > 1 4 S 0.50000000000000 0.84885324371059 0.25000000000000 32.065 > 1 5 S 0.15114675628941 0.15114675628941 0.25000000000000 32.065 > 5 6 S 0.65114675628941 0.15114675628941 0.25000000000000 32.065 > 5 7 S 0.15114675628941 0.65114675628941 0.25000000000000 32.065 > 5 8 S 0.65114675628941 0.65114675628941 0.25000000000000 32.065 > 5 9 S 0.34885324371059 0.00000000000000 0.25000000000000 32.065 > 9 10 S 0.84885324371059 0.00000000000000 0.25000000000000 32.065 > 9 11 S 0.34885324371059 0.50000000000000 0.25000000000000 32.065 > 9 12 S 0.84885324371059 0.50000000000000 0.25000000000000 32.065 > 9 13 S 0.33333333333333 0.31781342295607 0.08333333333333 32.065 > 13 14 S 0.83333333333333 0.31781342295607 0.08333333333333 32.065 > 13 15 S 0.33333333333333 0.81781342295607 0.08333333333333 32.065 > 13 16 S 0.83333333333333 0.81781342295607 0.08333333333333 32.065 > 13 17 S 0.48448008962274 0.16666666666667 0.08333333333333 32.065 > 17 18 S 0.98448008962274 0.16666666666667 0.08333333333333 32.065 > 17 19 S 0.48448008962274 0.66666666666667 0.08333333333333 32.065 > 17 20 S 0.98448008962274 0.66666666666667 0.08333333333333 32.065 > 17 21 S 0.18218657704393 0.01551991037726 0.08333333333333 32.065 > 21 22 S 0.68218657704393 0.01551991037726 0.08333333333333 32.065 > 21 23 S 0.18218657704393 0.51551991037726 0.08333333333333 32.065 > 21 24 S 0.68218657704393 0.51551991037726 0.08333333333333 32.065 > 21 25 S 0.33333333333333 0.01551991037726 0.58333333333333 32.065 > 1 26 S 0.83333333333333 0.01551991037726 0.58333333333333 32.065 > 1 27 S 0.33333333333333 0.51551991037726 0.58333333333333 32.065 > 1 28 S 0.83333333333333 0.51551991037726 0.58333333333333 32.065 > 1 29 S 0.48448008962274 0.31781342295607 0.58333333333333 32.065 > 5 30 S 0.98448008962274 0.31781342295607 0.58333333333333 32.065 > 5 31 S 0.48448008962274 0.81781342295607 0.58333333333333 32.065 > 5 32 S 0.98448008962274 0.81781342295607 0.58333333333333 32.065 > 5 33 S 0.18218657704393 0.16666666666667 0.58333333333333 32.065 > 9 34 S 0.68218657704393 0.16666666666667 0.58333333333333 32.065 > 9 35 S 0.18218657704393 0.66666666666667 0.58333333333333 32.065 > 9 36 S 0.68218657704393 0.66666666666667 0.58333333333333 32.065 > 9 37 S 0.16666666666667 0.48448008962274 0.41666666666667 32.065 > 13 38 S 0.66666666666667 0.48448008962274 0.41666666666667 32.065 > 13 39 S 0.16666666666667 0.98448008962274 0.41666666666667 32.065 > 13 40 S 0.66666666666667 0.98448008962274 0.41666666666667 32.065 > 13 41 S 0.31781342295607 0.33333333333333 0.41666666666667 32.065 > 17 42 S 0.81781342295607 0.33333333333333 0.41666666666667 32.065 > 17 43 S 0.31781342295607 0.83333333333333 0.41666666666667 32.065 > 17 44 S 0.81781342295607 0.83333333333333 0.41666666666667 32.065 > 17 45 S 0.01551991037726 0.18218657704393 0.41666666666667 32.065 > 21 46 S 0.51551991037726 0.18218657704393 0.41666666666667 32.065 > 21 47 S 0.01551991037726 0.68218657704393 0.41666666666667 32.065 > 21 48 S 0.51551991037726 0.68218657704393 0.41666666666667 32.065 > 21 49 S 0.16666666666667 0.18218657704393 0.91666666666667 32.065 > 1 50 S 0.66666666666667 0.18218657704393 0.91666666666667 32.065 > 1 51 S 0.16666666666667 0.68218657704393 0.91666666666667 32.065 > 1 52 S 0.66666666666667 0.68218657704393 0.91666666666667 32.065 > 1 53 S 0.31781342295607 0.48448008962274 0.91666666666667 32.065 > 5 54 S 0.81781342295607 0.48448008962274 0.91666666666667 32.065 > 5 55 S 0.31781342295607 0.98448008962274 0.91666666666667 32.065 > 5 56 S 0.81781342295607 0.98448008962274 0.91666666666667 32.065 > 5 57 S 0.01551991037726 0.33333333333333 0.91666666666667 32.065 > 9 58 S 0.51551991037726 0.33333333333333 0.91666666666667 32.065 > 9 59 S 0.01551991037726 0.83333333333333 0.91666666666667 32.065 > 9 60 S 0.51551991037726 0.83333333333333 0.91666666666667 32.065 > 9 61 S 0.00000000000000 0.15114675628941 0.75000000000000 32.065 > 13 62 S 0.50000000000000 0.15114675628941 0.75000000000000 32.065 > 13 63 S 0.00000000000000 0.65114675628941 0.75000000000000 32.065 > 13 64 S 0.50000000000000 0.65114675628941 0.75000000000000 32.065 > 13 65 S 0.15114675628941 0.00000000000000 0.75000000000000 32.065 > 17 66 S 0.65114675628941 0.00000000000000 0.75000000000000 32.065 > 17 67 S 0.15114675628941 0.50000000000000 0.75000000000000 32.065 > 17 68 S 0.65114675628941 0.50000000000000 0.75000000000000 32.065 > 17 69 S 0.34885324371059 0.34885324371059 0.75000000000000 32.065 > 21 70 S 0.84885324371059 0.34885324371059 0.75000000000000 32.065 > 21 71 S 0.34885324371059 0.84885324371059 0.75000000000000 32.065 > 21 72 S 0.84885324371059 0.84885324371059 0.75000000000000 32.065 > 21 73 Tm 0.00000000000000 0.00000000000000 0.15039137200834 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.15039137200834 168.934 > 73 75 Tm 0.00000000000000 0.50000000000000 0.15039137200834 168.934 > 73 76 Tm 0.50000000000000 0.50000000000000 0.15039137200834 168.934 > 73 77 Tm 0.16666666666667 0.33333333333333 0.01627529465832 168.934 > 77 78 Tm 0.66666666666667 0.33333333333333 0.01627529465832 168.934 > 77 79 Tm 0.16666666666667 0.83333333333333 0.01627529465832 168.934 > 77 80 Tm 0.66666666666667 0.83333333333333 0.01627529465832 168.934 > 77 81 Tm 0.33333333333333 0.16666666666667 0.18294196132499 168.934 > 81 82 Tm 0.83333333333333 0.16666666666667 0.18294196132499 168.934 > 81 83 Tm 0.33333333333333 0.66666666666667 0.18294196132499 168.934 > 81 84 Tm 0.83333333333333 0.66666666666667 0.18294196132499 168.934 > 81 85 Tm 0.16666666666667 0.33333333333333 0.31705803867501 168.934 > 85 86 Tm 0.66666666666667 0.33333333333333 0.31705803867501 168.934 > 85 87 Tm 0.16666666666667 0.83333333333333 0.31705803867501 168.934 > 85 88 Tm 0.66666666666667 0.83333333333333 0.31705803867501 168.934 > 85 89 Tm 0.33333333333333 0.16666666666667 0.48372470534168 168.934 > 73 90 Tm 0.83333333333333 0.16666666666667 0.48372470534168 168.934 > 73 91 Tm 0.33333333333333 0.66666666666667 0.48372470534168 168.934 > 73 92 Tm 0.83333333333333 0.66666666666667 0.48372470534168 168.934 > 73 93 Tm 0.00000000000000 0.00000000000000 0.34960862799166 168.934 > 77 94 Tm 0.50000000000000 0.00000000000000 0.34960862799166 168.934 > 77 95 Tm 0.00000000000000 0.50000000000000 0.34960862799166 168.934 > 77 96 Tm 0.50000000000000 0.50000000000000 0.34960862799166 168.934 > 77 97 Tm 0.16666666666667 0.33333333333333 0.51627529465832 168.934 > 81 98 Tm 0.66666666666667 0.33333333333333 0.51627529465832 168.934 > 81 99 Tm 0.16666666666667 0.83333333333333 0.51627529465832 168.934 > 81 100 Tm 0.66666666666667 0.83333333333333 0.51627529465832 168.934 > 81 101 Tm 0.00000000000000 0.00000000000000 0.65039137200834 168.934 > 85 102 Tm 0.50000000000000 0.00000000000000 0.65039137200834 168.934 > 85 103 Tm 0.00000000000000 0.50000000000000 0.65039137200834 168.934 > 85 104 Tm 0.50000000000000 0.50000000000000 0.65039137200834 168.934 > 85 105 Tm 0.16666666666667 0.33333333333333 0.81705803867501 168.934 > 73 106 Tm 0.66666666666667 0.33333333333333 0.81705803867501 168.934 > 73 107 Tm 0.16666666666667 0.83333333333333 0.81705803867501 168.934 > 73 108 Tm 0.66666666666667 0.83333333333333 0.81705803867501 168.934 > 73 109 Tm 0.33333333333333 0.16666666666667 0.68294196132499 168.934 > 77 110 Tm 0.83333333333333 0.16666666666667 0.68294196132499 168.934 > 77 111 Tm 0.33333333333333 0.66666666666667 0.68294196132499 168.934 > 77 112 Tm 0.83333333333333 0.66666666666667 0.68294196132499 168.934 > 77 113 Tm 0.00000000000000 0.00000000000000 0.84960862799166 168.934 > 81 114 Tm 0.50000000000000 0.00000000000000 0.84960862799166 168.934 > 81 115 Tm 0.00000000000000 0.50000000000000 0.84960862799166 168.934 > 81 116 Tm 0.50000000000000 0.50000000000000 0.84960862799166 168.934 > 81 117 Tm 0.33333333333333 0.16666666666667 0.98372470534168 168.934 > 85 118 Tm 0.83333333333333 0.16666666666667 0.98372470534168 168.934 > 85 119 Tm 0.33333333333333 0.66666666666667 0.98372470534168 168.934 > 85 120 Tm 0.83333333333333 0.66666666666667 0.98372470534168 168.934 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4978126 0.0000000 0.0000000 0.0000000 6.4978126 0.0000000 0.0000000 0.0000000 6.4007668 -------------------------- Born effective charges -------------------------- 1 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 2 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 3 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 4 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 5 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 6 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 7 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 8 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 9 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 10 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 ---------------------------------------------------------------------------- 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[ 73, 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: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (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 00:55:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:55:50]------------------------- 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 3.360056712925930 1.939929647700191 6.024062279999994 b -3.360056712925923 1.939929647700191 6.024062279999994 c 0.000000000000004 -3.879859295400388 6.024062279999994 Atomic positions (fractional): 1 S 0.25000000000000 0.94770648742119 0.55229351257881 32.065 2 S 0.55229351257881 0.25000000000000 0.94770648742119 32.065 3 S 0.94770648742119 0.55229351257882 0.25000000000000 32.065 4 S 0.75000000000000 0.05229351257882 0.44770648742118 32.065 5 S 0.05229351257881 0.44770648742118 0.75000000000000 32.065 6 S 0.44770648742118 0.75000000000000 0.05229351257881 32.065 7 Tm 0.15039137200834 0.15039137200834 0.15039137200834 168.934 8 Tm 0.34960862799166 0.34960862799166 0.34960862799166 168.934 9 Tm 0.84960862799166 0.84960862799166 0.84960862799166 168.934 10 Tm 0.65039137200834 0.65039137200834 0.65039137200834 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.440226851703708 0.000000000000000 0.000000000000000 b -6.720113425851854 11.639577886201158 0.000000000000000 c 0.000000000000000 0.000000000000000 18.072186840000001 Atomic positions (fractional): 1 S 0.00000000000000 0.34885324371059 0.25000000000000 32.065 > 1 2 S 0.50000000000000 0.34885324371059 0.25000000000000 32.065 > 1 3 S 0.00000000000000 0.84885324371059 0.25000000000000 32.065 > 1 4 S 0.50000000000000 0.84885324371059 0.25000000000000 32.065 > 1 5 S 0.15114675628941 0.15114675628941 0.25000000000000 32.065 > 5 6 S 0.65114675628941 0.15114675628941 0.25000000000000 32.065 > 5 7 S 0.15114675628941 0.65114675628941 0.25000000000000 32.065 > 5 8 S 0.65114675628941 0.65114675628941 0.25000000000000 32.065 > 5 9 S 0.34885324371059 0.00000000000000 0.25000000000000 32.065 > 9 10 S 0.84885324371059 0.00000000000000 0.25000000000000 32.065 > 9 11 S 0.34885324371059 0.50000000000000 0.25000000000000 32.065 > 9 12 S 0.84885324371059 0.50000000000000 0.25000000000000 32.065 > 9 13 S 0.33333333333333 0.31781342295607 0.08333333333333 32.065 > 13 14 S 0.83333333333333 0.31781342295607 0.08333333333333 32.065 > 13 15 S 0.33333333333333 0.81781342295607 0.08333333333333 32.065 > 13 16 S 0.83333333333333 0.81781342295607 0.08333333333333 32.065 > 13 17 S 0.48448008962274 0.16666666666667 0.08333333333333 32.065 > 17 18 S 0.98448008962274 0.16666666666667 0.08333333333333 32.065 > 17 19 S 0.48448008962274 0.66666666666667 0.08333333333333 32.065 > 17 20 S 0.98448008962274 0.66666666666667 0.08333333333333 32.065 > 17 21 S 0.18218657704393 0.01551991037726 0.08333333333333 32.065 > 21 22 S 0.68218657704393 0.01551991037726 0.08333333333333 32.065 > 21 23 S 0.18218657704393 0.51551991037726 0.08333333333333 32.065 > 21 24 S 0.68218657704393 0.51551991037726 0.08333333333333 32.065 > 21 25 S 0.33333333333333 0.01551991037726 0.58333333333333 32.065 > 1 26 S 0.83333333333333 0.01551991037726 0.58333333333333 32.065 > 1 27 S 0.33333333333333 0.51551991037726 0.58333333333333 32.065 > 1 28 S 0.83333333333333 0.51551991037726 0.58333333333333 32.065 > 1 29 S 0.48448008962274 0.31781342295607 0.58333333333333 32.065 > 5 30 S 0.98448008962274 0.31781342295607 0.58333333333333 32.065 > 5 31 S 0.48448008962274 0.81781342295607 0.58333333333333 32.065 > 5 32 S 0.98448008962274 0.81781342295607 0.58333333333333 32.065 > 5 33 S 0.18218657704393 0.16666666666667 0.58333333333333 32.065 > 9 34 S 0.68218657704393 0.16666666666667 0.58333333333333 32.065 > 9 35 S 0.18218657704393 0.66666666666667 0.58333333333333 32.065 > 9 36 S 0.68218657704393 0.66666666666667 0.58333333333333 32.065 > 9 37 S 0.16666666666667 0.48448008962274 0.41666666666667 32.065 > 13 38 S 0.66666666666667 0.48448008962274 0.41666666666667 32.065 > 13 39 S 0.16666666666667 0.98448008962274 0.41666666666667 32.065 > 13 40 S 0.66666666666667 0.98448008962274 0.41666666666667 32.065 > 13 41 S 0.31781342295607 0.33333333333333 0.41666666666667 32.065 > 17 42 S 0.81781342295607 0.33333333333333 0.41666666666667 32.065 > 17 43 S 0.31781342295607 0.83333333333333 0.41666666666667 32.065 > 17 44 S 0.81781342295607 0.83333333333333 0.41666666666667 32.065 > 17 45 S 0.01551991037726 0.18218657704393 0.41666666666667 32.065 > 21 46 S 0.51551991037726 0.18218657704393 0.41666666666667 32.065 > 21 47 S 0.01551991037726 0.68218657704393 0.41666666666667 32.065 > 21 48 S 0.51551991037726 0.68218657704393 0.41666666666667 32.065 > 21 49 S 0.16666666666667 0.18218657704393 0.91666666666667 32.065 > 1 50 S 0.66666666666667 0.18218657704393 0.91666666666667 32.065 > 1 51 S 0.16666666666667 0.68218657704393 0.91666666666667 32.065 > 1 52 S 0.66666666666667 0.68218657704393 0.91666666666667 32.065 > 1 53 S 0.31781342295607 0.48448008962274 0.91666666666667 32.065 > 5 54 S 0.81781342295607 0.48448008962274 0.91666666666667 32.065 > 5 55 S 0.31781342295607 0.98448008962274 0.91666666666667 32.065 > 5 56 S 0.81781342295607 0.98448008962274 0.91666666666667 32.065 > 5 57 S 0.01551991037726 0.33333333333333 0.91666666666667 32.065 > 9 58 S 0.51551991037726 0.33333333333333 0.91666666666667 32.065 > 9 59 S 0.01551991037726 0.83333333333333 0.91666666666667 32.065 > 9 60 S 0.51551991037726 0.83333333333333 0.91666666666667 32.065 > 9 61 S 0.00000000000000 0.15114675628941 0.75000000000000 32.065 > 13 62 S 0.50000000000000 0.15114675628941 0.75000000000000 32.065 > 13 63 S 0.00000000000000 0.65114675628941 0.75000000000000 32.065 > 13 64 S 0.50000000000000 0.65114675628941 0.75000000000000 32.065 > 13 65 S 0.15114675628941 0.00000000000000 0.75000000000000 32.065 > 17 66 S 0.65114675628941 0.00000000000000 0.75000000000000 32.065 > 17 67 S 0.15114675628941 0.50000000000000 0.75000000000000 32.065 > 17 68 S 0.65114675628941 0.50000000000000 0.75000000000000 32.065 > 17 69 S 0.34885324371059 0.34885324371059 0.75000000000000 32.065 > 21 70 S 0.84885324371059 0.34885324371059 0.75000000000000 32.065 > 21 71 S 0.34885324371059 0.84885324371059 0.75000000000000 32.065 > 21 72 S 0.84885324371059 0.84885324371059 0.75000000000000 32.065 > 21 73 Tm 0.00000000000000 0.00000000000000 0.15039137200834 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.15039137200834 168.934 > 73 75 Tm 0.00000000000000 0.50000000000000 0.15039137200834 168.934 > 73 76 Tm 0.50000000000000 0.50000000000000 0.15039137200834 168.934 > 73 77 Tm 0.16666666666667 0.33333333333333 0.01627529465832 168.934 > 77 78 Tm 0.66666666666667 0.33333333333333 0.01627529465832 168.934 > 77 79 Tm 0.16666666666667 0.83333333333333 0.01627529465832 168.934 > 77 80 Tm 0.66666666666667 0.83333333333333 0.01627529465832 168.934 > 77 81 Tm 0.33333333333333 0.16666666666667 0.18294196132499 168.934 > 81 82 Tm 0.83333333333333 0.16666666666667 0.18294196132499 168.934 > 81 83 Tm 0.33333333333333 0.66666666666667 0.18294196132499 168.934 > 81 84 Tm 0.83333333333333 0.66666666666667 0.18294196132499 168.934 > 81 85 Tm 0.16666666666667 0.33333333333333 0.31705803867501 168.934 > 85 86 Tm 0.66666666666667 0.33333333333333 0.31705803867501 168.934 > 85 87 Tm 0.16666666666667 0.83333333333333 0.31705803867501 168.934 > 85 88 Tm 0.66666666666667 0.83333333333333 0.31705803867501 168.934 > 85 89 Tm 0.33333333333333 0.16666666666667 0.48372470534168 168.934 > 73 90 Tm 0.83333333333333 0.16666666666667 0.48372470534168 168.934 > 73 91 Tm 0.33333333333333 0.66666666666667 0.48372470534168 168.934 > 73 92 Tm 0.83333333333333 0.66666666666667 0.48372470534168 168.934 > 73 93 Tm 0.00000000000000 0.00000000000000 0.34960862799166 168.934 > 77 94 Tm 0.50000000000000 0.00000000000000 0.34960862799166 168.934 > 77 95 Tm 0.00000000000000 0.50000000000000 0.34960862799166 168.934 > 77 96 Tm 0.50000000000000 0.50000000000000 0.34960862799166 168.934 > 77 97 Tm 0.16666666666667 0.33333333333333 0.51627529465832 168.934 > 81 98 Tm 0.66666666666667 0.33333333333333 0.51627529465832 168.934 > 81 99 Tm 0.16666666666667 0.83333333333333 0.51627529465832 168.934 > 81 100 Tm 0.66666666666667 0.83333333333333 0.51627529465832 168.934 > 81 101 Tm 0.00000000000000 0.00000000000000 0.65039137200834 168.934 > 85 102 Tm 0.50000000000000 0.00000000000000 0.65039137200834 168.934 > 85 103 Tm 0.00000000000000 0.50000000000000 0.65039137200834 168.934 > 85 104 Tm 0.50000000000000 0.50000000000000 0.65039137200834 168.934 > 85 105 Tm 0.16666666666667 0.33333333333333 0.81705803867501 168.934 > 73 106 Tm 0.66666666666667 0.33333333333333 0.81705803867501 168.934 > 73 107 Tm 0.16666666666667 0.83333333333333 0.81705803867501 168.934 > 73 108 Tm 0.66666666666667 0.83333333333333 0.81705803867501 168.934 > 73 109 Tm 0.33333333333333 0.16666666666667 0.68294196132499 168.934 > 77 110 Tm 0.83333333333333 0.16666666666667 0.68294196132499 168.934 > 77 111 Tm 0.33333333333333 0.66666666666667 0.68294196132499 168.934 > 77 112 Tm 0.83333333333333 0.66666666666667 0.68294196132499 168.934 > 77 113 Tm 0.00000000000000 0.00000000000000 0.84960862799166 168.934 > 81 114 Tm 0.50000000000000 0.00000000000000 0.84960862799166 168.934 > 81 115 Tm 0.00000000000000 0.50000000000000 0.84960862799166 168.934 > 81 116 Tm 0.50000000000000 0.50000000000000 0.84960862799166 168.934 > 81 117 Tm 0.33333333333333 0.16666666666667 0.98372470534168 168.934 > 85 118 Tm 0.83333333333333 0.16666666666667 0.98372470534168 168.934 > 85 119 Tm 0.33333333333333 0.66666666666667 0.98372470534168 168.934 > 85 120 Tm 0.83333333333333 0.66666666666667 0.98372470534168 168.934 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4978126 0.0000000 0.0000000 0.0000000 6.4978126 0.0000000 0.0000000 0.0000000 6.4007668 -------------------------- Born effective charges -------------------------- 1 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 2 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 3 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 4 S -2.6029079 0.2162614 -0.7313355 0.2162614 -2.8526250 -0.4222368 -0.9183217 -0.5301933 -2.5793957 5 S -2.9774836 0.0000000 0.0000000 -0.0000000 -2.4780493 0.8444735 0.0000000 1.0603866 -2.5793957 6 S -2.6029079 -0.2162614 0.7313355 -0.2162614 -2.8526250 -0.4222368 0.9183217 -0.5301933 -2.5793957 7 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 8 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 9 Tm 4.0916497 -0.2341405 0.0000000 0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 10 Tm 4.0916497 0.2341405 0.0000000 -0.2341404 4.0916497 0.0000000 0.0000000 0.0000000 3.8690936 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 6.990 ( 0.000 0.000 0.000) 0.000 6.990 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 9.320 ( 0.000 0.000 0.000) 0.000 10.053 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 16.092 9.291 7.794) 20.150 0.450 ( 17.664 10.198 7.213) 21.634 0.872 ( 35.369 20.420 12.176) 42.617 1.897 ( -3.706 -2.140 -0.368) 4.295 2.385 ( -6.036 -3.485 -6.370) 9.442 2.432 ( -6.687 -3.861 2.958) 8.269 2.586 ( -6.009 -3.469 -6.007) 9.177 2.845 ( 5.412 3.125 9.405) 11.292 2.928 ( 8.430 4.867 -3.028) 10.194 3.980 ( -0.188 -0.108 -4.197) 4.203 4.020 ( 0.276 0.159 4.689) 4.699 4.541 ( -6.380 -3.684 -0.877) 7.419 4.608 ( -2.704 -1.561 4.965) 5.865 4.650 ( 1.094 0.632 0.454) 1.342 4.705 ( -1.269 -0.733 -0.261) 1.488 4.832 ( 0.243 0.140 -1.720) 1.743 5.174 ( 0.478 0.276 -0.082) 0.558 5.397 ( 0.636 0.367 -1.566) 1.730 6.995 ( 0.536 0.309 0.278) 0.678 7.347 ( -1.468 -0.847 -0.223) 1.709 7.366 ( -0.381 -0.220 0.330) 0.550 7.414 ( 5.466 3.156 -14.727) 16.022 8.087 ( -2.732 -1.577 1.732) 3.599 8.252 ( -1.526 -0.881 4.946) 5.250 8.341 ( -3.391 -1.958 1.343) 4.139 8.864 ( -5.672 -3.275 -0.208) 6.553 8.987 ( 3.931 2.270 -0.091) 4.540 9.394 ( 5.649 3.261 -1.332) 6.657 9.958 ( -1.521 -0.878 3.242) 3.688 10.025 ( -2.567 -1.482 0.449) 2.997 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 14.478 8.359 7.651) 18.385 0.854 ( 15.416 8.900 4.975) 18.483 1.670 ( 28.052 16.196 10.027) 33.909 1.775 ( -6.739 -3.891 -0.220) 7.785 2.213 ( -5.376 -3.104 -6.723) 9.151 2.283 ( -5.798 -3.347 3.275) 7.453 2.411 ( -6.341 -3.661 -6.318) 9.671 3.052 ( 6.718 3.879 13.707) 15.750 3.102 ( 9.239 5.334 -3.419) 11.203 3.939 ( 0.358 0.207 -9.704) 9.713 4.016 ( -5.448 -3.145 7.973) 10.156 4.397 ( -4.605 -2.659 -3.909) 6.600 4.571 ( -1.996 -1.152 0.502) 2.358 4.619 ( -6.421 -3.707 0.335) 7.422 4.673 ( -0.305 -0.176 3.058) 3.078 4.822 ( 0.157 0.091 -2.982) 2.987 5.193 ( 1.346 0.777 0.338) 1.591 5.403 ( 0.715 0.413 -1.575) 1.778 7.029 ( 2.538 1.465 0.625) 2.997 7.305 ( -1.820 -1.051 -1.513) 2.589 7.355 ( -1.005 -0.580 1.469) 1.872 7.466 ( 5.798 3.347 -7.749) 10.240 8.006 ( -5.743 -3.316 2.248) 7.002 8.249 ( -5.732 -3.309 2.181) 6.968 8.260 ( 0.306 0.176 2.517) 2.542 8.730 ( -5.930 -3.423 -0.788) 6.892 9.102 ( 6.095 3.519 0.456) 7.053 9.505 ( 5.017 2.897 -3.038) 6.542 9.935 ( -1.797 -1.037 1.169) 2.381 9.952 ( -4.382 -2.530 1.590) 5.303 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 11.338 6.546 6.112) 14.448 1.184 ( 12.283 7.092 2.335) 14.374 1.634 ( -5.496 -3.173 1.613) 6.548 1.867 ( -9.046 -5.223 -0.090) 10.446 2.075 ( -3.627 -2.094 -5.610) 7.001 2.226 ( -6.560 -3.788 -3.756) 8.456 2.592 ( 25.982 15.001 7.942) 31.035 3.298 ( 9.700 5.600 0.238) 11.203 3.298 ( 7.129 4.116 14.606) 16.767 3.860 ( -12.328 -7.118 7.541) 16.109 3.877 ( 1.131 0.653 -16.071) 16.124 4.261 ( -7.231 -4.175 -7.218) 11.037 4.469 ( -6.012 -3.471 2.938) 7.538 4.520 ( -2.834 -1.636 -0.699) 3.346 4.683 ( -0.562 -0.324 5.044) 5.085 4.802 ( -0.001 -0.000 -4.410) 4.410 5.240 ( 2.339 1.350 1.537) 3.108 5.403 ( 0.079 0.046 -2.087) 2.089 7.111 ( 3.846 2.220 1.155) 4.589 7.253 ( -1.459 -0.842 -3.119) 3.545 7.354 ( 0.278 0.161 3.116) 3.132 7.572 ( 7.107 4.103 -6.289) 10.339 7.873 ( -7.058 -4.075 2.578) 8.548 8.122 ( -7.017 -4.051 2.741) 8.554 8.298 ( 1.691 0.977 2.853) 3.457 8.597 ( -5.253 -3.033 -2.306) 6.489 9.249 ( 6.421 3.707 1.510) 7.566 9.560 ( 1.898 1.096 -5.108) 5.558 9.868 ( -4.210 -2.431 3.735) 6.130 9.895 ( -1.816 -1.049 -0.737) 2.223 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 8.193 4.730 3.136) 9.966 1.414 ( 7.314 4.223 0.051) 8.446 1.561 ( -3.360 -1.940 3.388) 5.150 1.623 ( -9.752 -5.631 -2.937) 11.638 2.006 ( 0.558 0.322 -2.689) 2.765 2.075 ( -5.377 -3.104 -1.142) 6.313 3.186 ( 22.715 13.115 2.362) 26.336 3.527 ( 7.825 4.518 6.325) 11.029 3.527 ( 5.131 2.962 11.292) 12.752 3.594 ( -14.971 -8.644 6.165) 18.354 3.794 ( 2.583 1.491 -19.823) 20.046 3.962 ( -14.378 -8.301 -4.398) 17.175 4.420 ( -0.830 -0.479 2.616) 2.786 4.450 ( -2.339 -1.351 -1.283) 2.990 4.718 ( 0.409 0.236 6.142) 6.160 4.766 ( -0.396 -0.229 -5.802) 5.820 5.310 ( 2.585 1.492 2.606) 3.962 5.373 ( -1.485 -0.857 -2.686) 3.186 7.179 ( 1.048 0.605 2.513) 2.789 7.210 ( -0.535 -0.309 -3.517) 3.570 7.439 ( 5.493 3.171 3.853) 7.421 7.595 ( -3.973 -2.294 -5.661) 7.286 7.829 ( 4.396 2.538 0.874) 5.150 7.975 ( -7.747 -4.473 2.432) 9.270 8.369 ( 2.906 1.678 3.872) 5.124 8.472 ( -4.206 -2.428 -3.856) 6.201 9.396 ( 5.459 3.152 3.129) 7.037 9.517 ( -2.757 -1.592 -5.154) 6.058 9.832 ( -1.287 -0.743 4.347) 4.594 9.852 ( -0.902 -0.521 -2.696) 2.890 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 14.955 14.258) 20.662 0.517 ( -0.000 17.342 12.384) 21.310 0.961 ( -0.000 35.764 20.106) 41.029 1.894 ( 0.000 -4.147 -0.641) 4.196 2.336 ( 0.000 -8.170 -7.606) 11.162 2.479 ( 0.000 -3.818 2.891) 4.789 2.657 ( 0.000 -2.927 1.714) 3.392 2.707 ( 0.000 -0.277 -4.660) 4.669 2.984 ( -0.000 9.197 3.973) 10.018 3.926 ( 0.000 -5.364 -5.640) 7.783 4.080 ( -0.000 4.926 5.683) 7.521 4.535 ( 0.000 -4.727 -0.935) 4.818 4.589 ( 0.000 -6.219 4.195) 7.502 4.645 ( 0.000 -3.199 -5.891) 6.703 4.684 ( -0.000 0.465 0.942) 1.050 4.889 ( -0.000 2.228 3.239) 3.932 5.170 ( 0.000 0.326 -0.440) 0.548 5.395 ( -0.000 1.988 -1.747) 2.646 7.002 ( -0.000 0.823 1.006) 1.300 7.291 ( 0.000 6.130 -9.379) 11.204 7.352 ( 0.000 -1.270 -1.093) 1.675 7.404 ( -0.000 6.290 -5.775) 8.539 8.105 ( 0.000 -3.019 3.414) 4.557 8.281 ( 0.000 -4.920 6.031) 7.783 8.332 ( 0.000 -4.674 0.438) 4.694 8.854 ( 0.000 -6.801 -1.372) 6.938 8.960 ( -0.000 2.832 -1.729) 3.318 9.384 ( -0.000 6.688 -2.391) 7.103 10.000 ( -0.000 -1.918 4.896) 5.258 10.027 ( 0.000 -3.130 0.626) 3.192 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 7.197 11.925 11.624) 18.142 0.815 ( 7.908 13.885 9.127) 18.402 1.571 ( 17.438 28.100 15.881) 36.687 1.813 ( -3.496 -5.620 -0.227) 6.623 2.182 ( -2.811 -6.851 -7.150) 10.294 2.381 ( -7.470 -6.060 4.024) 10.427 2.501 ( -8.748 1.491 -6.438) 10.963 2.838 ( 12.254 -5.379 1.849) 13.510 3.136 ( 5.447 8.394 4.062) 10.800 3.808 ( 0.673 -10.397 -9.906) 14.376 4.155 ( -2.963 5.839 7.362) 9.853 4.445 ( -5.896 -2.311 -2.653) 6.866 4.563 ( 1.474 -2.396 1.309) 3.103 4.601 ( 0.611 -4.969 -1.982) 5.385 4.689 ( -0.154 -0.633 -0.300) 0.717 4.894 ( -3.896 3.515 3.026) 6.057 5.178 ( 1.044 0.417 -0.497) 1.229 5.396 ( -0.551 1.306 -1.435) 2.018 7.018 ( 0.331 1.372 1.393) 1.983 7.314 ( -1.275 -1.956 -1.542) 2.798 7.338 ( 3.333 1.651 -1.714) 4.096 7.422 ( -0.038 6.622 -6.776) 9.475 8.063 ( -3.571 -4.818 3.842) 7.122 8.254 ( -0.168 -3.565 2.717) 4.486 8.280 ( -1.549 -5.910 1.955) 6.415 8.742 ( -3.274 -6.951 -1.156) 7.771 9.042 ( 6.006 4.323 -2.812) 7.916 9.457 ( 2.793 5.857 -3.546) 7.395 9.977 ( -2.166 -3.764 1.567) 4.617 9.983 ( -2.633 -1.692 2.781) 4.187 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 9.227 8.046 7.777) 14.504 1.120 ( 8.709 10.500 5.732) 14.797 1.689 ( -4.502 -4.855 1.701) 6.836 1.975 ( -3.971 -0.820 4.019) 5.709 2.052 ( -4.070 -3.138 -4.864) 7.076 2.289 ( -4.734 -1.241 -3.957) 6.294 2.451 ( 12.297 14.053 5.089) 19.355 3.020 ( 14.683 -6.141 4.529) 16.547 3.364 ( 8.984 8.253 3.867) 12.798 3.636 ( 1.715 -14.884 -12.349) 19.416 4.140 ( -10.938 5.459 5.451) 13.385 4.307 ( -6.356 -0.604 -6.207) 8.904 4.516 ( -3.083 -5.061 0.682) 5.965 4.566 ( -2.529 -0.007 1.714) 3.055 4.691 ( 1.534 -0.997 2.595) 3.176 4.872 ( -5.437 4.666 1.772) 7.381 5.213 ( 2.790 0.490 0.187) 2.839 5.387 ( -0.238 0.219 -1.974) 2.000 7.070 ( 3.149 1.716 1.601) 3.928 7.263 ( -1.374 -0.811 -2.447) 2.922 7.368 ( -0.454 -0.134 1.507) 1.579 7.483 ( 4.749 6.148 -6.355) 10.037 7.948 ( -5.937 -5.997 2.946) 8.938 8.185 ( -3.868 -5.967 2.437) 7.517 8.267 ( 2.579 -2.490 2.905) 4.614 8.607 ( -3.980 -6.530 -2.233) 7.967 9.184 ( 7.340 5.034 -2.351) 9.206 9.521 ( 1.816 4.050 -4.962) 6.658 9.906 ( -2.380 -4.718 2.462) 5.830 9.930 ( -3.580 -1.263 1.113) 3.956 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 8.038 5.253 4.042) 10.418 1.358 ( 6.481 7.161 2.861) 10.073 1.614 ( -3.108 -2.751 4.311) 5.985 1.764 ( -13.724 -4.611 0.230) 14.480 1.965 ( 1.025 -1.631 -3.141) 3.685 2.131 ( -6.228 -3.083 -4.077) 8.057 2.921 ( 20.413 6.729 0.482) 21.499 3.281 ( 14.450 -5.025 8.764) 17.631 3.443 ( 6.910 -12.436 -13.336) 19.500 3.631 ( 7.969 9.224 4.463) 12.981 3.975 ( -17.342 4.064 0.425) 17.817 4.095 ( -11.675 -2.593 -5.769) 13.278 4.450 ( -1.945 -1.947 1.844) 3.312 4.521 ( -4.518 0.360 4.569) 6.436 4.737 ( 0.988 1.883 0.733) 2.249 4.829 ( -5.710 3.938 2.671) 7.433 5.279 ( 3.907 0.402 1.042) 4.063 5.363 ( -0.731 -0.856 -2.473) 2.717 7.152 ( 3.123 0.906 0.553) 3.298 7.232 ( -1.629 1.996 -1.580) 3.022 7.390 ( 3.704 -0.363 2.177) 4.312 7.559 ( 2.052 1.259 -6.276) 6.722 7.832 ( -2.430 -2.673 2.587) 4.444 8.068 ( -6.219 -5.135 3.329) 8.726 8.325 ( 4.446 -1.822 3.380) 5.875 8.463 ( -3.372 -6.148 -4.362) 8.258 9.343 ( 7.325 4.690 -0.979) 8.753 9.522 ( -1.596 2.292 -5.382) 6.064 9.855 ( -1.104 -3.259 2.997) 4.563 9.862 ( -2.849 -1.703 -0.423) 3.346 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -3.676 -2.065 -0.700) 4.274 1.462 ( -1.412 0.911 0.489) 1.750 1.540 ( -3.063 1.698 -0.049) 3.503 1.582 ( 1.432 1.344 3.995) 4.451 2.003 ( -0.750 -2.415 -1.599) 2.992 2.039 ( 4.553 3.463 2.098) 6.093 3.167 ( 2.125 -21.046 -9.926) 23.366 3.221 ( 15.793 -5.638 -3.414) 17.113 3.580 ( -14.221 -0.029 -8.677) 16.659 3.768 ( -2.479 9.278 4.707) 10.695 3.810 ( 5.322 4.950 -0.751) 7.308 3.942 ( 0.938 2.273 8.635) 8.979 4.432 ( -0.281 0.849 0.032) 0.895 4.488 ( -4.227 1.537 5.825) 7.359 4.725 ( -3.012 2.560 -4.754) 6.183 4.832 ( -1.735 2.846 6.444) 7.255 5.311 ( -1.378 -1.452 -2.887) 3.512 5.354 ( 2.909 -0.071 1.827) 3.435 7.180 ( -0.520 1.512 -2.450) 2.925 7.229 ( 0.014 0.610 2.782) 2.848 7.460 ( -4.388 -4.614 -4.460) 7.774 7.528 ( 8.434 1.539 2.643) 8.972 7.884 ( 5.022 2.326 -0.819) 5.595 7.920 ( -7.765 -3.666 2.580) 8.966 8.339 ( -1.157 -5.325 -4.749) 7.228 8.416 ( 5.472 -1.095 3.237) 6.451 9.446 ( -4.280 0.850 -4.270) 6.106 9.503 ( 5.345 3.862 1.767) 6.827 9.799 ( -1.319 -1.276 -2.802) 3.350 9.852 ( 0.950 -1.591 2.694) 3.270 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -11.597 -4.672 -3.078) 12.877 1.332 ( -11.911 -3.385 -0.512) 12.393 1.560 ( 4.063 1.160 -1.518) 4.490 1.783 ( 9.015 6.601 2.089) 11.367 2.019 ( 5.013 -1.688 2.746) 5.960 2.214 ( 5.756 7.607 5.148) 10.840 2.859 ( -18.505 -13.243 -4.998) 23.298 3.069 ( -4.600 -14.368 -13.231) 20.066 3.522 ( 1.094 0.996 -3.398) 3.706 3.618 ( -1.261 1.215 -2.941) 3.423 4.015 ( 1.464 2.600 7.822) 8.372 4.199 ( 12.719 6.929 4.966) 15.312 4.439 ( -1.228 2.090 1.747) 2.988 4.507 ( 1.294 2.410 1.554) 3.146 4.665 ( -1.854 0.311 -3.948) 4.373 4.868 ( -1.749 3.000 4.450) 5.645 5.252 ( -2.031 -1.178 -1.759) 2.934 5.399 ( 1.547 -0.694 1.279) 2.124 7.136 ( -3.279 -1.785 -0.748) 3.808 7.273 ( 1.151 2.126 2.101) 3.203 7.338 ( -1.847 -2.078 -2.862) 3.990 7.682 ( -0.138 -1.023 6.546) 6.627 7.778 ( 0.831 0.231 -3.624) 3.725 8.019 ( 7.234 2.696 -1.704) 7.906 8.264 ( 0.245 -4.216 -2.968) 5.161 8.521 ( 6.183 -0.607 1.908) 6.499 9.332 ( -6.960 0.235 -2.414) 7.370 9.612 ( 0.318 1.723 4.434) 4.767 9.778 ( 3.841 -0.276 -4.608) 6.005 9.881 ( 1.731 -0.081 1.299) 2.165 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -14.890 -3.891 -3.186) 15.716 1.055 ( -16.610 -3.132 -1.498) 16.969 1.673 ( 8.122 1.449 -0.204) 8.253 1.912 ( -6.913 0.057 -1.339) 7.042 2.136 ( 7.364 -0.748 3.429) 8.158 2.301 ( -12.424 -2.443 -1.974) 12.814 2.469 ( -1.937 9.126 6.514) 11.378 2.861 ( 3.391 -14.432 -11.230) 18.598 3.331 ( -14.114 1.682 -1.356) 14.279 3.794 ( 13.200 -1.999 -0.067) 13.351 4.054 ( -2.011 2.238 1.531) 3.376 4.407 ( 1.727 3.153 4.677) 5.899 4.498 ( 4.871 0.394 -1.788) 5.203 4.547 ( 3.494 1.736 -1.048) 4.040 4.656 ( 2.109 0.028 0.014) 2.110 4.878 ( -2.392 1.945 2.014) 3.683 5.207 ( -1.539 -0.601 -0.500) 1.726 5.412 ( 0.198 -0.538 0.675) 0.885 7.052 ( -3.153 -2.117 -0.355) 3.814 7.308 ( 0.441 0.322 2.226) 2.291 7.329 ( 1.353 1.349 -2.446) 3.103 7.592 ( -6.563 -0.602 3.809) 7.612 7.904 ( 8.192 1.514 -1.189) 8.415 8.150 ( 7.155 1.550 -1.264) 7.430 8.226 ( 0.736 -2.648 -1.549) 3.155 8.631 ( 6.888 -0.346 0.447) 6.911 9.200 ( -7.726 0.103 -1.066) 7.800 9.587 ( -4.906 -0.690 1.941) 5.321 9.864 ( 6.809 0.865 -1.607) 7.049 9.916 ( 1.577 0.493 0.191) 1.663 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -17.922 -0.000 0.000) 17.922 0.724 ( -20.130 -0.000 0.000) 20.130 1.409 ( -39.219 -0.000 0.000) 39.219 1.816 ( 7.344 0.000 -0.000) 7.344 2.277 ( 8.586 0.000 -0.000) 8.586 2.319 ( 8.452 0.000 -0.000) 8.452 2.590 ( 1.867 0.000 -0.000) 1.867 2.782 ( 1.567 0.000 -0.000) 1.567 3.115 ( -12.491 -0.000 0.000) 12.491 3.948 ( 6.038 0.000 -0.000) 6.038 4.030 ( -2.161 -0.000 0.000) 2.161 4.475 ( 3.608 0.000 -0.000) 3.608 4.514 ( 3.120 0.000 -0.000) 3.120 4.666 ( 5.241 0.000 -0.000) 5.241 4.678 ( -0.350 -0.000 0.000) 0.350 4.858 ( -1.508 -0.000 0.000) 1.508 5.183 ( -0.891 -0.000 0.000) 0.891 5.409 ( -0.370 -0.000 0.000) 0.370 7.004 ( -1.309 -0.000 0.000) 1.309 7.338 ( 0.640 0.000 -0.000) 0.640 7.338 ( 1.449 0.000 -0.000) 1.449 7.523 ( -3.899 -0.000 0.000) 3.899 8.022 ( 5.530 0.000 -0.000) 5.530 8.220 ( 0.803 0.000 -0.000) 0.803 8.264 ( 5.979 0.000 -0.000) 5.979 8.751 ( 7.660 0.000 -0.000) 7.660 9.074 ( -6.905 -0.000 0.000) 6.905 9.491 ( -6.525 -0.000 0.000) 6.525 9.940 ( 0.924 0.000 -0.000) 0.924 9.966 ( 5.115 0.000 -0.000) 5.115 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 11.321 12.808) 17.094 0.942 ( -0.000 13.052 8.831) 15.759 1.783 ( 0.000 -6.326 0.548) 6.350 1.812 ( -0.000 28.460 14.582) 31.978 2.096 ( 0.000 -5.136 -7.945) 9.460 2.423 ( 0.000 -7.697 4.795) 9.068 2.585 ( 0.000 -2.244 -11.308) 11.529 2.638 ( -0.000 -2.452 4.278) 4.930 3.158 ( -0.000 3.411 4.285) 5.477 3.605 ( 0.000 -15.298 -13.538) 20.428 4.304 ( -0.000 8.921 7.898) 11.915 4.483 ( 0.000 -2.194 -5.386) 5.815 4.526 ( 0.000 -4.313 2.486) 4.978 4.528 ( -0.000 -0.168 2.677) 2.682 4.699 ( -0.000 1.328 -1.036) 1.684 4.968 ( -0.000 2.128 3.141) 3.794 5.166 ( 0.000 0.048 -1.310) 1.310 5.415 ( -0.000 1.493 -0.642) 1.625 7.052 ( -0.000 2.546 1.601) 3.007 7.286 ( 0.000 -3.722 -1.802) 4.135 7.316 ( -0.000 2.898 -1.132) 3.111 7.445 ( -0.000 5.586 -6.244) 8.378 8.073 ( 0.000 -5.856 5.269) 7.878 8.217 ( 0.000 -7.400 0.524) 7.419 8.249 ( 0.000 -3.613 2.277) 4.270 8.696 ( 0.000 -6.665 -2.606) 7.156 8.998 ( -0.000 3.636 -2.591) 4.464 9.474 ( -0.000 6.553 -4.197) 7.782 9.949 ( 0.000 -6.026 1.091) 6.124 10.016 ( -0.000 -1.695 2.738) 3.220 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 2.817 9.046 9.538) 13.444 1.149 ( 4.926 10.291 6.954) 13.361 1.714 ( -2.426 -4.779 2.957) 6.121 1.964 ( -0.979 -5.557 -2.668) 6.242 2.175 ( -3.522 10.621 3.037) 11.595 2.299 ( -2.491 -4.247 -1.016) 5.028 2.463 ( 0.001 4.244 -5.828) 7.210 2.782 ( 12.063 -1.735 7.517) 14.319 3.260 ( 5.577 -2.143 -2.180) 6.360 3.384 ( 4.013 -13.457 -10.253) 17.387 4.369 ( -4.961 1.190 -2.603) 5.728 4.393 ( -7.318 5.794 4.595) 10.404 4.500 ( 0.165 -3.146 0.871) 3.268 4.599 ( 1.521 1.841 3.816) 4.502 4.693 ( -0.618 1.177 0.968) 1.645 4.998 ( -1.934 3.369 3.229) 5.052 5.166 ( 1.728 -0.615 -1.547) 2.400 5.405 ( -1.966 0.908 -0.710) 2.279 7.080 ( -0.144 2.738 1.511) 3.131 7.236 ( 0.126 -3.630 -1.689) 4.006 7.366 ( 2.249 1.135 0.461) 2.561 7.457 ( 0.592 5.179 -6.467) 8.306 7.997 ( -4.967 -6.909 4.172) 9.477 8.162 ( 0.365 -6.601 1.683) 6.822 8.229 ( 0.484 -2.616 1.756) 3.188 8.591 ( -2.992 -6.300 -2.748) 7.496 9.077 ( 6.830 3.387 -3.471) 8.376 9.516 ( 0.968 5.524 -4.735) 7.340 9.888 ( -0.657 -6.644 1.637) 6.874 9.985 ( -3.014 -1.861 1.488) 3.842 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 4.524 6.531 5.040) 9.409 1.359 ( 5.195 7.661 4.821) 10.436 1.670 ( -2.615 -2.056 6.071) 6.923 1.899 ( 0.391 -2.422 -0.631) 2.533 1.981 ( -13.371 -4.459 0.596) 14.107 2.160 ( -6.293 -3.536 -8.321) 11.015 2.662 ( 14.271 0.892 -2.129) 14.457 3.045 ( 5.427 -14.629 -6.394) 16.862 3.156 ( 14.304 3.453 -0.061) 14.715 3.534 ( 12.297 2.817 2.733) 12.908 4.219 ( -10.138 -1.232 -4.424) 11.130 4.291 ( -13.070 4.127 1.810) 13.825 4.478 ( -2.270 -0.942 1.391) 2.824 4.620 ( -2.311 1.289 6.104) 6.653 4.753 ( 1.535 4.213 1.407) 4.700 4.994 ( -5.513 3.919 3.690) 7.705 5.202 ( 4.563 -1.021 -1.165) 4.819 5.367 ( -2.063 -0.163 -1.164) 2.374 7.129 ( 1.783 2.240 0.925) 3.009 7.224 ( 2.691 -0.424 -0.960) 2.888 7.374 ( -1.185 -0.322 0.018) 1.228 7.494 ( 2.729 1.543 -5.359) 6.209 7.869 ( -4.550 -5.247 2.937) 7.541 8.107 ( -1.923 -4.780 2.816) 5.872 8.256 ( 3.336 -1.859 2.639) 4.642 8.442 ( -4.896 -6.432 -4.192) 9.106 9.223 ( 9.265 3.035 -3.458) 10.345 9.542 ( -0.385 4.420 -4.718) 6.477 9.834 ( 0.144 -5.834 2.400) 6.310 9.911 ( -4.228 -1.550 0.290) 4.513 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 3.448 3.097 0.799) 4.703 1.527 ( 3.452 6.683 2.371) 7.887 1.609 ( -5.615 -3.211 4.837) 8.077 1.719 ( -13.043 -1.611 1.554) 13.234 1.979 ( 1.599 0.507 -0.607) 1.784 2.001 ( 1.922 -0.505 -0.977) 2.214 2.828 ( 3.922 -19.633 -15.089) 25.070 2.885 ( 16.387 -4.029 -1.939) 16.986 3.559 ( 15.948 7.438 4.895) 18.265 3.784 ( 11.080 5.127 -0.281) 12.212 3.939 ( -17.455 -3.990 0.673) 17.918 4.105 ( -13.231 3.391 -1.012) 13.696 4.445 ( -0.986 -0.109 0.451) 1.090 4.629 ( -4.237 1.480 8.075) 9.239 4.787 ( -2.596 4.237 -3.106) 5.860 4.955 ( -5.178 3.094 4.721) 7.660 5.271 ( 4.430 -0.463 -0.940) 4.553 5.326 ( -0.915 -1.263 -0.585) 1.666 7.180 ( 1.759 2.832 -0.592) 3.386 7.268 ( -1.336 1.310 1.022) 2.132 7.392 ( 6.065 -0.508 -0.406) 6.100 7.455 ( -1.362 -4.698 -3.301) 5.901 7.834 ( 2.070 -0.157 0.936) 2.277 8.033 ( -6.268 -2.808 4.448) 8.183 8.270 ( -1.552 -5.699 -5.697) 8.206 8.336 ( 4.037 -1.421 2.093) 4.764 9.388 ( 9.268 2.485 -2.286) 9.864 9.522 ( -3.049 2.786 -3.034) 5.125 9.814 ( 0.261 -3.368 1.194) 3.583 9.832 ( -2.580 -1.086 0.325) 2.818 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -9.870 -2.442 -1.226) 10.242 1.472 ( -5.802 -0.096 -0.123) 5.804 1.557 ( -5.967 -0.007 0.851) 6.028 1.714 ( 7.092 4.131 1.648) 8.371 1.941 ( 3.227 -1.597 0.067) 3.601 2.224 ( 8.163 9.684 7.719) 14.832 2.636 ( 5.072 -17.611 -12.812) 22.361 3.085 ( 8.675 -3.263 -1.593) 9.404 3.498 ( -17.052 -0.873 -2.304) 17.229 3.815 ( -10.139 1.905 -2.636) 10.648 3.981 ( 8.589 1.706 5.083) 10.125 4.054 ( 9.904 2.728 0.979) 10.319 4.458 ( 1.594 0.965 0.480) 1.924 4.603 ( -5.437 1.329 6.260) 8.397 4.710 ( -5.852 1.271 -4.591) 7.546 4.951 ( -2.159 2.214 2.930) 4.260 5.268 ( -1.837 -0.237 -1.123) 2.166 5.353 ( 3.605 -1.023 0.496) 3.780 7.197 ( -4.676 1.252 0.030) 4.841 7.266 ( 1.999 1.786 -0.206) 2.688 7.334 ( -1.915 -4.203 -1.202) 4.772 7.568 ( 10.791 0.496 0.828) 10.835 7.867 ( -6.027 -1.370 0.296) 6.188 7.934 ( 1.992 0.717 0.737) 2.242 8.195 ( 1.042 -3.327 -2.788) 4.464 8.424 ( 5.709 -0.689 1.213) 5.877 9.436 ( -5.417 1.240 -1.617) 5.788 9.570 ( 8.503 1.611 0.340) 8.661 9.749 ( -3.459 -0.947 -1.086) 3.747 9.847 ( 2.433 -0.877 0.830) 2.716 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -13.177 -0.000 0.000) 13.177 1.293 ( -13.795 -0.000 0.000) 13.795 1.563 ( 4.716 0.000 -0.000) 4.716 1.865 ( 7.767 0.000 -0.000) 7.767 2.026 ( 6.542 0.000 -0.000) 6.542 2.454 ( -1.604 -0.000 0.000) 1.604 2.558 ( 11.033 0.000 -0.000) 11.033 2.838 ( -26.288 -0.000 0.000) 26.288 3.504 ( 7.170 0.000 -0.000) 7.170 3.610 ( -7.319 -0.000 0.000) 7.319 4.077 ( 1.544 0.000 -0.000) 1.544 4.299 ( 13.413 0.000 -0.000) 13.413 4.489 ( -0.062 -0.000 0.000) 0.062 4.557 ( -3.949 -0.000 0.000) 3.949 4.625 ( -0.481 -0.000 0.000) 0.481 4.936 ( -2.279 -0.000 0.000) 2.279 5.231 ( -1.908 -0.000 0.000) 1.908 5.395 ( 1.746 0.000 -0.000) 1.746 7.108 ( -5.078 -0.000 0.000) 5.078 7.302 ( 0.401 0.000 -0.000) 0.401 7.314 ( 1.509 0.000 -0.000) 1.509 7.719 ( -8.246 -0.000 0.000) 8.246 7.752 ( 10.330 0.000 -0.000) 10.330 8.035 ( 7.001 0.000 -0.000) 7.001 8.190 ( 1.049 0.000 -0.000) 1.049 8.522 ( 6.226 0.000 -0.000) 6.226 9.326 ( -7.450 -0.000 0.000) 7.450 9.671 ( -4.494 -0.000 0.000) 4.494 9.731 ( 8.753 0.000 -0.000) 8.753 9.887 ( 2.289 0.000 -0.000) 2.289 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.000 7.996 4.493) 9.172 1.235 ( -0.000 8.433 10.666) 13.597 1.720 ( -0.000 -2.919 5.443) 6.176 1.900 ( 0.000 -4.704 -3.558) 5.898 2.234 ( 0.000 -13.759 -2.696) 14.020 2.336 ( -0.000 11.401 -1.675) 11.523 2.423 ( 0.000 -0.308 -8.178) 8.184 2.766 ( -0.000 8.253 12.173) 14.707 3.072 ( 0.000 -18.918 -17.102) 25.502 3.232 ( -0.000 -0.406 3.879) 3.900 4.388 ( 0.000 -0.616 -4.002) 4.049 4.489 ( -0.000 -1.258 2.372) 2.685 4.560 ( -0.000 6.522 3.550) 7.425 4.631 ( -0.000 3.522 6.116) 7.058 4.721 ( -0.000 2.007 1.215) 2.346 5.049 ( -0.000 2.663 1.271) 2.951 5.135 ( 0.000 -1.260 -1.083) 1.661 5.433 ( -0.000 0.820 -0.041) 0.821 7.114 ( -0.000 2.008 0.098) 2.010 7.185 ( 0.000 -4.313 -0.889) 4.404 7.356 ( -0.000 1.435 0.436) 1.500 7.457 ( 0.000 3.235 -5.529) 6.406 8.015 ( 0.000 -6.681 4.894) 8.282 8.100 ( 0.000 -5.185 1.557) 5.414 8.217 ( 0.000 -0.879 0.214) 0.905 8.538 ( 0.000 -5.654 -3.813) 6.820 9.026 ( -0.000 2.413 -2.435) 3.429 9.531 ( -0.000 5.341 -4.516) 6.995 9.832 ( 0.000 -7.459 1.413) 7.592 9.996 ( 0.000 -2.465 0.767) 2.581 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 1.627 5.569 3.349) 6.699 1.396 ( 2.763 7.367 7.192) 10.660 1.735 ( -1.566 -0.626 7.765) 7.946 1.852 ( 1.162 -1.920 -1.615) 2.765 2.050 ( -3.780 -10.079 -4.286) 11.587 2.262 ( -10.900 1.379 -4.343) 11.814 2.464 ( 7.564 -0.418 -1.969) 7.827 2.766 ( -0.987 -18.022 -16.351) 24.354 3.044 ( 11.293 10.208 8.268) 17.323 3.353 ( 11.408 -0.534 2.349) 11.660 4.321 ( -5.335 0.170 -2.936) 6.092 4.469 ( -3.817 -0.852 3.164) 5.031 4.553 ( -5.761 2.329 -1.388) 6.367 4.702 ( -0.638 2.922 6.832) 7.458 4.780 ( 1.403 4.459 1.996) 5.083 5.083 ( 1.514 2.224 -1.289) 2.983 5.125 ( 0.270 -1.604 1.163) 1.999 5.412 ( -3.011 0.366 -0.144) 3.036 7.133 ( 0.842 1.678 -0.553) 1.957 7.160 ( 2.142 -2.732 0.280) 3.483 7.379 ( 0.538 0.308 -0.403) 0.739 7.453 ( 0.305 1.357 -4.024) 4.258 7.924 ( -5.388 -4.947 3.136) 7.958 8.087 ( 0.786 -3.019 1.694) 3.550 8.223 ( 1.199 -0.040 1.335) 1.795 8.437 ( -3.479 -5.203 -3.749) 7.296 9.088 ( 6.542 1.708 -2.432) 7.185 9.558 ( 0.326 4.814 -3.964) 6.244 9.777 ( 0.684 -6.725 1.740) 6.980 9.954 ( -2.543 -1.954 0.143) 3.210 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 2.161 2.933 1.418) 3.909 1.542 ( 3.217 5.568 3.158) 7.164 1.702 ( -4.777 -2.648 3.976) 6.756 1.865 ( -3.710 -3.613 -2.516) 5.757 1.953 ( 3.746 2.404 2.482) 5.096 2.053 ( -11.772 1.848 1.355) 11.993 2.511 ( 2.178 -15.410 -14.307) 21.140 2.608 ( 12.177 -1.644 -1.113) 12.338 3.383 ( 15.069 5.272 3.926) 16.441 3.590 ( 14.862 0.810 0.796) 14.906 4.166 ( -12.049 -0.596 -1.205) 12.124 4.352 ( -12.706 1.381 0.619) 12.796 4.471 ( -2.507 -0.499 -0.450) 2.596 4.743 ( -2.628 1.388 6.612) 7.249 4.830 ( -0.025 3.134 -2.334) 3.908 5.085 ( -4.409 1.529 1.741) 4.981 5.165 ( 6.326 -0.967 -0.587) 6.426 5.353 ( -3.496 -0.288 -0.386) 3.529 7.167 ( 2.311 1.233 0.122) 2.622 7.228 ( 6.286 0.364 0.332) 6.306 7.365 ( -1.428 0.000 -0.264) 1.453 7.422 ( -1.909 -2.162 -2.726) 3.969 7.832 ( -2.370 -1.609 1.308) 3.149 8.092 ( 0.581 -0.664 2.863) 2.996 8.252 ( -2.802 -1.373 -0.901) 3.248 8.291 ( -1.633 -2.732 -1.860) 3.687 9.228 ( 9.809 1.016 -1.589) 9.989 9.571 ( -1.390 2.809 -2.282) 3.877 9.758 ( 2.139 -3.666 1.278) 4.433 9.887 ( -3.734 -0.785 -0.033) 3.815 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.065 -0.000 0.000) 1.065 1.592 ( -8.155 -0.000 0.000) 8.155 1.643 ( 4.616 0.000 -0.000) 4.616 1.713 ( -10.355 -0.000 0.000) 10.355 1.908 ( -1.605 -0.000 0.000) 1.605 2.169 ( 10.266 0.000 -0.000) 10.266 2.408 ( 2.519 0.000 -0.000) 2.519 2.829 ( 15.653 0.000 -0.000) 15.653 3.659 ( 10.601 0.000 -0.000) 10.601 3.833 ( 12.759 0.000 -0.000) 12.759 3.905 ( -15.716 -0.000 0.000) 15.716 4.133 ( -13.205 -0.000 0.000) 13.205 4.448 ( -0.107 -0.000 0.000) 0.107 4.712 ( -4.314 -0.000 0.000) 4.314 4.802 ( -4.516 -0.000 0.000) 4.516 5.020 ( -4.216 -0.000 0.000) 4.216 5.267 ( 6.004 0.000 -0.000) 6.004 5.299 ( -2.419 -0.000 0.000) 2.419 7.227 ( 3.240 0.000 -0.000) 3.240 7.312 ( 0.527 0.000 -0.000) 0.527 7.314 ( -6.278 -0.000 0.000) 6.278 7.404 ( 8.111 0.000 -0.000) 8.111 7.837 ( 2.778 0.000 -0.000) 2.778 8.065 ( -10.674 -0.000 0.000) 10.674 8.139 ( 2.223 0.000 -0.000) 2.223 8.340 ( 4.415 0.000 -0.000) 4.415 9.397 ( 9.921 0.000 -0.000) 9.921 9.534 ( -3.427 -0.000 0.000) 3.427 9.784 ( 1.253 0.000 -0.000) 1.253 9.824 ( -2.490 -0.000 0.000) 2.490 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.000 2.633 1.086) 2.848 1.488 ( -0.000 6.017 6.143) 8.599 1.797 ( -0.000 -0.770 6.366) 6.412 1.812 ( 0.000 -1.387 -1.271) 1.882 1.969 ( 0.000 -4.324 -3.322) 5.453 2.342 ( 0.000 -1.923 -2.527) 3.176 2.390 ( 0.000 0.705 -1.221) 1.410 2.556 ( 0.000 -11.642 -12.299) 16.935 3.080 ( -0.000 8.685 5.404) 10.229 3.238 ( 0.000 -2.827 1.405) 3.157 4.354 ( 0.000 0.116 -1.272) 1.277 4.510 ( -0.000 0.031 2.762) 2.762 4.604 ( 0.000 0.220 -2.789) 2.798 4.774 ( -0.000 3.045 4.524) 5.453 4.822 ( -0.000 2.767 2.627) 3.816 5.034 ( 0.000 -1.087 -3.402) 3.571 5.146 ( -0.000 0.588 1.757) 1.853 5.444 ( -0.000 0.255 0.095) 0.272 7.120 ( 0.000 -1.304 0.691) 1.476 7.125 ( 0.000 -0.285 -1.382) 1.411 7.378 ( -0.000 0.557 0.054) 0.559 7.444 ( 0.000 0.683 -2.053) 2.163 7.954 ( 0.000 -3.159 1.640) 3.559 8.071 ( -0.000 -0.749 1.785) 1.936 8.220 ( -0.000 0.442 0.144) 0.465 8.404 ( 0.000 -3.085 -2.681) 4.088 9.033 ( 0.000 0.746 -1.039) 1.279 9.578 ( -0.000 4.092 -2.707) 4.906 9.719 ( 0.000 -5.406 1.415) 5.589 9.958 ( 0.000 -1.344 -0.060) 1.346 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 2.251 0.000 -0.000) 2.251 1.553 ( 1.255 0.000 -0.000) 1.255 1.758 ( -2.926 -0.000 0.000) 2.926 1.838 ( 2.001 0.000 -0.000) 2.001 1.951 ( -0.282 -0.000 0.000) 0.282 2.323 ( -13.674 -0.000 0.000) 13.674 2.328 ( 1.470 0.000 -0.000) 1.470 2.444 ( 6.407 0.000 -0.000) 6.407 3.224 ( 8.712 0.000 -0.000) 8.712 3.349 ( 13.402 0.000 -0.000) 13.402 4.306 ( -5.616 -0.000 0.000) 5.616 4.502 ( -2.070 -0.000 0.000) 2.070 4.534 ( -7.199 -0.000 0.000) 7.199 4.820 ( 1.323 0.000 -0.000) 1.323 4.821 ( -2.356 -0.000 0.000) 2.356 5.058 ( 4.791 0.000 -0.000) 4.791 5.144 ( -1.471 -0.000 0.000) 1.471 5.415 ( -3.438 -0.000 0.000) 3.438 7.134 ( 1.789 0.000 -0.000) 1.789 7.145 ( 3.467 0.000 -0.000) 3.467 7.378 ( -0.455 -0.000 0.000) 0.455 7.435 ( -0.877 -0.000 0.000) 0.877 7.895 ( -4.839 -0.000 0.000) 4.839 8.078 ( 0.690 0.000 -0.000) 0.690 8.239 ( 1.812 0.000 -0.000) 1.812 8.347 ( -4.364 -0.000 0.000) 4.364 9.089 ( 6.405 0.000 -0.000) 6.405 9.592 ( -0.191 -0.000 0.000) 0.191 9.708 ( 1.597 0.000 -0.000) 1.597 9.933 ( -2.197 -0.000 0.000) 2.197 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -0.000 -0.000 23.422) 23.422 0.438 ( -0.000 -0.000 23.422) 23.422 0.767 ( -0.000 -0.000 40.467) 40.467 1.927 ( 0.000 0.000 -1.099) 1.099 2.434 ( 0.000 0.000 -5.965) 5.965 2.434 ( 0.000 0.000 -5.965) 5.965 2.699 ( 0.000 0.000 -3.528) 3.528 2.813 ( -0.000 -0.000 7.481) 7.481 2.813 ( -0.000 -0.000 7.481) 7.481 4.001 ( 0.000 0.000 0.210) 0.210 4.001 ( -0.000 -0.000 0.210) 0.210 4.604 ( 0.000 0.000 -2.958) 2.958 4.604 ( 0.000 0.000 -2.958) 2.958 4.626 ( 0.000 0.000 -7.524) 7.524 4.862 ( -0.000 -0.000 2.119) 2.119 4.862 ( -0.000 -0.000 2.119) 2.119 5.164 ( 0.000 0.000 -0.563) 0.563 5.305 ( 0.000 0.000 -3.228) 3.228 7.001 ( -0.000 -0.000 1.181) 1.181 7.001 ( -0.000 -0.000 1.181) 1.181 7.360 ( 0.000 0.000 -0.923) 0.923 7.360 ( 0.000 0.000 -0.923) 0.923 8.162 ( -0.000 -0.000 5.367) 5.367 8.394 ( -0.000 -0.000 2.078) 2.078 8.394 ( -0.000 -0.000 2.078) 2.078 8.928 ( 0.000 0.000 -1.518) 1.518 8.928 ( 0.000 0.000 -1.518) 1.518 9.286 ( 0.000 0.000 -3.646) 3.646 10.061 ( -0.000 -0.000 0.843) 0.843 10.062 ( -0.000 -0.000 0.434) 0.434 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 8.835 5.101 17.961) 20.656 0.711 ( 8.833 5.100 18.373) 21.014 1.289 ( 22.607 13.052 28.262) 38.473 1.882 ( -3.454 -1.994 -1.082) 4.133 2.256 ( -6.546 -3.779 -7.618) 10.732 2.419 ( -2.487 -1.436 -4.992) 5.759 2.552 ( -9.787 -5.651 3.546) 11.845 2.860 ( 5.954 3.438 -3.791) 7.851 3.042 ( 8.203 4.736 11.831) 15.156 3.898 ( -4.253 -2.456 -5.653) 7.488 4.095 ( 2.943 1.699 3.036) 4.557 4.482 ( -6.401 -3.695 -6.202) 9.648 4.569 ( -0.095 -0.055 -1.927) 1.930 4.637 ( 1.239 0.715 -4.940) 5.143 4.792 ( -3.914 -2.260 6.400) 7.835 4.842 ( -1.702 -0.982 1.449) 2.442 5.168 ( 0.800 0.462 -0.541) 1.070 5.346 ( 2.377 1.373 -3.712) 4.617 7.012 ( 0.496 0.286 1.558) 1.660 7.180 ( 10.205 5.892 -6.636) 13.524 7.333 ( -1.597 -0.922 -1.331) 2.274 7.363 ( 0.451 0.260 -0.670) 0.848 8.158 ( -3.747 -2.163 5.548) 7.035 8.337 ( -3.663 -2.115 4.014) 5.831 8.381 ( -3.239 -1.870 2.932) 4.752 8.846 ( -5.468 -3.157 -1.748) 6.551 8.956 ( 4.396 2.538 -2.604) 5.705 9.337 ( 5.457 3.151 -4.674) 7.846 10.026 ( -2.988 -1.725 2.500) 4.261 10.041 ( -2.244 -1.296 1.130) 2.827 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 10.427 6.020 12.249) 17.175 1.006 ( 9.360 5.404 11.346) 15.670 1.774 ( -5.440 -3.141 0.371) 6.293 1.919 ( 16.038 9.260 13.794) 23.092 2.082 ( -4.688 -2.706 -7.446) 9.206 2.329 ( -4.205 -2.428 -1.896) 5.213 2.355 ( -4.059 -2.343 4.630) 6.588 3.008 ( 10.301 5.947 -5.374) 13.052 3.309 ( 8.494 4.904 13.897) 17.009 3.748 ( -4.303 -2.484 -11.532) 12.557 4.112 ( -4.552 -2.628 1.705) 5.526 4.300 ( -5.435 -3.138 -6.850) 9.290 4.561 ( -0.690 -0.398 0.644) 1.024 4.605 ( -2.263 -1.307 -0.953) 2.781 4.780 ( -1.279 -0.738 6.036) 6.214 4.798 ( -2.470 -1.426 0.056) 2.853 5.200 ( 2.227 1.286 0.513) 2.622 5.359 ( 0.914 0.528 -3.170) 3.341 7.053 ( 2.473 1.428 1.964) 3.466 7.266 ( -2.117 -1.222 -2.739) 3.671 7.341 ( 7.075 4.085 -4.502) 9.328 7.373 ( 0.564 0.326 0.431) 0.781 8.064 ( -6.957 -4.016 3.623) 8.812 8.297 ( -5.617 -3.243 2.970) 7.134 8.316 ( -0.435 -0.251 3.662) 3.696 8.700 ( -6.472 -3.736 -2.460) 7.867 9.078 ( 7.643 4.413 -2.428) 9.153 9.420 ( 4.437 2.562 -5.918) 7.827 9.965 ( -3.682 -2.126 1.399) 4.476 9.985 ( -3.331 -1.923 1.776) 4.237 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 8.372 4.834 5.927) 11.339 1.257 ( 7.901 4.561 7.461) 11.786 1.686 ( -3.400 -1.963 4.118) 5.689 1.889 ( -13.167 -7.602 2.490) 15.406 1.964 ( -1.844 -1.064 -6.162) 6.520 2.170 ( -5.669 -3.273 -2.846) 7.138 2.720 ( 21.270 12.280 2.976) 24.741 3.265 ( 14.960 8.637 -0.075) 17.274 3.564 ( 6.413 3.702 11.854) 13.977 3.578 ( -3.388 -1.956 -15.499) 15.985 3.923 ( -10.994 -6.347 -0.692) 12.713 4.131 ( -7.425 -4.287 -6.021) 10.477 4.531 ( -3.003 -1.734 2.590) 4.328 4.550 ( -3.488 -2.014 5.004) 6.423 4.742 ( -2.084 -1.203 -1.644) 2.915 4.803 ( -0.225 -0.130 6.930) 6.935 5.269 ( 3.206 1.851 1.729) 4.086 5.348 ( -0.026 -0.015 -3.798) 3.798 7.142 ( 4.032 2.328 2.225) 5.160 7.196 ( -2.139 -1.235 -2.858) 3.777 7.401 ( 1.689 0.975 1.935) 2.748 7.462 ( 5.846 3.375 -5.217) 8.531 7.922 ( -6.826 -3.941 2.820) 8.372 8.180 ( -6.818 -3.937 3.252) 8.518 8.355 ( 1.892 1.092 2.998) 3.710 8.534 ( -6.359 -3.671 -4.476) 8.600 9.246 ( 8.412 4.856 -1.246) 9.793 9.448 ( 1.574 0.909 -6.873) 7.109 9.885 ( -3.657 -2.111 -0.505) 4.253 9.928 ( -2.863 -1.653 2.556) 4.179 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 5.105 2.947 2.609) 6.447 1.440 ( 5.685 3.282 4.576) 8.002 1.597 ( -12.767 -7.371 0.337) 14.746 1.634 ( -4.464 -2.577 3.846) 6.431 1.965 ( 4.468 2.580 -1.039) 5.263 2.052 ( -3.112 -1.796 -1.797) 4.017 3.124 ( 17.439 10.069 -9.478) 22.256 3.391 ( -2.300 -1.328 -20.884) 21.052 3.590 ( -12.812 -7.397 -4.133) 15.360 3.652 ( -9.663 -5.579 -1.730) 11.291 3.675 ( 16.892 9.753 10.059) 21.946 4.025 ( 0.188 0.109 10.504) 10.506 4.472 ( -3.641 -2.102 3.686) 5.592 4.510 ( -3.185 -1.839 5.891) 6.945 4.688 ( -1.735 -1.002 -2.076) 2.885 4.849 ( 0.044 0.025 7.484) 7.484 5.309 ( -1.170 -0.676 -4.211) 4.423 5.351 ( 2.880 1.663 1.996) 3.879 7.149 ( -0.377 -0.218 -2.889) 2.921 7.230 ( 2.016 1.164 2.949) 3.757 7.481 ( -1.767 -1.020 -6.376) 6.695 7.494 ( 5.868 3.388 2.125) 7.101 7.858 ( 0.675 0.390 2.381) 2.505 8.026 ( -8.972 -5.180 2.610) 10.683 8.386 ( -3.916 -2.261 -5.278) 6.950 8.430 ( 3.256 1.880 2.308) 4.411 9.406 ( -1.419 -0.819 -6.758) 6.954 9.426 ( 8.026 4.634 0.422) 9.277 9.806 ( -2.671 -1.542 -2.121) 3.744 9.897 ( -1.355 -0.782 2.653) 3.080 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -11.363 -6.561 -0.986) 13.158 1.419 ( -9.160 -5.288 0.175) 10.578 1.525 ( 2.800 1.617 -0.239) 3.242 1.695 ( 7.981 4.608 4.451) 10.234 2.046 ( 2.834 1.636 1.408) 3.563 2.115 ( 7.520 4.342 3.635) 9.413 3.101 ( -25.092 -14.487 -5.221) 29.441 3.191 ( -3.613 -2.086 -20.437) 20.859 3.418 ( 15.500 8.949 -12.876) 22.048 3.456 ( -7.271 -4.198 -4.583) 9.566 4.090 ( 14.599 8.429 7.979) 18.651 4.135 ( -0.728 -0.420 16.551) 16.572 4.433 ( -1.827 -1.055 3.713) 4.270 4.492 ( -0.433 -0.250 1.880) 1.946 4.650 ( -0.650 -0.375 -0.314) 0.814 4.885 ( -0.896 -0.517 6.707) 6.787 5.254 ( -1.472 -0.850 -3.442) 3.839 5.409 ( 1.322 0.763 1.313) 2.014 7.139 ( 0.233 0.135 -1.756) 1.776 7.275 ( 0.635 0.367 3.434) 3.512 7.356 ( -4.539 -2.621 -4.976) 7.227 7.667 ( 8.194 4.731 1.191) 9.536 7.826 ( -9.444 -5.453 0.783) 10.933 7.949 ( 5.784 3.339 -0.146) 6.680 8.300 ( -1.741 -1.005 -3.303) 3.867 8.521 ( 3.950 2.280 1.245) 4.728 9.311 ( -3.526 -2.036 -5.921) 7.186 9.594 ( 5.460 3.152 3.136) 7.041 9.748 ( -0.299 -0.173 -4.235) 4.249 9.898 ( 0.026 0.015 2.229) 2.229 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -13.029 -7.523 -1.516) 15.121 1.160 ( -13.681 -7.899 -0.267) 15.799 1.623 ( 6.266 3.617 0.348) 7.243 1.890 ( 5.344 3.086 2.132) 6.529 2.164 ( 5.623 3.246 3.977) 7.614 2.312 ( 5.619 3.244 4.690) 8.006 2.490 ( -24.186 -13.964 -1.938) 27.995 2.984 ( -4.144 -2.392 -17.426) 18.071 3.281 ( -6.591 -3.805 -2.898) 8.144 3.660 ( 13.570 7.835 -13.516) 20.693 4.162 ( -4.980 -2.875 14.722) 15.806 4.381 ( 6.239 3.602 5.356) 8.977 4.451 ( 3.717 2.146 1.007) 4.408 4.503 ( 1.254 0.724 -2.596) 2.973 4.664 ( 0.991 0.572 2.481) 2.732 4.893 ( -1.432 -0.827 5.209) 5.465 5.210 ( -1.008 -0.582 -1.759) 2.109 5.426 ( -0.151 -0.087 0.582) 0.608 7.100 ( -3.393 -1.959 -0.024) 3.918 7.289 ( 1.278 0.738 -3.745) 4.025 7.306 ( 0.473 0.273 2.516) 2.575 7.648 ( -6.456 -3.728 0.005) 7.455 7.850 ( 7.366 4.253 1.440) 8.627 8.085 ( 6.641 3.834 -1.193) 7.761 8.255 ( -1.140 -0.658 -1.885) 2.299 8.619 ( 4.622 2.668 -0.004) 5.337 9.186 ( -4.579 -2.644 -4.912) 7.217 9.625 ( -3.379 -1.951 1.353) 4.130 9.808 ( 6.555 3.784 -2.048) 7.841 9.921 ( 0.698 0.403 2.182) 2.326 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -14.483 -8.362 3.153) 17.018 0.832 ( -16.225 -9.368 2.687) 18.927 1.617 ( -30.955 -17.872 4.692) 36.051 1.778 ( 6.772 3.910 0.142) 7.821 2.216 ( 5.745 3.317 -4.741) 8.153 2.327 ( 6.268 3.619 5.587) 9.143 2.537 ( 5.908 3.411 6.618) 9.504 2.808 ( -3.186 -1.839 -12.724) 13.245 3.127 ( -6.645 -3.837 0.204) 7.676 3.835 ( 9.018 5.207 -11.352) 15.405 4.127 ( -4.891 -2.824 10.624) 12.032 4.458 ( 2.023 1.168 3.049) 3.841 4.517 ( 1.729 0.998 -2.212) 2.979 4.583 ( 5.666 3.271 -3.451) 7.397 4.693 ( -0.103 -0.060 1.928) 1.931 4.896 ( -1.008 -0.582 4.391) 4.542 5.185 ( -0.685 -0.396 -0.707) 1.061 5.419 ( -0.642 -0.371 0.238) 0.779 7.030 ( -2.527 -1.459 0.692) 2.999 7.322 ( 2.410 1.392 -2.009) 3.433 7.323 ( 0.228 0.131 0.357) 0.443 7.540 ( -3.679 -2.124 -1.555) 4.523 8.001 ( 5.271 3.043 2.096) 6.438 8.220 ( 6.034 3.484 -0.872) 7.022 8.229 ( -0.154 -0.089 -0.377) 0.417 8.729 ( 5.692 3.287 -0.933) 6.639 9.057 ( -4.447 -2.568 -3.613) 6.279 9.524 ( -5.475 -3.161 -0.980) 6.397 9.936 ( 5.189 2.996 0.031) 5.992 9.953 ( 0.732 0.423 3.159) 3.270 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.000 8.834 17.883) 19.946 0.819 ( -0.000 7.916 20.121) 21.622 1.443 ( -0.000 19.479 27.965) 34.081 1.877 ( 0.000 -3.483 -0.993) 3.621 2.188 ( 0.000 -8.557 -7.941) 11.674 2.442 ( 0.000 2.847 -6.457) 7.057 2.659 ( 0.000 0.610 -0.925) 1.108 2.720 ( 0.000 -10.763 5.469) 12.073 3.106 ( -0.000 7.505 9.377) 12.011 3.801 ( 0.000 -12.429 -8.184) 14.881 4.164 ( -0.000 9.506 2.984) 9.964 4.474 ( 0.000 -2.010 -9.962) 10.162 4.551 ( 0.000 -1.077 0.261) 1.108 4.603 ( 0.000 0.512 -1.742) 1.816 4.733 ( 0.000 -8.272 3.424) 8.953 4.933 ( -0.000 2.899 1.280) 3.169 5.157 ( 0.000 0.147 -0.998) 1.009 5.343 ( -0.000 5.256 -3.659) 6.404 7.031 ( -0.000 1.017 2.142) 2.371 7.150 ( -0.000 10.508 -3.636) 11.120 7.327 ( 0.000 -1.615 -1.669) 2.322 7.358 ( 0.000 1.167 -1.719) 2.078 8.204 ( -0.000 -3.927 6.954) 7.987 8.357 ( 0.000 -5.920 2.168) 6.304 8.380 ( 0.000 -5.648 5.023) 7.558 8.814 ( 0.000 -7.067 -2.884) 7.632 8.928 ( -0.000 2.123 -1.931) 2.870 9.311 ( -0.000 6.915 -5.387) 8.766 10.044 ( 0.000 -3.113 1.061) 3.289 10.056 ( -0.000 -0.994 1.528) 1.822 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 3.525 8.512 15.059) 17.653 1.036 ( 3.970 5.917 15.052) 16.654 1.809 ( -2.557 -3.492 0.806) 4.402 1.895 ( 11.715 16.606 14.010) 24.684 2.047 ( -2.105 -6.089 -6.319) 9.024 2.377 ( -3.548 1.903 -5.188) 6.567 2.479 ( -11.182 -8.618 5.244) 15.060 2.827 ( 10.949 -0.346 -0.377) 10.961 3.285 ( 7.279 2.560 10.937) 13.385 3.603 ( 0.398 -15.222 -12.159) 19.486 4.249 ( -4.134 9.401 1.845) 10.434 4.334 ( -6.207 -0.840 -9.555) 11.425 4.560 ( 0.325 -1.117 1.664) 2.031 4.606 ( 0.479 0.144 0.468) 0.686 4.710 ( 1.921 -4.392 2.231) 5.287 4.942 ( -3.358 4.213 1.743) 5.663 5.167 ( 1.985 -0.045 -0.601) 2.075 5.358 ( -1.008 3.233 -2.641) 4.294 7.054 ( 0.271 1.411 2.475) 2.861 7.265 ( 3.236 7.321 -3.743) 8.836 7.286 ( -0.213 -1.434 -1.529) 2.107 7.364 ( 0.661 0.930 -1.426) 1.826 8.148 ( -5.529 -5.684 5.062) 9.407 8.304 ( -0.065 -6.345 2.868) 6.963 8.339 ( -1.399 -5.971 4.141) 7.400 8.705 ( -2.755 -7.176 -2.850) 8.198 8.990 ( 5.558 3.868 -2.564) 7.241 9.367 ( 2.373 6.215 -6.048) 8.991 10.002 ( -1.360 -4.211 1.201) 4.586 10.023 ( -3.412 -1.313 1.167) 3.837 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.676 3.926 10.617) 12.247 1.261 ( 5.385 6.879 8.819) 12.413 1.742 ( -2.713 -1.983 4.287) 5.447 1.930 ( -1.077 -3.046 -6.193) 6.985 2.062 ( -9.801 -1.535 2.415) 10.210 2.218 ( -8.324 -6.934 -2.446) 11.107 2.529 ( 14.885 8.705 -0.245) 17.245 3.078 ( 15.253 5.028 4.837) 16.773 3.342 ( 3.262 -17.813 -11.546) 21.476 3.549 ( 8.231 0.604 7.778) 11.341 4.140 ( -10.936 4.626 -6.614) 13.592 4.211 ( -9.531 2.969 -3.140) 10.465 4.543 ( -0.994 -3.666 2.532) 4.565 4.625 ( -1.353 1.682 4.039) 4.580 4.727 ( 1.336 -1.139 1.827) 2.534 4.932 ( -5.037 5.000 3.557) 7.939 5.217 ( 4.269 -0.596 0.406) 4.330 5.344 ( -1.319 1.554 -2.505) 3.230 7.109 ( 2.717 1.293 2.505) 3.916 7.222 ( -2.102 -0.354 -1.947) 2.887 7.367 ( 2.048 1.454 -2.425) 3.491 7.404 ( 3.938 3.646 -1.236) 5.507 8.006 ( -6.878 -6.125 3.497) 9.851 8.233 ( -2.838 -6.260 2.551) 7.331 8.326 ( 2.268 -3.131 3.134) 4.976 8.548 ( -5.311 -7.139 -4.278) 9.873 9.137 ( 8.716 4.218 -2.159) 9.921 9.412 ( 1.132 4.871 -6.644) 8.316 9.938 ( -4.046 -2.186 0.484) 4.624 9.949 ( -2.177 -3.642 1.270) 4.429 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 4.812 2.070 5.557) 7.637 1.440 ( 4.240 5.283 5.427) 8.679 1.705 ( -4.958 -2.958 4.716) 7.454 1.794 ( -15.791 -5.499 2.696) 16.937 1.919 ( 3.842 3.188 -0.504) 5.017 2.053 ( -3.019 -4.697 -4.714) 7.307 2.833 ( 17.160 4.617 -9.939) 20.361 3.107 ( 4.308 -17.570 -18.145) 25.623 3.492 ( 16.833 4.252 11.112) 20.613 3.686 ( -0.680 2.998 -1.526) 3.432 3.961 ( -17.762 6.936 -2.290) 19.206 4.048 ( -1.560 -2.158 2.921) 3.952 4.499 ( -1.793 -3.961 3.774) 5.758 4.630 ( -3.683 2.237 4.175) 6.000 4.732 ( -2.804 1.139 2.027) 3.643 4.928 ( -3.117 3.069 5.712) 7.195 5.276 ( 2.331 -0.888 -2.133) 3.282 5.330 ( 0.986 0.678 0.011) 1.197 7.145 ( -0.383 0.255 -1.055) 1.151 7.233 ( 1.819 2.983 1.511) 3.807 7.401 ( 3.974 -0.969 -1.811) 4.473 7.469 ( 1.785 1.150 -2.678) 3.417 7.888 ( -3.190 -3.349 3.711) 5.930 8.129 ( -6.340 -4.658 3.022) 8.427 8.359 ( -1.899 -6.391 -4.882) 8.264 8.378 ( 2.627 -2.059 0.081) 3.339 9.316 ( 9.114 3.717 -1.341) 9.934 9.413 ( -1.223 4.417 -6.385) 7.860 9.845 ( -4.604 -1.210 -0.775) 4.823 9.905 ( -0.367 -3.492 1.882) 3.984 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -5.209 -4.695 -0.389) 7.023 1.502 ( -6.064 -2.148 3.917) 7.532 1.553 ( -5.963 1.007 0.274) 6.054 1.665 ( 2.705 2.492 4.740) 6.000 1.982 ( 2.787 -2.499 -0.959) 3.864 2.091 ( 6.744 7.745 4.289) 11.129 2.894 ( 5.479 -17.510 -17.712) 25.502 3.084 ( 14.878 0.643 -10.738) 18.359 3.434 ( -19.526 0.550 -7.917) 21.077 3.657 ( -12.093 7.222 -6.785) 15.634 3.974 ( 12.855 6.369 9.038) 16.955 4.141 ( 6.096 -4.668 11.954) 14.208 4.470 ( -0.824 -1.524 3.369) 3.789 4.597 ( -5.525 2.235 3.488) 6.905 4.687 ( -4.420 0.470 2.397) 5.050 4.950 ( -1.544 0.955 6.082) 6.347 5.249 ( -1.221 0.211 -3.721) 3.922 5.381 ( 2.987 -0.791 1.169) 3.304 7.142 ( -0.457 2.631 -1.606) 3.116 7.275 ( 0.117 -0.916 1.766) 1.993 7.375 ( -2.550 -1.582 -4.213) 5.172 7.554 ( 8.716 1.139 0.171) 8.792 7.893 ( 1.333 -0.534 1.525) 2.094 7.959 ( -8.506 -2.923 1.272) 9.083 8.257 ( 0.699 -4.531 -3.578) 5.816 8.449 ( 5.381 -1.109 0.211) 5.498 9.350 ( -4.153 3.569 -6.020) 8.138 9.516 ( 8.896 3.949 0.150) 9.734 9.760 ( -3.722 -0.887 -1.357) 4.060 9.893 ( 0.879 -2.241 1.783) 2.996 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -12.779 -4.678 0.415) 13.614 1.327 ( -12.604 -3.470 -0.083) 13.073 1.558 ( 3.766 0.808 1.441) 4.113 1.829 ( 7.250 3.811 2.532) 8.572 2.061 ( 7.669 -1.656 1.623) 8.012 2.323 ( 5.455 10.063 6.473) 13.150 2.711 ( 1.456 -14.623 -12.746) 19.453 2.880 ( -23.033 -5.487 -4.179) 24.044 3.399 ( 13.842 6.894 -12.561) 19.923 3.470 ( -12.522 7.666 -7.408) 16.445 4.224 ( 1.542 -7.546 12.045) 14.297 4.281 ( 12.223 3.023 4.307) 13.307 4.477 ( -0.125 0.775 0.078) 0.789 4.545 ( -5.530 2.234 3.848) 7.098 4.654 ( 0.121 -1.638 2.513) 3.002 4.956 ( -2.271 -0.321 4.735) 5.262 5.214 ( -1.181 0.709 -2.402) 2.769 5.412 ( 1.465 -1.268 0.266) 1.955 7.130 ( -2.925 -0.906 0.042) 3.063 7.249 ( 0.897 0.196 -3.741) 3.852 7.341 ( -0.917 0.752 2.125) 2.434 7.686 ( 1.300 0.525 -6.180) 6.337 7.789 ( 0.403 -1.608 4.736) 5.018 8.011 ( 5.511 2.536 0.900) 6.133 8.223 ( 0.892 -3.100 -1.437) 3.531 8.532 ( 5.952 -0.777 -0.692) 6.042 9.259 ( -6.539 3.660 -5.123) 9.078 9.678 ( -3.504 -0.232 0.812) 3.604 9.702 ( 8.104 2.338 -1.598) 8.584 9.910 ( 1.730 -1.259 1.850) 2.829 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -14.031 -2.542 4.348) 14.907 1.065 ( -15.756 -2.686 2.542) 16.184 1.679 ( 7.749 1.088 0.968) 7.884 1.939 ( -4.568 -0.466 3.450) 5.744 2.161 ( 1.381 -5.256 -0.521) 5.459 2.286 ( -9.096 0.221 0.776) 9.132 2.584 ( -3.015 -0.514 0.059) 3.059 2.681 ( 6.326 3.005 -2.611) 7.474 3.288 ( -11.805 4.581 -2.717) 12.951 3.631 ( 13.516 7.488 -13.186) 20.313 4.210 ( -2.317 -7.517 10.962) 13.493 4.439 ( 2.840 -2.069 -2.300) 4.200 4.496 ( 2.949 1.538 1.712) 3.741 4.533 ( 0.372 3.249 1.214) 3.489 4.677 ( 2.041 -1.790 1.251) 2.989 4.932 ( -2.018 -2.096 3.534) 4.578 5.192 ( -0.997 0.629 -1.104) 1.615 5.414 ( 0.317 -1.104 -0.262) 1.178 7.057 ( -2.919 -2.144 0.860) 3.722 7.277 ( 2.533 1.779 -2.691) 4.101 7.347 ( -0.959 0.875 1.564) 2.033 7.576 ( -5.064 -1.449 -5.105) 7.335 7.926 ( 7.873 0.534 3.210) 8.519 8.142 ( 6.461 2.724 0.388) 7.023 8.212 ( 1.052 -0.811 0.083) 1.331 8.626 ( 6.722 -0.128 -1.041) 6.803 9.149 ( -7.388 3.616 -3.895) 9.101 9.583 ( -5.146 -1.427 -2.287) 5.809 9.860 ( 7.004 2.090 1.044) 7.383 9.944 ( 2.041 -1.202 2.460) 3.415 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 5.930 12.614) 13.938 1.185 ( -0.000 6.107 16.735) 17.814 1.807 ( 0.000 -3.297 2.306) 4.024 1.932 ( 0.000 -0.153 -8.580) 8.582 2.065 ( -0.000 11.736 8.963) 14.767 2.359 ( 0.000 -1.719 -11.332) 11.461 2.542 ( 0.000 -13.700 6.381) 15.113 2.733 ( -0.000 4.170 8.265) 9.258 3.297 ( -0.000 -0.178 10.400) 10.402 3.341 ( 0.000 -19.452 -14.836) 24.464 4.329 ( 0.000 1.395 -10.776) 10.866 4.395 ( -0.000 10.598 0.854) 10.632 4.568 ( 0.000 -3.579 1.940) 4.071 4.607 ( -0.000 2.523 5.035) 5.632 4.691 ( -0.000 0.796 1.153) 1.401 4.999 ( -0.000 3.071 -0.247) 3.081 5.144 ( 0.000 -0.268 -0.560) 0.621 5.393 ( -0.000 3.410 -1.798) 3.855 7.086 ( -0.000 1.503 1.995) 2.498 7.258 ( 0.000 -3.397 -1.114) 3.575 7.288 ( -0.000 7.184 -1.339) 7.307 7.358 ( 0.000 2.057 -3.361) 3.940 8.183 ( 0.000 -6.647 6.246) 9.121 8.237 ( 0.000 -8.040 1.549) 8.188 8.305 ( 0.000 -7.304 3.741) 8.207 8.635 ( 0.000 -6.908 -3.891) 7.928 8.962 ( -0.000 3.156 -1.188) 3.372 9.378 ( -0.000 7.194 -6.093) 9.428 9.969 ( 0.000 -5.875 0.890) 5.942 10.044 ( 0.000 -1.889 0.507) 1.956 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.097 3.315 10.243) 10.968 1.335 ( 0.718 5.639 12.403) 13.643 1.794 ( -1.429 -0.636 5.913) 6.117 1.867 ( 0.415 -2.450 -6.521) 6.978 2.156 ( -3.661 0.957 -7.419) 8.329 2.282 ( -3.541 -6.189 0.317) 7.137 2.409 ( 1.051 -0.635 -0.219) 1.247 2.959 ( 10.733 6.079 11.287) 16.719 3.043 ( 0.335 -20.564 -14.507) 25.169 3.434 ( 9.146 -2.825 9.390) 13.409 4.241 ( -5.349 3.338 -9.142) 11.105 4.426 ( -7.470 8.178 -3.246) 11.542 4.539 ( -0.709 -2.997 3.073) 4.350 4.684 ( 0.631 3.034 5.859) 6.628 4.721 ( 0.655 2.381 1.569) 2.925 5.026 ( 0.195 3.202 -1.018) 3.365 5.156 ( 1.825 -0.778 1.168) 2.302 5.387 ( -2.617 2.178 -1.274) 3.636 7.111 ( 0.711 1.171 1.845) 2.298 7.217 ( -0.376 -2.848 -0.419) 2.903 7.359 ( 0.206 1.648 -2.849) 3.298 7.368 ( 2.746 4.640 -1.263) 5.538 8.076 ( -6.246 -7.480 4.500) 10.734 8.194 ( 0.590 -7.077 1.502) 7.259 8.273 ( 1.374 -4.593 2.729) 5.517 8.527 ( -2.897 -6.726 -4.124) 8.405 9.035 ( 5.766 2.972 -0.796) 6.535 9.415 ( 0.665 6.634 -6.092) 9.032 9.913 ( -0.068 -6.230 1.011) 6.312 9.996 ( -3.253 -2.184 -0.057) 3.918 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 2.070 1.656 7.597) 8.046 1.469 ( 2.196 5.078 6.515) 8.548 1.786 ( -3.615 -1.970 3.427) 5.356 1.878 ( 3.251 3.042 2.078) 4.913 2.002 ( -4.082 -8.711 -6.346) 11.524 2.051 ( -13.931 -1.642 3.840) 14.544 2.558 ( 12.797 3.085 -8.751) 15.807 2.758 ( 2.468 -19.616 -16.779) 25.931 3.330 ( 15.943 4.864 11.472) 20.235 3.628 ( 9.676 -1.456 6.048) 11.503 4.118 ( -7.145 2.633 -5.392) 9.331 4.279 ( -14.568 5.510 -3.507) 15.965 4.513 ( -1.391 -2.900 3.109) 4.473 4.714 ( -2.564 3.034 0.050) 3.973 4.789 ( 0.988 2.372 5.724) 6.274 5.041 ( -2.254 3.226 0.080) 3.937 5.203 ( 3.877 -1.624 2.064) 4.682 5.345 ( -2.694 0.730 -1.323) 3.089 7.153 ( 0.729 0.769 1.676) 1.983 7.216 ( 3.099 0.825 -0.153) 3.211 7.357 ( -0.119 0.414 -1.351) 1.418 7.423 ( 1.766 0.394 -2.742) 3.285 7.936 ( -4.966 -6.110 4.605) 9.122 8.153 ( 0.355 -4.309 1.931) 4.735 8.288 ( 2.200 -2.913 0.493) 3.684 8.352 ( -6.096 -5.942 -5.302) 10.029 9.187 ( 9.184 2.725 0.013) 9.580 9.443 ( -0.508 6.367 -5.957) 8.734 9.868 ( 0.659 -5.478 1.390) 5.690 9.909 ( -4.597 -1.512 -0.388) 4.854 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.441 -0.345 3.297) 3.344 1.569 ( 0.828 1.847 1.855) 2.745 1.716 ( -6.855 -3.158 6.792) 10.154 1.728 ( -10.492 -1.940 -0.681) 10.692 1.915 ( -0.066 -2.259 -3.362) 4.051 2.088 ( 6.809 8.129 6.920) 12.662 2.539 ( 4.534 -15.536 -14.798) 21.929 2.774 ( 15.677 2.522 -9.466) 18.486 3.642 ( 2.922 2.726 2.043) 4.488 3.721 ( 1.248 4.359 -3.803) 5.918 4.036 ( -3.233 -2.801 6.658) 7.913 4.078 ( -6.340 2.437 -0.007) 6.792 4.488 ( -0.884 -2.445 3.947) 4.726 4.672 ( -3.447 1.347 -3.583) 5.151 4.825 ( -4.367 1.266 6.970) 8.322 5.019 ( -2.621 0.813 1.718) 3.238 5.253 ( 0.547 1.014 -0.753) 1.377 5.320 ( 1.991 -1.817 -0.043) 2.696 7.178 ( -0.240 3.600 0.338) 3.624 7.294 ( 0.313 1.172 1.685) 2.076 7.340 ( 0.546 -1.287 -4.153) 4.382 7.427 ( 4.907 -2.350 -0.698) 5.485 7.882 ( 0.207 -2.776 4.152) 4.999 8.092 ( -10.265 -2.821 -0.614) 10.663 8.169 ( 2.118 -3.943 -2.499) 5.126 8.347 ( 4.688 -1.291 -1.183) 5.004 9.371 ( 8.110 2.955 0.468) 8.644 9.445 ( -1.200 5.638 -4.947) 7.597 9.819 ( -4.364 -0.913 -0.306) 4.469 9.852 ( 1.489 -3.640 1.297) 4.141 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -9.709 -1.741 1.137) 9.929 1.494 ( -9.793 -1.635 1.614) 10.059 1.556 ( -2.355 -0.478 0.189) 2.410 1.768 ( 4.634 0.295 4.009) 6.135 1.935 ( 5.132 -1.417 -0.976) 5.412 2.340 ( 11.986 -0.392 -3.263) 12.428 2.433 ( 1.486 1.258 -0.683) 2.064 3.002 ( 12.125 3.663 -7.722) 14.835 3.404 ( -19.777 5.398 -6.127) 21.396 3.717 ( -10.889 6.970 -5.641) 14.106 4.094 ( 10.574 -2.388 2.955) 11.236 4.157 ( 7.405 -7.420 10.697) 14.977 4.487 ( -0.130 -1.018 2.171) 2.401 4.595 ( -2.286 -1.646 -3.526) 4.513 4.762 ( -7.729 0.026 6.452) 10.068 4.995 ( -1.257 -2.369 1.940) 3.310 5.240 ( -1.868 2.233 -1.881) 3.466 5.359 ( 3.322 -1.654 0.081) 3.712 7.201 ( -4.709 2.117 0.381) 5.177 7.233 ( -0.732 1.338 -2.623) 3.034 7.341 ( 1.423 -2.067 1.312) 2.832 7.554 ( 9.600 0.635 -2.320) 9.897 7.858 ( -6.639 -1.325 -1.330) 6.900 7.961 ( 2.611 -1.136 2.310) 3.666 8.181 ( 1.053 -0.564 1.234) 1.717 8.415 ( 5.963 -0.870 -2.073) 6.373 9.380 ( -5.720 5.433 -4.261) 8.966 9.573 ( 8.984 1.310 0.364) 9.087 9.743 ( -3.925 0.236 0.105) 3.933 9.866 ( 2.516 -2.302 1.103) 3.584 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -11.779 0.953 3.744) 12.396 1.305 ( -12.529 0.269 1.412) 12.611 1.588 ( 4.297 -0.463 2.809) 5.155 1.881 ( 7.251 -1.462 1.511) 7.549 2.006 ( 6.768 -3.692 -1.925) 7.946 2.321 ( 4.963 -8.226 -9.045) 13.195 2.643 ( -2.384 12.409 3.794) 13.193 2.918 ( -17.870 7.519 8.123) 21.020 3.394 ( 13.329 9.603 -13.022) 20.963 3.538 ( -13.627 6.009 -2.850) 15.163 4.182 ( 3.388 -10.122 7.505) 13.048 4.292 ( 9.482 -4.681 -1.114) 10.633 4.459 ( -0.690 -0.962 -0.846) 1.455 4.563 ( 1.697 -3.270 0.859) 3.783 4.691 ( -4.429 0.455 4.881) 6.606 4.946 ( -1.500 -5.119 1.289) 5.488 5.223 ( -1.772 2.279 -0.855) 3.011 5.387 ( 1.583 -0.593 -0.825) 1.881 7.115 ( -4.543 0.068 0.669) 4.593 7.256 ( 0.347 2.910 -2.429) 3.806 7.355 ( 1.119 -1.748 1.925) 2.830 7.614 ( -2.709 1.136 -7.046) 7.634 7.816 ( 5.337 -1.017 3.191) 6.301 8.058 ( 6.416 0.047 2.261) 6.803 8.209 ( 0.501 2.308 2.003) 3.097 8.502 ( 6.846 -0.282 -2.225) 7.204 9.292 ( -7.488 4.481 -3.342) 9.344 9.619 ( -2.187 -1.694 -3.805) 4.704 9.780 ( 5.597 2.199 3.346) 6.882 9.898 ( 2.816 -1.885 0.953) 3.520 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.000 1.772 8.113) 8.304 1.457 ( -0.000 3.333 12.690) 13.120 1.808 ( 0.000 -0.450 -5.938) 5.955 1.853 ( -0.000 0.980 9.087) 9.139 2.084 ( 0.000 -9.842 -10.552) 14.429 2.267 ( -0.000 7.590 -5.950) 9.644 2.419 ( 0.000 -7.312 4.711) 8.698 2.764 ( 0.000 -18.665 -15.556) 24.297 2.999 ( -0.000 6.270 12.988) 14.423 3.367 ( -0.000 -5.562 10.072) 11.505 4.271 ( 0.000 4.845 -8.801) 10.046 4.519 ( -0.000 4.418 -4.933) 6.622 4.550 ( -0.000 -0.674 2.395) 2.488 4.739 ( -0.000 3.668 5.229) 6.387 4.773 ( -0.000 3.772 3.147) 4.913 5.013 ( 0.000 0.919 -3.846) 3.954 5.153 ( -0.000 0.183 1.874) 1.883 5.427 ( -0.000 1.776 -0.730) 1.920 7.113 ( 0.000 -0.236 -0.003) 0.236 7.190 ( 0.000 -3.366 1.320) 3.616 7.349 ( 0.000 1.579 -2.065) 2.600 7.395 ( -0.000 4.137 -0.423) 4.159 8.092 ( 0.000 -8.968 3.624) 9.673 8.128 ( 0.000 -4.578 1.175) 4.727 8.240 ( 0.000 -2.682 2.097) 3.405 8.464 ( 0.000 -5.338 -3.915) 6.620 9.009 ( -0.000 1.869 0.836) 2.047 9.439 ( -0.000 6.904 -5.429) 8.783 9.853 ( 0.000 -6.872 0.845) 6.924 9.998 ( 0.000 -2.639 -0.370) 2.665 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 1.878 0.003 6.172) 6.451 1.543 ( -0.410 2.303 7.689) 8.037 1.787 ( 0.632 -0.109 -3.121) 3.186 1.908 ( -0.440 -6.497 3.056) 7.193 1.941 ( -1.372 0.581 -0.386) 1.539 2.272 ( -6.765 2.101 1.473) 7.235 2.385 ( 4.611 0.163 -4.996) 6.800 2.485 ( -2.901 -14.202 -11.493) 18.499 3.213 ( 10.188 3.104 9.334) 14.162 3.458 ( 10.316 -6.370 8.293) 14.689 4.227 ( -5.178 5.263 -7.198) 10.311 4.475 ( -6.107 3.591 -6.146) 9.379 4.536 ( -2.322 -1.276 3.685) 4.538 4.778 ( -2.577 2.121 -2.321) 4.065 4.825 ( 1.515 2.452 5.629) 6.324 5.031 ( 3.120 1.528 -2.752) 4.432 5.170 ( 0.821 -1.211 2.259) 2.692 5.406 ( -3.401 0.987 -0.573) 3.587 7.128 ( 2.685 -0.361 -0.180) 2.715 7.181 ( 0.997 -1.845 2.205) 3.043 7.355 ( 0.202 1.404 -1.872) 2.349 7.421 ( -0.768 1.915 0.180) 2.071 7.982 ( -4.695 -7.495 3.486) 9.507 8.104 ( 0.788 -2.949 -0.080) 3.054 8.244 ( 1.346 -0.939 0.371) 1.683 8.373 ( -4.084 -3.559 -2.635) 6.024 9.083 ( 5.988 1.320 1.985) 6.445 9.476 ( 0.090 7.041 -4.858) 8.555 9.804 ( 1.009 -6.174 1.195) 6.369 9.951 ( -2.546 -1.837 -0.396) 3.165 ======================= Grid point 125 (49/85) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 1.607 -1.664 4.022) 4.639 1.578 ( 0.098 0.323 0.278) 0.437 1.747 ( -1.290 -6.527 0.349) 6.663 1.829 ( -3.255 0.503 -0.577) 3.344 1.971 ( 0.038 -0.129 1.574) 1.580 2.104 ( -9.537 -4.337 -2.807) 10.846 2.369 ( 1.999 4.138 4.074) 6.141 2.526 ( 11.237 4.026 -7.151) 13.915 3.465 ( 14.090 -2.509 4.937) 15.139 3.651 ( 11.927 -3.072 4.734) 13.195 4.114 ( -8.852 2.900 -3.784) 10.054 4.316 ( -12.608 3.520 -4.401) 13.810 4.506 ( -1.698 -2.386 3.822) 4.814 4.708 ( -3.409 0.340 -6.296) 7.168 4.895 ( 1.075 -0.528 5.340) 5.473 5.061 ( -1.308 1.730 -3.071) 3.760 5.199 ( 4.078 -2.538 2.807) 5.564 5.342 ( -4.130 0.692 -0.745) 4.254 7.187 ( 3.326 -0.106 1.604) 3.694 7.226 ( 4.785 0.436 0.001) 4.805 7.355 ( -0.114 0.574 -0.974) 1.136 7.396 ( -3.943 0.967 -0.039) 4.060 7.881 ( -1.844 -5.420 4.068) 7.023 8.089 ( 0.465 -2.534 -3.802) 4.593 8.241 ( -7.495 0.423 1.567) 7.669 8.266 ( 2.512 -0.105 -1.976) 3.198 9.244 ( 9.502 0.994 3.130) 10.054 9.506 ( -1.385 6.814 -4.311) 8.181 9.786 ( 2.011 -4.551 1.478) 5.190 9.883 ( -3.794 -0.498 -0.395) 3.847 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.990 -1.618 3.288) 3.796 1.550 ( -2.295 -0.738 -3.765) 4.471 1.666 ( -3.021 -5.747 2.600) 6.994 1.713 ( -6.061 -3.430 -1.376) 7.099 1.936 ( -4.337 4.163 3.717) 7.068 2.049 ( 9.170 -5.941 -8.050) 13.571 2.563 ( 1.976 15.919 11.593) 19.792 2.753 ( 15.350 6.778 -7.926) 18.558 3.677 ( 10.176 -3.806 2.070) 11.060 3.741 ( -5.374 5.174 -5.009) 8.986 4.014 ( 2.994 -7.443 6.521) 10.338 4.104 ( -12.248 1.872 -3.169) 12.788 4.489 ( -0.278 -2.897 4.381) 5.260 4.602 ( -3.812 -1.077 -7.318) 8.322 4.897 ( -3.485 -3.023 5.935) 7.517 4.986 ( -2.984 -2.869 -3.522) 5.436 5.277 ( 4.725 -0.496 0.889) 4.834 5.293 ( -2.493 1.735 -0.667) 3.110 7.240 ( 2.542 -1.222 1.329) 3.118 7.272 ( -2.558 -0.515 -2.061) 3.325 7.356 ( -3.431 5.055 2.213) 6.498 7.391 ( 7.581 -0.118 -1.388) 7.708 7.877 ( 2.806 -3.255 4.128) 5.959 7.976 ( -6.300 -0.638 -6.140) 8.820 8.218 ( -1.764 3.332 5.254) 6.467 8.304 ( 4.417 0.026 -3.677) 5.747 9.430 ( 9.000 0.181 3.279) 9.581 9.498 ( -3.664 5.233 -3.448) 7.259 9.798 ( 1.266 -1.843 1.217) 2.546 9.818 ( -2.503 0.039 -0.738) 2.610 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -9.091 2.463 1.456) 9.530 1.494 ( -9.068 -0.535 1.379) 9.188 1.544 ( 2.445 -1.231 1.250) 3.009 1.701 ( 7.739 -9.270 0.077) 12.076 1.949 ( -1.343 3.474 1.214) 3.917 2.096 ( 7.429 -4.543 -6.279) 10.736 2.832 ( 1.381 18.997 7.417) 20.441 3.044 ( 14.712 9.899 -7.001) 19.064 3.503 ( -19.829 8.918 0.483) 21.747 3.782 ( -6.212 4.384 -1.728) 7.798 3.967 ( 6.469 -11.209 -1.306) 13.008 4.085 ( 8.032 -10.365 3.315) 13.525 4.474 ( -2.901 -1.511 -1.376) 3.549 4.506 ( 0.951 -3.710 1.380) 4.071 4.808 ( -6.340 -2.041 3.762) 7.650 4.899 ( -0.161 -7.053 -1.324) 7.178 5.279 ( -2.011 3.099 0.092) 3.696 5.341 ( 3.010 -0.038 -0.845) 3.126 7.193 ( -4.247 0.477 -0.565) 4.311 7.259 ( 1.356 -2.562 -0.107) 2.901 7.371 ( -2.913 5.460 2.056) 6.522 7.526 ( 8.427 0.044 -3.526) 9.135 7.844 ( -5.755 1.946 -1.632) 6.291 7.957 ( 6.268 -2.811 3.251) 7.600 8.265 ( -0.860 4.726 4.125) 6.331 8.372 ( 6.308 0.570 -4.135) 7.564 9.434 ( -6.492 4.048 -1.822) 7.865 9.557 ( 4.452 -2.761 -1.018) 5.337 9.781 ( -0.437 2.148 2.054) 3.004 9.836 ( 2.819 -1.351 -0.429) 3.155 ======================= Grid point 133 (52/85) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -0.000 -2.166 5.032) 5.478 1.576 ( 0.000 -3.608 2.223) 4.238 1.773 ( 0.000 2.132 -2.823) 3.537 1.835 ( 0.000 -6.597 -0.419) 6.611 1.963 ( 0.000 -3.026 -0.859) 3.145 2.301 ( -0.000 6.176 -7.685) 9.860 2.323 ( -0.000 1.462 2.530) 2.922 2.505 ( -0.000 -0.396 7.342) 7.353 3.185 ( -0.000 -0.527 5.745) 5.769 3.324 ( 0.000 -9.909 7.298) 12.306 4.282 ( -0.000 5.876 -6.482) 8.749 4.492 ( 0.000 0.612 -5.006) 5.043 4.593 ( -0.000 1.703 1.837) 2.505 4.796 ( 0.000 -1.477 -2.829) 3.192 4.835 ( 0.000 0.159 -1.139) 1.150 5.013 ( -0.000 2.663 1.626) 3.120 5.159 ( 0.000 -1.271 -0.334) 1.314 5.441 ( -0.000 0.545 -0.517) 0.751 7.093 ( 0.000 -0.288 -0.991) 1.032 7.171 ( -0.000 -2.085 3.768) 4.307 7.361 ( -0.000 1.854 -1.504) 2.388 7.454 ( -0.000 1.283 2.371) 2.695 7.972 ( 0.000 -5.620 0.851) 5.684 8.070 ( 0.000 -1.928 -2.066) 2.826 8.233 ( -0.000 -0.671 1.009) 1.211 8.382 ( -0.000 0.135 0.537) 0.553 9.053 ( -0.000 0.107 3.169) 3.170 9.518 ( -0.000 7.265 -3.587) 8.103 9.745 ( 0.000 -5.429 1.276) 5.577 9.955 ( 0.000 -1.042 -0.287) 1.081 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 1.484 -4.740 2.765) 5.685 1.524 ( 1.689 -7.735 -1.952) 8.155 1.723 ( -2.549 -4.219 -4.275) 6.525 1.821 ( 3.555 -0.144 -2.869) 4.570 1.935 ( -2.216 3.144 -0.161) 3.850 2.304 ( -9.294 2.495 3.508) 10.242 2.379 ( 4.417 3.784 -2.325) 6.264 2.562 ( -2.830 13.049 14.549) 19.747 3.236 ( 8.992 -9.580 1.844) 13.267 3.412 ( 13.143 -6.027 5.796) 15.578 4.257 ( -5.523 5.819 -5.035) 9.472 4.444 ( -3.607 0.992 -4.273) 5.679 4.570 ( -4.856 0.122 1.298) 5.028 4.709 ( -2.737 -2.228 -6.854) 7.709 4.847 ( 3.365 -3.276 -1.410) 4.904 5.075 ( 1.008 3.297 0.933) 3.572 5.140 ( 1.177 -3.014 0.133) 3.238 5.412 ( -3.308 0.318 -0.375) 3.345 7.121 ( 3.464 0.898 -0.421) 3.603 7.184 ( 1.012 -2.259 3.183) 4.032 7.369 ( -0.025 1.439 -0.836) 1.665 7.472 ( -1.651 1.712 3.368) 4.123 7.894 ( -3.436 -3.662 0.224) 5.026 8.051 ( 0.633 -0.565 -2.906) 3.028 8.226 ( -0.088 -0.533 -0.875) 1.028 8.376 ( -4.063 3.136 2.640) 5.772 9.131 ( 6.658 -0.524 4.325) 7.957 9.565 ( -0.466 6.566 -2.291) 6.970 9.723 ( 1.616 -3.389 1.183) 3.937 9.930 ( -2.246 0.226 -0.324) 2.281 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 2.942 -7.467 -1.167) 8.110 1.498 ( 4.844 -8.229 -0.558) 9.565 1.615 ( -3.247 -1.284 -5.063) 6.150 1.855 ( -0.718 0.167 -5.449) 5.499 1.906 ( -4.248 3.978 1.970) 6.144 2.158 ( -11.809 2.999 9.657) 15.547 2.551 ( 11.927 8.053 -6.220) 15.678 2.793 ( 0.153 17.652 14.309) 22.724 3.340 ( 15.955 -13.043 0.156) 20.608 3.625 ( 13.928 -5.319 3.988) 15.434 4.150 ( -11.095 5.403 -2.569) 12.605 4.307 ( -11.085 1.202 -4.759) 12.123 4.498 ( -1.735 -2.842 1.648) 3.715 4.605 ( -3.307 -1.152 -5.952) 6.906 4.847 ( 3.010 -6.057 -1.895) 7.024 5.033 ( -4.758 -1.796 -2.585) 5.705 5.200 ( 4.695 -0.053 2.310) 5.232 5.358 ( -3.231 1.175 0.164) 3.442 7.185 ( 1.556 -2.709 1.868) 3.640 7.216 ( 5.963 0.055 -0.729) 6.007 7.362 ( -2.151 0.833 -0.702) 2.411 7.490 ( -2.358 5.068 4.185) 6.982 7.830 ( -0.217 -2.976 1.022) 3.154 8.023 ( -2.518 1.746 -4.059) 5.085 8.224 ( 1.933 0.100 -2.773) 3.382 8.356 ( -4.794 5.107 3.934) 8.034 9.292 ( 9.426 -1.360 4.726) 10.632 9.585 ( -2.395 3.932 -0.492) 4.630 9.745 ( 2.454 -0.233 -0.205) 2.474 9.882 ( -3.704 0.964 -0.609) 3.875 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 -7.682 2.094) 7.962 1.386 ( 0.000 -11.936 -4.388) 12.717 1.661 ( 0.000 -2.112 -7.058) 7.367 1.815 ( -0.000 4.887 -1.052) 4.999 2.031 ( -0.000 8.704 2.323) 9.008 2.340 ( -0.000 6.776 -5.882) 8.973 2.491 ( -0.000 0.126 13.762) 13.763 2.836 ( -0.000 16.277 16.567) 23.225 3.012 ( 0.000 -18.911 -1.580) 18.977 3.266 ( 0.000 -4.084 3.842) 5.607 4.332 ( -0.000 5.831 -3.578) 6.841 4.455 ( 0.000 1.038 -2.882) 3.063 4.616 ( 0.000 -1.155 -2.668) 2.908 4.664 ( 0.000 -4.032 -6.901) 7.993 4.754 ( 0.000 -3.296 -3.833) 5.055 5.093 ( 0.000 -2.793 -3.524) 4.497 5.109 ( -0.000 2.312 3.798) 4.446 5.439 ( 0.000 -0.008 -0.479) 0.480 7.106 ( -0.000 2.382 -0.064) 2.383 7.181 ( -0.000 -2.366 3.807) 4.482 7.365 ( 0.000 0.117 -1.207) 1.213 7.522 ( -0.000 0.409 5.732) 5.747 7.909 ( 0.000 0.330 -2.896) 2.915 8.021 ( 0.000 1.555 -3.126) 3.491 8.229 ( 0.000 -0.935 0.970) 1.348 8.465 ( -0.000 4.424 3.444) 5.607 9.087 ( -0.000 -1.728 4.583) 4.898 9.613 ( -0.000 2.464 1.141) 2.716 9.699 ( -0.000 1.733 -0.686) 1.864 9.954 ( -0.000 1.214 -0.627) 1.366 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 1.940 -11.392 -4.238) 12.309 1.329 ( 3.863 -10.463 -0.560) 11.167 1.616 ( -1.338 1.997 -4.846) 5.410 1.862 ( -0.245 5.650 -0.741) 5.703 2.077 ( -6.049 7.940 -0.122) 9.982 2.414 ( 0.508 -0.701 2.334) 2.489 2.470 ( -5.399 6.880 6.778) 11.065 2.886 ( 9.284 -16.916 -3.434) 19.599 3.112 ( 2.015 14.895 16.191) 22.093 3.371 ( 12.209 -4.820 3.724) 13.644 4.331 ( -5.156 6.302 -1.796) 8.338 4.414 ( -5.563 -0.144 -4.946) 7.446 4.493 ( -2.321 -3.649 -4.681) 6.373 4.619 ( -0.275 -1.627 -3.136) 3.544 4.719 ( 1.593 -3.690 -3.957) 5.641 5.037 ( -0.976 -2.976 -3.991) 5.073 5.164 ( 2.056 0.980 2.987) 3.756 5.414 ( -2.392 0.101 0.025) 2.394 7.135 ( 1.016 -2.415 -0.401) 2.651 7.183 ( 0.670 1.751 2.854) 3.415 7.372 ( 1.068 -0.060 -1.075) 1.517 7.559 ( 0.317 -0.628 6.981) 7.016 7.863 ( -3.874 2.995 -3.500) 6.019 8.046 ( 0.484 4.110 -2.496) 4.833 8.210 ( -1.254 -0.396 0.001) 1.315 8.499 ( -3.536 5.195 2.763) 6.865 9.161 ( 7.227 -2.589 5.055) 9.191 9.624 ( 0.132 -2.361 3.352) 4.102 9.740 ( 0.271 6.540 -2.312) 6.942 9.941 ( -2.415 1.521 -1.278) 3.127 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.000 -13.127 -5.148) 14.100 1.173 ( 0.000 -13.584 -1.581) 13.676 1.648 ( -0.000 5.981 -2.495) 6.480 1.925 ( -0.000 6.262 -0.840) 6.318 2.221 ( -0.000 9.499 -2.254) 9.763 2.348 ( 0.000 -11.035 0.111) 11.035 2.564 ( 0.000 -10.432 -8.981) 13.765 2.670 ( -0.000 -1.131 16.178) 16.217 3.223 ( 0.000 -4.481 2.251) 5.014 3.382 ( -0.000 17.531 16.249) 23.904 4.408 ( 0.000 -7.125 -11.533) 13.556 4.425 ( -0.000 6.321 0.163) 6.323 4.469 ( -0.000 0.597 0.450) 0.748 4.520 ( 0.000 -1.999 -5.690) 6.031 4.709 ( 0.000 0.277 -1.381) 1.408 4.986 ( 0.000 -2.528 -4.626) 5.272 5.173 ( -0.000 0.408 2.241) 2.278 5.432 ( 0.000 -0.386 -0.155) 0.416 7.107 ( 0.000 -3.209 -0.543) 3.254 7.224 ( -0.000 3.282 3.091) 4.509 7.341 ( 0.000 -0.666 -1.293) 1.455 7.574 ( -0.000 -3.734 6.388) 7.399 7.921 ( -0.000 6.144 -5.040) 7.946 8.079 ( -0.000 6.504 -0.512) 6.524 8.227 ( -0.000 -0.618 1.124) 1.282 8.597 ( -0.000 5.346 2.304) 5.821 9.093 ( 0.000 -3.761 4.634) 5.968 9.603 ( 0.000 -4.592 3.082) 5.530 9.805 ( -0.000 8.145 -1.251) 8.241 9.967 ( 0.000 1.590 -2.343) 2.832 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 -0.000 22.034) 22.034 0.858 ( -0.000 -0.000 22.034) 22.034 1.461 ( -0.000 -0.000 33.258) 33.258 1.902 ( 0.000 0.000 -1.427) 1.427 2.300 ( 0.000 0.000 -8.490) 8.490 2.300 ( 0.000 0.000 -8.490) 8.490 2.635 ( 0.000 0.000 -1.752) 1.752 2.984 ( -0.000 -0.000 10.677) 10.677 2.984 ( -0.000 -0.000 10.677) 10.677 3.979 ( 0.000 0.000 -3.376) 3.376 3.979 ( 0.000 0.000 -3.376) 3.376 4.424 ( 0.000 0.000 -14.278) 14.278 4.571 ( 0.000 0.000 0.147) 0.147 4.571 ( -0.000 -0.000 0.147) 0.147 4.889 ( -0.000 0.000 0.441) 0.441 4.889 ( -0.000 -0.000 0.441) 0.441 5.147 ( 0.000 0.000 -1.304) 1.304 5.230 ( 0.000 0.000 -4.434) 4.434 7.034 ( -0.000 -0.000 2.362) 2.362 7.034 ( -0.000 -0.000 2.362) 2.362 7.334 ( 0.000 0.000 -1.947) 1.947 7.334 ( 0.000 0.000 -1.947) 1.947 8.298 ( -0.000 -0.000 9.030) 9.030 8.450 ( -0.000 -0.000 3.931) 3.931 8.450 ( -0.000 -0.000 3.931) 3.931 8.887 ( 0.000 0.000 -2.930) 2.930 8.887 ( 0.000 0.000 -2.930) 2.930 9.190 ( 0.000 0.000 -6.545) 6.545 10.073 ( -0.000 -0.000 0.712) 0.712 10.080 ( -0.000 -0.000 1.038) 1.038 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 3.796 2.192 18.170) 18.691 1.072 ( 4.193 2.421 20.035) 20.612 1.776 ( 11.439 6.604 20.694) 24.550 1.864 ( -2.707 -1.563 -0.625) 3.187 2.104 ( -6.240 -3.602 -8.857) 11.417 2.316 ( 0.838 0.484 -5.957) 6.035 2.633 ( -4.750 -2.743 5.687) 7.901 2.845 ( -3.167 -1.829 4.001) 5.421 3.275 ( 9.671 5.584 13.180) 17.275 3.757 ( -8.133 -4.695 -9.541) 13.388 4.105 ( 3.970 2.292 -2.836) 5.391 4.293 ( -3.497 -2.019 -13.949) 14.522 4.579 ( 0.518 0.299 2.937) 2.997 4.589 ( 0.790 0.456 0.262) 0.950 4.857 ( -1.710 -0.987 -0.024) 1.974 4.860 ( -1.703 -0.983 1.327) 2.372 5.155 ( 1.665 0.961 -0.762) 2.068 5.270 ( 3.413 1.970 -4.250) 5.796 7.052 ( 0.552 0.319 2.791) 2.862 7.131 ( 6.130 3.539 0.033) 7.079 7.301 ( -1.320 -0.762 -2.087) 2.584 7.340 ( 1.270 0.733 -1.825) 2.341 8.275 ( -6.457 -3.728 6.714) 10.033 8.422 ( -3.238 -1.870 5.450) 6.610 8.445 ( -3.777 -2.180 3.889) 5.843 8.801 ( -5.294 -3.057 -3.163) 6.883 8.903 ( 4.433 2.559 -2.838) 5.853 9.228 ( 5.438 3.140 -6.957) 9.372 10.054 ( -2.394 -1.382 0.838) 2.889 10.061 ( -2.045 -1.181 0.978) 2.556 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 5.613 3.241 12.078) 13.707 1.259 ( 3.049 1.760 15.480) 15.875 1.798 ( -2.863 -1.653 2.485) 4.136 1.941 ( -3.784 -2.185 -7.800) 8.940 2.052 ( 3.568 2.060 -0.291) 4.130 2.353 ( -0.193 -0.111 1.870) 1.883 2.431 ( -6.431 -3.713 3.282) 8.119 2.995 ( 11.103 6.410 6.321) 14.294 3.519 ( -6.471 -3.736 -12.160) 14.273 3.551 ( 7.643 4.413 11.570) 14.552 4.053 ( -5.425 -3.132 -8.069) 10.215 4.160 ( -2.344 -1.353 -7.498) 7.972 4.608 ( 0.405 0.234 1.271) 1.354 4.612 ( -0.197 -0.114 4.537) 4.543 4.808 ( -2.726 -1.574 0.611) 3.206 4.864 ( 0.722 0.417 2.813) 2.933 5.215 ( 3.458 1.997 1.164) 4.159 5.293 ( 0.917 0.529 -3.763) 3.909 7.101 ( 2.331 1.346 3.107) 4.110 7.216 ( -0.923 -0.533 -2.306) 2.541 7.293 ( 4.343 2.507 -1.493) 5.232 7.370 ( 2.146 1.239 -0.722) 2.581 8.135 ( -8.483 -4.898 4.084) 10.613 8.352 ( -5.860 -3.383 2.807) 7.325 8.389 ( -1.892 -1.092 3.865) 4.440 8.639 ( -7.419 -4.284 -4.183) 9.534 9.038 ( 8.241 4.758 -1.297) 9.603 9.295 ( 4.145 2.393 -7.442) 8.849 9.979 ( -4.425 -2.555 0.285) 5.117 10.012 ( -2.770 -1.599 1.037) 3.362 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 4.773 2.756 6.982) 8.895 1.406 ( 3.149 1.818 9.969) 10.611 1.774 ( -3.620 -2.090 3.196) 5.262 1.865 ( 2.362 1.363 -2.372) 3.614 1.955 ( -12.617 -7.284 3.905) 15.083 2.111 ( -8.057 -4.652 -3.060) 9.793 2.633 ( 14.303 8.258 -10.981) 19.833 3.172 ( -0.003 -0.002 -15.003) 15.003 3.505 ( 11.243 6.491 11.502) 17.344 3.659 ( -2.583 -1.491 -3.942) 4.943 3.876 ( -8.562 -4.943 -3.160) 10.379 4.083 ( 0.875 0.505 2.338) 2.547 4.611 ( -2.726 -1.574 5.600) 6.424 4.614 ( -0.886 -0.512 1.613) 1.910 4.754 ( -2.919 -1.685 2.580) 4.245 4.916 ( 1.589 0.917 4.813) 5.151 5.271 ( -0.540 -0.312 -4.245) 4.290 5.307 ( 3.529 2.037 2.439) 4.749 7.151 ( -2.444 -1.411 -1.972) 3.442 7.191 ( 3.863 2.230 2.924) 5.333 7.378 ( 3.416 1.972 -4.178) 5.745 7.425 ( 2.905 1.677 0.699) 3.426 7.983 ( -6.704 -3.871 3.965) 8.698 8.234 ( -6.753 -3.899 2.382) 8.154 8.396 ( 1.090 0.629 1.228) 1.758 8.432 ( -7.368 -4.254 -6.473) 10.690 9.228 ( 9.086 5.246 -0.126) 10.492 9.312 ( 1.602 0.925 -7.724) 7.943 9.876 ( -4.647 -2.683 -0.464) 5.386 9.961 ( -2.261 -1.305 1.186) 2.867 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.908 0.524 4.016) 4.151 1.519 ( 2.140 1.236 3.002) 3.888 1.645 ( -15.206 -8.779 5.212) 18.316 1.679 ( -2.967 -1.713 1.131) 3.608 2.000 ( 7.161 4.134 5.228) 9.782 2.002 ( -0.454 -0.262 -3.486) 3.525 2.863 ( 13.303 7.680 -17.832) 23.535 3.021 ( -0.451 -0.260 -18.254) 18.261 3.457 ( -11.549 -6.668 -8.642) 15.891 3.587 ( -12.539 -7.239 -5.026) 15.326 3.898 ( 14.084 8.131 12.847) 20.725 4.226 ( 5.435 3.138 9.870) 11.696 4.571 ( -3.866 -2.232 6.595) 7.964 4.586 ( -2.652 -1.531 2.218) 3.781 4.711 ( -2.771 -1.600 4.027) 5.144 4.978 ( 0.592 0.342 6.056) 6.094 5.224 ( -0.949 -0.548 -4.781) 4.905 5.387 ( 2.277 1.315 1.970) 3.285 7.106 ( -0.346 -0.200 -1.723) 1.768 7.284 ( 2.493 1.439 2.797) 4.014 7.365 ( -1.664 -0.961 -6.161) 6.454 7.516 ( 5.228 3.018 0.209) 6.040 7.919 ( -1.127 -0.651 4.172) 4.370 8.048 ( -10.084 -5.822 -0.760) 11.669 8.295 ( -2.065 -1.192 -3.873) 4.548 8.446 ( 3.042 1.757 -0.632) 3.569 9.273 ( -0.788 -0.455 -7.444) 7.500 9.429 ( 8.991 5.191 0.475) 10.392 9.778 ( -3.721 -2.148 -0.951) 4.400 9.932 ( -1.019 -0.588 1.245) 1.713 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -12.647 -7.302 1.461) 14.676 1.410 ( -9.202 -5.313 -1.310) 10.706 1.558 ( 0.855 0.494 3.823) 3.948 1.772 ( 6.481 3.742 3.532) 8.275 2.055 ( 5.813 3.356 -0.424) 6.725 2.214 ( 8.389 4.843 6.815) 11.844 2.812 ( -1.435 -0.829 -19.868) 19.937 3.024 ( -22.610 -13.054 -2.744) 26.251 3.143 ( 15.265 8.813 -16.296) 24.005 3.358 ( -6.175 -3.565 -5.631) 9.085 4.232 ( 10.229 5.906 6.932) 13.695 4.375 ( 2.389 1.379 8.102) 8.559 4.526 ( -4.472 -2.582 3.981) 6.520 4.534 ( -3.062 -1.768 6.736) 7.607 4.692 ( -0.745 -0.430 3.321) 3.430 5.003 ( -1.753 -1.012 5.824) 6.165 5.184 ( 0.071 0.041 -4.000) 4.001 5.427 ( 0.646 0.373 0.766) 1.070 7.115 ( 1.460 0.843 -0.896) 1.910 7.262 ( -3.422 -1.976 -4.933) 6.321 7.331 ( 0.481 0.278 2.513) 2.573 7.628 ( 3.996 2.307 -4.834) 6.683 7.859 ( -4.880 -2.817 2.437) 6.139 7.969 ( 3.374 1.948 2.182) 4.465 8.254 ( -0.824 -0.476 -1.791) 2.028 8.516 ( 3.908 2.256 -1.740) 4.836 9.192 ( -2.484 -1.434 -6.465) 7.072 9.625 ( 8.326 4.807 0.090) 9.615 9.697 ( -3.172 -1.832 -0.937) 3.781 9.934 ( 0.414 0.239 1.557) 1.629 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 3.800 17.502) 17.909 1.195 ( -0.000 4.849 20.131) 20.707 1.846 ( -0.000 4.099 10.566) 11.333 1.866 ( 0.000 -2.015 0.053) 2.016 2.060 ( 0.000 -4.436 -4.579) 6.375 2.282 ( 0.000 2.956 -10.524) 10.931 2.705 ( -0.000 3.694 9.513) 10.205 2.863 ( 0.000 -14.382 9.441) 17.204 3.315 ( -0.000 6.484 12.787) 14.337 3.622 ( 0.000 -17.910 -11.088) 21.065 4.158 ( -0.000 12.883 -4.242) 13.563 4.223 ( 0.000 0.617 -16.556) 16.567 4.601 ( -0.000 1.099 4.311) 4.449 4.602 ( -0.000 0.779 2.401) 2.524 4.771 ( 0.000 -7.337 0.609) 7.362 4.931 ( -0.000 3.150 -1.543) 3.507 5.137 ( 0.000 0.522 -0.974) 1.105 5.270 ( -0.000 7.011 -4.001) 8.072 7.079 ( -0.000 0.902 2.946) 3.081 7.134 ( -0.000 6.635 1.139) 6.732 7.291 ( 0.000 -1.156 -2.148) 2.439 7.319 ( 0.000 0.818 -2.631) 2.755 8.345 ( -0.000 -5.864 7.880) 9.822 8.409 ( 0.000 -7.664 3.398) 8.384 8.480 ( 0.000 -5.439 5.894) 8.021 8.749 ( 0.000 -7.231 -4.161) 8.343 8.890 ( -0.000 3.333 -1.997) 3.885 9.192 ( -0.000 7.454 -7.342) 10.462 10.061 ( 0.000 -3.169 0.756) 3.258 10.072 ( 0.000 -0.880 0.474) 1.000 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 1.337 4.188 13.403) 14.105 1.352 ( -0.146 2.076 17.634) 17.756 1.832 ( -1.360 -1.586 0.999) 2.316 1.881 ( 1.290 -3.419 -6.145) 7.149 2.053 ( -0.416 5.134 -1.930) 5.501 2.270 ( 5.022 1.131 -7.569) 9.154 2.616 ( -13.919 -11.412 9.693) 20.444 2.937 ( 8.497 3.656 13.115) 16.049 3.352 ( 0.091 -19.216 -11.624) 22.459 3.520 ( 7.730 1.314 10.889) 13.418 4.105 ( -4.081 3.219 -14.121) 15.047 4.210 ( -4.501 10.208 -6.282) 12.804 4.609 ( -0.520 -1.079 3.261) 3.474 4.660 ( 0.114 2.524 4.946) 5.554 4.740 ( 2.377 -4.171 0.781) 4.864 4.945 ( -0.985 4.351 -1.681) 4.767 5.165 ( 3.045 0.484 0.690) 3.159 5.303 ( -0.907 5.022 -3.153) 5.999 7.107 ( 0.586 0.983 3.167) 3.367 7.225 ( 0.667 4.674 -1.004) 4.827 7.261 ( 0.628 0.159 -1.063) 1.245 7.333 ( 2.386 1.040 -2.035) 3.304 8.242 ( -7.423 -6.725 5.069) 11.226 8.356 ( -0.548 -8.287 2.405) 8.647 8.424 ( -2.260 -6.921 4.684) 8.658 8.640 ( -2.601 -7.474 -4.078) 8.903 8.961 ( 5.153 4.577 -0.174) 6.894 9.241 ( 2.100 6.813 -7.367) 10.252 10.019 ( -1.109 -4.127 0.632) 4.320 10.032 ( -3.366 -1.710 0.058) 3.775 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 1.834 4.283 8.218) 9.447 1.451 ( 0.281 -0.410 12.963) 12.972 1.810 ( -1.085 -1.302 -6.100) 6.331 1.850 ( 0.482 1.641 6.520) 6.741 2.024 ( -1.933 -0.521 -5.927) 6.256 2.249 ( -13.736 -10.822 3.769) 17.889 2.427 ( 7.585 3.260 -7.221) 10.968 3.002 ( 0.222 -13.928 -14.431) 20.057 3.359 ( 15.460 -0.236 14.268) 21.039 3.664 ( 1.137 0.600 0.300) 1.320 4.028 ( -2.072 4.748 -2.007) 5.555 4.122 ( -9.145 5.690 -6.270) 12.463 4.604 ( -0.162 -3.304 3.708) 4.969 4.673 ( -1.916 0.682 0.902) 2.225 4.786 ( 1.662 1.084 4.558) 4.971 4.965 ( -0.849 4.546 -0.510) 4.652 5.235 ( 2.791 -0.331 1.517) 3.194 5.304 ( -0.459 2.598 -1.479) 3.025 7.157 ( 0.887 0.162 2.148) 2.330 7.196 ( -0.822 1.054 -0.502) 1.428 7.322 ( 2.300 2.215 -1.884) 3.708 7.389 ( 3.480 1.474 -1.117) 3.941 8.081 ( -7.460 -5.693 4.637) 10.468 8.272 ( -1.736 -6.511 1.473) 6.897 8.371 ( 0.622 -4.429 1.664) 4.772 8.451 ( -7.323 -7.824 -5.979) 12.271 9.126 ( 8.558 4.154 1.318) 9.604 9.281 ( 0.758 5.736 -7.357) 9.360 9.938 ( -5.207 -1.890 -0.273) 5.546 9.968 ( -0.915 -3.993 0.744) 4.164 ======================= Grid point 197 (67/85) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -0.025 -0.801 5.642) 5.699 1.542 ( 2.360 2.527 5.446) 6.451 1.730 ( -4.044 -0.121 -1.806) 4.430 1.872 ( -14.907 -6.830 6.039) 17.474 1.958 ( -1.109 -5.305 -4.683) 7.163 1.996 ( 3.102 5.678 7.801) 10.135 2.591 ( 12.784 4.410 -14.970) 20.173 2.784 ( 4.179 -14.531 -16.189) 22.152 3.565 ( -9.516 2.763 -8.694) 13.182 3.674 ( 5.641 0.202 4.269) 7.077 3.933 ( -7.266 8.297 1.906) 11.192 4.175 ( 7.826 -1.500 8.888) 11.937 4.584 ( -1.173 -4.243 4.766) 6.488 4.645 ( -1.572 -0.304 -0.324) 1.633 4.821 ( -4.014 2.925 5.219) 7.205 5.003 ( 1.032 2.156 1.893) 3.049 5.226 ( -2.295 0.711 -2.321) 3.341 5.353 ( 3.503 -0.668 1.877) 4.030 7.128 ( -2.344 1.260 -0.599) 2.728 7.271 ( 3.564 2.274 2.204) 4.767 7.331 ( -0.107 -0.554 -4.500) 4.536 7.450 ( 4.214 -0.137 -0.507) 4.246 7.971 ( -3.861 -3.232 5.136) 7.192 8.159 ( -9.930 -4.730 -1.211) 11.066 8.249 ( 0.124 -5.936 -4.220) 7.284 8.378 ( 3.648 -2.378 -1.021) 4.473 9.273 ( -0.835 4.793 -6.037) 7.753 9.332 ( 8.318 4.491 0.801) 9.487 9.832 ( -5.087 -1.269 -0.567) 5.274 9.929 ( -0.103 -3.171 0.893) 3.296 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -6.676 -4.864 0.637) 8.285 1.528 ( -9.570 -1.535 -1.986) 9.894 1.609 ( -5.360 -3.678 6.814) 9.417 1.750 ( 2.071 3.414 4.295) 5.865 1.957 ( 5.619 -0.859 -1.720) 5.938 2.207 ( 6.734 8.835 7.826) 13.589 2.569 ( 5.000 -12.355 -16.317) 21.069 2.842 ( 15.330 4.828 -14.931) 21.938 3.304 ( -18.723 0.355 -5.578) 19.540 3.532 ( -13.746 6.883 -6.807) 16.813 4.133 ( 11.278 1.694 8.029) 13.947 4.335 ( 6.585 -3.016 8.213) 10.950 4.542 ( -2.329 -3.924 4.160) 6.175 4.623 ( -0.237 -1.565 1.620) 2.265 4.781 ( -6.744 1.624 5.297) 8.728 5.045 ( 0.234 -0.536 3.905) 3.949 5.179 ( -1.892 1.762 -3.583) 4.418 5.400 ( 2.443 -1.843 0.886) 3.186 7.122 ( -0.653 3.418 -0.548) 3.523 7.252 ( -2.904 -2.668 -3.812) 5.485 7.349 ( 1.436 1.573 1.045) 2.372 7.532 ( 6.173 0.220 -2.543) 6.680 7.908 ( -5.259 -4.460 -0.726) 6.934 7.988 ( -1.688 0.091 2.988) 3.433 8.220 ( 1.152 -2.759 -0.548) 3.040 8.426 ( 5.424 -1.332 -2.396) 6.077 9.233 ( -4.263 5.150 -6.324) 9.203 9.528 ( 8.703 3.744 1.377) 9.574 9.742 ( -4.221 -0.568 -0.824) 4.338 9.919 ( 1.193 -2.042 0.975) 2.558 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -0.000 1.382 12.588) 12.663 1.496 ( -0.000 2.481 16.345) 16.532 1.771 ( 0.000 -1.652 -8.611) 8.768 1.878 ( -0.000 0.937 5.549) 5.628 2.107 ( -0.000 5.281 -3.467) 6.318 2.136 ( 0.000 -3.129 -12.713) 13.092 2.689 ( 0.000 -14.804 9.516) 17.598 2.987 ( -0.000 4.965 18.195) 18.860 3.065 ( 0.000 -22.159 -14.823) 26.660 3.519 ( -0.000 -1.728 13.045) 13.159 4.086 ( 0.000 6.055 -15.549) 16.686 4.320 ( -0.000 10.991 -7.763) 13.456 4.620 ( 0.000 -3.571 3.020) 4.677 4.705 ( -0.000 3.082 5.310) 6.140 4.730 ( -0.000 2.154 2.492) 3.294 4.955 ( 0.000 2.488 -4.136) 4.826 5.153 ( -0.000 1.005 1.241) 1.597 5.350 ( -0.000 5.394 -2.747) 6.053 7.124 ( -0.000 -0.041 2.034) 2.035 7.245 ( 0.000 -1.677 -0.295) 1.703 7.278 ( -0.000 6.330 -0.266) 6.335 7.306 ( -0.000 2.094 -2.041) 2.925 8.267 ( 0.000 -9.053 1.308) 9.147 8.294 ( 0.000 -7.789 5.688) 9.645 8.381 ( 0.000 -10.107 4.090) 10.903 8.557 ( 0.000 -6.907 -4.270) 8.120 8.964 ( -0.000 3.920 1.661) 4.258 9.256 ( -0.000 8.200 -6.955) 10.753 9.980 ( 0.000 -5.800 0.325) 5.809 10.043 ( 0.000 -2.199 -0.400) 2.236 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.418 -0.074 9.340) 9.447 1.567 ( -3.329 1.194 11.244) 11.787 1.747 ( 2.603 0.522 -5.179) 5.820 1.921 ( -1.889 1.860 3.303) 4.236 2.001 ( -1.478 -1.826 -4.247) 4.854 2.192 ( 6.154 2.698 -8.479) 10.819 2.505 ( -11.196 -10.623 9.139) 17.937 2.747 ( -1.685 -20.715 -14.824) 25.528 3.236 ( 11.033 2.218 15.785) 19.386 3.622 ( 5.317 -3.478 9.105) 11.103 4.048 ( -1.166 6.524 -10.744) 12.624 4.309 ( -6.683 8.774 -8.462) 13.902 4.600 ( -0.447 -3.011 3.170) 4.395 4.726 ( -3.171 1.949 -0.773) 3.801 4.804 ( 2.563 3.331 6.088) 7.398 4.970 ( 1.907 2.618 -4.131) 5.249 5.199 ( 3.008 0.065 2.678) 4.028 5.356 ( -2.712 3.663 -2.121) 5.027 7.143 ( 1.938 -0.643 1.458) 2.510 7.218 ( -1.609 -0.570 0.424) 1.759 7.315 ( 1.874 1.558 -1.573) 2.901 7.357 ( 0.591 4.358 -0.311) 4.409 8.167 ( -5.271 -7.090 4.988) 10.146 8.212 ( -0.610 -8.325 0.425) 8.358 8.314 ( 0.290 -7.003 1.516) 7.171 8.449 ( -3.669 -6.431 -3.884) 8.361 9.057 ( 5.308 3.233 3.303) 7.038 9.296 ( 0.295 7.903 -6.489) 10.230 9.926 ( 0.299 -5.897 0.453) 5.922 9.989 ( -3.205 -2.332 -0.557) 4.003 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 1.361 -2.038 6.434) 6.885 1.574 ( -2.233 1.588 3.390) 4.359 1.772 ( -0.076 1.552 -0.180) 1.564 1.854 ( 0.375 -2.752 -7.404) 7.908 2.035 ( -1.476 -0.140 10.447) 10.551 2.150 ( -10.672 -2.421 2.621) 11.253 2.388 ( 4.133 1.090 -5.886) 7.275 2.482 ( 3.160 -14.236 -12.320) 19.090 3.538 ( 13.140 -0.503 10.432) 16.785 3.676 ( -2.268 3.236 -2.872) 4.885 4.076 ( 5.063 -0.858 2.376) 5.658 4.177 ( -11.727 7.061 -6.696) 15.239 4.588 ( -0.265 -3.283 4.565) 5.629 4.668 ( -3.075 0.404 -3.799) 4.904 4.908 ( 1.307 2.750 5.891) 6.631 4.999 ( 1.141 2.497 -3.930) 4.794 5.263 ( 2.253 -1.321 3.452) 4.329 5.315 ( -2.627 1.145 -2.129) 3.570 7.187 ( -0.990 1.517 1.768) 2.532 7.210 ( 3.576 0.303 -0.713) 3.659 7.347 ( -0.376 1.093 0.607) 1.306 7.377 ( 1.136 -0.009 -2.294) 2.560 8.041 ( -5.116 -6.124 6.504) 10.295 8.150 ( 0.949 -6.384 -3.750) 7.465 8.267 ( -8.090 -3.198 -0.882) 8.743 8.285 ( 2.130 -3.873 -1.787) 4.767 9.228 ( 8.389 2.942 4.211) 9.837 9.328 ( -0.973 7.812 -6.178) 10.007 9.888 ( 0.918 -4.984 0.786) 5.129 9.900 ( -4.638 -1.495 -0.565) 4.906 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -4.485 -1.164 1.377) 4.834 1.574 ( 0.411 -1.912 -0.896) 2.151 1.728 ( -7.584 -1.766 1.318) 7.897 1.839 ( 2.997 -4.810 1.260) 5.805 1.886 ( -9.563 1.717 5.533) 11.181 2.145 ( 8.240 -7.015 -4.592) 11.756 2.393 ( 0.700 4.969 2.889) 5.790 2.564 ( 13.348 5.616 -12.354) 19.035 3.569 ( -12.650 7.124 -6.181) 15.779 3.715 ( -0.025 2.716 -1.062) 2.917 4.057 ( -1.386 1.149 1.482) 2.332 4.203 ( 9.332 -6.730 7.629) 13.805 4.573 ( -2.535 -2.142 1.535) 3.657 4.602 ( -0.046 -2.973 0.068) 2.974 4.931 ( -5.179 2.140 2.993) 6.353 5.022 ( 2.724 -1.224 -0.154) 2.991 5.238 ( -4.155 2.228 -1.279) 4.885 5.327 ( 3.826 -3.095 0.756) 4.979 7.190 ( -2.354 4.755 0.843) 5.372 7.265 ( -0.295 -0.003 -3.694) 3.706 7.328 ( 0.462 0.626 1.832) 1.990 7.410 ( 5.396 -2.400 -1.101) 6.008 7.961 ( -5.703 -3.373 0.146) 6.628 8.010 ( -1.963 -5.004 -0.738) 5.425 8.207 ( -1.026 0.613 3.473) 3.673 8.300 ( 4.851 -2.425 -3.386) 6.393 9.328 ( -3.527 7.946 -5.368) 10.217 9.428 ( 8.802 2.585 3.545) 9.835 9.808 ( -4.695 -0.400 -0.871) 4.792 9.872 ( 1.650 -3.696 0.833) 4.132 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.000 -1.763 6.910) 7.132 1.661 ( -0.000 -2.394 7.032) 7.429 1.701 ( 0.000 2.678 -4.721) 5.427 1.905 ( 0.000 -2.844 -6.365) 6.971 2.053 ( -0.000 1.355 11.253) 11.334 2.127 ( 0.000 5.573 -8.703) 10.335 2.429 ( 0.000 -17.223 -8.646) 19.272 2.637 ( 0.000 -8.113 7.604) 11.119 3.243 ( -0.000 0.240 13.364) 13.366 3.573 ( -0.000 -8.593 11.478) 14.338 4.064 ( 0.000 9.964 -13.475) 16.758 4.381 ( 0.000 6.490 -8.861) 10.983 4.602 ( -0.000 -1.192 2.198) 2.500 4.795 ( 0.000 0.421 -0.577) 0.714 4.810 ( -0.000 2.079 0.695) 2.192 4.957 ( -0.000 3.402 -0.907) 3.521 5.181 ( -0.000 -0.501 1.148) 1.252 5.403 ( -0.000 3.068 -1.943) 3.632 7.115 ( 0.000 -1.945 0.219) 1.957 7.233 ( -0.000 -1.504 3.226) 3.559 7.300 ( -0.000 2.740 -2.784) 3.906 7.411 ( -0.000 4.498 1.245) 4.667 8.127 ( 0.000 -5.547 -1.757) 5.818 8.168 ( 0.000 -11.940 4.962) 12.930 8.276 ( 0.000 -3.643 1.507) 3.942 8.409 ( 0.000 -3.396 -1.659) 3.780 9.060 ( -0.000 1.884 4.625) 4.993 9.337 ( -0.000 8.496 -5.305) 10.016 9.864 ( 0.000 -6.277 0.362) 6.288 9.988 ( 0.000 -2.491 -0.609) 2.564 ======================= Grid point 215 (74/85) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 1.108 -2.433 4.024) 4.831 1.621 ( -1.718 -2.991 -1.070) 3.611 1.727 ( 2.512 0.499 -2.439) 3.537 1.860 ( -2.055 0.509 1.353) 2.512 2.018 ( 0.105 -14.585 -3.513) 15.003 2.159 ( 2.912 5.653 -9.292) 11.259 2.357 ( 0.039 4.182 6.598) 7.812 2.525 ( -11.844 -2.578 11.340) 16.599 3.388 ( 9.379 -3.574 9.778) 14.012 3.618 ( 7.494 -8.047 7.813) 13.489 4.065 ( -1.812 8.225 -9.674) 12.826 4.338 ( -5.600 5.674 -8.383) 11.569 4.596 ( -0.990 -1.410 2.444) 2.990 4.703 ( -4.465 -1.069 -5.159) 6.906 4.881 ( 4.774 -0.779 -0.417) 4.855 5.005 ( 0.386 4.322 0.289) 4.349 5.199 ( 2.794 -2.513 1.042) 3.899 5.387 ( -3.300 1.956 -1.546) 4.136 7.124 ( 3.188 -1.353 -0.126) 3.466 7.242 ( -0.212 -0.484 4.107) 4.141 7.318 ( 0.730 2.015 -2.072) 2.981 7.436 ( -2.417 3.249 1.001) 4.171 8.048 ( -1.376 -8.628 0.164) 8.738 8.086 ( -0.517 -6.299 1.536) 6.504 8.235 ( -1.472 -1.542 -0.776) 2.269 8.356 ( -4.329 -0.204 0.691) 4.388 9.156 ( 5.908 1.208 5.629) 8.249 9.388 ( -0.473 8.815 -4.362) 9.846 9.821 ( 1.276 -5.459 0.710) 5.651 9.942 ( -2.567 -1.612 -0.539) 3.078 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.000 -3.596 3.734) 5.184 1.566 ( 0.000 -6.286 -2.481) 6.758 1.715 ( -0.000 3.225 -3.072) 4.454 1.778 ( 0.000 -15.733 -7.537) 17.445 1.939 ( -0.000 1.755 2.228) 2.836 2.139 ( -0.000 7.840 -8.986) 11.925 2.525 ( -0.000 9.336 16.868) 19.279 2.720 ( -0.000 2.438 14.483) 14.687 3.305 ( 0.000 -8.218 7.466) 11.103 3.469 ( 0.000 -13.494 7.560) 15.467 4.121 ( -0.000 11.354 -10.797) 15.668 4.379 ( 0.000 4.355 -6.990) 8.236 4.611 ( 0.000 -0.211 -0.295) 0.363 4.698 ( 0.000 -3.857 -6.701) 7.732 4.788 ( 0.000 -2.413 -3.689) 4.408 5.047 ( -0.000 3.667 -0.347) 3.683 5.155 ( 0.000 -2.615 1.498) 3.014 5.422 ( -0.000 1.429 -1.605) 2.149 7.087 ( 0.000 -0.470 0.353) 0.588 7.257 ( -0.000 -2.070 5.414) 5.796 7.329 ( -0.000 2.712 -2.026) 3.385 7.500 ( -0.000 3.756 1.955) 4.234 8.004 ( 0.000 -2.373 -4.605) 5.181 8.006 ( 0.000 -9.779 2.808) 10.174 8.252 ( 0.000 -1.083 1.228) 1.637 8.414 ( -0.000 2.603 2.320) 3.487 9.143 ( -0.000 -0.410 6.289) 6.302 9.457 ( -0.000 9.295 -2.602) 9.652 9.764 ( 0.000 -4.786 0.790) 4.851 9.948 ( 0.000 -0.900 -0.557) 1.058 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.000 -0.000 19.942) 19.942 1.247 ( -0.000 -0.000 19.942) 19.942 1.883 ( 0.000 0.000 -0.378) 0.378 1.893 ( -0.000 -0.000 11.131) 11.131 2.119 ( 0.000 0.000 -11.246) 11.246 2.119 ( 0.000 0.000 -11.246) 11.246 2.743 ( -0.000 -0.000 16.394) 16.394 3.200 ( -0.000 -0.000 12.593) 12.593 3.200 ( -0.000 -0.000 12.593) 12.593 3.866 ( 0.000 0.000 -8.661) 8.661 3.866 ( 0.000 0.000 -8.661) 8.661 4.104 ( 0.000 0.000 -20.361) 20.361 4.615 ( -0.000 -0.000 4.335) 4.335 4.615 ( -0.000 -0.000 4.335) 4.335 4.872 ( 0.000 0.000 -2.257) 2.257 4.872 ( 0.000 0.000 -2.257) 2.257 5.120 ( 0.000 0.000 -1.446) 1.446 5.155 ( 0.000 0.000 -3.471) 3.471 7.087 ( -0.000 -0.000 3.365) 3.365 7.087 ( -0.000 -0.000 3.365) 3.365 7.288 ( 0.000 0.000 -2.972) 2.972 7.288 ( 0.000 0.000 -2.972) 2.972 8.482 ( -0.000 -0.000 10.675) 10.675 8.535 ( -0.000 -0.000 5.180) 5.180 8.535 ( -0.000 -0.000 5.180) 5.180 8.821 ( 0.000 0.000 -4.164) 4.164 8.821 ( 0.000 0.000 -4.164) 4.164 9.049 ( 0.000 0.000 -8.625) 8.625 10.087 ( -0.000 -0.000 0.730) 0.730 10.096 ( -0.000 -0.000 0.649) 0.649 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.162 -0.094 16.036) 16.037 1.435 ( 2.368 1.367 19.059) 19.254 1.868 ( -1.500 -0.866 0.997) 1.999 1.927 ( -4.630 -2.673 -10.169) 11.489 1.948 ( 2.075 1.198 -0.749) 2.510 2.175 ( 5.449 3.146 -9.923) 11.749 2.860 ( -7.346 -4.241 17.773) 19.694 3.012 ( -4.625 -2.670 13.865) 14.858 3.514 ( 8.849 5.109 11.851) 15.648 3.561 ( -10.014 -5.782 -11.074) 16.010 3.955 ( 0.865 0.499 -15.548) 15.580 4.022 ( 4.488 2.591 -11.868) 12.950 4.633 ( -0.484 -0.279 3.778) 3.819 4.664 ( 0.990 0.572 5.710) 5.824 4.836 ( -0.836 -0.482 -2.285) 2.481 4.851 ( 0.098 0.056 -2.043) 2.046 5.145 ( 3.102 1.791 -0.140) 3.584 5.197 ( 3.568 2.060 -3.509) 5.412 7.113 ( 0.623 0.360 3.767) 3.835 7.154 ( 3.386 1.955 2.018) 4.400 7.257 ( -0.638 -0.368 -2.725) 2.822 7.296 ( 2.093 1.208 -2.871) 3.753 8.394 ( -9.209 -5.317 5.948) 12.184 8.516 ( -5.295 -3.057 3.459) 7.024 8.529 ( -4.510 -2.604 5.429) 7.523 8.732 ( -5.143 -2.969 -4.198) 7.273 8.866 ( 6.523 3.766 -0.491) 7.548 9.088 ( 5.836 3.370 -8.036) 10.488 10.065 ( -2.579 -1.489 0.426) 3.008 10.075 ( -1.992 -1.150 0.470) 2.348 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 1.130 0.652 10.114) 10.198 1.555 ( -1.033 -0.596 15.974) 16.019 1.787 ( -1.755 -1.013 -8.495) 8.734 1.876 ( -0.075 -0.043 5.461) 5.462 1.971 ( 1.818 1.050 -7.079) 7.384 2.245 ( 6.566 3.791 -10.938) 13.309 2.571 ( -19.259 -11.119 10.668) 24.665 3.088 ( -4.434 -2.560 -5.227) 7.316 3.448 ( 6.354 3.669 10.776) 13.036 3.628 ( -1.060 -0.612 -8.006) 8.099 3.927 ( 0.223 0.129 -3.553) 3.563 4.034 ( 3.859 2.228 -2.913) 5.324 4.637 ( -0.661 -0.382 1.492) 1.675 4.711 ( -0.195 -0.113 5.764) 5.768 4.809 ( -0.616 -0.355 -0.754) 1.037 4.881 ( 3.209 1.853 -0.766) 3.784 5.228 ( 0.977 0.564 -3.032) 3.236 5.246 ( 4.834 2.791 2.246) 6.017 7.165 ( 2.025 1.169 3.755) 4.424 7.183 ( -1.659 -0.958 -1.412) 2.380 7.270 ( 3.048 1.760 -1.240) 3.732 7.348 ( 3.694 2.133 -1.618) 4.562 8.212 ( -9.246 -5.338 4.109) 11.440 8.393 ( -6.214 -3.588 1.261) 7.285 8.447 ( -4.034 -2.329 2.351) 5.218 8.548 ( -9.006 -5.200 -5.461) 11.746 9.048 ( 8.507 4.912 2.652) 10.175 9.154 ( 4.112 2.374 -7.539) 8.909 9.982 ( -4.790 -2.765 0.042) 5.531 10.025 ( -2.531 -1.461 0.543) 2.972 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 1.986 1.147 5.051) 5.547 1.600 ( -2.095 -1.210 10.057) 10.344 1.712 ( -1.264 -0.730 -5.352) 5.548 1.937 ( -0.963 -0.556 -5.766) 5.872 1.963 ( 3.887 2.244 8.641) 9.738 2.139 ( -17.164 -9.909 4.662) 20.360 2.405 ( 7.634 4.408 -10.557) 13.753 2.872 ( -5.500 -3.176 -15.629) 16.871 3.485 ( -4.350 -2.511 -12.404) 13.382 3.766 ( -9.149 -5.282 -8.825) 13.766 3.785 ( 12.327 7.117 16.272) 21.619 4.209 ( 6.575 3.796 9.264) 11.977 4.624 ( -0.740 -0.427 -0.295) 0.904 4.721 ( -2.077 -1.199 5.884) 6.354 4.800 ( -0.676 -0.390 1.699) 1.870 4.964 ( 3.987 2.302 0.229) 4.609 5.207 ( -1.210 -0.698 -2.272) 2.667 5.357 ( 3.388 1.956 2.825) 4.825 7.125 ( -2.342 -1.352 -0.923) 2.858 7.246 ( 3.265 1.885 3.010) 4.824 7.302 ( 0.812 0.469 -4.075) 4.181 7.427 ( 3.779 2.182 -0.434) 4.385 8.064 ( -6.119 -3.533 4.452) 8.351 8.252 ( -9.785 -5.649 -1.604) 11.412 8.314 ( -4.935 -2.849 -4.832) 7.471 8.402 ( -0.584 -0.337 -0.252) 0.720 9.172 ( 1.646 0.950 -7.145) 7.394 9.256 ( 8.513 4.915 3.187) 10.333 9.869 ( -5.048 -2.915 -0.253) 5.835 9.977 ( -2.082 -1.202 0.645) 2.489 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.000 0.032 15.395) 15.395 1.550 ( -0.000 3.159 17.967) 18.243 1.805 ( 0.000 -7.225 -8.937) 11.492 1.889 ( -0.000 0.496 2.709) 2.754 2.009 ( -0.000 3.184 -3.999) 5.111 2.057 ( 0.000 2.688 -13.845) 14.104 3.043 ( -0.000 2.597 24.109) 24.249 3.057 ( 0.000 -16.473 11.299) 19.975 3.400 ( 0.000 -20.891 -12.857) 24.530 3.561 ( -0.000 6.336 13.541) 14.950 3.871 ( 0.000 4.127 -21.264) 21.660 4.021 ( -0.000 14.268 -9.770) 17.292 4.679 ( -0.000 0.453 5.134) 5.154 4.694 ( -0.000 1.420 5.397) 5.581 4.759 ( 0.000 -4.843 -1.773) 5.157 4.876 ( 0.000 2.750 -4.372) 5.165 5.128 ( -0.000 1.871 0.151) 1.877 5.202 ( -0.000 7.042 -3.222) 7.744 7.137 ( -0.000 0.341 3.288) 3.306 7.175 ( -0.000 4.467 2.980) 5.370 7.248 ( 0.000 0.180 -2.472) 2.479 7.261 ( 0.000 0.945 -3.589) 3.711 8.472 ( 0.000 -10.219 2.877) 10.616 8.478 ( 0.000 -8.066 6.166) 10.152 8.587 ( 0.000 -6.446 5.032) 8.177 8.665 ( 0.000 -6.853 -4.610) 8.259 8.873 ( -0.000 6.630 0.921) 6.694 9.047 ( -0.000 8.454 -8.035) 11.663 10.070 ( 0.000 -3.282 0.219) 3.289 10.078 ( 0.000 -1.533 0.188) 1.545 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -1.800 1.016 11.120) 11.311 1.648 ( -1.255 -2.712 8.709) 9.207 1.730 ( 1.905 -1.015 -2.095) 3.008 1.904 ( -1.735 0.484 -3.073) 3.562 1.954 ( -0.729 3.662 -0.671) 3.793 2.094 ( 6.305 1.958 -10.232) 12.177 2.820 ( -15.158 -14.163 12.081) 24.007 3.043 ( -5.254 -16.847 -10.271) 20.418 3.339 ( 11.703 -2.671 17.170) 20.950 3.632 ( -4.013 3.734 -6.869) 8.788 3.906 ( 9.375 4.307 0.147) 10.318 4.052 ( -4.581 11.445 -10.040) 15.899 4.672 ( -1.635 -1.075 3.217) 3.765 4.715 ( -0.661 -2.544 -0.930) 2.789 4.783 ( 2.849 2.311 5.382) 6.513 4.882 ( 0.867 3.564 -4.790) 6.034 5.194 ( 4.240 2.045 2.318) 5.247 5.245 ( -0.423 5.645 -3.067) 6.438 7.165 ( 1.169 -0.156 2.922) 3.151 7.207 ( -1.831 0.864 -1.509) 2.525 7.257 ( 1.143 3.896 0.928) 4.165 7.291 ( 3.485 1.780 -2.375) 4.578 8.330 ( -7.945 -7.072 4.185) 11.430 8.377 ( -1.737 -9.790 -0.530) 9.957 8.498 ( -3.834 -7.675 3.431) 9.240 8.563 ( -3.405 -7.626 -3.912) 9.223 8.996 ( 5.532 5.553 4.160) 8.874 9.104 ( 2.063 7.457 -7.090) 10.494 10.027 ( -0.924 -4.058 0.271) 4.171 10.031 ( -3.195 -2.366 -0.175) 3.979 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -1.662 1.898 4.594) 5.241 1.625 ( 1.248 -3.369 0.487) 3.626 1.747 ( -3.537 1.696 3.611) 5.331 1.856 ( 2.785 -2.525 -6.298) 7.335 2.025 ( 0.097 5.027 8.523) 9.896 2.151 ( 5.139 1.487 -11.120) 12.340 2.487 ( -17.187 -10.405 10.901) 22.858 2.733 ( -1.885 -17.110 -13.418) 21.825 3.516 ( -6.289 6.127 -13.523) 16.123 3.627 ( 11.111 -2.183 11.086) 15.847 3.973 ( -8.405 9.909 -4.833) 13.863 4.141 ( 10.495 -0.134 8.667) 13.612 4.642 ( -2.413 -0.073 -0.792) 2.541 4.693 ( 1.936 -4.479 2.229) 5.365 4.868 ( -0.636 4.294 2.749) 5.138 4.922 ( 3.498 2.965 -2.410) 5.180 5.240 ( -2.611 3.156 -1.474) 4.353 5.312 ( 5.073 0.279 2.281) 5.569 7.162 ( -2.908 0.735 -0.693) 3.079 7.216 ( 3.235 -0.374 1.221) 3.477 7.300 ( -0.792 3.095 -0.274) 3.206 7.365 ( 4.693 1.059 -1.137) 4.944 8.165 ( -7.465 -4.161 3.794) 9.351 8.269 ( -0.293 -7.889 -2.886) 8.406 8.348 ( -9.686 -6.545 -3.660) 12.249 8.398 ( -1.705 -6.131 1.622) 6.567 9.149 ( 0.458 6.111 -6.154) 8.685 9.188 ( 7.806 4.396 4.720) 10.126 9.932 ( -5.252 -2.255 -0.279) 5.722 9.979 ( -0.611 -3.925 0.544) 4.010 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.000 -3.090 0.950) 3.233 1.641 ( -0.000 1.180 0.819) 1.436 1.744 ( -0.000 -1.758 6.351) 6.590 1.890 ( 0.000 -0.100 -8.244) 8.244 1.998 ( 0.000 2.929 -7.115) 7.694 2.037 ( -0.000 5.543 9.644) 11.124 2.792 ( 0.000 -24.407 -12.065) 27.226 2.899 ( 0.000 -13.281 10.419) 16.880 3.344 ( -0.000 -0.312 19.106) 19.109 3.758 ( -0.000 -2.448 12.319) 12.560 3.764 ( 0.000 10.275 -18.855) 21.473 4.149 ( -0.000 11.415 -9.948) 15.142 4.652 ( 0.000 -3.022 0.251) 3.032 4.777 ( -0.000 1.979 2.450) 3.149 4.779 ( -0.000 1.101 0.972) 1.469 4.876 ( -0.000 3.756 -2.704) 4.628 5.183 ( -0.000 1.492 1.982) 2.481 5.296 ( -0.000 6.279 -2.984) 6.952 7.157 ( 0.000 -1.668 1.537) 2.268 7.234 ( 0.000 1.907 -3.550) 4.029 7.249 ( -0.000 1.196 0.775) 1.425 7.315 ( -0.000 5.749 1.747) 6.008 8.269 ( 0.000 -10.292 -1.505) 10.402 8.382 ( 0.000 -7.064 3.013) 7.680 8.453 ( 0.000 -12.164 4.286) 12.897 8.489 ( 0.000 -6.223 -2.826) 6.834 9.030 ( -0.000 4.685 5.462) 7.196 9.132 ( -0.000 9.269 -6.055) 11.071 9.982 ( 0.000 -5.724 -0.006) 5.724 10.035 ( 0.000 -2.616 -0.494) 2.662 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 -0.000 17.317) 17.317 1.591 ( -0.000 -0.000 17.317) 17.317 1.883 ( 0.000 0.000 -14.324) 14.324 1.883 ( 0.000 0.000 -14.324) 14.324 1.896 ( -0.000 -0.000 1.804) 1.804 1.940 ( 0.000 0.000 -2.144) 2.144 3.182 ( -0.000 -0.000 27.475) 27.475 3.439 ( -0.000 -0.000 13.097) 13.097 3.439 ( -0.000 -0.000 13.097) 13.097 3.673 ( 0.000 0.000 -11.897) 11.897 3.673 ( 0.000 0.000 -11.897) 11.897 3.679 ( 0.000 0.000 -25.464) 25.464 4.712 ( -0.000 -0.000 5.597) 5.597 4.712 ( -0.000 -0.000 5.597) 5.597 4.808 ( 0.000 0.000 -4.570) 4.570 4.808 ( 0.000 0.000 -4.570) 4.570 5.101 ( 0.000 0.000 -0.471) 0.471 5.109 ( 0.000 0.000 -1.436) 1.436 7.155 ( -0.000 -0.000 3.871) 3.871 7.155 ( -0.000 -0.000 3.871) 3.871 7.226 ( 0.000 0.000 -3.707) 3.707 7.226 ( 0.000 0.000 -3.707) 3.707 8.636 ( -0.000 -0.000 5.549) 5.549 8.636 ( -0.000 -0.000 5.549) 5.549 8.682 ( -0.000 -0.000 10.834) 10.834 8.735 ( 0.000 0.000 -5.115) 5.115 8.735 ( 0.000 0.000 -5.115) 5.115 8.876 ( 0.000 0.000 -10.056) 10.056 10.098 ( -0.000 -0.000 0.460) 0.460 10.102 ( -0.000 -0.000 0.051) 0.051 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -3.952 -2.282 12.817) 13.605 1.708 ( -2.721 -1.571 -12.766) 13.147 1.765 ( 1.032 0.596 15.286) 15.333 1.837 ( 1.280 0.739 -9.765) 9.877 1.924 ( 1.069 0.617 4.206) 4.383 1.986 ( 4.796 2.769 -8.314) 9.990 3.151 ( -17.900 -10.335 13.625) 24.756 3.239 ( -12.895 -7.445 -2.699) 15.132 3.485 ( -1.141 -0.658 -20.633) 20.675 3.487 ( 4.025 2.324 14.514) 15.240 3.793 ( 6.287 3.630 -7.047) 10.117 3.841 ( 12.224 7.057 3.423) 14.524 4.705 ( -2.603 -1.503 3.484) 4.601 4.769 ( 0.384 0.222 3.224) 3.254 4.774 ( 0.415 0.239 -4.325) 4.352 4.796 ( 2.195 1.268 -1.671) 3.036 5.146 ( 2.903 1.676 -1.883) 3.845 5.157 ( 4.839 2.794 1.550) 5.799 7.187 ( 0.616 0.356 3.953) 4.017 7.189 ( -0.225 -0.130 -0.332) 0.421 7.210 ( 1.671 0.965 -0.328) 1.957 7.238 ( 3.017 1.742 -3.274) 4.781 8.482 ( -10.848 -6.263 2.691) 12.812 8.550 ( -7.625 -4.402 -0.757) 8.837 8.597 ( -5.440 -3.141 2.549) 6.779 8.656 ( -5.064 -2.923 -3.519) 6.824 8.913 ( 8.389 4.844 5.681) 11.230 8.946 ( 6.788 3.919 -6.683) 10.300 10.070 ( -2.816 -1.626 0.187) 3.257 10.079 ( -1.809 -1.045 0.054) 2.090 =================== 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 3/21870 10.0 2138.181 2138.181 3101.245 0.000 -0.000 -0.000 3/21870 20.0 311.601 311.601 457.509 0.000 -0.000 -0.000 3/21870 30.0 122.812 122.812 174.382 0.000 -0.000 -0.000 3/21870 40.0 66.623 66.623 92.424 0.000 -0.000 -0.000 3/21870 50.0 43.235 43.235 59.243 0.000 -0.000 -0.000 3/21870 60.0 31.236 31.236 42.519 0.000 -0.000 -0.000 3/21870 70.0 24.162 24.162 32.768 0.000 -0.000 -0.000 3/21870 80.0 19.582 19.582 26.494 0.000 -0.000 -0.000 3/21870 90.0 16.411 16.411 22.168 0.000 -0.000 -0.000 3/21870 100.0 14.106 14.106 19.029 0.000 -0.000 -0.000 3/21870 110.0 12.362 12.362 16.659 0.000 -0.000 -0.000 3/21870 120.0 11.003 11.003 14.812 0.000 -0.000 -0.000 3/21870 130.0 9.916 9.916 13.336 0.000 -0.000 -0.000 3/21870 140.0 9.027 9.027 12.131 0.000 -0.000 -0.000 3/21870 150.0 8.288 8.288 11.130 0.000 -0.000 -0.000 3/21870 160.0 7.664 7.664 10.284 0.000 -0.000 -0.000 3/21870 170.0 7.130 7.130 9.561 0.000 -0.000 -0.000 3/21870 180.0 6.667 6.667 8.936 0.000 -0.000 -0.000 3/21870 190.0 6.263 6.263 8.389 0.000 -0.000 -0.000 3/21870 200.0 5.906 5.906 7.907 0.000 -0.000 -0.000 3/21870 210.0 5.589 5.589 7.480 0.000 -0.000 -0.000 3/21870 220.0 5.305 5.305 7.097 0.000 -0.000 -0.000 3/21870 230.0 5.049 5.049 6.753 0.000 -0.000 -0.000 3/21870 240.0 4.818 4.818 6.441 0.000 -0.000 -0.000 3/21870 250.0 4.608 4.608 6.158 0.000 -0.000 -0.000 3/21870 260.0 4.415 4.415 5.900 0.000 -0.000 -0.000 3/21870 270.0 4.239 4.239 5.662 0.000 -0.000 -0.000 3/21870 280.0 4.076 4.076 5.444 0.000 -0.000 -0.000 3/21870 290.0 3.926 3.926 5.242 0.000 -0.000 -0.000 3/21870 300.0 3.787 3.787 5.055 0.000 -0.000 -0.000 3/21870 310.0 3.657 3.657 4.881 0.000 -0.000 -0.000 3/21870 320.0 3.536 3.536 4.719 0.000 -0.000 -0.000 3/21870 330.0 3.423 3.423 4.568 0.000 -0.000 -0.000 3/21870 340.0 3.318 3.318 4.426 0.000 -0.000 -0.000 3/21870 350.0 3.218 3.218 4.293 0.000 -0.000 -0.000 3/21870 360.0 3.125 3.125 4.168 0.000 -0.000 -0.000 3/21870 370.0 3.037 3.037 4.050 0.000 -0.000 -0.000 3/21870 380.0 2.954 2.954 3.938 0.000 -0.000 -0.000 3/21870 390.0 2.875 2.875 3.833 0.000 -0.000 -0.000 3/21870 400.0 2.800 2.800 3.733 0.000 -0.000 -0.000 3/21870 410.0 2.730 2.730 3.639 0.000 -0.000 -0.000 3/21870 420.0 2.663 2.663 3.549 0.000 -0.000 -0.000 3/21870 430.0 2.599 2.599 3.464 0.000 -0.000 -0.000 3/21870 440.0 2.538 2.538 3.382 0.000 -0.000 -0.000 3/21870 450.0 2.480 2.480 3.305 0.000 -0.000 -0.000 3/21870 460.0 2.424 2.424 3.231 0.000 -0.000 -0.000 3/21870 470.0 2.372 2.372 3.160 0.000 -0.000 -0.000 3/21870 480.0 2.321 2.321 3.092 0.000 -0.000 -0.000 3/21870 490.0 2.272 2.272 3.027 0.000 -0.000 -0.000 3/21870 500.0 2.226 2.226 2.965 0.000 -0.000 -0.000 3/21870 510.0 2.181 2.181 2.906 0.000 -0.000 -0.000 3/21870 520.0 2.138 2.138 2.849 0.000 -0.000 -0.000 3/21870 530.0 2.097 2.097 2.794 0.000 -0.000 -0.000 3/21870 540.0 2.058 2.058 2.741 0.000 -0.000 -0.000 3/21870 550.0 2.019 2.019 2.690 0.000 -0.000 -0.000 3/21870 560.0 1.983 1.983 2.641 0.000 -0.000 -0.000 3/21870 570.0 1.947 1.947 2.593 0.000 -0.000 -0.000 3/21870 580.0 1.913 1.913 2.548 0.000 -0.000 -0.000 3/21870 590.0 1.880 1.880 2.504 0.000 -0.000 -0.000 3/21870 600.0 1.848 1.848 2.461 0.000 -0.000 -0.000 3/21870 610.0 1.818 1.818 2.420 0.000 -0.000 -0.000 3/21870 620.0 1.788 1.788 2.381 0.000 -0.000 -0.000 3/21870 630.0 1.759 1.759 2.342 0.000 -0.000 -0.000 3/21870 640.0 1.731 1.731 2.305 0.000 -0.000 -0.000 3/21870 650.0 1.704 1.704 2.269 0.000 -0.000 -0.000 3/21870 660.0 1.678 1.678 2.234 0.000 -0.000 -0.000 3/21870 670.0 1.653 1.653 2.200 0.000 -0.000 -0.000 3/21870 680.0 1.628 1.628 2.168 0.000 -0.000 -0.000 3/21870 690.0 1.604 1.604 2.136 0.000 -0.000 -0.000 3/21870 700.0 1.581 1.581 2.105 0.000 -0.000 -0.000 3/21870 710.0 1.559 1.559 2.075 0.000 -0.000 -0.000 3/21870 720.0 1.537 1.537 2.046 0.000 -0.000 -0.000 3/21870 730.0 1.515 1.515 2.017 0.000 -0.000 -0.000 3/21870 740.0 1.495 1.495 1.990 0.000 -0.000 -0.000 3/21870 750.0 1.475 1.475 1.963 0.000 -0.000 -0.000 3/21870 760.0 1.455 1.455 1.937 0.000 -0.000 -0.000 3/21870 770.0 1.436 1.436 1.911 0.000 -0.000 -0.000 3/21870 780.0 1.417 1.417 1.887 0.000 -0.000 -0.000 3/21870 790.0 1.399 1.399 1.862 0.000 -0.000 -0.000 3/21870 800.0 1.382 1.382 1.839 0.000 -0.000 -0.000 3/21870 810.0 1.364 1.364 1.816 0.000 -0.000 -0.000 3/21870 820.0 1.348 1.348 1.794 0.000 -0.000 -0.000 3/21870 830.0 1.331 1.331 1.772 0.000 -0.000 -0.000 3/21870 840.0 1.315 1.315 1.751 0.000 -0.000 -0.000 3/21870 850.0 1.300 1.300 1.730 0.000 -0.000 -0.000 3/21870 860.0 1.284 1.284 1.709 0.000 -0.000 -0.000 3/21870 870.0 1.270 1.270 1.690 0.000 -0.000 -0.000 3/21870 880.0 1.255 1.255 1.670 0.000 -0.000 -0.000 3/21870 890.0 1.241 1.241 1.651 0.000 -0.000 -0.000 3/21870 900.0 1.227 1.227 1.633 0.000 -0.000 -0.000 3/21870 910.0 1.213 1.213 1.615 0.000 -0.000 -0.000 3/21870 920.0 1.200 1.200 1.597 0.000 -0.000 -0.000 3/21870 930.0 1.187 1.187 1.580 0.000 -0.000 -0.000 3/21870 940.0 1.174 1.174 1.563 0.000 -0.000 -0.000 3/21870 950.0 1.162 1.162 1.546 0.000 -0.000 -0.000 3/21870 960.0 1.150 1.150 1.530 0.000 -0.000 -0.000 3/21870 970.0 1.138 1.138 1.514 0.000 -0.000 -0.000 3/21870 980.0 1.126 1.126 1.499 0.000 -0.000 -0.000 3/21870 990.0 1.115 1.115 1.483 0.000 -0.000 -0.000 3/21870 1000.0 1.104 1.104 1.469 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:56:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|