----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:56:04]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.114838790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609211080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452743449999999 Atomic positions (fractional): *1 Se 0.17761762951977 0.25000000000000 0.59715574267457 78.960 2 Se 0.82238237048023 0.75000000000000 0.40284425732543 78.960 3 Se 0.67761762951977 0.25000000000000 0.90284425732543 78.960 4 Se 0.32238237048023 0.75000000000000 0.09715574267457 78.960 *5 Ag 0.67490111018290 0.75000000000000 0.08990728728361 107.868 6 Ag 0.32509888981710 0.25000000000000 0.91009271271639 107.868 7 Ag 0.17490111018290 0.75000000000000 0.41009271271639 107.868 8 Ag 0.82509888981710 0.25000000000000 0.58990728728361 107.868 *9 Tl 0.00913872676342 0.25000000000000 0.17744035522302 204.383 10 Tl 0.99086127323658 0.75000000000000 0.82255964477698 204.383 11 Tl 0.50913872676342 0.25000000000000 0.32255964477698 204.383 12 Tl 0.49086127323658 0.75000000000000 0.67744035522302 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.114838790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609211080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452743449999999 Atomic positions (fractional): *1 Se 0.17761762951977 0.25000000000000 0.59715574267457 78.960 > 1 2 Se 0.82238237048023 0.75000000000000 0.40284425732543 78.960 > 2 3 Se 0.67761762951977 0.25000000000000 0.90284425732543 78.960 > 3 4 Se 0.32238237048023 0.75000000000000 0.09715574267457 78.960 > 4 *5 Ag 0.67490111018290 0.75000000000000 0.08990728728361 107.868 > 5 6 Ag 0.32509888981710 0.25000000000000 0.91009271271639 107.868 > 6 7 Ag 0.17490111018290 0.75000000000000 0.41009271271639 107.868 > 7 8 Ag 0.82509888981710 0.25000000000000 0.58990728728361 107.868 > 8 *9 Tl 0.00913872676342 0.25000000000000 0.17744035522302 204.383 > 9 10 Tl 0.99086127323658 0.75000000000000 0.82255964477698 204.383 > 10 11 Tl 0.50913872676342 0.25000000000000 0.32255964477698 204.383 > 11 12 Tl 0.49086127323658 0.75000000000000 0.67744035522302 204.383 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.229677580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.827633239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.905486899999998 Atomic positions (fractional): *1 Se 0.08880881475989 0.08333333333333 0.29857787133728 78.960 > 1 2 Se 0.58880881475989 0.08333333333333 0.29857787133728 78.960 > 1 3 Se 0.08880881475989 0.41666666666667 0.29857787133728 78.960 > 1 4 Se 0.58880881475989 0.41666666666667 0.29857787133728 78.960 > 1 5 Se 0.08880881475989 0.75000000000000 0.29857787133728 78.960 > 1 6 Se 0.58880881475989 0.75000000000000 0.29857787133728 78.960 > 1 7 Se 0.08880881475989 0.08333333333333 0.79857787133728 78.960 > 1 8 Se 0.58880881475989 0.08333333333333 0.79857787133728 78.960 > 1 9 Se 0.08880881475989 0.41666666666667 0.79857787133728 78.960 > 1 10 Se 0.58880881475989 0.41666666666667 0.79857787133728 78.960 > 1 11 Se 0.08880881475989 0.75000000000000 0.79857787133728 78.960 > 1 12 Se 0.58880881475989 0.75000000000000 0.79857787133728 78.960 > 1 13 Se 0.41119118524011 0.25000000000000 0.20142212866272 78.960 > 2 14 Se 0.91119118524011 0.25000000000000 0.20142212866272 78.960 > 2 15 Se 0.41119118524011 0.58333333333333 0.20142212866272 78.960 > 2 16 Se 0.91119118524011 0.58333333333333 0.20142212866272 78.960 > 2 17 Se 0.41119118524011 0.91666666666667 0.20142212866272 78.960 > 2 18 Se 0.91119118524011 0.91666666666667 0.20142212866272 78.960 > 2 19 Se 0.41119118524011 0.25000000000000 0.70142212866272 78.960 > 2 20 Se 0.91119118524011 0.25000000000000 0.70142212866272 78.960 > 2 21 Se 0.41119118524011 0.58333333333333 0.70142212866272 78.960 > 2 22 Se 0.91119118524011 0.58333333333333 0.70142212866272 78.960 > 2 23 Se 0.41119118524011 0.91666666666667 0.70142212866272 78.960 > 2 24 Se 0.91119118524011 0.91666666666667 0.70142212866272 78.960 > 2 25 Se 0.33880881475989 0.08333333333333 0.45142212866272 78.960 > 3 26 Se 0.83880881475989 0.08333333333333 0.45142212866272 78.960 > 3 27 Se 0.33880881475989 0.41666666666667 0.45142212866272 78.960 > 3 28 Se 0.83880881475989 0.41666666666667 0.45142212866272 78.960 > 3 29 Se 0.33880881475989 0.75000000000000 0.45142212866272 78.960 > 3 30 Se 0.83880881475989 0.75000000000000 0.45142212866272 78.960 > 3 31 Se 0.33880881475989 0.08333333333333 0.95142212866272 78.960 > 3 32 Se 0.83880881475989 0.08333333333333 0.95142212866272 78.960 > 3 33 Se 0.33880881475989 0.41666666666667 0.95142212866272 78.960 > 3 34 Se 0.83880881475989 0.41666666666667 0.95142212866272 78.960 > 3 35 Se 0.33880881475989 0.75000000000000 0.95142212866272 78.960 > 3 36 Se 0.83880881475989 0.75000000000000 0.95142212866272 78.960 > 3 37 Se 0.16119118524011 0.25000000000000 0.04857787133728 78.960 > 4 38 Se 0.66119118524011 0.25000000000000 0.04857787133728 78.960 > 4 39 Se 0.16119118524011 0.58333333333333 0.04857787133728 78.960 > 4 40 Se 0.66119118524011 0.58333333333333 0.04857787133728 78.960 > 4 41 Se 0.16119118524011 0.91666666666667 0.04857787133728 78.960 > 4 42 Se 0.66119118524011 0.91666666666667 0.04857787133728 78.960 > 4 43 Se 0.16119118524011 0.25000000000000 0.54857787133728 78.960 > 4 44 Se 0.66119118524011 0.25000000000000 0.54857787133728 78.960 > 4 45 Se 0.16119118524011 0.58333333333333 0.54857787133728 78.960 > 4 46 Se 0.66119118524011 0.58333333333333 0.54857787133728 78.960 > 4 47 Se 0.16119118524011 0.91666666666667 0.54857787133728 78.960 > 4 48 Se 0.66119118524011 0.91666666666667 0.54857787133728 78.960 > 4 *49 Ag 0.33745055509145 0.25000000000000 0.04495364364181 107.868 > 5 50 Ag 0.83745055509145 0.25000000000000 0.04495364364181 107.868 > 5 51 Ag 0.33745055509145 0.58333333333333 0.04495364364181 107.868 > 5 52 Ag 0.83745055509145 0.58333333333333 0.04495364364181 107.868 > 5 53 Ag 0.33745055509145 0.91666666666667 0.04495364364181 107.868 > 5 54 Ag 0.83745055509145 0.91666666666667 0.04495364364181 107.868 > 5 55 Ag 0.33745055509145 0.25000000000000 0.54495364364181 107.868 > 5 56 Ag 0.83745055509145 0.25000000000000 0.54495364364181 107.868 > 5 57 Ag 0.33745055509145 0.58333333333333 0.54495364364181 107.868 > 5 58 Ag 0.83745055509145 0.58333333333333 0.54495364364181 107.868 > 5 59 Ag 0.33745055509145 0.91666666666667 0.54495364364181 107.868 > 5 60 Ag 0.83745055509145 0.91666666666667 0.54495364364181 107.868 > 5 61 Ag 0.16254944490855 0.08333333333333 0.45504635635819 107.868 > 6 62 Ag 0.66254944490855 0.08333333333333 0.45504635635819 107.868 > 6 63 Ag 0.16254944490855 0.41666666666667 0.45504635635819 107.868 > 6 64 Ag 0.66254944490855 0.41666666666667 0.45504635635819 107.868 > 6 65 Ag 0.16254944490855 0.75000000000000 0.45504635635819 107.868 > 6 66 Ag 0.66254944490855 0.75000000000000 0.45504635635819 107.868 > 6 67 Ag 0.16254944490855 0.08333333333333 0.95504635635819 107.868 > 6 68 Ag 0.66254944490855 0.08333333333333 0.95504635635819 107.868 > 6 69 Ag 0.16254944490855 0.41666666666667 0.95504635635819 107.868 > 6 70 Ag 0.66254944490855 0.41666666666667 0.95504635635819 107.868 > 6 71 Ag 0.16254944490855 0.75000000000000 0.95504635635819 107.868 > 6 72 Ag 0.66254944490855 0.75000000000000 0.95504635635819 107.868 > 6 73 Ag 0.08745055509145 0.25000000000000 0.20504635635819 107.868 > 7 74 Ag 0.58745055509145 0.25000000000000 0.20504635635819 107.868 > 7 75 Ag 0.08745055509145 0.58333333333333 0.20504635635819 107.868 > 7 76 Ag 0.58745055509145 0.58333333333333 0.20504635635819 107.868 > 7 77 Ag 0.08745055509145 0.91666666666667 0.20504635635819 107.868 > 7 78 Ag 0.58745055509145 0.91666666666667 0.20504635635819 107.868 > 7 79 Ag 0.08745055509145 0.25000000000000 0.70504635635819 107.868 > 7 80 Ag 0.58745055509145 0.25000000000000 0.70504635635819 107.868 > 7 81 Ag 0.08745055509145 0.58333333333333 0.70504635635819 107.868 > 7 82 Ag 0.58745055509145 0.58333333333333 0.70504635635819 107.868 > 7 83 Ag 0.08745055509145 0.91666666666667 0.70504635635819 107.868 > 7 84 Ag 0.58745055509145 0.91666666666667 0.70504635635819 107.868 > 7 85 Ag 0.41254944490855 0.08333333333333 0.29495364364181 107.868 > 8 86 Ag 0.91254944490855 0.08333333333333 0.29495364364181 107.868 > 8 87 Ag 0.41254944490855 0.41666666666667 0.29495364364181 107.868 > 8 88 Ag 0.91254944490855 0.41666666666667 0.29495364364181 107.868 > 8 89 Ag 0.41254944490855 0.75000000000000 0.29495364364181 107.868 > 8 90 Ag 0.91254944490855 0.75000000000000 0.29495364364181 107.868 > 8 91 Ag 0.41254944490855 0.08333333333333 0.79495364364181 107.868 > 8 92 Ag 0.91254944490855 0.08333333333333 0.79495364364181 107.868 > 8 93 Ag 0.41254944490855 0.41666666666667 0.79495364364181 107.868 > 8 94 Ag 0.91254944490855 0.41666666666667 0.79495364364181 107.868 > 8 95 Ag 0.41254944490855 0.75000000000000 0.79495364364181 107.868 > 8 96 Ag 0.91254944490855 0.75000000000000 0.79495364364181 107.868 > 8 *97 Tl 0.00456936338171 0.08333333333333 0.08872017761151 204.383 > 9 98 Tl 0.50456936338171 0.08333333333333 0.08872017761151 204.383 > 9 99 Tl 0.00456936338171 0.41666666666667 0.08872017761151 204.383 > 9 100 Tl 0.50456936338171 0.41666666666667 0.08872017761151 204.383 > 9 101 Tl 0.00456936338171 0.75000000000000 0.08872017761151 204.383 > 9 102 Tl 0.50456936338171 0.75000000000000 0.08872017761151 204.383 > 9 103 Tl 0.00456936338171 0.08333333333333 0.58872017761151 204.383 > 9 104 Tl 0.50456936338171 0.08333333333333 0.58872017761151 204.383 > 9 105 Tl 0.00456936338171 0.41666666666667 0.58872017761151 204.383 > 9 106 Tl 0.50456936338171 0.41666666666667 0.58872017761151 204.383 > 9 107 Tl 0.00456936338171 0.75000000000000 0.58872017761151 204.383 > 9 108 Tl 0.50456936338171 0.75000000000000 0.58872017761151 204.383 > 9 109 Tl 0.49543063661829 0.25000000000000 0.41127982238849 204.383 > 10 110 Tl 0.99543063661829 0.25000000000000 0.41127982238849 204.383 > 10 111 Tl 0.49543063661829 0.58333333333333 0.41127982238849 204.383 > 10 112 Tl 0.99543063661829 0.58333333333333 0.41127982238849 204.383 > 10 113 Tl 0.49543063661829 0.91666666666667 0.41127982238849 204.383 > 10 114 Tl 0.99543063661829 0.91666666666667 0.41127982238849 204.383 > 10 115 Tl 0.49543063661829 0.25000000000000 0.91127982238849 204.383 > 10 116 Tl 0.99543063661829 0.25000000000000 0.91127982238849 204.383 > 10 117 Tl 0.49543063661829 0.58333333333333 0.91127982238849 204.383 > 10 118 Tl 0.99543063661829 0.58333333333333 0.91127982238849 204.383 > 10 119 Tl 0.49543063661829 0.91666666666667 0.91127982238849 204.383 > 10 120 Tl 0.99543063661829 0.91666666666667 0.91127982238849 204.383 > 10 121 Tl 0.25456936338171 0.08333333333333 0.16127982238849 204.383 > 11 122 Tl 0.75456936338171 0.08333333333333 0.16127982238849 204.383 > 11 123 Tl 0.25456936338171 0.41666666666667 0.16127982238849 204.383 > 11 124 Tl 0.75456936338171 0.41666666666667 0.16127982238849 204.383 > 11 125 Tl 0.25456936338171 0.75000000000000 0.16127982238849 204.383 > 11 126 Tl 0.75456936338171 0.75000000000000 0.16127982238849 204.383 > 11 127 Tl 0.25456936338171 0.08333333333333 0.66127982238849 204.383 > 11 128 Tl 0.75456936338171 0.08333333333333 0.66127982238849 204.383 > 11 129 Tl 0.25456936338171 0.41666666666667 0.66127982238849 204.383 > 11 130 Tl 0.75456936338171 0.41666666666667 0.66127982238849 204.383 > 11 131 Tl 0.25456936338171 0.75000000000000 0.66127982238849 204.383 > 11 132 Tl 0.75456936338171 0.75000000000000 0.66127982238849 204.383 > 11 133 Tl 0.24543063661829 0.25000000000000 0.33872017761151 204.383 > 12 134 Tl 0.74543063661829 0.25000000000000 0.33872017761151 204.383 > 12 135 Tl 0.24543063661829 0.58333333333333 0.33872017761151 204.383 > 12 136 Tl 0.74543063661829 0.58333333333333 0.33872017761151 204.383 > 12 137 Tl 0.24543063661829 0.91666666666667 0.33872017761151 204.383 > 12 138 Tl 0.74543063661829 0.91666666666667 0.33872017761151 204.383 > 12 139 Tl 0.24543063661829 0.25000000000000 0.83872017761151 204.383 > 12 140 Tl 0.74543063661829 0.25000000000000 0.83872017761151 204.383 > 12 141 Tl 0.24543063661829 0.58333333333333 0.83872017761151 204.383 > 12 142 Tl 0.74543063661829 0.58333333333333 0.83872017761151 204.383 > 12 143 Tl 0.24543063661829 0.91666666666667 0.83872017761151 204.383 > 12 144 Tl 0.74543063661829 0.91666666666667 0.83872017761151 204.383 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4797319 0.0000000 0.0000000 0.0000000 22.7200628 0.0000000 0.0000000 0.0000000 17.2253553 -------------------------- Born effective charges -------------------------- 1 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 2 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 3 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 4 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 5 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 6 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 7 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 8 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 9 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 10 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 11 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 12 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 1.739 Solver_block: 200 / 240 - Time: 1.668 Solver_block: 240 / 240 - Time: 0.745 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.280 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:56:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:56:30]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.114838790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609211080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452743449999999 Atomic positions (fractional): 1 Se 0.17761762951977 0.25000000000000 0.59715574267457 78.960 2 Se 0.82238237048023 0.75000000000000 0.40284425732543 78.960 3 Se 0.67761762951977 0.25000000000000 0.90284425732543 78.960 4 Se 0.32238237048023 0.75000000000000 0.09715574267457 78.960 5 Ag 0.67490111018290 0.75000000000000 0.08990728728361 107.868 6 Ag 0.32509888981710 0.25000000000000 0.91009271271639 107.868 7 Ag 0.17490111018290 0.75000000000000 0.41009271271639 107.868 8 Ag 0.82509888981710 0.25000000000000 0.58990728728361 107.868 9 Tl 0.00913872676342 0.25000000000000 0.17744035522302 204.383 10 Tl 0.99086127323658 0.75000000000000 0.82255964477698 204.383 11 Tl 0.50913872676342 0.25000000000000 0.32255964477698 204.383 12 Tl 0.49086127323658 0.75000000000000 0.67744035522302 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.229677580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.827633239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.905486899999998 Atomic positions (fractional): 1 Se 0.08880881475989 0.08333333333333 0.29857787133728 78.960 > 1 2 Se 0.58880881475989 0.08333333333333 0.29857787133728 78.960 > 1 3 Se 0.08880881475989 0.41666666666667 0.29857787133728 78.960 > 1 4 Se 0.58880881475989 0.41666666666667 0.29857787133728 78.960 > 1 5 Se 0.08880881475989 0.75000000000000 0.29857787133728 78.960 > 1 6 Se 0.58880881475989 0.75000000000000 0.29857787133728 78.960 > 1 7 Se 0.08880881475989 0.08333333333333 0.79857787133728 78.960 > 1 8 Se 0.58880881475989 0.08333333333333 0.79857787133728 78.960 > 1 9 Se 0.08880881475989 0.41666666666667 0.79857787133728 78.960 > 1 10 Se 0.58880881475989 0.41666666666667 0.79857787133728 78.960 > 1 11 Se 0.08880881475989 0.75000000000000 0.79857787133728 78.960 > 1 12 Se 0.58880881475989 0.75000000000000 0.79857787133728 78.960 > 1 13 Se 0.41119118524011 0.25000000000000 0.20142212866272 78.960 > 13 14 Se 0.91119118524011 0.25000000000000 0.20142212866272 78.960 > 13 15 Se 0.41119118524011 0.58333333333333 0.20142212866272 78.960 > 13 16 Se 0.91119118524011 0.58333333333333 0.20142212866272 78.960 > 13 17 Se 0.41119118524011 0.91666666666667 0.20142212866272 78.960 > 13 18 Se 0.91119118524011 0.91666666666667 0.20142212866272 78.960 > 13 19 Se 0.41119118524011 0.25000000000000 0.70142212866272 78.960 > 13 20 Se 0.91119118524011 0.25000000000000 0.70142212866272 78.960 > 13 21 Se 0.41119118524011 0.58333333333333 0.70142212866272 78.960 > 13 22 Se 0.91119118524011 0.58333333333333 0.70142212866272 78.960 > 13 23 Se 0.41119118524011 0.91666666666667 0.70142212866272 78.960 > 13 24 Se 0.91119118524011 0.91666666666667 0.70142212866272 78.960 > 13 25 Se 0.33880881475989 0.08333333333333 0.45142212866272 78.960 > 25 26 Se 0.83880881475989 0.08333333333333 0.45142212866272 78.960 > 25 27 Se 0.33880881475989 0.41666666666667 0.45142212866272 78.960 > 25 28 Se 0.83880881475989 0.41666666666667 0.45142212866272 78.960 > 25 29 Se 0.33880881475989 0.75000000000000 0.45142212866272 78.960 > 25 30 Se 0.83880881475989 0.75000000000000 0.45142212866272 78.960 > 25 31 Se 0.33880881475989 0.08333333333333 0.95142212866272 78.960 > 25 32 Se 0.83880881475989 0.08333333333333 0.95142212866272 78.960 > 25 33 Se 0.33880881475989 0.41666666666667 0.95142212866272 78.960 > 25 34 Se 0.83880881475989 0.41666666666667 0.95142212866272 78.960 > 25 35 Se 0.33880881475989 0.75000000000000 0.95142212866272 78.960 > 25 36 Se 0.83880881475989 0.75000000000000 0.95142212866272 78.960 > 25 37 Se 0.16119118524011 0.25000000000000 0.04857787133728 78.960 > 37 38 Se 0.66119118524011 0.25000000000000 0.04857787133728 78.960 > 37 39 Se 0.16119118524011 0.58333333333333 0.04857787133728 78.960 > 37 40 Se 0.66119118524011 0.58333333333333 0.04857787133728 78.960 > 37 41 Se 0.16119118524011 0.91666666666667 0.04857787133728 78.960 > 37 42 Se 0.66119118524011 0.91666666666667 0.04857787133728 78.960 > 37 43 Se 0.16119118524011 0.25000000000000 0.54857787133728 78.960 > 37 44 Se 0.66119118524011 0.25000000000000 0.54857787133728 78.960 > 37 45 Se 0.16119118524011 0.58333333333333 0.54857787133728 78.960 > 37 46 Se 0.66119118524011 0.58333333333333 0.54857787133728 78.960 > 37 47 Se 0.16119118524011 0.91666666666667 0.54857787133728 78.960 > 37 48 Se 0.66119118524011 0.91666666666667 0.54857787133728 78.960 > 37 49 Ag 0.33745055509145 0.25000000000000 0.04495364364181 107.868 > 49 50 Ag 0.83745055509145 0.25000000000000 0.04495364364181 107.868 > 49 51 Ag 0.33745055509145 0.58333333333333 0.04495364364181 107.868 > 49 52 Ag 0.83745055509145 0.58333333333333 0.04495364364181 107.868 > 49 53 Ag 0.33745055509145 0.91666666666667 0.04495364364181 107.868 > 49 54 Ag 0.83745055509145 0.91666666666667 0.04495364364181 107.868 > 49 55 Ag 0.33745055509145 0.25000000000000 0.54495364364181 107.868 > 49 56 Ag 0.83745055509145 0.25000000000000 0.54495364364181 107.868 > 49 57 Ag 0.33745055509145 0.58333333333333 0.54495364364181 107.868 > 49 58 Ag 0.83745055509145 0.58333333333333 0.54495364364181 107.868 > 49 59 Ag 0.33745055509145 0.91666666666667 0.54495364364181 107.868 > 49 60 Ag 0.83745055509145 0.91666666666667 0.54495364364181 107.868 > 49 61 Ag 0.16254944490855 0.08333333333333 0.45504635635819 107.868 > 61 62 Ag 0.66254944490855 0.08333333333333 0.45504635635819 107.868 > 61 63 Ag 0.16254944490855 0.41666666666667 0.45504635635819 107.868 > 61 64 Ag 0.66254944490855 0.41666666666667 0.45504635635819 107.868 > 61 65 Ag 0.16254944490855 0.75000000000000 0.45504635635819 107.868 > 61 66 Ag 0.66254944490855 0.75000000000000 0.45504635635819 107.868 > 61 67 Ag 0.16254944490855 0.08333333333333 0.95504635635819 107.868 > 61 68 Ag 0.66254944490855 0.08333333333333 0.95504635635819 107.868 > 61 69 Ag 0.16254944490855 0.41666666666667 0.95504635635819 107.868 > 61 70 Ag 0.66254944490855 0.41666666666667 0.95504635635819 107.868 > 61 71 Ag 0.16254944490855 0.75000000000000 0.95504635635819 107.868 > 61 72 Ag 0.66254944490855 0.75000000000000 0.95504635635819 107.868 > 61 73 Ag 0.08745055509145 0.25000000000000 0.20504635635819 107.868 > 73 74 Ag 0.58745055509145 0.25000000000000 0.20504635635819 107.868 > 73 75 Ag 0.08745055509145 0.58333333333333 0.20504635635819 107.868 > 73 76 Ag 0.58745055509145 0.58333333333333 0.20504635635819 107.868 > 73 77 Ag 0.08745055509145 0.91666666666667 0.20504635635819 107.868 > 73 78 Ag 0.58745055509145 0.91666666666667 0.20504635635819 107.868 > 73 79 Ag 0.08745055509145 0.25000000000000 0.70504635635819 107.868 > 73 80 Ag 0.58745055509145 0.25000000000000 0.70504635635819 107.868 > 73 81 Ag 0.08745055509145 0.58333333333333 0.70504635635819 107.868 > 73 82 Ag 0.58745055509145 0.58333333333333 0.70504635635819 107.868 > 73 83 Ag 0.08745055509145 0.91666666666667 0.70504635635819 107.868 > 73 84 Ag 0.58745055509145 0.91666666666667 0.70504635635819 107.868 > 73 85 Ag 0.41254944490855 0.08333333333333 0.29495364364181 107.868 > 85 86 Ag 0.91254944490855 0.08333333333333 0.29495364364181 107.868 > 85 87 Ag 0.41254944490855 0.41666666666667 0.29495364364181 107.868 > 85 88 Ag 0.91254944490855 0.41666666666667 0.29495364364181 107.868 > 85 89 Ag 0.41254944490855 0.75000000000000 0.29495364364181 107.868 > 85 90 Ag 0.91254944490855 0.75000000000000 0.29495364364181 107.868 > 85 91 Ag 0.41254944490855 0.08333333333333 0.79495364364181 107.868 > 85 92 Ag 0.91254944490855 0.08333333333333 0.79495364364181 107.868 > 85 93 Ag 0.41254944490855 0.41666666666667 0.79495364364181 107.868 > 85 94 Ag 0.91254944490855 0.41666666666667 0.79495364364181 107.868 > 85 95 Ag 0.41254944490855 0.75000000000000 0.79495364364181 107.868 > 85 96 Ag 0.91254944490855 0.75000000000000 0.79495364364181 107.868 > 85 97 Tl 0.00456936338171 0.08333333333333 0.08872017761151 204.383 > 97 98 Tl 0.50456936338171 0.08333333333333 0.08872017761151 204.383 > 97 99 Tl 0.00456936338171 0.41666666666667 0.08872017761151 204.383 > 97 100 Tl 0.50456936338171 0.41666666666667 0.08872017761151 204.383 > 97 101 Tl 0.00456936338171 0.75000000000000 0.08872017761151 204.383 > 97 102 Tl 0.50456936338171 0.75000000000000 0.08872017761151 204.383 > 97 103 Tl 0.00456936338171 0.08333333333333 0.58872017761151 204.383 > 97 104 Tl 0.50456936338171 0.08333333333333 0.58872017761151 204.383 > 97 105 Tl 0.00456936338171 0.41666666666667 0.58872017761151 204.383 > 97 106 Tl 0.50456936338171 0.41666666666667 0.58872017761151 204.383 > 97 107 Tl 0.00456936338171 0.75000000000000 0.58872017761151 204.383 > 97 108 Tl 0.50456936338171 0.75000000000000 0.58872017761151 204.383 > 97 109 Tl 0.49543063661829 0.25000000000000 0.41127982238849 204.383 > 109 110 Tl 0.99543063661829 0.25000000000000 0.41127982238849 204.383 > 109 111 Tl 0.49543063661829 0.58333333333333 0.41127982238849 204.383 > 109 112 Tl 0.99543063661829 0.58333333333333 0.41127982238849 204.383 > 109 113 Tl 0.49543063661829 0.91666666666667 0.41127982238849 204.383 > 109 114 Tl 0.99543063661829 0.91666666666667 0.41127982238849 204.383 > 109 115 Tl 0.49543063661829 0.25000000000000 0.91127982238849 204.383 > 109 116 Tl 0.99543063661829 0.25000000000000 0.91127982238849 204.383 > 109 117 Tl 0.49543063661829 0.58333333333333 0.91127982238849 204.383 > 109 118 Tl 0.99543063661829 0.58333333333333 0.91127982238849 204.383 > 109 119 Tl 0.49543063661829 0.91666666666667 0.91127982238849 204.383 > 109 120 Tl 0.99543063661829 0.91666666666667 0.91127982238849 204.383 > 109 121 Tl 0.25456936338171 0.08333333333333 0.16127982238849 204.383 > 121 122 Tl 0.75456936338171 0.08333333333333 0.16127982238849 204.383 > 121 123 Tl 0.25456936338171 0.41666666666667 0.16127982238849 204.383 > 121 124 Tl 0.75456936338171 0.41666666666667 0.16127982238849 204.383 > 121 125 Tl 0.25456936338171 0.75000000000000 0.16127982238849 204.383 > 121 126 Tl 0.75456936338171 0.75000000000000 0.16127982238849 204.383 > 121 127 Tl 0.25456936338171 0.08333333333333 0.66127982238849 204.383 > 121 128 Tl 0.75456936338171 0.08333333333333 0.66127982238849 204.383 > 121 129 Tl 0.25456936338171 0.41666666666667 0.66127982238849 204.383 > 121 130 Tl 0.75456936338171 0.41666666666667 0.66127982238849 204.383 > 121 131 Tl 0.25456936338171 0.75000000000000 0.66127982238849 204.383 > 121 132 Tl 0.75456936338171 0.75000000000000 0.66127982238849 204.383 > 121 133 Tl 0.24543063661829 0.25000000000000 0.33872017761151 204.383 > 133 134 Tl 0.74543063661829 0.25000000000000 0.33872017761151 204.383 > 133 135 Tl 0.24543063661829 0.58333333333333 0.33872017761151 204.383 > 133 136 Tl 0.74543063661829 0.58333333333333 0.33872017761151 204.383 > 133 137 Tl 0.24543063661829 0.91666666666667 0.33872017761151 204.383 > 133 138 Tl 0.74543063661829 0.91666666666667 0.33872017761151 204.383 > 133 139 Tl 0.24543063661829 0.25000000000000 0.83872017761151 204.383 > 133 140 Tl 0.74543063661829 0.25000000000000 0.83872017761151 204.383 > 133 141 Tl 0.24543063661829 0.58333333333333 0.83872017761151 204.383 > 133 142 Tl 0.74543063661829 0.58333333333333 0.83872017761151 204.383 > 133 143 Tl 0.24543063661829 0.91666666666667 0.83872017761151 204.383 > 133 144 Tl 0.74543063661829 0.91666666666667 0.83872017761151 204.383 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4797319 0.0000000 0.0000000 0.0000000 22.7200628 0.0000000 0.0000000 0.0000000 17.2253553 -------------------------- Born effective charges -------------------------- 1 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 2 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 3 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 4 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 5 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 6 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 7 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 8 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 9 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 10 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 11 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 12 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 07:56:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:56:47]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.114838790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.609211080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.452743449999999 Atomic positions (fractional): 1 Se 0.17761762951977 0.25000000000000 0.59715574267457 78.960 2 Se 0.82238237048023 0.75000000000000 0.40284425732543 78.960 3 Se 0.67761762951977 0.25000000000000 0.90284425732543 78.960 4 Se 0.32238237048023 0.75000000000000 0.09715574267457 78.960 5 Ag 0.67490111018290 0.75000000000000 0.08990728728361 107.868 6 Ag 0.32509888981710 0.25000000000000 0.91009271271639 107.868 7 Ag 0.17490111018290 0.75000000000000 0.41009271271639 107.868 8 Ag 0.82509888981710 0.25000000000000 0.58990728728361 107.868 9 Tl 0.00913872676342 0.25000000000000 0.17744035522302 204.383 10 Tl 0.99086127323658 0.75000000000000 0.82255964477698 204.383 11 Tl 0.50913872676342 0.25000000000000 0.32255964477698 204.383 12 Tl 0.49086127323658 0.75000000000000 0.67744035522302 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.229677580000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.827633239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.905486899999998 Atomic positions (fractional): 1 Se 0.08880881475989 0.08333333333333 0.29857787133728 78.960 > 1 2 Se 0.58880881475989 0.08333333333333 0.29857787133728 78.960 > 1 3 Se 0.08880881475989 0.41666666666667 0.29857787133728 78.960 > 1 4 Se 0.58880881475989 0.41666666666667 0.29857787133728 78.960 > 1 5 Se 0.08880881475989 0.75000000000000 0.29857787133728 78.960 > 1 6 Se 0.58880881475989 0.75000000000000 0.29857787133728 78.960 > 1 7 Se 0.08880881475989 0.08333333333333 0.79857787133728 78.960 > 1 8 Se 0.58880881475989 0.08333333333333 0.79857787133728 78.960 > 1 9 Se 0.08880881475989 0.41666666666667 0.79857787133728 78.960 > 1 10 Se 0.58880881475989 0.41666666666667 0.79857787133728 78.960 > 1 11 Se 0.08880881475989 0.75000000000000 0.79857787133728 78.960 > 1 12 Se 0.58880881475989 0.75000000000000 0.79857787133728 78.960 > 1 13 Se 0.41119118524011 0.25000000000000 0.20142212866272 78.960 > 13 14 Se 0.91119118524011 0.25000000000000 0.20142212866272 78.960 > 13 15 Se 0.41119118524011 0.58333333333333 0.20142212866272 78.960 > 13 16 Se 0.91119118524011 0.58333333333333 0.20142212866272 78.960 > 13 17 Se 0.41119118524011 0.91666666666667 0.20142212866272 78.960 > 13 18 Se 0.91119118524011 0.91666666666667 0.20142212866272 78.960 > 13 19 Se 0.41119118524011 0.25000000000000 0.70142212866272 78.960 > 13 20 Se 0.91119118524011 0.25000000000000 0.70142212866272 78.960 > 13 21 Se 0.41119118524011 0.58333333333333 0.70142212866272 78.960 > 13 22 Se 0.91119118524011 0.58333333333333 0.70142212866272 78.960 > 13 23 Se 0.41119118524011 0.91666666666667 0.70142212866272 78.960 > 13 24 Se 0.91119118524011 0.91666666666667 0.70142212866272 78.960 > 13 25 Se 0.33880881475989 0.08333333333333 0.45142212866272 78.960 > 25 26 Se 0.83880881475989 0.08333333333333 0.45142212866272 78.960 > 25 27 Se 0.33880881475989 0.41666666666667 0.45142212866272 78.960 > 25 28 Se 0.83880881475989 0.41666666666667 0.45142212866272 78.960 > 25 29 Se 0.33880881475989 0.75000000000000 0.45142212866272 78.960 > 25 30 Se 0.83880881475989 0.75000000000000 0.45142212866272 78.960 > 25 31 Se 0.33880881475989 0.08333333333333 0.95142212866272 78.960 > 25 32 Se 0.83880881475989 0.08333333333333 0.95142212866272 78.960 > 25 33 Se 0.33880881475989 0.41666666666667 0.95142212866272 78.960 > 25 34 Se 0.83880881475989 0.41666666666667 0.95142212866272 78.960 > 25 35 Se 0.33880881475989 0.75000000000000 0.95142212866272 78.960 > 25 36 Se 0.83880881475989 0.75000000000000 0.95142212866272 78.960 > 25 37 Se 0.16119118524011 0.25000000000000 0.04857787133728 78.960 > 37 38 Se 0.66119118524011 0.25000000000000 0.04857787133728 78.960 > 37 39 Se 0.16119118524011 0.58333333333333 0.04857787133728 78.960 > 37 40 Se 0.66119118524011 0.58333333333333 0.04857787133728 78.960 > 37 41 Se 0.16119118524011 0.91666666666667 0.04857787133728 78.960 > 37 42 Se 0.66119118524011 0.91666666666667 0.04857787133728 78.960 > 37 43 Se 0.16119118524011 0.25000000000000 0.54857787133728 78.960 > 37 44 Se 0.66119118524011 0.25000000000000 0.54857787133728 78.960 > 37 45 Se 0.16119118524011 0.58333333333333 0.54857787133728 78.960 > 37 46 Se 0.66119118524011 0.58333333333333 0.54857787133728 78.960 > 37 47 Se 0.16119118524011 0.91666666666667 0.54857787133728 78.960 > 37 48 Se 0.66119118524011 0.91666666666667 0.54857787133728 78.960 > 37 49 Ag 0.33745055509145 0.25000000000000 0.04495364364181 107.868 > 49 50 Ag 0.83745055509145 0.25000000000000 0.04495364364181 107.868 > 49 51 Ag 0.33745055509145 0.58333333333333 0.04495364364181 107.868 > 49 52 Ag 0.83745055509145 0.58333333333333 0.04495364364181 107.868 > 49 53 Ag 0.33745055509145 0.91666666666667 0.04495364364181 107.868 > 49 54 Ag 0.83745055509145 0.91666666666667 0.04495364364181 107.868 > 49 55 Ag 0.33745055509145 0.25000000000000 0.54495364364181 107.868 > 49 56 Ag 0.83745055509145 0.25000000000000 0.54495364364181 107.868 > 49 57 Ag 0.33745055509145 0.58333333333333 0.54495364364181 107.868 > 49 58 Ag 0.83745055509145 0.58333333333333 0.54495364364181 107.868 > 49 59 Ag 0.33745055509145 0.91666666666667 0.54495364364181 107.868 > 49 60 Ag 0.83745055509145 0.91666666666667 0.54495364364181 107.868 > 49 61 Ag 0.16254944490855 0.08333333333333 0.45504635635819 107.868 > 61 62 Ag 0.66254944490855 0.08333333333333 0.45504635635819 107.868 > 61 63 Ag 0.16254944490855 0.41666666666667 0.45504635635819 107.868 > 61 64 Ag 0.66254944490855 0.41666666666667 0.45504635635819 107.868 > 61 65 Ag 0.16254944490855 0.75000000000000 0.45504635635819 107.868 > 61 66 Ag 0.66254944490855 0.75000000000000 0.45504635635819 107.868 > 61 67 Ag 0.16254944490855 0.08333333333333 0.95504635635819 107.868 > 61 68 Ag 0.66254944490855 0.08333333333333 0.95504635635819 107.868 > 61 69 Ag 0.16254944490855 0.41666666666667 0.95504635635819 107.868 > 61 70 Ag 0.66254944490855 0.41666666666667 0.95504635635819 107.868 > 61 71 Ag 0.16254944490855 0.75000000000000 0.95504635635819 107.868 > 61 72 Ag 0.66254944490855 0.75000000000000 0.95504635635819 107.868 > 61 73 Ag 0.08745055509145 0.25000000000000 0.20504635635819 107.868 > 73 74 Ag 0.58745055509145 0.25000000000000 0.20504635635819 107.868 > 73 75 Ag 0.08745055509145 0.58333333333333 0.20504635635819 107.868 > 73 76 Ag 0.58745055509145 0.58333333333333 0.20504635635819 107.868 > 73 77 Ag 0.08745055509145 0.91666666666667 0.20504635635819 107.868 > 73 78 Ag 0.58745055509145 0.91666666666667 0.20504635635819 107.868 > 73 79 Ag 0.08745055509145 0.25000000000000 0.70504635635819 107.868 > 73 80 Ag 0.58745055509145 0.25000000000000 0.70504635635819 107.868 > 73 81 Ag 0.08745055509145 0.58333333333333 0.70504635635819 107.868 > 73 82 Ag 0.58745055509145 0.58333333333333 0.70504635635819 107.868 > 73 83 Ag 0.08745055509145 0.91666666666667 0.70504635635819 107.868 > 73 84 Ag 0.58745055509145 0.91666666666667 0.70504635635819 107.868 > 73 85 Ag 0.41254944490855 0.08333333333333 0.29495364364181 107.868 > 85 86 Ag 0.91254944490855 0.08333333333333 0.29495364364181 107.868 > 85 87 Ag 0.41254944490855 0.41666666666667 0.29495364364181 107.868 > 85 88 Ag 0.91254944490855 0.41666666666667 0.29495364364181 107.868 > 85 89 Ag 0.41254944490855 0.75000000000000 0.29495364364181 107.868 > 85 90 Ag 0.91254944490855 0.75000000000000 0.29495364364181 107.868 > 85 91 Ag 0.41254944490855 0.08333333333333 0.79495364364181 107.868 > 85 92 Ag 0.91254944490855 0.08333333333333 0.79495364364181 107.868 > 85 93 Ag 0.41254944490855 0.41666666666667 0.79495364364181 107.868 > 85 94 Ag 0.91254944490855 0.41666666666667 0.79495364364181 107.868 > 85 95 Ag 0.41254944490855 0.75000000000000 0.79495364364181 107.868 > 85 96 Ag 0.91254944490855 0.75000000000000 0.79495364364181 107.868 > 85 97 Tl 0.00456936338171 0.08333333333333 0.08872017761151 204.383 > 97 98 Tl 0.50456936338171 0.08333333333333 0.08872017761151 204.383 > 97 99 Tl 0.00456936338171 0.41666666666667 0.08872017761151 204.383 > 97 100 Tl 0.50456936338171 0.41666666666667 0.08872017761151 204.383 > 97 101 Tl 0.00456936338171 0.75000000000000 0.08872017761151 204.383 > 97 102 Tl 0.50456936338171 0.75000000000000 0.08872017761151 204.383 > 97 103 Tl 0.00456936338171 0.08333333333333 0.58872017761151 204.383 > 97 104 Tl 0.50456936338171 0.08333333333333 0.58872017761151 204.383 > 97 105 Tl 0.00456936338171 0.41666666666667 0.58872017761151 204.383 > 97 106 Tl 0.50456936338171 0.41666666666667 0.58872017761151 204.383 > 97 107 Tl 0.00456936338171 0.75000000000000 0.58872017761151 204.383 > 97 108 Tl 0.50456936338171 0.75000000000000 0.58872017761151 204.383 > 97 109 Tl 0.49543063661829 0.25000000000000 0.41127982238849 204.383 > 109 110 Tl 0.99543063661829 0.25000000000000 0.41127982238849 204.383 > 109 111 Tl 0.49543063661829 0.58333333333333 0.41127982238849 204.383 > 109 112 Tl 0.99543063661829 0.58333333333333 0.41127982238849 204.383 > 109 113 Tl 0.49543063661829 0.91666666666667 0.41127982238849 204.383 > 109 114 Tl 0.99543063661829 0.91666666666667 0.41127982238849 204.383 > 109 115 Tl 0.49543063661829 0.25000000000000 0.91127982238849 204.383 > 109 116 Tl 0.99543063661829 0.25000000000000 0.91127982238849 204.383 > 109 117 Tl 0.49543063661829 0.58333333333333 0.91127982238849 204.383 > 109 118 Tl 0.99543063661829 0.58333333333333 0.91127982238849 204.383 > 109 119 Tl 0.49543063661829 0.91666666666667 0.91127982238849 204.383 > 109 120 Tl 0.99543063661829 0.91666666666667 0.91127982238849 204.383 > 109 121 Tl 0.25456936338171 0.08333333333333 0.16127982238849 204.383 > 121 122 Tl 0.75456936338171 0.08333333333333 0.16127982238849 204.383 > 121 123 Tl 0.25456936338171 0.41666666666667 0.16127982238849 204.383 > 121 124 Tl 0.75456936338171 0.41666666666667 0.16127982238849 204.383 > 121 125 Tl 0.25456936338171 0.75000000000000 0.16127982238849 204.383 > 121 126 Tl 0.75456936338171 0.75000000000000 0.16127982238849 204.383 > 121 127 Tl 0.25456936338171 0.08333333333333 0.66127982238849 204.383 > 121 128 Tl 0.75456936338171 0.08333333333333 0.66127982238849 204.383 > 121 129 Tl 0.25456936338171 0.41666666666667 0.66127982238849 204.383 > 121 130 Tl 0.75456936338171 0.41666666666667 0.66127982238849 204.383 > 121 131 Tl 0.25456936338171 0.75000000000000 0.66127982238849 204.383 > 121 132 Tl 0.75456936338171 0.75000000000000 0.66127982238849 204.383 > 121 133 Tl 0.24543063661829 0.25000000000000 0.33872017761151 204.383 > 133 134 Tl 0.74543063661829 0.25000000000000 0.33872017761151 204.383 > 133 135 Tl 0.24543063661829 0.58333333333333 0.33872017761151 204.383 > 133 136 Tl 0.74543063661829 0.58333333333333 0.33872017761151 204.383 > 133 137 Tl 0.24543063661829 0.91666666666667 0.33872017761151 204.383 > 133 138 Tl 0.74543063661829 0.91666666666667 0.33872017761151 204.383 > 133 139 Tl 0.24543063661829 0.25000000000000 0.83872017761151 204.383 > 133 140 Tl 0.74543063661829 0.25000000000000 0.83872017761151 204.383 > 133 141 Tl 0.24543063661829 0.58333333333333 0.83872017761151 204.383 > 133 142 Tl 0.74543063661829 0.58333333333333 0.83872017761151 204.383 > 133 143 Tl 0.24543063661829 0.91666666666667 0.83872017761151 204.383 > 133 144 Tl 0.74543063661829 0.91666666666667 0.83872017761151 204.383 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.4797319 0.0000000 0.0000000 0.0000000 22.7200628 0.0000000 0.0000000 0.0000000 17.2253553 -------------------------- Born effective charges -------------------------- 1 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 2 Se -3.5071865 0.0000000 -0.0135702 0.0000000 -4.3013898 0.0000000 -0.1846192 0.0000000 -3.0623497 3 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 4 Se -3.5071865 0.0000000 0.0135702 0.0000000 -4.3013898 0.0000000 0.1846192 0.0000000 -3.0623497 5 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 6 Ag 0.9161293 0.0000000 0.5097497 0.0000000 1.6888759 0.0000000 0.3563272 0.0000000 0.9818870 7 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 8 Ag 0.9161293 0.0000000 -0.5097497 0.0000000 1.6888759 0.0000000 -0.3563272 0.0000000 0.9818870 9 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 10 Tl 2.5910572 0.0000000 -0.0132388 0.0000000 2.6125139 0.0000000 -0.0931224 0.0000000 2.0804627 11 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 12 Tl 2.5910572 0.0000000 0.0132388 0.0000000 2.6125139 0.0000000 0.0931224 0.0000000 2.0804627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 7 ] 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: 0.64, Number of G-points: 295, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 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 0.659 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 12.344 0.000 0.000) 12.344 0.260 ( 11.679 0.000 0.000) 11.679 0.523 ( 25.210 0.000 0.000) 25.210 0.659 ( -0.076 0.000 0.000) 0.076 0.917 ( 0.556 0.000 0.000) 0.556 1.006 ( -0.239 0.000 0.000) 0.239 1.065 ( -4.800 0.000 0.000) 4.800 1.105 ( 3.593 0.000 0.000) 3.593 1.224 ( 0.540 0.000 0.000) 0.540 1.302 ( -0.165 0.000 0.000) 0.165 1.359 ( -0.421 0.000 0.000) 0.421 1.497 ( 0.852 0.000 0.000) 0.852 1.506 ( -0.281 0.000 0.000) 0.281 1.538 ( -1.548 0.000 0.000) 1.548 1.589 ( -4.459 0.000 0.000) 4.459 1.624 ( -1.539 0.000 0.000) 1.539 1.633 ( -1.284 0.000 0.000) 1.284 1.663 ( 1.418 0.000 0.000) 1.418 1.736 ( 0.716 0.000 0.000) 0.716 1.805 ( 3.906 0.000 0.000) 3.906 1.872 ( 0.988 0.000 0.000) 0.988 2.086 ( -7.533 0.000 0.000) 7.533 2.487 ( -2.211 0.000 0.000) 2.211 2.789 ( 5.447 0.000 0.000) 5.447 2.843 ( -8.678 0.000 0.000) 8.678 3.097 ( 1.815 0.000 0.000) 1.815 3.415 ( -0.836 0.000 0.000) 0.836 3.502 ( -1.928 0.000 0.000) 1.928 3.703 ( 3.152 0.000 0.000) 3.152 4.116 ( -3.345 0.000 0.000) 3.345 4.407 ( 1.640 0.000 0.000) 1.640 4.410 ( 1.753 0.000 0.000) 1.753 4.473 ( 0.179 0.000 0.000) 0.179 4.742 ( -4.766 0.000 0.000) 4.766 4.878 ( 0.680 0.000 0.000) 0.680 4.911 ( 1.772 0.000 0.000) 1.772 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 8.135 0.000 0.000) 8.135 0.504 ( 11.688 0.000 0.000) 11.688 0.647 ( -1.379 0.000 0.000) 1.379 0.923 ( -7.880 0.000 0.000) 7.880 0.936 ( 1.294 0.000 0.000) 1.294 0.999 ( -0.385 0.000 0.000) 0.385 1.029 ( 22.644 0.000 0.000) 22.644 1.196 ( 4.731 0.000 0.000) 4.731 1.240 ( 1.036 0.000 0.000) 1.036 1.290 ( -0.732 0.000 0.000) 0.732 1.339 ( -1.704 0.000 0.000) 1.704 1.475 ( -2.286 0.000 0.000) 2.286 1.494 ( -2.479 0.000 0.000) 2.479 1.521 ( 1.384 0.000 0.000) 1.384 1.548 ( 0.496 0.000 0.000) 0.496 1.588 ( -1.821 0.000 0.000) 1.821 1.604 ( -1.527 0.000 0.000) 1.527 1.699 ( 1.898 0.000 0.000) 1.898 1.745 ( -0.013 0.000 0.000) 0.013 1.854 ( -13.823 0.000 0.000) 13.823 1.870 ( 2.258 0.000 0.000) 2.258 1.895 ( -0.079 0.000 0.000) 0.079 2.466 ( 0.602 0.000 0.000) 0.602 2.661 ( -8.372 0.000 0.000) 8.372 2.912 ( 6.027 0.000 0.000) 6.027 3.095 ( -1.934 0.000 0.000) 1.934 3.401 ( -0.226 0.000 0.000) 0.226 3.454 ( -2.457 0.000 0.000) 2.457 3.792 ( 5.312 0.000 0.000) 5.312 4.027 ( -5.191 0.000 0.000) 5.191 4.442 ( 1.583 0.000 0.000) 1.583 4.462 ( 3.212 0.000 0.000) 3.212 4.475 ( -0.060 0.000 0.000) 0.060 4.638 ( -5.085 0.000 0.000) 5.085 4.898 ( 1.144 0.000 0.000) 1.144 4.931 ( 0.139 0.000 0.000) 0.139 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -4.245 0.000 0.000) 4.245 0.591 ( 4.245 0.000 0.000) 4.245 0.732 ( -10.361 0.000 0.000) 10.361 0.732 ( 10.361 0.000 0.000) 10.361 0.969 ( -1.745 0.000 0.000) 1.745 0.969 ( 1.745 0.000 0.000) 1.745 1.263 ( -0.946 0.000 0.000) 0.946 1.263 ( 0.946 0.000 0.000) 0.946 1.284 ( -3.613 0.000 0.000) 3.613 1.284 ( 3.613 0.000 0.000) 3.613 1.453 ( -2.088 0.000 0.000) 2.088 1.453 ( 2.088 0.000 0.000) 2.088 1.495 ( -18.767 0.000 0.000) 18.767 1.495 ( 18.767 0.000 0.000) 18.767 1.552 ( -1.656 0.000 0.000) 1.656 1.552 ( 1.656 0.000 0.000) 1.656 1.573 ( -1.577 0.000 0.000) 1.577 1.573 ( 1.577 0.000 0.000) 1.577 1.732 ( -1.204 0.000 0.000) 1.204 1.732 ( 1.204 0.000 0.000) 1.204 1.897 ( -0.478 0.000 0.000) 0.478 1.897 ( 0.478 0.000 0.000) 0.478 2.521 ( -4.868 0.000 0.000) 4.868 2.521 ( 4.868 0.000 0.000) 4.868 3.025 ( -4.721 0.000 0.000) 4.721 3.025 ( 4.721 0.000 0.000) 4.721 3.412 ( -1.394 0.000 0.000) 1.394 3.412 ( 1.394 0.000 0.000) 1.394 3.910 ( -5.940 0.000 0.000) 5.940 3.910 ( 5.940 0.000 0.000) 5.940 4.467 ( -0.786 0.000 0.000) 0.786 4.467 ( 0.786 0.000 0.000) 0.786 4.540 ( -4.382 0.000 0.000) 4.382 4.540 ( 4.382 0.000 0.000) 4.382 4.921 ( -0.962 0.000 0.000) 0.962 4.921 ( 0.962 0.000 0.000) 0.962 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.000 11.297 0.000) 11.297 0.316 ( 0.000 15.626 0.000) 15.626 0.547 ( 0.000 27.232 0.000) 27.232 0.675 ( 0.000 2.180 0.000) 2.180 0.976 ( 0.000 5.836 0.000) 5.836 1.005 ( 0.000 -0.175 0.000) 0.175 1.119 ( 0.000 1.838 0.000) 1.838 1.171 ( 0.000 8.579 0.000) 8.579 1.208 ( 0.000 -1.188 0.000) 1.188 1.269 ( 0.000 -3.140 0.000) 3.140 1.352 ( 0.000 -1.551 0.000) 1.551 1.459 ( 0.000 -2.356 0.000) 2.356 1.503 ( 0.000 -0.563 0.000) 0.563 1.509 ( 0.000 -5.932 0.000) 5.932 1.590 ( 0.000 -2.219 0.000) 2.219 1.603 ( 0.000 2.369 0.000) 2.369 1.620 ( 0.000 -3.313 0.000) 3.313 1.653 ( 0.000 0.141 0.000) 0.141 1.719 ( 0.000 -0.051 0.000) 0.051 1.900 ( 0.000 2.339 0.000) 2.339 2.070 ( 0.000 6.616 0.000) 6.616 2.142 ( 0.000 4.333 0.000) 4.333 2.208 ( 0.000 4.425 0.000) 4.425 2.744 ( 0.000 2.398 0.000) 2.398 2.994 ( 0.000 2.325 0.000) 2.325 3.036 ( 0.000 -0.627 0.000) 0.627 3.042 ( 0.000 2.670 0.000) 2.670 3.407 ( 0.000 -1.728 0.000) 1.728 4.180 ( 0.000 2.482 0.000) 2.482 4.371 ( 0.000 -1.525 0.000) 1.525 4.386 ( 0.000 -6.427 0.000) 6.427 4.413 ( 0.000 2.136 0.000) 2.136 4.527 ( 0.000 0.327 0.000) 0.327 4.832 ( 0.000 7.112 0.000) 7.112 4.873 ( 0.000 0.164 0.000) 0.164 4.881 ( 0.000 0.697 0.000) 0.697 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 9.400 6.504 0.000) 11.430 0.390 ( 6.566 11.158 0.000) 12.947 0.685 ( 0.842 2.931 0.000) 3.050 0.742 ( 15.484 18.261 0.000) 23.942 0.976 ( 0.010 5.400 0.000) 5.400 1.004 ( -0.106 0.140 0.000) 0.175 1.081 ( -5.178 1.490 0.000) 5.388 1.158 ( -2.009 -4.996 0.000) 5.385 1.203 ( -0.432 -2.185 0.000) 2.227 1.204 ( 2.641 6.892 0.000) 7.381 1.351 ( -0.112 -1.235 0.000) 1.240 1.448 ( -0.657 -3.008 0.000) 3.079 1.499 ( -0.628 -0.787 0.000) 1.007 1.512 ( 0.153 -4.221 0.000) 4.224 1.568 ( -1.959 -2.810 0.000) 3.425 1.576 ( -0.744 0.925 0.000) 1.187 1.627 ( -2.300 -0.547 0.000) 2.364 1.726 ( 0.497 -0.364 0.000) 0.616 1.767 ( 6.334 -2.595 0.000) 6.845 1.903 ( -4.730 12.074 0.000) 12.967 1.906 ( 0.448 2.090 0.000) 2.138 2.144 ( -6.147 5.536 0.000) 8.272 2.408 ( 8.599 -3.233 0.000) 9.186 2.771 ( 3.723 0.120 0.000) 3.725 2.869 ( -7.983 2.499 0.000) 8.365 3.094 ( 1.716 -0.201 0.000) 1.727 3.135 ( 6.480 -5.294 0.000) 8.367 3.383 ( -2.098 -2.867 0.000) 3.553 4.154 ( -2.244 3.441 0.000) 4.109 4.261 ( -13.280 16.853 0.000) 21.457 4.370 ( 0.262 -2.091 0.000) 2.108 4.399 ( -0.268 -5.395 0.000) 5.401 4.453 ( 3.144 2.689 0.000) 4.137 4.787 ( -3.632 3.728 0.000) 5.205 4.881 ( 0.809 0.300 0.000) 0.863 4.929 ( 1.897 2.029 0.000) 2.777 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 8.414 4.654 0.000) 9.615 0.551 ( 8.214 5.130 0.000) 9.684 0.702 ( 0.768 5.016 0.000) 5.075 0.942 ( -7.635 1.365 0.000) 7.756 0.977 ( 0.032 3.899 0.000) 3.899 0.990 ( -0.092 0.151 0.000) 0.177 1.081 ( 13.303 5.401 0.000) 14.358 1.169 ( 2.655 -6.652 0.000) 7.162 1.191 ( -0.750 -4.496 0.000) 4.558 1.288 ( 5.866 5.744 0.000) 8.211 1.342 ( -1.062 -0.327 0.000) 1.111 1.450 ( 1.408 -2.090 0.000) 2.520 1.478 ( -0.801 -0.801 0.000) 1.133 1.501 ( -1.495 -0.033 0.000) 1.496 1.517 ( -2.951 -5.059 0.000) 5.857 1.570 ( -0.067 1.500 0.000) 1.501 1.580 ( -1.516 -2.044 0.000) 2.545 1.721 ( -1.968 -0.423 0.000) 2.013 1.835 ( 0.055 2.702 0.000) 2.703 1.873 ( 1.886 6.041 0.000) 6.329 1.909 ( -0.759 0.833 0.000) 1.127 1.974 ( -8.832 9.210 0.000) 12.760 2.499 ( 2.757 3.369 0.000) 4.354 2.703 ( -7.621 4.030 0.000) 8.621 2.885 ( 6.345 -2.644 0.000) 6.874 3.088 ( -2.266 -0.740 0.000) 2.383 3.242 ( 3.691 -8.906 0.000) 9.640 3.335 ( -2.224 -5.317 0.000) 5.763 4.086 ( -4.159 16.628 0.000) 17.140 4.101 ( -2.650 6.211 0.000) 6.753 4.382 ( 0.754 -3.357 0.000) 3.440 4.399 ( 0.018 -5.625 0.000) 5.625 4.527 ( 3.937 3.907 0.000) 5.546 4.702 ( -4.428 4.618 0.000) 6.398 4.904 ( 1.331 0.626 0.000) 1.471 4.946 ( -0.104 1.565 0.000) 1.569 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -2.169 4.213 0.000) 4.738 0.633 ( 2.169 4.213 0.000) 4.738 0.777 ( -7.701 4.121 0.000) 8.734 0.777 ( 7.701 4.121 0.000) 8.734 0.980 ( -0.376 1.375 0.000) 1.426 0.980 ( 0.376 1.375 0.000) 1.426 1.173 ( -1.078 -6.245 0.000) 6.338 1.173 ( 1.078 -6.245 0.000) 6.338 1.292 ( -4.244 -0.031 0.000) 4.244 1.292 ( 4.244 -0.031 0.000) 4.244 1.432 ( -5.162 -4.729 0.000) 7.001 1.432 ( 5.162 -4.729 0.000) 7.001 1.478 ( -0.801 -0.501 0.000) 0.945 1.478 ( 0.801 -0.501 0.000) 0.945 1.566 ( -3.296 1.213 0.000) 3.512 1.566 ( 3.296 1.213 0.000) 3.512 1.577 ( -7.853 3.777 0.000) 8.714 1.577 ( 7.853 3.777 0.000) 8.714 1.842 ( -1.605 5.394 0.000) 5.628 1.842 ( 1.605 5.394 0.000) 5.628 1.909 ( -1.201 3.289 0.000) 3.502 1.909 ( 1.201 3.289 0.000) 3.502 2.573 ( -4.874 4.900 0.000) 6.912 2.573 ( 4.874 4.900 0.000) 6.912 3.008 ( -5.287 -1.956 0.000) 5.637 3.008 ( 5.287 -1.956 0.000) 5.637 3.295 ( -1.880 -7.544 0.000) 7.775 3.295 ( 1.880 -7.544 0.000) 7.775 4.060 ( -0.911 10.925 0.000) 10.963 4.060 ( 0.911 10.925 0.000) 10.963 4.395 ( -0.454 -4.683 0.000) 4.705 4.395 ( 0.454 -4.683 0.000) 4.705 4.612 ( -4.299 4.756 0.000) 6.411 4.612 ( 4.299 4.756 0.000) 6.411 4.931 ( -1.180 1.042 0.000) 1.574 4.931 ( 1.180 1.042 0.000) 1.574 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 10.517 0.000) 10.517 0.610 ( 0.000 14.134 0.000) 14.134 0.752 ( 0.000 5.292 0.000) 5.292 0.999 ( 0.000 -0.307 0.000) 0.307 1.060 ( 0.000 23.542 0.000) 23.542 1.114 ( 0.000 7.528 0.000) 7.528 1.142 ( 0.000 -0.263 0.000) 0.263 1.166 ( 0.000 -3.197 0.000) 3.197 1.193 ( 0.000 -3.386 0.000) 3.386 1.300 ( 0.000 -3.189 0.000) 3.189 1.327 ( 0.000 6.101 0.000) 6.101 1.355 ( 0.000 -8.207 0.000) 8.207 1.426 ( 0.000 -0.683 0.000) 0.683 1.481 ( 0.000 -1.680 0.000) 1.680 1.566 ( 0.000 -0.875 0.000) 0.875 1.578 ( 0.000 -0.835 0.000) 0.835 1.607 ( 0.000 -4.246 0.000) 4.246 1.688 ( 0.000 6.224 0.000) 6.224 1.765 ( 0.000 3.648 0.000) 3.648 1.915 ( 0.000 -1.148 0.000) 1.148 2.193 ( 0.000 5.352 0.000) 5.352 2.250 ( 0.000 6.382 0.000) 6.382 2.330 ( 0.000 7.595 0.000) 7.595 2.820 ( 0.000 5.334 0.000) 5.334 3.030 ( 0.000 0.413 0.000) 0.413 3.051 ( 0.000 2.896 0.000) 2.896 3.120 ( 0.000 4.964 0.000) 4.964 3.364 ( 0.000 -2.290 0.000) 2.290 4.238 ( 0.000 3.051 0.000) 3.051 4.265 ( 0.000 -5.390 0.000) 5.390 4.329 ( 0.000 -2.700 0.000) 2.700 4.475 ( 0.000 4.049 0.000) 4.049 4.527 ( 0.000 -0.575 0.000) 0.575 4.877 ( 0.000 0.239 0.000) 0.239 4.909 ( 0.000 2.192 0.000) 2.192 4.975 ( 0.000 6.871 0.000) 6.871 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 5.098 9.104 0.000) 10.434 0.633 ( 2.239 12.595 0.000) 12.793 0.775 ( 2.029 5.850 0.000) 6.192 0.999 ( -0.077 -0.411 0.000) 0.418 1.073 ( -4.377 1.818 0.000) 4.739 1.103 ( -1.014 6.779 0.000) 6.854 1.121 ( -0.619 4.234 0.000) 4.279 1.137 ( -2.271 -4.218 0.000) 4.791 1.159 ( 3.223 13.142 0.000) 13.531 1.300 ( -0.012 -4.265 0.000) 4.265 1.320 ( -0.684 3.025 0.000) 3.102 1.395 ( 3.086 -5.277 0.000) 6.113 1.419 ( -0.781 0.893 0.000) 1.187 1.488 ( 0.793 0.154 0.000) 0.808 1.538 ( -2.345 -1.470 0.000) 2.767 1.587 ( -2.148 -3.355 0.000) 3.984 1.591 ( 1.231 -0.107 0.000) 1.235 1.742 ( 3.581 1.490 0.000) 3.879 1.754 ( -0.811 2.800 0.000) 2.915 1.920 ( 0.293 -0.920 0.000) 0.965 2.103 ( -3.469 8.710 0.000) 9.376 2.288 ( -4.054 8.589 0.000) 9.498 2.409 ( 9.277 2.199 0.000) 9.534 2.816 ( -0.047 4.226 0.000) 4.227 2.931 ( -6.160 3.415 0.000) 7.043 3.095 ( 0.757 0.195 0.000) 0.781 3.141 ( 1.757 3.475 0.000) 3.894 3.321 ( -3.650 -2.779 0.000) 4.587 4.230 ( -0.682 3.673 0.000) 3.736 4.272 ( 0.719 -5.156 0.000) 5.206 4.323 ( -0.246 -2.555 0.000) 2.567 4.450 ( -6.238 3.503 0.000) 7.154 4.518 ( 3.678 3.911 0.000) 5.369 4.865 ( -3.115 3.870 0.000) 4.968 4.889 ( 1.123 0.433 0.000) 1.204 4.995 ( 0.671 4.373 0.000) 4.424 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 7.886 6.249 0.000) 10.062 0.699 ( 3.905 9.115 0.000) 9.916 0.823 ( 2.303 6.814 0.000) 7.192 0.964 ( -4.264 0.263 0.000) 4.272 1.005 ( -0.424 0.545 0.000) 0.691 1.064 ( -2.850 1.226 0.000) 3.103 1.091 ( -1.555 1.859 0.000) 2.424 1.098 ( -1.235 -1.065 0.000) 1.631 1.250 ( 3.254 7.234 0.000) 7.933 1.297 ( -0.292 -4.630 0.000) 4.639 1.310 ( -0.110 -2.269 0.000) 2.272 1.419 ( -2.631 -2.695 0.000) 3.766 1.430 ( 1.789 0.975 0.000) 2.038 1.515 ( 0.705 0.266 0.000) 0.753 1.531 ( -1.700 -3.014 0.000) 3.460 1.538 ( 4.868 4.758 0.000) 6.807 1.611 ( 0.566 2.955 0.000) 3.009 1.734 ( -1.370 1.340 0.000) 1.916 1.798 ( 1.912 -2.234 0.000) 2.941 1.911 ( -1.692 -0.801 0.000) 1.872 2.064 ( -0.436 9.986 0.000) 9.996 2.177 ( -5.984 11.024 0.000) 12.543 2.577 ( 6.635 3.445 0.000) 7.476 2.801 ( -6.038 5.381 0.000) 8.088 2.842 ( 3.143 -0.275 0.000) 3.155 3.060 ( -4.272 -2.413 0.000) 4.906 3.179 ( 1.795 1.056 0.000) 2.082 3.249 ( -2.616 -2.251 0.000) 3.451 4.220 ( 0.051 4.872 0.000) 4.872 4.291 ( 0.973 -4.732 0.000) 4.831 4.320 ( -0.210 -2.591 0.000) 2.599 4.323 ( -5.300 7.296 0.000) 9.018 4.607 ( 4.768 4.231 0.000) 6.375 4.793 ( -3.889 4.521 0.000) 5.963 4.920 ( 1.816 0.921 0.000) 2.036 4.990 ( -1.034 2.741 0.000) 2.930 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -1.618 6.343 0.000) 6.546 0.744 ( 1.618 6.343 0.000) 6.546 0.875 ( -3.590 5.457 0.000) 6.532 0.875 ( 3.590 5.457 0.000) 6.532 1.013 ( -1.432 -0.392 0.000) 1.484 1.013 ( 1.432 -0.392 0.000) 1.484 1.079 ( -0.488 -0.186 0.000) 0.522 1.079 ( 0.488 -0.186 0.000) 0.522 1.288 ( -0.664 -2.905 0.000) 2.980 1.288 ( 0.664 -2.905 0.000) 2.980 1.341 ( -3.508 -1.469 0.000) 3.803 1.341 ( 3.508 -1.469 0.000) 3.803 1.470 ( -2.214 -0.192 0.000) 2.222 1.470 ( 2.214 -0.192 0.000) 2.222 1.576 ( -2.067 0.786 0.000) 2.211 1.576 ( 2.067 0.786 0.000) 2.211 1.678 ( -4.695 3.842 0.000) 6.066 1.678 ( 4.695 3.842 0.000) 6.066 1.847 ( -3.513 -1.144 0.000) 3.695 1.847 ( 3.513 -1.144 0.000) 3.695 2.084 ( -2.547 11.175 0.000) 11.461 2.084 ( 2.547 11.175 0.000) 11.461 2.690 ( -4.981 6.061 0.000) 7.846 2.690 ( 4.981 6.061 0.000) 7.846 2.944 ( -6.122 -3.881 0.000) 7.248 2.944 ( 6.122 -3.881 0.000) 7.248 3.212 ( -1.446 -0.666 0.000) 1.592 3.212 ( 1.446 -0.666 0.000) 1.592 4.243 ( -2.363 6.302 0.000) 6.730 4.243 ( 2.363 6.302 0.000) 6.730 4.310 ( -0.741 -3.130 0.000) 3.217 4.310 ( 0.741 -3.130 0.000) 3.217 4.705 ( -4.614 4.640 0.000) 6.544 4.705 ( 4.614 4.640 0.000) 6.544 4.959 ( -1.843 1.648 0.000) 2.472 4.959 ( 1.843 1.648 0.000) 2.472 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 8.348 0.000) 8.348 0.858 ( 0.000 4.690 0.000) 4.690 0.868 ( 0.000 11.627 0.000) 11.627 0.978 ( 0.000 -1.779 0.000) 1.779 1.088 ( 0.000 -4.015 0.000) 4.015 1.102 ( 0.000 -3.145 0.000) 3.145 1.121 ( 0.000 -2.309 0.000) 2.309 1.172 ( 0.000 -5.146 0.000) 5.146 1.238 ( 0.000 -3.063 0.000) 3.063 1.300 ( 0.000 6.278 0.000) 6.278 1.405 ( 0.000 -1.395 0.000) 1.395 1.441 ( 0.000 -2.277 0.000) 2.277 1.442 ( 0.000 5.729 0.000) 5.729 1.487 ( 0.000 16.372 0.000) 16.372 1.519 ( 0.000 -4.119 0.000) 4.119 1.549 ( 0.000 -0.736 0.000) 0.736 1.586 ( 0.000 2.627 0.000) 2.627 1.806 ( 0.000 4.455 0.000) 4.455 1.823 ( 0.000 1.930 0.000) 1.930 1.856 ( 0.000 -4.521 0.000) 4.521 2.288 ( 0.000 4.942 0.000) 4.942 2.395 ( 0.000 8.260 0.000) 8.260 2.490 ( 0.000 8.148 0.000) 8.148 2.942 ( 0.000 6.556 0.000) 6.556 3.063 ( 0.000 3.099 0.000) 3.099 3.076 ( 0.000 -1.139 0.000) 1.139 3.219 ( 0.000 4.380 0.000) 4.380 3.338 ( 0.000 0.195 0.000) 0.195 4.188 ( 0.000 -2.100 0.000) 2.100 4.272 ( 0.000 -2.845 0.000) 2.845 4.286 ( 0.000 1.587 0.000) 1.587 4.499 ( 0.000 -2.200 0.000) 2.200 4.568 ( 0.000 5.207 0.000) 5.207 4.880 ( 0.000 -0.078 0.000) 0.078 4.968 ( 0.000 3.648 0.000) 3.648 5.091 ( 0.000 4.685 0.000) 4.685 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 3.238 7.723 0.000) 8.374 0.851 ( 0.157 7.469 0.000) 7.470 0.906 ( 2.619 7.912 0.000) 8.334 0.973 ( -0.808 -1.792 0.000) 1.966 1.046 ( -2.838 -3.874 0.000) 4.803 1.068 ( -2.646 -1.436 0.000) 3.011 1.117 ( 0.362 -1.032 0.000) 1.093 1.189 ( 0.119 -5.639 0.000) 5.640 1.223 ( -0.660 3.628 0.000) 3.688 1.347 ( 3.881 0.523 0.000) 3.916 1.367 ( -3.677 2.766 0.000) 4.601 1.390 ( -1.580 1.167 0.000) 1.964 1.472 ( 0.326 3.832 0.000) 3.846 1.483 ( -2.790 -3.493 0.000) 4.470 1.541 ( -1.088 -1.015 0.000) 1.488 1.543 ( 2.533 5.210 0.000) 5.793 1.606 ( 3.536 5.512 0.000) 6.548 1.800 ( -0.739 2.863 0.000) 2.956 1.803 ( -1.549 1.625 0.000) 2.245 1.871 ( 0.833 -3.785 0.000) 3.876 2.266 ( -0.889 8.144 0.000) 8.193 2.465 ( -2.394 8.953 0.000) 9.267 2.473 ( 6.134 4.468 0.000) 7.588 2.922 ( -1.697 5.981 0.000) 6.217 2.996 ( -4.507 2.859 0.000) 5.337 3.084 ( -1.458 -1.317 0.000) 1.964 3.224 ( 0.395 4.032 0.000) 4.052 3.300 ( -2.970 0.847 0.000) 3.088 4.196 ( 0.764 -2.238 0.000) 2.365 4.256 ( -1.037 -1.929 0.000) 2.190 4.300 ( 0.993 1.108 0.000) 1.488 4.470 ( -2.683 -0.906 0.000) 2.832 4.605 ( 3.374 4.821 0.000) 5.885 4.895 ( 1.457 0.081 0.000) 1.460 4.942 ( -2.309 4.031 0.000) 4.646 5.081 ( -1.111 3.831 0.000) 3.989 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 5.668 5.586 0.000) 7.958 0.862 ( 0.625 5.712 0.000) 5.746 0.950 ( -0.732 -0.622 0.000) 0.961 0.956 ( 1.492 4.463 0.000) 4.706 1.000 ( -1.147 -0.195 0.000) 1.163 1.024 ( -1.844 -0.145 0.000) 1.850 1.136 ( 1.263 1.527 0.000) 1.981 1.168 ( -1.486 0.352 0.000) 1.527 1.212 ( -0.691 0.100 0.000) 0.698 1.283 ( -4.337 2.039 0.000) 4.792 1.353 ( -1.289 2.056 0.000) 2.426 1.400 ( -1.552 0.062 0.000) 1.553 1.454 ( 1.729 -4.410 0.000) 4.737 1.471 ( -0.296 2.141 0.000) 2.161 1.523 ( 0.823 0.618 0.000) 1.029 1.588 ( 2.085 0.798 0.000) 2.233 1.694 ( 2.869 4.183 0.000) 5.073 1.762 ( -2.383 1.324 0.000) 2.726 1.783 ( 0.279 1.015 0.000) 1.053 1.876 ( -0.679 -2.745 0.000) 2.828 2.269 ( 1.247 10.857 0.000) 10.928 2.397 ( -3.992 10.929 0.000) 11.635 2.616 ( 7.430 1.196 0.000) 7.526 2.892 ( -0.727 4.504 0.000) 4.563 2.893 ( -5.417 3.024 0.000) 6.203 3.006 ( -5.479 -1.748 0.000) 5.751 3.232 ( 0.343 3.180 0.000) 3.198 3.253 ( -1.290 1.851 0.000) 2.256 4.216 ( 1.004 -2.514 0.000) 2.707 4.240 ( -0.513 -1.925 0.000) 1.993 4.321 ( 1.019 1.712 0.000) 1.992 4.404 ( -3.291 1.367 0.000) 3.563 4.693 ( 4.868 4.390 0.000) 6.556 4.880 ( -3.656 4.273 0.000) 5.624 4.936 ( 2.403 0.532 0.000) 2.461 5.044 ( -2.364 2.451 0.000) 3.406 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -2.854 3.258 0.000) 4.331 0.848 ( 2.854 3.258 0.000) 4.331 0.957 ( -0.841 0.714 0.000) 1.104 0.957 ( 0.841 0.714 0.000) 1.104 0.995 ( -0.429 2.329 0.000) 2.369 0.995 ( 0.429 2.329 0.000) 2.369 1.153 ( -0.152 4.745 0.000) 4.748 1.153 ( 0.152 4.745 0.000) 4.748 1.213 ( -1.653 -1.817 0.000) 2.457 1.213 ( 1.653 -1.817 0.000) 2.457 1.356 ( -1.598 1.120 0.000) 1.951 1.356 ( 1.598 1.120 0.000) 1.951 1.465 ( -0.096 -0.522 0.000) 0.531 1.465 ( 0.096 -0.522 0.000) 0.531 1.588 ( -2.972 0.185 0.000) 2.977 1.588 ( 2.972 0.185 0.000) 2.977 1.715 ( -1.593 0.698 0.000) 1.739 1.715 ( 1.593 0.698 0.000) 1.739 1.836 ( -3.087 -0.253 0.000) 3.098 1.836 ( 3.087 -0.253 0.000) 3.098 2.317 ( -3.362 12.099 0.000) 12.558 2.317 ( 3.362 12.099 0.000) 12.558 2.767 ( -6.977 0.845 0.000) 7.028 2.767 ( 6.977 0.845 0.000) 7.028 2.910 ( -2.873 1.781 0.000) 3.380 2.910 ( 2.873 1.781 0.000) 3.380 3.238 ( -0.389 2.366 0.000) 2.398 3.238 ( 0.389 2.366 0.000) 2.398 4.232 ( -0.472 -2.471 0.000) 2.516 4.232 ( 0.472 -2.471 0.000) 2.516 4.349 ( -1.929 2.337 0.000) 3.030 4.349 ( 1.929 2.337 0.000) 3.030 4.793 ( -4.705 4.287 0.000) 6.365 4.793 ( 4.705 4.287 0.000) 6.365 4.990 ( -2.765 1.302 0.000) 3.056 4.990 ( 2.765 1.302 0.000) 3.056 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 5.849 0.000) 5.849 0.904 ( 0.000 -0.439 0.000) 0.439 0.935 ( 0.000 -2.301 0.000) 2.301 0.961 ( 0.000 -3.219 0.000) 3.219 1.043 ( 0.000 -2.386 0.000) 2.386 1.086 ( 0.000 -1.644 0.000) 1.644 1.096 ( 0.000 -1.111 0.000) 1.111 1.124 ( 0.000 8.557 0.000) 8.557 1.184 ( 0.000 -1.854 0.000) 1.854 1.365 ( 0.000 -2.067 0.000) 2.067 1.392 ( 0.000 -2.503 0.000) 2.503 1.411 ( 0.000 2.603 0.000) 2.603 1.460 ( 0.000 -1.662 0.000) 1.662 1.557 ( 0.000 2.216 0.000) 2.216 1.563 ( 0.000 6.069 0.000) 6.069 1.608 ( 0.000 3.019 0.000) 3.019 1.752 ( 0.000 -5.347 0.000) 5.347 1.755 ( 0.000 6.843 0.000) 6.843 1.837 ( 0.000 -0.489 0.000) 0.489 1.847 ( 0.000 -0.093 0.000) 0.093 2.418 ( 0.000 8.348 0.000) 8.348 2.554 ( 0.000 7.016 0.000) 7.016 2.639 ( 0.000 6.879 0.000) 6.879 3.006 ( 0.000 -5.312 0.000) 5.312 3.063 ( 0.000 5.481 0.000) 5.481 3.151 ( 0.000 5.496 0.000) 5.496 3.268 ( 0.000 0.306 0.000) 0.306 3.358 ( 0.000 0.888 0.000) 0.888 4.188 ( 0.000 2.059 0.000) 2.059 4.228 ( 0.000 -1.295 0.000) 1.295 4.295 ( 0.000 -0.705 0.000) 0.705 4.441 ( 0.000 -3.718 0.000) 3.718 4.672 ( 0.000 5.222 0.000) 5.222 4.870 ( 0.000 -1.062 0.000) 1.062 5.045 ( 0.000 4.015 0.000) 4.015 5.155 ( 0.000 1.756 0.000) 1.756 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 2.184 5.446 0.000) 5.867 0.902 ( -0.265 -0.994 0.000) 1.029 0.937 ( 0.121 -1.778 0.000) 1.782 0.945 ( -1.065 -3.151 0.000) 3.326 1.026 ( -1.313 -1.798 0.000) 2.226 1.099 ( 1.474 -1.251 0.000) 1.934 1.108 ( 1.241 4.902 0.000) 5.057 1.134 ( 0.644 3.228 0.000) 3.291 1.230 ( 3.913 -1.063 0.000) 4.055 1.373 ( 0.528 -1.182 0.000) 1.294 1.379 ( -2.848 0.469 0.000) 2.886 1.391 ( -0.297 -0.527 0.000) 0.605 1.442 ( -1.382 -0.467 0.000) 1.459 1.536 ( -2.369 3.734 0.000) 4.422 1.550 ( -0.516 2.197 0.000) 2.257 1.604 ( -0.269 3.157 0.000) 3.168 1.753 ( -0.292 4.276 0.000) 4.286 1.772 ( 1.572 -4.536 0.000) 4.801 1.825 ( -1.249 -0.594 0.000) 1.383 1.834 ( -0.994 0.798 0.000) 1.274 2.434 ( 1.580 8.948 0.000) 9.086 2.580 ( 2.458 5.548 0.000) 6.068 2.628 ( -1.124 7.372 0.000) 7.457 2.975 ( -3.066 -4.453 0.000) 5.407 3.036 ( -2.312 5.398 0.000) 5.873 3.122 ( -2.764 5.039 0.000) 5.747 3.270 ( 0.068 0.188 0.000) 0.200 3.328 ( -2.441 0.972 0.000) 2.627 4.191 ( 0.326 1.754 0.000) 1.784 4.221 ( -0.517 -0.947 0.000) 1.079 4.306 ( 0.973 -0.826 0.000) 1.276 4.427 ( -1.249 -3.208 0.000) 3.443 4.702 ( 2.768 4.862 0.000) 5.595 4.888 ( 1.709 -0.954 0.000) 1.957 5.022 ( -2.185 3.980 0.000) 4.541 5.134 ( -2.001 1.441 0.000) 2.466 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 2.455 3.208 0.000) 4.039 0.889 ( -0.904 -1.343 0.000) 1.619 0.934 ( 0.050 -2.395 0.000) 2.395 0.941 ( 0.410 -0.933 0.000) 1.019 1.007 ( 0.049 0.163 0.000) 0.171 1.118 ( -1.389 5.807 0.000) 5.971 1.148 ( 3.100 -0.581 0.000) 3.154 1.168 ( 3.282 2.831 0.000) 4.334 1.271 ( -2.202 2.806 0.000) 3.566 1.349 ( -3.493 3.471 0.000) 4.925 1.364 ( 3.656 -4.141 0.000) 5.524 1.385 ( -0.155 1.786 0.000) 1.793 1.409 ( -1.647 0.654 0.000) 1.772 1.488 ( -1.908 0.192 0.000) 1.917 1.548 ( 0.597 1.613 0.000) 1.720 1.601 ( -0.136 0.327 0.000) 0.354 1.733 ( -1.441 0.706 0.000) 1.604 1.778 ( -2.133 0.117 0.000) 2.136 1.809 ( 0.830 -3.513 0.000) 3.610 1.821 ( -0.080 1.395 0.000) 1.397 2.480 ( 2.746 9.852 0.000) 10.227 2.593 ( -2.193 8.647 0.000) 8.920 2.651 ( 4.405 2.394 0.000) 5.014 2.883 ( -5.703 -2.773 0.000) 6.341 2.990 ( -1.548 5.295 0.000) 5.516 3.048 ( -3.867 4.960 0.000) 6.290 3.269 ( -0.110 -0.042 0.000) 0.118 3.285 ( -1.409 0.534 0.000) 1.507 4.200 ( 0.455 1.010 0.000) 1.108 4.212 ( -0.308 -0.331 0.000) 0.452 4.330 ( 1.215 -0.987 0.000) 1.565 4.394 ( -1.858 -2.100 0.000) 2.804 4.778 ( 4.424 4.200 0.000) 6.100 4.936 ( 2.922 -0.601 0.000) 2.983 4.960 ( -3.722 3.827 0.000) 5.339 5.077 ( -3.371 0.747 0.000) 3.453 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -0.976 0.052 0.000) 0.977 0.871 ( 0.976 0.052 0.000) 0.977 0.941 ( -0.441 -2.116 0.000) 2.162 0.941 ( 0.441 -2.116 0.000) 2.162 1.054 ( -3.970 3.579 0.000) 5.345 1.054 ( 3.970 3.579 0.000) 5.345 1.213 ( -2.978 0.896 0.000) 3.109 1.213 ( 2.978 0.896 0.000) 3.109 1.256 ( -4.901 4.657 0.000) 6.761 1.256 ( 4.901 4.657 0.000) 6.761 1.384 ( -0.408 2.340 0.000) 2.375 1.384 ( 0.408 2.340 0.000) 2.375 1.445 ( -2.933 -1.545 0.000) 3.315 1.445 ( 2.933 -1.545 0.000) 3.315 1.579 ( -2.028 -1.221 0.000) 2.367 1.579 ( 2.028 -1.221 0.000) 2.367 1.731 ( -1.664 1.039 0.000) 1.961 1.731 ( 1.664 1.039 0.000) 1.961 1.821 ( -0.180 -1.356 0.000) 1.368 1.821 ( 0.180 -1.356 0.000) 1.368 2.540 ( -2.914 9.833 0.000) 10.256 2.540 ( 2.914 9.833 0.000) 10.256 2.759 ( -5.923 -0.636 0.000) 5.957 2.759 ( 5.923 -0.636 0.000) 5.957 2.988 ( -1.520 5.206 0.000) 5.423 2.988 ( 1.520 5.206 0.000) 5.423 3.269 ( -0.236 0.006 0.000) 0.236 3.269 ( 0.236 0.006 0.000) 0.236 4.207 ( -0.248 0.255 0.000) 0.355 4.207 ( 0.248 0.255 0.000) 0.355 4.358 ( -1.570 -1.261 0.000) 2.013 4.358 ( 1.570 -1.261 0.000) 2.013 4.873 ( -4.610 3.802 0.000) 5.976 4.873 ( 4.610 3.802 0.000) 5.976 5.004 ( -3.580 0.002 0.000) 3.580 5.004 ( 3.580 0.002 0.000) 3.580 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 3.090 0.000) 3.090 0.879 ( 0.000 -0.788 0.000) 0.788 0.894 ( 0.000 -1.904 0.000) 1.904 0.895 ( 0.000 -2.442 0.000) 2.442 1.021 ( 0.000 0.374 0.000) 0.374 1.049 ( 0.000 -1.976 0.000) 1.976 1.108 ( 0.000 1.372 0.000) 1.372 1.138 ( 0.000 -1.661 0.000) 1.661 1.305 ( 0.000 7.378 0.000) 7.378 1.338 ( 0.000 -0.448 0.000) 0.448 1.350 ( 0.000 -1.569 0.000) 1.569 1.400 ( 0.000 -2.624 0.000) 2.624 1.463 ( 0.000 2.338 0.000) 2.338 1.550 ( 0.000 -4.807 0.000) 4.807 1.663 ( 0.000 3.384 0.000) 3.384 1.669 ( 0.000 2.465 0.000) 2.465 1.726 ( 0.000 3.567 0.000) 3.567 1.802 ( 0.000 -3.095 0.000) 3.095 1.810 ( 0.000 0.203 0.000) 0.203 1.823 ( 0.000 -1.602 0.000) 1.602 2.580 ( 0.000 6.641 0.000) 6.641 2.639 ( 0.000 0.932 0.000) 0.932 2.766 ( 0.000 6.206 0.000) 6.206 2.889 ( 0.000 -6.253 0.000) 6.253 3.158 ( 0.000 4.282 0.000) 4.282 3.235 ( 0.000 -3.263 0.000) 3.263 3.263 ( 0.000 5.413 0.000) 5.413 3.345 ( 0.000 -2.505 0.000) 2.505 4.228 ( 0.000 1.206 0.000) 1.206 4.258 ( 0.000 4.659 0.000) 4.659 4.264 ( 0.000 -2.115 0.000) 2.115 4.355 ( 0.000 -4.831 0.000) 4.831 4.767 ( 0.000 4.196 0.000) 4.196 4.834 ( 0.000 -2.600 0.000) 2.600 5.118 ( 0.000 3.131 0.000) 3.131 5.161 ( 0.000 -1.085 0.000) 1.085 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 1.178 2.664 0.000) 2.913 0.874 ( -0.384 -0.777 0.000) 0.867 0.888 ( -0.470 -2.137 0.000) 2.188 0.903 ( 0.676 -1.705 0.000) 1.834 1.021 ( 0.227 1.310 0.000) 1.329 1.062 ( 1.414 -2.340 0.000) 2.734 1.143 ( 3.090 1.734 0.000) 3.543 1.177 ( 3.386 -1.518 0.000) 3.711 1.291 ( -1.268 5.375 0.000) 5.522 1.359 ( 1.860 -0.104 0.000) 1.863 1.362 ( -3.313 -2.113 0.000) 3.929 1.370 ( 1.829 -1.127 0.000) 2.148 1.462 ( -0.062 3.340 0.000) 3.341 1.553 ( 0.067 -3.831 0.000) 3.832 1.612 ( -3.984 3.547 0.000) 5.334 1.651 ( -2.463 0.422 0.000) 2.499 1.736 ( 0.905 2.083 0.000) 2.271 1.789 ( -1.346 1.365 0.000) 1.917 1.794 ( -0.785 -2.600 0.000) 2.716 1.827 ( -0.172 -1.682 0.000) 1.691 2.594 ( 1.355 6.244 0.000) 6.390 2.651 ( 1.105 0.723 0.000) 1.320 2.758 ( -0.788 6.071 0.000) 6.122 2.873 ( -1.647 -5.596 0.000) 5.833 3.137 ( -1.726 5.040 0.000) 5.327 3.230 ( -0.461 -3.899 0.000) 3.926 3.231 ( -2.935 5.383 0.000) 6.131 3.314 ( -2.704 -2.595 0.000) 3.748 4.228 ( 0.100 1.578 0.000) 1.581 4.256 ( -0.197 4.422 0.000) 4.426 4.272 ( 0.650 -2.393 0.000) 2.479 4.349 ( -0.618 -4.589 0.000) 4.631 4.790 ( 2.250 3.964 0.000) 4.558 4.854 ( 1.926 -2.473 0.000) 3.135 5.093 ( -2.317 3.071 0.000) 3.848 5.137 ( -2.323 -1.159 0.000) 2.596 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.013 -0.256 0.000) 0.256 0.880 ( 0.155 1.470 0.000) 1.479 0.886 ( 0.325 -1.929 0.000) 1.956 0.909 ( -0.214 -1.707 0.000) 1.720 1.049 ( 2.831 3.267 0.000) 4.323 1.112 ( 3.406 -2.797 0.000) 4.407 1.201 ( -0.922 3.403 0.000) 3.526 1.236 ( 3.180 2.055 0.000) 3.786 1.281 ( -3.269 -1.455 0.000) 3.578 1.302 ( 3.615 -1.909 0.000) 4.088 1.395 ( 0.671 1.473 0.000) 1.618 1.412 ( 1.900 0.071 0.000) 1.901 1.461 ( -0.050 4.728 0.000) 4.728 1.515 ( -4.902 2.976 0.000) 5.735 1.548 ( -0.565 -2.630 0.000) 2.690 1.579 ( -3.902 -2.670 0.000) 4.728 1.759 ( 1.245 -0.426 0.000) 1.316 1.764 ( -0.986 2.503 0.000) 2.690 1.773 ( -1.103 -1.024 0.000) 1.505 1.813 ( -1.065 -1.959 0.000) 2.230 2.633 ( 2.376 5.329 0.000) 5.835 2.685 ( 2.217 0.046 0.000) 2.217 2.732 ( -1.796 5.512 0.000) 5.797 2.819 ( -3.447 -3.625 0.000) 5.003 3.104 ( -1.042 6.275 0.000) 6.360 3.160 ( -3.486 5.826 0.000) 6.789 3.220 ( -0.314 -4.728 0.000) 4.738 3.256 ( -2.408 -3.456 0.000) 4.212 4.233 ( 0.360 2.287 0.000) 2.316 4.251 ( -0.357 3.769 0.000) 3.786 4.288 ( 0.923 -2.873 0.000) 3.017 4.331 ( -1.036 -3.975 0.000) 4.108 4.855 ( 3.848 3.429 0.000) 5.154 4.910 ( 3.364 -2.102 0.000) 3.967 5.028 ( -3.872 2.939 0.000) 4.861 5.071 ( -3.831 -1.337 0.000) 4.058 ======================= Grid point 38 (24/96) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.435 0.571 0.000) 0.717 0.875 ( 0.435 0.571 0.000) 0.717 0.898 ( -0.731 -1.823 0.000) 1.965 0.898 ( 0.731 -1.823 0.000) 1.965 1.128 ( -4.395 3.689 0.000) 5.738 1.128 ( 4.395 3.689 0.000) 5.738 1.192 ( -4.133 -2.564 0.000) 4.863 1.192 ( 4.133 -2.564 0.000) 4.863 1.342 ( -5.059 3.761 0.000) 6.304 1.342 ( 5.059 3.761 0.000) 6.304 1.404 ( -4.369 -2.535 0.000) 5.052 1.404 ( 4.369 -2.535 0.000) 5.052 1.457 ( -0.117 4.424 0.000) 4.426 1.457 ( 0.117 4.424 0.000) 4.426 1.536 ( -0.066 -3.166 0.000) 3.167 1.536 ( 0.066 -3.166 0.000) 3.167 1.755 ( -0.272 1.406 0.000) 1.432 1.755 ( 0.272 1.406 0.000) 1.432 1.788 ( -1.352 -1.852 0.000) 2.293 1.788 ( 1.352 -1.852 0.000) 2.293 2.686 ( -2.578 4.911 0.000) 5.546 2.686 ( 2.578 4.911 0.000) 5.546 2.744 ( -3.527 -1.356 0.000) 3.779 2.744 ( 3.527 -1.356 0.000) 3.779 3.107 ( -1.399 6.558 0.000) 6.706 3.107 ( 1.399 6.558 0.000) 6.706 3.223 ( -0.788 -4.579 0.000) 4.646 3.223 ( 0.788 -4.579 0.000) 4.646 4.242 ( -0.472 2.988 0.000) 3.025 4.242 ( 0.472 2.988 0.000) 3.025 4.309 ( -1.075 -3.339 0.000) 3.508 4.309 ( 1.075 -3.339 0.000) 3.508 4.941 ( -4.406 2.991 0.000) 5.325 4.941 ( 4.406 2.991 0.000) 5.325 4.988 ( -4.102 -1.646 0.000) 4.420 4.988 ( 4.102 -1.646 0.000) 4.420 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 10.602) 10.602 0.288 ( 0.000 0.000 14.646) 14.646 0.520 ( 0.000 0.000 26.072) 26.072 0.695 ( 0.000 0.000 3.823) 3.823 0.938 ( 0.000 0.000 2.447) 2.447 0.980 ( 0.000 0.000 -2.728) 2.728 1.116 ( 0.000 0.000 4.679) 4.679 1.117 ( 0.000 0.000 1.877) 1.877 1.275 ( 0.000 0.000 -1.832) 1.832 1.281 ( 0.000 0.000 0.785) 0.785 1.327 ( 0.000 0.000 -3.342) 3.342 1.407 ( 0.000 0.000 -6.316) 6.316 1.516 ( 0.000 0.000 -3.397) 3.397 1.532 ( 0.000 0.000 1.677) 1.677 1.587 ( 0.000 0.000 0.178) 0.178 1.633 ( 0.000 0.000 -1.554) 1.554 1.639 ( 0.000 0.000 -2.249) 2.249 1.706 ( 0.000 0.000 4.607) 4.607 1.755 ( 0.000 0.000 2.735) 2.735 1.840 ( 0.000 0.000 -1.984) 1.984 1.967 ( 0.000 0.000 4.469) 4.469 2.124 ( 0.000 0.000 2.628) 2.628 2.157 ( 0.000 0.000 -0.430) 0.430 2.708 ( 0.000 0.000 -1.268) 1.268 2.907 ( 0.000 0.000 -6.468) 6.468 2.983 ( 0.000 0.000 -3.386) 3.386 3.133 ( 0.000 0.000 1.546) 1.546 3.406 ( 0.000 0.000 -1.844) 1.844 3.712 ( 0.000 0.000 4.294) 4.294 4.166 ( 0.000 0.000 1.308) 1.308 4.363 ( 0.000 0.000 -2.536) 2.536 4.447 ( 0.000 0.000 -2.288) 2.288 4.747 ( 0.000 0.000 0.464) 0.464 4.819 ( 0.000 0.000 -0.678) 0.678 4.878 ( 0.000 0.000 0.660) 0.660 4.885 ( 0.000 0.000 0.819) 0.819 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 9.297 0.000 4.956) 10.536 0.376 ( 7.092 0.000 10.096) 12.338 0.698 ( 0.052 0.000 3.926) 3.926 0.747 ( 17.005 0.000 17.660) 24.516 0.933 ( -0.403 0.000 1.547) 1.599 0.981 ( 0.008 0.000 -2.678) 2.678 1.084 ( -3.920 0.000 2.134) 4.464 1.141 ( 2.317 0.000 3.263) 4.002 1.192 ( -1.308 0.000 -2.679) 2.981 1.277 ( -0.154 0.000 0.294) 0.332 1.322 ( -0.560 0.000 -3.707) 3.749 1.423 ( 1.447 0.000 -5.591) 5.775 1.500 ( -2.119 0.000 -2.431) 3.224 1.520 ( -1.191 0.000 -0.138) 1.199 1.563 ( -0.651 0.000 -0.183) 0.676 1.611 ( -1.906 0.000 -1.602) 2.490 1.720 ( 1.229 0.000 4.423) 4.590 1.760 ( -2.326 0.000 1.224) 2.629 1.766 ( 0.868 0.000 2.715) 2.850 1.769 ( 3.516 0.000 2.745) 4.461 1.890 ( 0.178 0.000 1.564) 1.574 2.087 ( -6.665 0.000 0.418) 6.678 2.383 ( 5.427 0.000 -6.696) 8.620 2.760 ( 3.065 0.000 -3.117) 4.371 2.823 ( -5.093 0.000 -2.358) 5.612 3.080 ( 2.871 0.000 -2.121) 3.569 3.247 ( 7.490 0.000 -11.015) 13.320 3.408 ( 0.109 0.000 -2.510) 2.513 3.742 ( 2.886 0.000 4.007) 4.938 4.129 ( -3.313 0.000 1.251) 3.541 4.384 ( 1.665 0.000 -2.410) 2.929 4.449 ( 0.143 0.000 -2.339) 2.344 4.579 ( -7.912 0.000 7.873) 11.162 4.744 ( -4.582 0.000 0.013) 4.582 4.887 ( 0.367 0.000 0.816) 0.895 4.922 ( 1.546 0.000 0.755) 1.721 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 12.381 0.000 0.770) 12.405 0.525 ( 6.655 0.000 5.844) 8.857 0.687 ( -1.324 0.000 4.034) 4.246 0.899 ( -4.162 0.000 -0.381) 4.180 0.969 ( -1.199 0.000 -0.923) 1.513 0.994 ( -2.594 0.000 1.196) 2.856 1.126 ( 17.925 0.000 8.439) 19.812 1.202 ( 3.243 0.000 0.282) 3.256 1.206 ( 1.757 0.000 -2.698) 3.220 1.265 ( -0.707 0.000 0.025) 0.708 1.303 ( -1.342 0.000 -3.675) 3.912 1.460 ( -1.322 0.000 -0.891) 1.594 1.462 ( 2.201 0.000 -4.354) 4.879 1.490 ( -1.625 0.000 -0.351) 1.662 1.558 ( 0.077 0.000 0.569) 0.574 1.564 ( -2.542 0.000 -2.138) 3.321 1.689 ( -2.703 0.000 6.137) 6.706 1.750 ( 1.531 0.000 3.990) 4.273 1.780 ( 0.302 0.000 2.954) 2.970 1.851 ( 1.459 0.000 -1.069) 1.809 1.894 ( -9.927 0.000 3.101) 10.400 1.900 ( -0.241 0.000 0.913) 0.944 2.438 ( 2.286 0.000 -2.298) 3.242 2.646 ( -7.651 0.000 -2.049) 7.920 2.897 ( 6.034 0.000 -1.287) 6.170 3.085 ( -1.917 0.000 -0.865) 2.104 3.331 ( 1.858 0.000 -7.413) 7.643 3.398 ( -1.338 0.000 -3.890) 4.114 3.824 ( 4.877 0.000 3.247) 5.860 4.042 ( -4.928 0.000 1.556) 5.168 4.419 ( 1.529 0.000 -2.407) 2.852 4.450 ( -0.085 0.000 -2.436) 2.438 4.509 ( 0.137 0.000 3.788) 3.790 4.643 ( -4.933 0.000 0.349) 4.946 4.900 ( 0.929 0.000 0.307) 0.978 4.935 ( -0.134 0.000 0.342) 0.368 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -3.905 0.000 4.319) 5.822 0.635 ( 3.905 0.000 4.319) 5.822 0.739 ( -10.197 0.000 0.659) 10.218 0.739 ( 10.197 0.000 0.659) 10.218 0.967 ( -0.783 0.000 -0.539) 0.950 0.967 ( 0.783 0.000 -0.539) 0.950 1.234 ( -1.349 0.000 -1.560) 2.063 1.234 ( 1.349 0.000 -1.560) 2.063 1.263 ( -2.550 0.000 -2.343) 3.463 1.263 ( 2.550 0.000 -2.343) 3.463 1.445 ( -2.987 0.000 0.278) 3.000 1.445 ( 2.987 0.000 0.278) 3.000 1.492 ( -8.083 0.000 0.337) 8.090 1.492 ( 8.083 0.000 0.337) 8.090 1.511 ( -2.553 0.000 -3.132) 4.040 1.511 ( 2.553 0.000 -3.132) 4.040 1.678 ( -4.177 0.000 7.980) 9.007 1.678 ( 4.177 0.000 7.980) 9.007 1.775 ( -0.808 0.000 3.434) 3.528 1.775 ( 0.808 0.000 3.434) 3.528 1.895 ( -0.915 0.000 -0.187) 0.934 1.895 ( 0.915 0.000 -0.187) 0.934 2.512 ( -5.133 0.000 -1.087) 5.247 2.512 ( 5.133 0.000 -1.087) 5.247 3.012 ( -4.888 0.000 -1.114) 5.014 3.012 ( 4.888 0.000 -1.114) 5.014 3.364 ( -1.645 0.000 -4.726) 5.005 3.364 ( 1.645 0.000 -4.726) 5.005 3.933 ( -5.512 0.000 2.308) 5.976 3.933 ( 5.512 0.000 2.308) 5.976 4.442 ( -0.757 0.000 -2.468) 2.581 4.442 ( 0.757 0.000 -2.468) 2.581 4.553 ( -3.587 0.000 1.131) 3.761 4.553 ( 3.587 0.000 1.131) 3.761 4.922 ( -1.014 0.000 0.074) 1.016 4.922 ( 1.014 0.000 0.074) 1.016 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 7.763 4.256) 8.853 0.294 ( 0.000 8.045 7.165) 10.773 0.715 ( 0.000 2.019 3.937) 4.424 0.811 ( 0.000 20.026 18.403) 27.197 0.975 ( 0.000 3.696 0.330) 3.711 0.977 ( 0.000 -0.079 -2.434) 2.436 1.132 ( 0.000 1.879 1.136) 2.196 1.206 ( 0.000 -3.754 -1.379) 3.999 1.209 ( 0.000 6.020 2.703) 6.599 1.264 ( 0.000 -1.084 0.320) 1.130 1.367 ( 0.000 -1.835 -4.684) 5.030 1.389 ( 0.000 -1.746 2.629) 3.156 1.508 ( 0.000 -0.747 -0.651) 0.991 1.523 ( 0.000 0.181 -2.168) 2.175 1.591 ( 0.000 -2.055 -1.469) 2.526 1.606 ( 0.000 1.839 0.324) 1.867 1.634 ( 0.000 -5.337 4.433) 6.938 1.638 ( 0.000 1.231 -2.320) 2.626 1.693 ( 0.000 -1.529 0.029) 1.529 1.880 ( 0.000 2.457 -1.942) 3.132 2.089 ( 0.000 6.064 2.200) 6.451 2.164 ( 0.000 3.644 1.962) 4.138 2.209 ( 0.000 4.817 -0.212) 4.821 2.725 ( 0.000 2.467 -1.509) 2.892 2.932 ( 0.000 2.419 -6.413) 6.854 3.007 ( 0.000 2.488 -3.541) 4.328 3.076 ( 0.000 -1.922 3.343) 3.856 3.391 ( 0.000 -1.464 -1.610) 2.176 4.094 ( 0.000 17.985 -11.841) 21.533 4.192 ( 0.000 2.360 1.096) 2.602 4.350 ( 0.000 -1.413 -2.232) 2.641 4.379 ( 0.000 -5.307 -0.819) 5.370 4.728 ( 0.000 -5.564 5.800) 8.038 4.819 ( 0.000 5.397 -1.082) 5.504 4.884 ( 0.000 0.444 0.349) 0.565 4.884 ( 0.000 1.093 0.946) 1.446 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 8.168 7.906 0.399) 11.374 0.395 ( 8.134 4.274 6.856) 11.464 0.718 ( 0.430 2.320 3.738) 4.421 0.920 ( 7.985 12.206 11.407) 18.517 0.971 ( -0.301 3.627 -0.067) 3.641 0.983 ( 1.358 1.867 -0.141) 2.313 1.099 ( -5.072 0.418 1.074) 5.201 1.142 ( -1.744 -0.928 -0.126) 1.979 1.207 ( -0.737 -1.107 -0.048) 1.331 1.238 ( 1.276 3.866 2.606) 4.834 1.353 ( -0.056 -2.009 -1.967) 2.812 1.417 ( 1.358 0.402 0.458) 1.488 1.489 ( -1.156 -1.168 -0.617) 1.755 1.514 ( -1.230 0.392 -1.779) 2.198 1.568 ( -1.347 -1.357 -0.336) 1.941 1.593 ( -2.273 -0.940 -0.239) 2.471 1.636 ( -0.701 -2.321 1.490) 2.845 1.697 ( 2.555 -2.379 0.059) 3.492 1.754 ( 5.318 -1.562 -0.856) 5.609 1.884 ( 0.187 3.114 -1.242) 3.358 1.970 ( -3.856 7.490 4.496) 9.549 2.142 ( -5.323 5.237 0.018) 7.467 2.376 ( 8.202 0.489 -2.336) 8.542 2.753 ( 2.828 0.522 -1.800) 3.392 2.849 ( -5.860 2.626 -2.748) 6.984 3.071 ( 3.543 -0.402 -3.151) 4.758 3.115 ( 3.317 -3.807 -0.630) 5.089 3.369 ( -1.984 -2.642 -1.478) 3.619 4.079 ( -1.414 17.664 -8.179) 19.517 4.164 ( -2.309 3.250 0.996) 4.109 4.364 ( 0.696 -2.468 -1.765) 3.113 4.383 ( 0.450 -4.447 -1.126) 4.610 4.605 ( -5.970 1.336 7.210) 9.456 4.781 ( -3.410 3.535 -0.674) 4.958 4.884 ( 0.657 -0.113 0.432) 0.794 4.934 ( 1.736 1.505 0.343) 2.323 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 8.940 3.608 0.838) 9.676 0.574 ( 8.627 4.642 3.738) 10.486 0.724 ( 0.004 3.408 2.705) 4.351 0.925 ( -4.177 2.567 -0.951) 4.994 0.967 ( -0.542 -1.023 -2.423) 2.685 0.992 ( -3.528 0.543 0.684) 3.635 1.111 ( 3.051 -2.369 0.003) 3.863 1.180 ( -0.234 -2.968 0.328) 2.995 1.186 ( 5.544 2.700 3.656) 7.169 1.312 ( 5.586 4.807 2.414) 7.755 1.357 ( 0.269 -0.211 -0.577) 0.670 1.445 ( 2.152 2.017 0.360) 2.972 1.469 ( -1.016 -0.901 -0.289) 1.388 1.482 ( -1.382 1.746 -1.794) 2.860 1.522 ( -2.527 -4.832 0.051) 5.453 1.569 ( 0.078 0.691 0.087) 0.700 1.616 ( -1.088 -2.808 2.996) 4.248 1.729 ( -0.028 -2.119 1.932) 2.868 1.829 ( 1.651 -0.551 -0.979) 1.997 1.885 ( 0.085 3.764 0.057) 3.766 1.928 ( -0.956 4.620 2.717) 5.445 1.994 ( -7.822 8.313 2.202) 11.625 2.481 ( 3.567 3.986 -1.675) 5.606 2.688 ( -6.811 3.919 -2.122) 8.139 2.877 ( 5.978 -1.855 -0.589) 6.287 3.078 ( -2.166 -0.704 -0.858) 2.434 3.203 ( 3.916 -7.183 -3.895) 9.061 3.319 ( -2.616 -4.990 -1.729) 5.893 4.051 ( -0.687 14.694 -2.072) 14.855 4.110 ( -2.735 5.950 0.893) 6.610 4.372 ( 0.387 -3.766 -1.270) 3.993 4.388 ( -0.080 -4.218 -1.259) 4.403 4.563 ( 1.194 3.795 2.958) 4.958 4.699 ( -4.225 4.418 -0.306) 6.121 4.903 ( 1.165 0.312 -0.011) 1.206 4.947 ( -0.316 1.197 0.002) 1.238 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -2.788 3.067 2.928) 5.074 0.663 ( 2.788 3.067 2.928) 5.074 0.785 ( -7.807 4.136 0.748) 8.867 0.785 ( 7.807 4.136 0.748) 8.867 0.962 ( -0.328 -0.462 -1.928) 2.010 0.962 ( 0.328 -0.462 -1.928) 2.010 1.148 ( -1.554 -4.719 -1.281) 5.131 1.148 ( 1.554 -4.719 -1.281) 5.131 1.299 ( -3.906 1.130 0.656) 4.119 1.299 ( 3.906 1.130 0.656) 4.119 1.436 ( -2.761 -3.707 -1.361) 4.818 1.436 ( 2.761 -3.707 -1.361) 4.818 1.466 ( -0.922 0.810 0.082) 1.230 1.466 ( 0.922 0.810 0.082) 1.230 1.560 ( -3.347 2.899 -0.602) 4.469 1.560 ( 3.347 2.899 -0.602) 4.469 1.642 ( -6.520 -0.649 6.359) 9.131 1.642 ( 6.520 -0.649 6.359) 9.131 1.854 ( -1.981 2.648 0.498) 3.344 1.854 ( 1.981 2.648 0.498) 3.344 1.920 ( -0.727 5.285 1.790) 5.627 1.920 ( 0.727 5.285 1.790) 5.627 2.564 ( -4.972 4.884 -1.116) 7.058 2.564 ( 4.972 4.884 -1.116) 7.058 2.998 ( -5.281 -1.607 -0.844) 5.584 2.998 ( 5.281 -1.607 -0.844) 5.584 3.267 ( -2.580 -6.622 -2.892) 7.672 3.267 ( 2.580 -6.622 -2.892) 7.672 4.062 ( -1.651 9.958 0.438) 10.103 4.062 ( 1.651 9.958 0.438) 10.103 4.382 ( -0.480 -4.223 -1.394) 4.473 4.382 ( 0.480 -4.223 -1.394) 4.473 4.617 ( -3.585 4.659 0.485) 5.899 4.617 ( 3.585 4.659 0.485) 5.899 4.929 ( -1.231 0.752 -0.219) 1.459 4.929 ( 1.231 0.752 -0.219) 1.459 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 8.737 3.465) 9.399 0.505 ( 0.000 14.535 -6.835) 16.061 0.783 ( 0.000 4.848 3.039) 5.722 0.970 ( 0.000 -0.114 -2.842) 2.844 1.058 ( 0.000 3.144 -3.578) 4.762 1.105 ( 0.000 -3.594 -2.675) 4.480 1.124 ( 0.000 -2.354 -4.176) 4.793 1.229 ( 0.000 12.697 10.782) 16.657 1.237 ( 0.000 3.438 4.153) 5.391 1.288 ( 0.000 3.739 0.454) 3.767 1.319 ( 0.000 -3.760 2.036) 4.276 1.409 ( 0.000 3.270 2.273) 3.982 1.477 ( 0.000 -1.850 -1.473) 2.365 1.481 ( 0.000 -4.919 3.859) 6.252 1.555 ( 0.000 -1.918 -0.384) 1.956 1.558 ( 0.000 -0.790 0.087) 0.794 1.633 ( 0.000 -2.740 1.580) 3.163 1.684 ( 0.000 5.765 -0.468) 5.784 1.728 ( 0.000 4.639 -3.472) 5.794 1.900 ( 0.000 -0.833 -1.446) 1.669 2.203 ( 0.000 5.067 1.305) 5.233 2.256 ( 0.000 5.748 0.594) 5.779 2.324 ( 0.000 7.033 -0.681) 7.066 2.809 ( 0.000 5.879 -0.949) 5.955 2.994 ( 0.000 3.400 -5.880) 6.792 3.057 ( 0.000 -0.025 2.579) 2.579 3.080 ( 0.000 4.612 -3.935) 6.062 3.356 ( 0.000 -1.800 -0.949) 2.035 4.242 ( 0.000 2.306 0.182) 2.313 4.268 ( 0.000 -4.900 0.389) 4.915 4.320 ( 0.000 -2.082 -0.983) 2.302 4.333 ( 0.000 8.228 -6.813) 10.683 4.654 ( 0.000 -2.039 6.203) 6.530 4.870 ( 0.000 0.501 -0.714) 0.872 4.905 ( 0.000 1.781 -0.330) 1.812 4.968 ( 0.000 6.042 -0.753) 6.088 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 4.579 7.944 2.033) 9.392 0.567 ( 5.247 11.872 -3.938) 13.564 0.792 ( 0.834 4.987 2.360) 5.580 0.966 ( -0.455 -0.461 -3.528) 3.587 1.042 ( -2.574 -0.335 -2.069) 3.319 1.045 ( -3.341 0.707 -3.089) 4.605 1.129 ( 0.114 -1.176 -2.096) 2.406 1.177 ( -3.438 0.408 2.649) 4.359 1.278 ( 2.820 13.482 9.301) 16.620 1.284 ( -0.021 2.178 -1.035) 2.412 1.316 ( 0.054 -3.621 1.893) 4.086 1.434 ( 1.392 2.681 4.252) 5.216 1.469 ( -0.757 -2.978 0.649) 3.140 1.487 ( 1.107 -1.102 1.497) 2.164 1.525 ( -1.752 -0.766 -1.245) 2.282 1.584 ( 1.133 -1.416 1.159) 2.152 1.617 ( -1.361 -1.148 1.589) 2.386 1.711 ( 0.038 3.217 -3.184) 4.526 1.739 ( 2.810 1.669 -0.880) 3.384 1.907 ( 0.490 -0.581 -1.300) 1.506 2.121 ( -3.290 7.456 1.810) 8.348 2.281 ( -3.259 8.613 -0.316) 9.214 2.407 ( 8.343 2.287 -0.388) 8.660 2.806 ( -0.005 4.734 -0.824) 4.805 2.917 ( -5.338 3.847 -2.366) 6.993 3.083 ( 0.572 -0.088 -0.452) 0.734 3.103 ( 1.965 3.017 -3.627) 5.111 3.315 ( -3.558 -2.351 -0.768) 4.334 4.230 ( -0.909 3.074 -0.223) 3.214 4.274 ( 0.527 -4.652 0.146) 4.684 4.311 ( -0.263 2.637 -1.797) 3.202 4.345 ( -0.245 3.441 -4.431) 5.615 4.625 ( -1.483 0.923 5.721) 5.982 4.857 ( -2.749 3.574 -0.861) 4.590 4.886 ( 0.705 0.373 -0.152) 0.812 4.987 ( 0.663 3.735 -0.807) 3.878 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 6.623 6.011 0.322) 8.949 0.703 ( 7.384 8.147 0.472) 11.005 0.808 ( 0.623 4.635 -0.197) 4.681 0.948 ( -1.348 -1.200 -4.413) 4.768 0.974 ( -2.005 -1.387 -0.631) 2.519 0.993 ( -3.644 3.753 -2.525) 5.809 1.107 ( -1.616 -1.413 0.566) 2.220 1.132 ( -1.622 2.985 1.117) 3.576 1.274 ( 0.335 0.391 0.169) 0.542 1.311 ( 0.441 -3.127 0.984) 3.307 1.335 ( 0.753 0.474 3.421) 3.535 1.425 ( -3.339 -2.662 0.035) 4.271 1.456 ( 0.807 0.269 2.156) 2.318 1.514 ( 0.257 0.967 0.072) 1.003 1.552 ( 1.188 -1.273 2.951) 3.427 1.566 ( 1.779 3.894 1.846) 4.662 1.614 ( 0.968 3.459 0.627) 3.646 1.716 ( 0.395 0.735 -1.018) 1.317 1.793 ( 2.182 -1.679 -0.372) 2.778 1.905 ( -1.196 -0.586 -0.693) 1.501 2.083 ( -0.517 9.142 1.900) 9.352 2.187 ( -5.253 10.857 1.209) 12.121 2.564 ( 6.477 3.503 -1.374) 7.491 2.782 ( -4.676 5.058 -2.068) 7.192 2.853 ( 2.184 0.623 0.807) 2.410 3.053 ( -3.736 -1.940 -0.445) 4.233 3.147 ( 2.136 0.798 -3.245) 3.966 3.238 ( -3.200 -2.283 -1.169) 4.101 4.219 ( 0.069 4.738 -0.182) 4.742 4.284 ( -0.733 0.220 -1.357) 1.558 4.295 ( -0.833 4.167 -0.961) 4.357 4.321 ( -0.898 -2.376 -0.351) 2.564 4.637 ( 2.576 3.582 2.477) 5.059 4.788 ( -3.699 4.390 -0.484) 5.761 4.913 ( 1.671 0.668 -0.636) 1.909 4.982 ( -1.070 2.263 -0.851) 2.644 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.468 5.214 0.592) 6.290 0.750 ( 3.468 5.214 0.592) 6.290 0.884 ( -5.988 5.553 0.538) 8.184 0.884 ( 5.988 5.553 0.538) 8.184 0.944 ( -0.806 -1.353 -4.710) 4.967 0.944 ( 0.806 -1.353 -4.710) 4.967 1.098 ( -0.824 0.273 0.959) 1.293 1.098 ( 0.824 0.273 0.959) 1.293 1.301 ( -1.607 -2.777 0.981) 3.355 1.301 ( 1.607 -2.777 0.981) 3.355 1.360 ( -2.406 -1.562 1.235) 3.123 1.360 ( 2.406 -1.562 1.235) 3.123 1.482 ( -1.903 0.508 0.866) 2.152 1.482 ( 1.903 0.508 0.866) 2.152 1.572 ( -1.562 -0.032 0.005) 1.562 1.572 ( 1.562 -0.032 0.005) 1.562 1.693 ( -3.406 3.008 1.587) 4.813 1.693 ( 3.406 3.008 1.587) 4.813 1.850 ( -3.540 -0.889 0.232) 3.657 1.850 ( 3.540 -0.889 0.232) 3.657 2.101 ( -2.512 11.095 1.942) 11.540 2.101 ( 2.512 11.095 1.942) 11.540 2.678 ( -5.024 5.780 -1.449) 7.794 2.678 ( 5.024 5.780 -1.449) 7.794 2.947 ( -5.773 -3.038 0.382) 6.535 2.947 ( 5.773 -3.038 0.382) 6.535 3.188 ( -1.999 -0.867 -2.378) 3.225 3.188 ( 1.999 -0.867 -2.378) 3.225 4.238 ( -1.877 6.499 -0.392) 6.776 4.238 ( 1.877 6.499 -0.392) 6.776 4.307 ( -0.736 -2.613 -0.321) 2.734 4.307 ( 0.736 -2.613 -0.321) 2.734 4.709 ( -3.933 4.436 0.303) 5.936 4.709 ( 3.933 4.436 0.303) 5.936 4.950 ( -1.825 1.329 -0.860) 2.416 4.950 ( 1.825 1.329 -0.860) 2.416 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 6.803 0.401) 6.814 0.776 ( 0.000 12.260 -7.670) 14.461 0.887 ( 0.000 4.784 2.746) 5.516 0.964 ( 0.000 -0.696 -2.038) 2.154 1.008 ( 0.000 -4.027 -7.078) 8.144 1.026 ( 0.000 -2.849 -3.440) 4.467 1.161 ( 0.000 1.961 -2.650) 3.297 1.166 ( 0.000 -4.319 2.386) 4.934 1.250 ( 0.000 -3.247 0.963) 3.386 1.335 ( 0.000 0.290 3.369) 3.382 1.395 ( 0.000 -1.554 -0.919) 1.806 1.433 ( 0.000 -1.314 -0.865) 1.573 1.465 ( 0.000 2.146 1.431) 2.579 1.511 ( 0.000 -2.499 -0.190) 2.506 1.560 ( 0.000 6.321 4.416) 7.711 1.567 ( 0.000 1.985 2.105) 2.893 1.622 ( 0.000 7.254 4.630) 8.606 1.791 ( 0.000 3.810 -1.486) 4.089 1.803 ( 0.000 2.675 -2.037) 3.362 1.847 ( 0.000 -4.334 -0.989) 4.445 2.291 ( 0.000 4.819 0.519) 4.847 2.394 ( 0.000 8.042 -0.142) 8.043 2.483 ( 0.000 8.441 -0.559) 8.459 2.941 ( 0.000 6.907 -0.145) 6.909 3.036 ( 0.000 0.055 -4.124) 4.125 3.079 ( 0.000 2.366 1.590) 2.851 3.173 ( 0.000 4.401 -4.269) 6.131 3.337 ( 0.000 0.163 -0.522) 0.547 4.193 ( 0.000 -2.614 0.475) 2.657 4.269 ( 0.000 0.198 -1.705) 1.716 4.280 ( 0.000 -1.621 0.839) 1.825 4.453 ( 0.000 3.969 -2.476) 4.678 4.641 ( 0.000 0.709 5.153) 5.202 4.873 ( 0.000 -0.160 -0.631) 0.651 4.955 ( 0.000 3.170 -1.275) 3.417 5.073 ( 0.000 4.308 -1.840) 4.685 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 3.319 6.491 0.460) 7.305 0.803 ( 2.554 11.047 -6.448) 13.043 0.887 ( -0.252 3.263 1.117) 3.459 0.946 ( -1.447 -1.289 -4.787) 5.165 0.989 ( -0.944 -0.981 -0.463) 1.438 1.053 ( 1.641 -1.590 -4.852) 5.363 1.119 ( -2.210 -1.030 0.895) 2.597 1.185 ( 0.774 1.004 -1.223) 1.761 1.226 ( -1.205 -3.862 1.352) 4.265 1.347 ( -2.085 2.763 0.288) 3.473 1.394 ( -0.192 -2.783 1.922) 3.388 1.405 ( -0.064 0.298 1.296) 1.332 1.458 ( -1.204 -1.367 -1.352) 2.269 1.496 ( -0.743 -0.357 0.460) 0.944 1.556 ( -0.805 0.567 1.640) 1.913 1.584 ( 0.810 1.688 3.094) 3.616 1.649 ( 3.032 8.498 4.745) 10.194 1.774 ( -1.579 2.675 -2.189) 3.800 1.795 ( -0.340 2.371 -1.041) 2.612 1.863 ( 0.953 -3.646 -0.878) 3.870 2.272 ( -0.626 8.137 0.824) 8.202 2.462 ( -1.670 8.576 -0.270) 8.742 2.470 ( 5.627 5.035 -0.282) 7.556 2.922 ( -1.604 6.341 -0.025) 6.541 2.981 ( -4.163 1.966 -2.150) 5.081 3.080 ( -1.150 0.046 0.189) 1.166 3.180 ( 0.563 4.007 -4.074) 5.742 3.297 ( -3.214 0.664 -0.641) 3.344 4.201 ( 0.778 -2.587 0.498) 2.747 4.262 ( -0.511 -0.103 0.168) 0.547 4.289 ( 0.823 -0.730 -0.567) 1.238 4.447 ( -0.965 3.370 -1.648) 3.874 4.651 ( 1.368 2.032 3.922) 4.624 4.887 ( 1.259 0.047 -0.820) 1.504 4.931 ( -2.114 3.561 -1.093) 4.282 5.063 ( -1.067 3.472 -1.795) 4.052 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 5.233 5.047 0.028) 7.270 0.862 ( -0.293 3.532 0.215) 3.551 0.880 ( 2.720 3.977 -5.104) 7.019 0.921 ( 0.044 0.631 -4.910) 4.951 0.984 ( -0.593 2.906 0.340) 2.985 1.046 ( -1.853 0.598 -0.109) 1.950 1.114 ( 1.291 1.443 -0.405) 1.978 1.193 ( -0.652 2.575 -0.672) 2.740 1.213 ( -0.176 -4.446 1.175) 4.602 1.259 ( -4.353 0.815 -0.767) 4.495 1.366 ( -1.176 0.917 1.280) 1.965 1.407 ( -2.142 0.003 0.346) 2.170 1.452 ( 0.935 -2.501 0.541) 2.725 1.502 ( 0.848 -0.594 1.307) 1.667 1.532 ( -0.407 -0.204 0.856) 0.970 1.601 ( 0.604 0.840 0.936) 1.396 1.701 ( 0.596 2.272 0.227) 2.360 1.754 ( -0.358 2.854 0.044) 2.877 1.790 ( 0.934 1.443 0.552) 1.806 1.871 ( -0.424 -2.802 -0.555) 2.888 2.282 ( 1.616 10.995 1.523) 11.217 2.405 ( -3.392 10.823 0.943) 11.381 2.608 ( 7.234 1.652 -0.853) 7.469 2.873 ( -4.569 3.549 -1.621) 6.008 2.904 ( -1.233 3.664 0.681) 3.925 3.014 ( -4.854 -0.940 0.936) 5.032 3.194 ( 0.748 3.080 -3.550) 4.759 3.239 ( -1.994 1.704 -1.654) 3.100 4.221 ( 1.098 -2.381 0.612) 2.693 4.252 ( -0.447 -0.870 1.237) 1.577 4.311 ( 1.360 1.125 -0.807) 1.941 4.407 ( -2.733 3.109 0.047) 4.140 4.705 ( 3.751 3.479 1.323) 5.284 4.870 ( -3.364 3.910 -0.920) 5.239 4.926 ( 2.165 0.504 -0.977) 2.428 5.028 ( -2.269 2.157 -1.637) 3.533 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -2.183 2.043 -1.586) 3.385 0.833 ( 2.183 2.043 -1.586) 3.385 0.930 ( -2.989 1.113 -1.807) 3.666 0.930 ( 2.989 1.113 -1.807) 3.666 0.996 ( -4.076 5.021 -0.986) 6.542 0.996 ( 4.076 5.021 -0.986) 6.542 1.142 ( -2.057 3.201 -0.320) 3.818 1.142 ( 2.057 3.201 -0.320) 3.818 1.220 ( -0.718 -2.865 0.858) 3.076 1.220 ( 0.718 -2.865 0.858) 3.076 1.366 ( -1.317 0.613 0.889) 1.703 1.366 ( 1.317 0.613 0.889) 1.703 1.475 ( -1.682 -1.153 0.595) 2.124 1.475 ( 1.682 -1.153 0.595) 2.124 1.580 ( -2.700 0.280 -0.670) 2.796 1.580 ( 2.700 0.280 -0.670) 2.796 1.720 ( -1.973 0.408 0.527) 2.083 1.720 ( 1.973 0.408 0.527) 2.083 1.840 ( -2.484 -0.390 0.333) 2.537 1.840 ( 2.484 -0.390 0.333) 2.537 2.334 ( -3.239 12.040 1.791) 12.596 2.334 ( 3.239 12.040 1.791) 12.596 2.754 ( -6.700 1.430 -1.376) 6.988 2.754 ( 6.700 1.430 -1.376) 6.988 2.924 ( -2.977 1.627 1.366) 3.657 2.924 ( 2.977 1.627 1.366) 3.657 3.211 ( -0.993 2.274 -2.763) 3.714 3.211 ( 0.993 2.274 -2.763) 3.714 4.241 ( -0.735 -1.823 0.963) 2.189 4.241 ( 0.735 -1.823 0.963) 2.189 4.350 ( -2.463 2.714 0.079) 3.666 4.350 ( 2.463 2.714 0.079) 3.666 4.791 ( -4.237 3.936 -0.192) 5.786 4.791 ( 4.237 3.936 -0.192) 5.786 4.976 ( -2.622 1.132 -1.369) 3.167 4.976 ( 2.622 1.132 -1.369) 3.167 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 4.182 -2.294) 4.769 0.909 ( 0.000 0.188 -4.511) 4.515 0.921 ( 0.000 -0.364 -0.370) 0.519 0.935 ( 0.000 -2.277 -0.712) 2.386 0.989 ( 0.000 1.172 -1.557) 1.949 1.066 ( 0.000 3.633 -3.056) 4.747 1.094 ( 0.000 1.630 -0.891) 1.858 1.137 ( 0.000 -2.591 1.741) 3.122 1.189 ( 0.000 -2.708 0.444) 2.744 1.334 ( 0.000 -1.212 -3.188) 3.410 1.400 ( 0.000 -1.728 0.211) 1.740 1.413 ( 0.000 2.643 0.536) 2.696 1.466 ( 0.000 -1.650 0.946) 1.902 1.496 ( 0.000 1.751 -2.137) 2.762 1.603 ( 0.000 2.333 -0.479) 2.382 1.642 ( 0.000 4.384 3.917) 5.879 1.739 ( 0.000 -5.517 -1.212) 5.649 1.783 ( 0.000 4.281 2.151) 4.792 1.825 ( 0.000 -0.276 -2.194) 2.211 1.829 ( 0.000 -0.149 -0.827) 0.841 2.428 ( 0.000 8.888 1.252) 8.976 2.551 ( 0.000 7.083 -0.279) 7.089 2.640 ( 0.000 7.281 0.174) 7.284 2.989 ( 0.000 -4.321 -1.785) 4.675 3.062 ( 0.000 5.102 -0.159) 5.104 3.153 ( 0.000 4.997 0.310) 5.007 3.236 ( 0.000 1.449 -3.185) 3.499 3.348 ( 0.000 0.257 -1.180) 1.207 4.165 ( 0.000 -0.340 -1.257) 1.302 4.252 ( 0.000 -1.671 -3.256) 3.660 4.272 ( 0.000 1.255 3.438) 3.660 4.479 ( 0.000 -1.244 2.548) 2.836 4.687 ( 0.000 3.671 1.776) 4.077 4.861 ( 0.000 -1.098 -0.742) 1.325 5.024 ( 0.000 3.644 -2.168) 4.240 5.131 ( 0.000 1.498 -2.469) 2.888 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 2.526 3.689 -2.082) 4.932 0.889 ( -1.116 -0.882 -2.093) 2.531 0.901 ( -0.968 -0.094 -2.739) 2.906 0.973 ( 1.464 -0.234 2.487) 2.895 1.004 ( 1.478 0.400 -2.904) 3.283 1.064 ( -0.231 1.793 -1.705) 2.485 1.106 ( 1.357 4.133 -1.477) 4.594 1.136 ( 0.484 -1.998 0.562) 2.132 1.218 ( 2.365 -1.156 -0.975) 2.808 1.353 ( 1.066 -1.355 -2.517) 3.051 1.371 ( -2.181 0.428 -0.033) 2.223 1.408 ( -1.329 -0.279 1.167) 1.791 1.440 ( -1.368 -0.130 0.086) 1.377 1.500 ( 0.435 1.402 -1.246) 1.925 1.566 ( -3.069 1.549 -0.109) 3.439 1.642 ( -0.420 3.000 2.908) 4.199 1.756 ( -1.034 -0.736 -1.088) 1.671 1.764 ( 0.723 -2.043 -0.261) 2.183 1.818 ( -0.833 -0.123 -0.414) 0.938 1.828 ( -0.092 1.032 -0.501) 1.151 2.447 ( 1.798 9.340 1.472) 9.625 2.576 ( 2.287 5.763 -0.373) 6.212 2.632 ( -0.700 7.629 0.504) 7.678 2.961 ( -2.772 -3.571 -1.503) 4.764 3.036 ( -2.111 5.082 0.082) 5.503 3.125 ( -2.649 4.526 0.426) 5.261 3.238 ( 0.129 1.294 -3.106) 3.367 3.316 ( -2.611 0.415 -1.312) 2.951 4.173 ( 0.807 -0.298 -0.794) 1.171 4.261 ( -0.022 0.303 1.114) 1.155 4.274 ( 1.002 -0.574 -0.409) 1.225 4.466 ( -1.359 -1.298 2.662) 3.259 4.710 ( 2.290 3.784 1.121) 4.562 4.878 ( 1.600 -0.959 -0.863) 2.055 5.003 ( -1.976 3.625 -1.940) 4.562 5.111 ( -1.902 1.224 -2.363) 3.271 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 2.232 1.419 -2.428) 3.590 0.869 ( -1.236 0.377 -0.876) 1.561 0.897 ( 1.530 0.144 -1.977) 2.504 0.984 ( -0.583 -0.714 1.576) 1.826 1.029 ( 1.158 -0.672 1.584) 2.074 1.077 ( 1.126 5.258 -3.172) 6.243 1.145 ( 2.095 1.946 -0.197) 2.866 1.168 ( 2.786 1.107 -0.704) 3.080 1.258 ( -0.042 3.264 -1.818) 3.736 1.291 ( -3.910 0.917 -2.256) 4.607 1.374 ( 1.303 -0.451 -0.532) 1.478 1.396 ( -0.369 -0.866 0.488) 1.061 1.409 ( -1.765 0.069 0.628) 1.874 1.499 ( -1.924 -0.237 0.467) 1.994 1.524 ( 1.113 0.170 -1.776) 2.102 1.616 ( -2.187 -0.301 0.466) 2.256 1.720 ( -0.981 0.826 -0.895) 1.564 1.778 ( -1.863 -0.020 -0.189) 1.872 1.803 ( 0.932 -3.339 -0.640) 3.525 1.827 ( -0.069 0.601 0.365) 0.706 2.496 ( 2.804 9.886 1.710) 10.417 2.597 ( -1.456 8.236 0.453) 8.376 2.655 ( 4.133 3.185 0.393) 5.232 2.877 ( -5.229 -2.094 -0.665) 5.672 2.995 ( -1.404 5.032 0.513) 5.249 3.054 ( -3.805 4.445 0.634) 5.885 3.239 ( 0.072 0.860 -2.868) 2.995 3.267 ( -1.761 0.374 -1.848) 2.580 4.197 ( 1.416 -0.047 0.411) 1.475 4.249 ( -0.891 1.052 2.941) 3.248 4.312 ( 2.316 -1.176 -1.163) 2.846 4.424 ( -2.601 -1.099 2.259) 3.616 4.777 ( 3.998 3.713 0.022) 5.457 4.922 ( 2.141 -0.189 -1.357) 2.542 4.948 ( -2.833 3.135 -1.222) 4.398 5.057 ( -3.187 0.618 -2.056) 3.843 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -1.042 0.319 -2.149) 2.409 0.845 ( 1.042 0.319 -2.149) 2.409 0.949 ( -2.550 -0.822 0.584) 2.742 0.949 ( 2.550 -0.822 0.584) 2.742 1.067 ( -2.032 2.984 0.450) 3.638 1.067 ( 2.032 2.984 0.450) 3.638 1.197 ( -3.168 1.912 -0.735) 3.772 1.197 ( 3.168 1.912 -0.735) 3.772 1.236 ( -3.151 3.906 -2.015) 5.408 1.236 ( 3.151 3.906 -2.015) 5.408 1.377 ( -0.543 0.839 -0.024) 1.000 1.377 ( 0.543 0.839 -0.024) 1.000 1.447 ( -3.396 -1.513 -0.293) 3.729 1.447 ( 3.396 -1.513 -0.293) 3.729 1.565 ( -2.378 -1.810 -1.414) 3.306 1.565 ( 2.378 -1.810 -1.414) 3.306 1.731 ( -1.888 0.763 0.020) 2.036 1.731 ( 1.888 0.763 0.020) 2.036 1.821 ( -0.583 -1.621 -0.112) 1.726 1.821 ( 0.583 -1.621 -0.112) 1.726 2.554 ( -2.606 9.610 1.407) 10.056 2.554 ( 2.606 9.610 1.407) 10.056 2.760 ( -5.748 -0.081 0.062) 5.749 2.760 ( 5.748 -0.081 0.062) 5.749 2.995 ( -1.531 4.864 0.684) 5.145 2.995 ( 1.531 4.864 0.684) 5.145 3.245 ( -0.555 0.422 -2.446) 2.544 3.245 ( 0.555 0.422 -2.446) 2.544 4.226 ( -1.324 0.504 1.864) 2.341 4.226 ( 1.324 0.504 1.864) 2.341 4.366 ( -2.861 -0.940 0.766) 3.107 4.366 ( 2.861 -0.940 0.766) 3.107 4.865 ( -4.265 3.528 -0.817) 5.595 4.865 ( 4.265 3.528 -0.817) 5.595 4.988 ( -3.323 -0.038 -1.572) 3.676 4.988 ( 3.323 -0.038 -1.572) 3.676 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 2.804 -3.122) 4.196 0.859 ( 0.000 -3.693 -2.167) 4.282 0.919 ( 0.000 0.535 0.913) 1.058 0.930 ( 0.000 0.369 2.452) 2.480 0.990 ( 0.000 0.015 -2.127) 2.127 1.022 ( 0.000 -2.539 -1.995) 3.229 1.119 ( 0.000 0.635 0.340) 0.721 1.144 ( 0.000 -1.740 -0.188) 1.751 1.250 ( 0.000 6.141 -2.900) 6.791 1.307 ( 0.000 -1.340 -2.114) 2.503 1.386 ( 0.000 1.102 1.074) 1.539 1.422 ( 0.000 -1.229 1.578) 2.000 1.457 ( 0.000 1.189 -0.071) 1.191 1.523 ( 0.000 -2.801 -2.553) 3.790 1.642 ( 0.000 0.636 -2.067) 2.163 1.651 ( 0.000 1.704 -1.710) 2.414 1.747 ( 0.000 3.311 1.604) 3.679 1.795 ( 0.000 -2.375 -1.011) 2.581 1.803 ( 0.000 -1.093 -1.854) 2.152 1.811 ( 0.000 -0.836 0.179) 0.855 2.593 ( 0.000 6.340 1.281) 6.469 2.642 ( 0.000 1.458 0.281) 1.485 2.770 ( 0.000 6.095 0.419) 6.110 2.886 ( 0.000 -5.734 -0.290) 5.741 3.150 ( 0.000 4.075 -0.788) 4.151 3.221 ( 0.000 -2.713 -1.382) 3.045 3.256 ( 0.000 4.865 -0.719) 4.918 3.329 ( 0.000 -2.347 -1.588) 2.834 4.175 ( 0.000 1.301 -2.732) 3.026 4.212 ( 0.000 -2.213 -3.478) 4.122 4.331 ( 0.000 4.314 4.739) 6.408 4.421 ( 0.000 -4.231 4.652) 6.289 4.764 ( 0.000 3.764 -0.068) 3.765 4.827 ( 0.000 -2.477 -0.637) 2.558 5.091 ( 0.000 2.968 -2.743) 4.042 5.133 ( 0.000 -1.174 -2.825) 3.060 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.17 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 1.268 2.128 -2.837) 3.766 0.859 ( 0.218 -2.538 -1.706) 3.066 0.910 ( -0.707 1.288 0.971) 1.762 0.945 ( 0.582 -1.863 3.023) 3.598 1.001 ( 1.372 1.037 -1.865) 2.537 1.040 ( 1.861 -2.118 -1.645) 3.264 1.141 ( 2.371 1.575 -0.448) 2.881 1.178 ( 3.148 -2.162 -0.467) 3.847 1.247 ( -0.365 5.954 -2.794) 6.587 1.320 ( 0.416 -2.185 -1.947) 2.956 1.385 ( -0.415 0.758 0.226) 0.893 1.396 ( -1.125 -0.623 1.653) 2.094 1.454 ( -0.337 2.476 -0.662) 2.585 1.527 ( 0.061 -1.753 -2.141) 2.768 1.603 ( -3.629 1.745 -1.102) 4.174 1.632 ( -2.080 -1.551 -2.032) 3.296 1.743 ( -0.128 1.520 0.402) 1.577 1.775 ( -1.386 0.978 -0.991) 1.964 1.790 ( -0.479 -1.663 -0.617) 1.837 1.821 ( -0.038 -1.650 -0.497) 1.723 2.607 ( 1.391 5.918 1.312) 6.219 2.654 ( 1.161 1.263 0.335) 1.747 2.764 ( -0.639 5.909 0.574) 5.971 2.872 ( -1.508 -5.118 -0.151) 5.338 3.131 ( -1.543 4.740 -0.560) 5.016 3.215 ( -0.651 -2.755 -1.327) 3.127 3.226 ( -2.591 4.304 -0.590) 5.058 3.298 ( -2.631 -2.329 -1.509) 3.824 4.186 ( 1.110 1.557 -2.044) 2.799 4.228 ( 1.489 -2.366 -2.771) 3.936 4.323 ( -0.767 4.108 4.478) 6.125 4.409 ( -1.144 -4.061 4.356) 6.065 4.786 ( 2.109 3.617 -0.251) 4.195 4.846 ( 1.845 -2.356 -0.732) 3.080 5.069 ( -2.103 2.899 -2.506) 4.371 5.111 ( -2.152 -1.211 -2.637) 3.613 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.33 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 1.266 1.391 -1.966) 2.721 0.875 ( 1.252 -2.071 -0.686) 2.515 0.891 ( -1.118 1.681 0.416) 2.061 0.937 ( -1.184 -2.810 1.645) 3.464 1.053 ( 3.530 2.609 0.446) 4.412 1.100 ( 3.714 -1.580 -1.006) 4.160 1.202 ( 0.738 3.171 -0.298) 3.269 1.232 ( 2.127 3.342 -0.755) 4.033 1.265 ( 0.725 -2.584 -1.763) 3.211 1.283 ( 0.303 -1.092 -0.856) 1.420 1.393 ( 0.639 1.437 -1.125) 1.933 1.401 ( 0.703 0.364 -0.364) 0.871 1.442 ( -0.783 4.207 -2.030) 4.736 1.503 ( -3.617 0.591 -0.776) 3.746 1.526 ( -2.007 -0.615 -1.808) 2.771 1.564 ( -3.897 -4.382 -1.971) 6.187 1.746 ( -0.007 0.922 -1.184) 1.500 1.759 ( 0.169 -0.099 -0.277) 0.339 1.775 ( -0.900 0.017 -0.072) 0.903 1.808 ( -1.089 -2.050 -0.556) 2.387 2.646 ( 2.303 5.032 1.269) 5.677 2.689 ( 2.160 0.762 0.396) 2.325 2.742 ( -1.497 5.013 0.971) 5.321 2.822 ( -3.209 -3.327 0.251) 4.630 3.102 ( -0.888 5.816 -0.175) 5.886 3.157 ( -3.300 5.321 -0.270) 6.267 3.207 ( -0.319 -4.028 -1.256) 4.231 3.243 ( -2.326 -2.916 -1.332) 3.961 4.219 ( 1.947 2.107 -0.263) 2.881 4.268 ( 2.291 -2.354 -0.754) 3.370 4.300 ( -1.415 3.251 3.393) 4.908 4.374 ( -2.188 -3.588 3.305) 5.347 4.847 ( 3.628 3.208 -0.689) 4.892 4.899 ( 3.169 -1.975 -1.046) 3.878 5.009 ( -3.549 2.732 -1.910) 4.869 5.050 ( -3.566 -1.312 -2.156) 4.369 ======================= Grid point 115 (48/96) ======================= q-point: (-0.50 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -1.314 1.631 -0.859) 2.264 0.863 ( 1.314 1.631 -0.859) 2.264 0.907 ( -1.574 -2.611 0.667) 3.121 0.907 ( 1.574 -2.611 0.667) 3.121 1.134 ( -3.552 3.468 0.414) 4.982 1.134 ( 3.552 3.468 0.414) 4.982 1.192 ( -3.467 -2.078 0.104) 4.044 1.192 ( 3.467 -2.078 0.104) 4.044 1.328 ( -4.380 4.252 -1.681) 6.331 1.328 ( 4.380 4.252 -1.681) 6.331 1.388 ( -2.745 -1.476 -1.230) 3.350 1.388 ( 2.745 -1.476 -1.230) 3.350 1.442 ( -1.910 2.530 -1.464) 3.492 1.442 ( 1.910 2.530 -1.464) 3.492 1.512 ( -1.352 -3.500 -2.405) 4.456 1.512 ( 1.352 -3.500 -2.405) 4.456 1.750 ( -0.719 1.266 -0.428) 1.518 1.750 ( 0.719 1.266 -0.428) 1.518 1.783 ( -1.251 -1.991 -0.497) 2.404 1.783 ( 1.251 -1.991 -0.497) 2.404 2.696 ( -2.264 4.768 0.949) 5.363 2.696 ( 2.264 4.768 0.949) 5.363 2.751 ( -3.272 -1.213 0.707) 3.560 2.751 ( 3.272 -1.213 0.707) 3.560 3.106 ( -1.400 6.097 -0.030) 6.256 3.106 ( 1.400 6.097 -0.030) 6.256 3.211 ( -0.806 -3.888 -1.250) 4.163 3.211 ( 0.806 -3.888 -1.250) 4.163 4.261 ( -2.028 2.822 1.877) 3.950 4.261 ( 2.028 2.822 1.877) 3.950 4.323 ( -2.653 -3.061 1.377) 4.278 4.323 ( 2.653 -3.061 1.377) 4.278 4.928 ( -4.065 2.827 -1.280) 5.115 4.928 ( 4.065 2.827 -1.280) 5.115 4.972 ( -3.776 -1.584 -1.532) 4.372 4.972 ( 3.776 -1.584 -1.532) 4.372 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 10.542) 10.542 0.556 ( 0.000 0.000 13.153) 13.153 0.797 ( 0.000 0.000 6.376) 6.376 0.886 ( 0.000 0.000 -2.627) 2.627 0.990 ( 0.000 0.000 17.324) 17.324 0.992 ( 0.000 0.000 2.984) 2.984 1.181 ( 0.000 0.000 -1.729) 1.729 1.183 ( 0.000 0.000 5.029) 5.029 1.212 ( 0.000 0.000 -3.908) 3.908 1.244 ( 0.000 0.000 -5.215) 5.215 1.319 ( 0.000 0.000 0.656) 0.656 1.327 ( 0.000 0.000 3.937) 3.937 1.436 ( 0.000 0.000 -4.584) 4.584 1.518 ( 0.000 0.000 -3.218) 3.218 1.586 ( 0.000 0.000 -0.206) 0.206 1.588 ( 0.000 0.000 -3.155) 3.155 1.625 ( 0.000 0.000 0.464) 0.464 1.787 ( 0.000 0.000 -3.643) 3.643 1.787 ( 0.000 0.000 3.582) 3.582 1.812 ( 0.000 0.000 2.697) 2.697 2.078 ( 0.000 0.000 7.137) 7.137 2.165 ( 0.000 0.000 1.627) 1.627 2.180 ( 0.000 0.000 2.879) 2.879 2.683 ( 0.000 0.000 -0.900) 0.900 2.732 ( 0.000 0.000 -11.467) 11.467 2.892 ( 0.000 0.000 -5.902) 5.902 3.174 ( 0.000 0.000 2.623) 2.623 3.358 ( 0.000 0.000 -3.020) 3.020 3.827 ( 0.000 0.000 7.486) 7.486 4.203 ( 0.000 0.000 2.467) 2.467 4.285 ( 0.000 0.000 -5.613) 5.613 4.391 ( 0.000 0.000 -3.346) 3.346 4.757 ( 0.000 0.000 0.574) 0.574 4.803 ( 0.000 0.000 -0.935) 0.935 4.895 ( 0.000 0.000 0.998) 0.998 4.902 ( 0.000 0.000 0.875) 0.875 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 2.938 0.000 9.700) 10.136 0.590 ( 3.096 0.000 11.454) 11.865 0.800 ( 0.047 0.000 6.280) 6.280 0.894 ( 0.301 0.000 -5.420) 5.428 0.974 ( -1.771 0.000 2.534) 3.092 1.085 ( 5.649 0.000 12.005) 13.267 1.125 ( -2.352 0.000 3.034) 3.839 1.180 ( -0.059 0.000 -1.822) 1.823 1.190 ( -0.081 0.000 3.906) 3.907 1.224 ( -1.298 0.000 -5.816) 5.959 1.318 ( -0.127 0.000 4.068) 4.070 1.352 ( 2.468 0.000 0.067) 2.469 1.438 ( -0.291 0.000 -3.594) 3.605 1.495 ( -0.579 0.000 -2.253) 2.326 1.567 ( -1.840 0.000 -2.913) 3.446 1.575 ( -1.662 0.000 0.609) 1.770 1.694 ( 4.690 0.000 -3.496) 5.850 1.798 ( 0.994 0.000 3.469) 3.609 1.818 ( 1.803 0.000 -1.724) 2.495 1.821 ( 0.783 0.000 2.570) 2.687 1.978 ( -4.252 0.000 7.620) 8.726 2.119 ( -4.214 0.000 3.080) 5.220 2.311 ( 5.814 0.000 -1.052) 5.908 2.651 ( -3.360 0.000 -8.672) 9.300 2.771 ( 3.900 0.000 -2.088) 4.423 2.981 ( 6.960 0.000 -7.360) 10.130 3.168 ( -0.526 0.000 0.792) 0.951 3.350 ( -0.903 0.000 -3.494) 3.609 3.850 ( 2.150 0.000 6.973) 7.297 4.160 ( -3.329 0.000 1.627) 3.705 4.315 ( 2.023 0.000 -4.466) 4.903 4.391 ( -0.022 0.000 -3.484) 3.484 4.670 ( -6.330 0.000 2.705) 6.884 4.739 ( -4.223 0.000 -0.494) 4.252 4.905 ( 0.173 0.000 1.016) 1.031 4.932 ( 1.395 0.000 0.241) 1.415 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 9.283 0.000 4.372) 10.261 0.668 ( 4.108 0.000 8.511) 9.450 0.790 ( -1.241 0.000 6.252) 6.374 0.891 ( -2.208 0.000 -4.123) 4.677 0.918 ( -2.070 0.000 0.235) 2.083 1.010 ( -4.504 0.000 -0.627) 4.547 1.181 ( 0.200 0.000 -3.175) 3.181 1.202 ( -0.785 0.000 -6.482) 6.530 1.209 ( 1.774 0.000 3.987) 4.364 1.266 ( 2.704 0.000 3.606) 4.507 1.336 ( 5.631 0.000 6.936) 8.934 1.406 ( 2.743 0.000 -0.691) 2.829 1.444 ( 0.782 0.000 -0.504) 0.930 1.489 ( 0.038 0.000 0.499) 0.500 1.520 ( -2.643 0.000 -2.387) 3.561 1.557 ( -0.554 0.000 -0.566) 0.792 1.754 ( 1.298 0.000 -0.458) 1.376 1.821 ( 1.105 0.000 3.155) 3.343 1.835 ( -0.341 0.000 -1.714) 1.748 1.836 ( 0.514 0.000 2.531) 2.583 1.929 ( -0.812 0.000 5.621) 5.679 2.008 ( -5.670 0.000 7.300) 9.244 2.397 ( 3.335 0.000 -2.006) 3.892 2.562 ( -4.777 0.000 -6.958) 8.440 2.876 ( 5.880 0.000 -0.511) 5.902 3.071 ( -0.457 0.000 -0.987) 1.088 3.177 ( 2.742 0.000 -6.895) 7.420 3.316 ( -2.534 0.000 -4.681) 5.323 3.911 ( 3.672 0.000 5.611) 6.706 4.082 ( -4.125 0.000 2.329) 4.737 4.353 ( 1.555 0.000 -4.189) 4.468 4.388 ( -0.276 0.000 -3.795) 3.805 4.574 ( -2.320 0.000 2.756) 3.602 4.646 ( -4.393 0.000 -0.076) 4.393 4.910 ( 0.358 0.000 0.613) 0.710 4.939 ( -0.461 0.000 -0.040) 0.463 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -3.111 0.000 6.755) 7.437 0.745 ( 3.111 0.000 6.755) 7.437 0.753 ( -9.165 0.000 0.747) 9.195 0.753 ( 9.165 0.000 0.747) 9.195 0.938 ( -2.397 0.000 -2.157) 3.225 0.938 ( 2.397 0.000 -2.157) 3.225 1.189 ( -0.553 0.000 -5.339) 5.368 1.189 ( 0.553 0.000 -5.339) 5.368 1.248 ( -1.852 0.000 2.990) 3.517 1.248 ( 1.852 0.000 2.990) 3.517 1.453 ( -1.599 0.000 -0.234) 1.616 1.453 ( 1.599 0.000 -0.234) 1.616 1.463 ( -2.790 0.000 -1.607) 3.220 1.463 ( 2.790 0.000 -1.607) 3.220 1.514 ( -3.716 0.000 2.218) 4.327 1.514 ( 3.716 0.000 2.218) 4.327 1.792 ( -3.090 0.000 1.167) 3.303 1.792 ( 3.090 0.000 1.167) 3.303 1.838 ( -0.392 0.000 2.771) 2.798 1.838 ( 0.392 0.000 2.771) 2.798 1.933 ( -1.389 0.000 6.635) 6.779 1.933 ( 1.389 0.000 6.635) 6.779 2.470 ( -3.995 0.000 -3.694) 5.441 2.470 ( 3.995 0.000 -3.694) 5.441 2.997 ( -5.426 0.000 0.034) 5.426 2.997 ( 5.426 0.000 0.034) 5.426 3.251 ( -3.617 0.000 -6.548) 7.481 3.251 ( 3.617 0.000 -6.548) 7.481 3.994 ( -4.286 0.000 3.870) 5.775 3.994 ( 4.286 0.000 3.870) 5.775 4.377 ( -0.836 0.000 -4.066) 4.152 4.377 ( 0.836 0.000 -4.066) 4.152 4.575 ( -2.135 0.000 1.072) 2.389 4.575 ( 2.135 0.000 1.072) 2.389 4.923 ( -0.875 0.000 0.021) 0.875 4.923 ( 0.875 0.000 0.021) 0.875 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 -5.506 13.063) 14.176 0.454 ( 0.000 4.559 8.964) 10.057 0.812 ( 0.000 1.132 5.533) 5.648 0.894 ( 0.000 0.228 -4.982) 4.988 1.000 ( 0.000 0.794 2.361) 2.491 1.119 ( 0.000 -5.187 -4.886) 7.125 1.120 ( 0.000 1.847 3.095) 3.604 1.180 ( 0.000 6.028 4.782) 7.694 1.219 ( 0.000 3.243 1.577) 3.606 1.298 ( 0.000 3.664 4.693) 5.954 1.382 ( 0.000 5.822 5.151) 7.773 1.386 ( 0.000 2.657 -1.884) 3.257 1.461 ( 0.000 1.753 -3.725) 4.117 1.484 ( 0.000 -1.515 -2.412) 2.848 1.584 ( 0.000 -1.983 1.085) 2.261 1.600 ( 0.000 -1.206 -1.488) 1.915 1.603 ( 0.000 1.730 -0.439) 1.785 1.719 ( 0.000 -5.058 3.814) 6.335 1.729 ( 0.000 -3.738 2.813) 4.678 1.829 ( 0.000 2.544 -3.433) 4.273 2.158 ( 0.000 4.982 5.047) 7.092 2.205 ( 0.000 2.220 2.063) 3.031 2.207 ( 0.000 4.049 0.455) 4.074 2.700 ( 0.000 2.534 -0.720) 2.634 2.758 ( 0.000 2.668 -11.345) 11.654 2.914 ( 0.000 2.321 -5.946) 6.383 3.145 ( 0.000 -1.835 3.703) 4.132 3.348 ( 0.000 -1.016 -2.828) 3.005 4.005 ( 0.000 13.332 0.810) 13.357 4.223 ( 0.000 1.873 2.102) 2.816 4.286 ( 0.000 0.023 -4.467) 4.467 4.355 ( 0.000 -3.190 -1.630) 3.582 4.780 ( 0.000 -2.050 0.790) 2.197 4.799 ( 0.000 3.426 -0.961) 3.559 4.896 ( 0.000 -0.228 0.861) 0.891 4.903 ( 0.000 0.994 0.847) 1.306 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 3.201 1.866 8.259) 9.052 0.559 ( 6.017 -0.384 9.655) 11.383 0.811 ( -0.123 1.087 5.305) 5.416 0.892 ( -0.230 -0.333 -5.346) 5.361 0.985 ( -1.752 1.057 2.229) 3.025 1.080 ( -3.895 -3.553 -1.885) 5.599 1.123 ( 0.611 -2.192 -1.352) 2.646 1.157 ( -1.700 1.292 -0.424) 2.177 1.232 ( 1.497 5.905 5.462) 8.182 1.303 ( 1.856 4.615 7.026) 8.609 1.352 ( -0.813 3.587 0.447) 3.705 1.425 ( 1.881 5.378 1.949) 6.021 1.457 ( -0.402 2.040 -3.166) 3.788 1.478 ( -0.461 -0.734 -1.327) 1.585 1.561 ( -2.016 -0.310 -1.490) 2.526 1.566 ( -0.842 -0.819 0.473) 1.266 1.670 ( 2.229 -3.713 0.683) 4.384 1.732 ( 2.361 -3.260 2.272) 4.622 1.764 ( 2.336 -2.691 2.213) 4.195 1.847 ( 1.254 1.728 -2.636) 3.392 2.064 ( -3.992 5.529 5.439) 8.723 2.159 ( -3.471 4.327 2.112) 5.935 2.343 ( 6.260 2.571 -0.938) 6.832 2.680 ( -2.631 3.101 -7.337) 8.389 2.778 ( 2.810 1.128 -2.690) 4.050 2.972 ( 4.901 0.138 -6.368) 8.036 3.137 ( -0.891 -1.984 2.446) 3.273 3.327 ( -2.000 -1.934 -2.870) 3.997 4.017 ( 1.065 12.620 0.954) 12.701 4.188 ( -2.544 2.628 1.200) 3.849 4.311 ( 1.537 -0.441 -3.311) 3.677 4.355 ( -0.032 -3.044 -1.816) 3.545 4.691 ( -5.564 1.172 2.499) 6.211 4.763 ( -3.178 2.812 -1.110) 4.386 4.899 ( 0.319 -0.580 0.998) 1.198 4.938 ( 1.352 0.752 -0.051) 1.548 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 8.217 1.802 3.335) 9.049 0.683 ( 5.752 1.912 6.955) 9.226 0.799 ( -1.269 0.858 4.257) 4.525 0.887 ( -0.441 -1.012 -4.951) 5.073 0.926 ( -3.387 0.731 0.800) 3.556 0.995 ( -4.459 -0.577 -0.081) 4.497 1.128 ( -0.116 -1.466 1.397) 2.028 1.139 ( 0.155 -3.600 -4.086) 5.448 1.264 ( 1.745 2.593 2.165) 3.802 1.337 ( -0.499 1.751 -0.567) 1.907 1.360 ( 1.907 2.952 1.849) 3.972 1.435 ( -1.677 -1.643 -1.776) 2.943 1.458 ( 1.457 1.621 -0.777) 2.314 1.495 ( 1.704 4.955 4.059) 6.628 1.521 ( -1.132 0.376 0.535) 1.307 1.568 ( 0.549 1.127 -0.879) 1.531 1.699 ( 1.957 -4.640 5.176) 7.222 1.785 ( 1.696 -2.872 2.595) 4.226 1.809 ( 1.845 -0.818 -0.369) 2.052 1.863 ( -0.020 1.519 -2.131) 2.617 2.008 ( -1.664 5.752 5.453) 8.099 2.065 ( -5.006 5.938 5.318) 9.413 2.442 ( 3.793 3.957 -2.440) 6.000 2.603 ( -4.296 4.050 -6.855) 9.047 2.870 ( 5.607 -0.562 0.015) 5.635 3.060 ( 0.758 -0.964 -2.094) 2.426 3.117 ( 1.099 -3.898 -3.172) 5.145 3.269 ( -3.457 -3.658 -3.355) 6.049 4.045 ( 1.580 10.532 1.526) 10.759 4.134 ( -2.638 4.687 1.433) 5.566 4.333 ( 0.597 -1.862 -2.686) 3.323 4.353 ( -0.272 -2.674 -2.304) 3.540 4.614 ( -1.419 3.262 2.148) 4.155 4.689 ( -3.646 3.836 -0.775) 5.349 4.907 ( 0.557 -0.243 0.414) 0.736 4.943 ( -0.585 0.490 -0.397) 0.860 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -5.015 0.311 2.660) 5.685 0.725 ( 5.015 0.311 2.660) 5.685 0.810 ( -5.279 3.196 2.264) 6.573 0.810 ( 5.279 3.196 2.264) 6.573 0.921 ( -2.223 -1.215 -1.544) 2.967 0.921 ( 2.223 -1.215 -1.544) 2.967 1.135 ( -0.498 -2.757 -1.146) 3.027 1.135 ( 0.498 -2.757 -1.146) 3.027 1.307 ( -2.157 2.788 -0.129) 3.527 1.307 ( 2.157 2.788 -0.129) 3.527 1.396 ( -1.936 -2.536 -0.872) 3.307 1.396 ( 1.936 -2.536 -0.872) 3.307 1.486 ( -1.275 0.322 0.795) 1.536 1.486 ( 1.275 0.322 0.795) 1.536 1.553 ( -2.119 2.815 0.118) 3.525 1.553 ( 2.119 2.815 0.118) 3.525 1.769 ( -3.507 -2.545 5.725) 7.180 1.769 ( 3.507 -2.545 5.725) 7.180 1.842 ( -1.512 1.123 -1.497) 2.406 1.842 ( 1.512 1.123 -1.497) 2.406 1.997 ( -1.020 6.086 6.279) 8.803 1.997 ( 1.020 6.086 6.279) 8.803 2.518 ( -3.862 4.489 -4.061) 7.180 2.518 ( 3.862 4.489 -4.061) 7.180 2.988 ( -5.425 -0.914 0.234) 5.507 2.988 ( 5.425 -0.914 0.234) 5.507 3.191 ( -4.072 -4.580 -4.753) 7.756 3.191 ( 4.072 -4.580 -4.753) 7.756 4.083 ( -2.201 7.544 1.799) 8.062 4.083 ( 2.201 7.544 1.799) 8.062 4.343 ( -0.529 -2.602 -2.510) 3.654 4.343 ( 0.529 -2.602 -2.510) 3.654 4.626 ( -2.190 4.231 0.377) 4.779 4.626 ( 2.190 4.231 0.377) 4.779 4.924 ( -1.061 0.153 -0.278) 1.107 4.924 ( 1.061 0.153 -0.278) 1.107 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 6.234 2.747) 6.813 0.557 ( 0.000 5.184 5.598) 7.630 0.850 ( 0.000 3.132 2.640) 4.096 0.896 ( 0.000 -0.117 -4.791) 4.792 0.970 ( 0.000 -5.396 -5.779) 7.907 1.048 ( 0.000 -4.268 -2.995) 5.214 1.056 ( 0.000 1.477 -0.556) 1.578 1.279 ( 0.000 -0.192 1.877) 1.887 1.315 ( 0.000 5.334 1.570) 5.560 1.346 ( 0.000 -4.470 -1.740) 4.797 1.409 ( 0.000 -0.612 1.994) 2.086 1.454 ( 0.000 -0.174 2.422) 2.428 1.491 ( 0.000 0.617 -1.303) 1.442 1.514 ( 0.000 11.815 10.881) 16.063 1.563 ( 0.000 -2.410 0.349) 2.435 1.611 ( 0.000 -3.553 3.115) 4.725 1.637 ( 0.000 4.189 -2.808) 5.043 1.674 ( 0.000 4.693 0.136) 4.695 1.680 ( 0.000 -0.761 0.969) 1.231 1.864 ( 0.000 0.238 -2.249) 2.262 2.249 ( 0.000 3.034 2.939) 4.224 2.267 ( 0.000 4.409 0.367) 4.425 2.311 ( 0.000 7.693 0.291) 7.698 2.795 ( 0.000 6.678 -0.246) 6.683 2.834 ( 0.000 4.711 -10.487) 11.497 2.984 ( 0.000 4.563 -5.642) 7.257 3.119 ( 0.000 -0.662 3.681) 3.740 3.324 ( 0.000 -1.209 -2.416) 2.702 4.218 ( 0.000 5.184 -1.886) 5.516 4.279 ( 0.000 -3.307 0.656) 3.371 4.279 ( 0.000 5.722 0.300) 5.730 4.291 ( 0.000 -0.408 -2.005) 2.046 4.745 ( 0.000 -1.040 3.415) 3.570 4.851 ( 0.000 1.332 -1.195) 1.789 4.900 ( 0.000 0.683 -0.031) 0.684 4.949 ( 0.000 3.711 -1.189) 3.897 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 4.754 5.963 1.652) 7.803 0.611 ( 4.923 4.215 5.263) 8.349 0.851 ( -0.174 3.259 2.856) 4.337 0.874 ( -1.389 -1.658 -5.792) 6.183 0.994 ( -1.521 -1.710 -2.453) 3.354 1.008 ( 0.102 -3.043 -2.622) 4.018 1.061 ( 0.235 -0.182 -1.875) 1.898 1.221 ( -4.024 2.473 1.576) 4.979 1.283 ( -1.795 -0.590 0.366) 1.925 1.358 ( -0.214 -0.319 0.807) 0.893 1.410 ( 0.087 -0.512 2.743) 2.791 1.447 ( -1.202 1.624 1.199) 2.349 1.490 ( -0.232 0.607 -1.602) 1.729 1.528 ( -1.293 -3.464 1.693) 4.067 1.571 ( 3.092 6.616 5.400) 9.082 1.614 ( 0.048 -0.032 2.646) 2.646 1.620 ( -0.774 4.671 -1.216) 4.888 1.687 ( 1.878 -0.126 2.281) 2.957 1.731 ( 3.090 -0.065 0.300) 3.105 1.873 ( 0.762 0.250 -2.196) 2.337 2.169 ( -2.830 5.563 3.172) 7.002 2.291 ( -2.011 8.572 1.517) 8.935 2.391 ( 6.813 2.376 -1.074) 7.295 2.775 ( -2.191 6.281 -4.859) 8.238 2.830 ( 0.391 4.073 -3.704) 5.519 3.008 ( 2.132 3.360 -5.520) 6.804 3.109 ( -1.177 -0.850 2.557) 2.940 3.287 ( -3.341 -1.782 -2.187) 4.373 4.214 ( -0.236 4.537 -0.983) 4.648 4.268 ( -0.482 4.814 -0.837) 4.910 4.284 ( 0.336 -0.725 0.196) 0.823 4.307 ( 0.771 -0.778 -1.086) 1.543 4.710 ( -2.415 1.077 3.272) 4.207 4.832 ( -2.262 3.314 -1.650) 4.338 4.889 ( 0.113 -0.209 0.541) 0.591 4.966 ( 0.561 2.132 -1.398) 2.610 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 6.684 4.590 0.118) 8.109 0.741 ( 7.188 3.302 3.457) 8.633 0.826 ( -2.042 1.918 0.530) 2.851 0.857 ( -0.487 -1.409 -3.804) 4.086 0.926 ( -2.982 -0.215 -1.833) 3.507 1.015 ( -2.002 2.212 2.478) 3.878 1.079 ( 1.429 -1.723 -3.858) 4.460 1.145 ( -2.970 2.166 0.499) 3.710 1.266 ( 0.537 -2.340 0.003) 2.401 1.342 ( -0.814 -0.772 1.254) 1.682 1.401 ( -1.203 -0.377 1.722) 2.134 1.403 ( -2.597 -0.124 -0.514) 2.651 1.491 ( 0.523 -0.390 0.611) 0.894 1.520 ( -0.674 2.175 1.303) 2.624 1.558 ( -0.633 -0.155 -0.583) 0.874 1.606 ( -0.945 -0.707 -0.237) 1.203 1.686 ( 4.039 5.070 6.180) 8.957 1.727 ( 1.634 -1.879 2.214) 3.332 1.790 ( 2.809 -0.682 0.262) 2.903 1.882 ( -0.251 0.010 -1.620) 1.639 2.140 ( -0.066 8.127 4.253) 9.173 2.232 ( -3.454 10.141 3.585) 11.297 2.522 ( 5.673 3.603 -3.024) 7.370 2.709 ( -3.893 6.187 -5.885) 9.384 2.868 ( 3.412 1.062 0.967) 3.702 3.052 ( -0.890 0.085 -1.247) 1.534 3.071 ( 0.156 -0.462 -2.525) 2.571 3.204 ( -4.209 -2.301 -2.349) 5.342 4.215 ( 0.459 5.069 -0.031) 5.089 4.256 ( -0.871 6.687 -0.962) 6.812 4.290 ( 0.340 -1.059 -0.016) 1.112 4.311 ( -0.359 -1.263 -0.668) 1.474 4.683 ( 0.201 3.427 2.087) 4.017 4.774 ( -3.068 4.296 -1.043) 5.381 4.903 ( 1.043 -0.113 -0.278) 1.085 4.959 ( -1.071 1.112 -1.449) 2.118 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -4.945 2.582 -0.217) 5.583 0.758 ( 4.945 2.582 -0.217) 5.583 0.847 ( -1.750 0.600 -2.471) 3.087 0.847 ( 1.750 0.600 -2.471) 3.087 0.929 ( -5.092 2.392 2.071) 5.995 0.929 ( 5.092 2.392 2.071) 5.995 1.104 ( -1.239 -0.290 -0.699) 1.451 1.104 ( 1.239 -0.290 -0.699) 1.451 1.310 ( -2.929 -2.248 -0.556) 3.734 1.310 ( 2.929 -2.248 -0.556) 3.734 1.374 ( -0.655 0.068 0.906) 1.120 1.374 ( 0.655 0.068 0.906) 1.120 1.502 ( -0.590 1.064 1.316) 1.792 1.502 ( 0.590 1.064 1.316) 1.792 1.578 ( -1.656 -0.537 0.211) 1.754 1.578 ( 1.656 -0.537 0.211) 1.754 1.737 ( -0.915 -0.428 2.756) 2.935 1.737 ( 0.915 -0.428 2.756) 2.935 1.851 ( -2.724 -0.133 -0.192) 2.734 1.851 ( 2.724 -0.133 -0.192) 2.734 2.166 ( -2.510 10.509 4.941) 11.880 2.166 ( 2.510 10.509 4.941) 11.880 2.624 ( -4.415 5.575 -4.339) 8.331 2.624 ( 4.415 5.575 -4.339) 8.331 2.962 ( -5.243 -1.382 1.327) 5.582 2.962 ( 5.243 -1.382 1.327) 5.582 3.127 ( -3.303 -1.168 -3.751) 5.133 3.127 ( 3.303 -1.168 -3.751) 5.133 4.233 ( -1.191 6.406 -0.086) 6.516 4.233 ( 1.191 6.406 -0.086) 6.516 4.300 ( -0.577 -1.240 -0.392) 1.423 4.300 ( 0.577 -1.240 -0.392) 1.423 4.714 ( -2.522 4.319 0.242) 5.007 4.714 ( 2.522 4.319 0.242) 5.007 4.930 ( -1.547 0.478 -1.123) 1.970 4.930 ( 1.547 0.478 -1.123) 1.970 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 10.773 -5.010) 11.881 0.643 ( 0.000 3.419 1.839) 3.882 0.863 ( 0.000 -2.671 -7.752) 8.199 0.889 ( 0.000 -0.454 -5.039) 5.059 0.950 ( 0.000 4.612 3.238) 5.636 0.989 ( 0.000 -1.230 -0.909) 1.529 1.108 ( 0.000 3.186 -1.741) 3.631 1.211 ( 0.000 -5.536 2.531) 6.088 1.255 ( 0.000 -4.126 -0.943) 4.232 1.359 ( 0.000 -6.249 -1.714) 6.480 1.403 ( 0.000 1.910 1.976) 2.748 1.419 ( 0.000 1.075 -0.278) 1.110 1.485 ( 0.000 -0.836 0.995) 1.300 1.511 ( 0.000 -2.383 0.201) 2.391 1.609 ( 0.000 -1.710 1.779) 2.468 1.619 ( 0.000 3.558 2.582) 4.396 1.729 ( 0.000 5.344 1.083) 5.453 1.755 ( 0.000 2.457 -2.164) 3.274 1.768 ( 0.000 6.235 1.889) 6.515 1.824 ( 0.000 -4.176 -1.018) 4.298 2.316 ( 0.000 5.278 2.098) 5.679 2.389 ( 0.000 7.734 -0.357) 7.742 2.486 ( 0.000 9.193 1.610) 9.333 2.921 ( 0.000 3.291 -7.845) 8.507 2.939 ( 0.000 7.224 0.049) 7.224 3.078 ( 0.000 4.617 -5.080) 6.865 3.122 ( 0.000 1.038 2.777) 2.965 3.309 ( 0.000 -0.102 -2.359) 2.361 4.204 ( 0.000 -3.511 0.594) 3.561 4.234 ( 0.000 -1.221 -1.550) 1.973 4.303 ( 0.000 1.274 1.587) 2.035 4.417 ( 0.000 6.114 -1.628) 6.327 4.740 ( 0.000 0.310 5.078) 5.087 4.860 ( 0.000 -0.155 -0.567) 0.587 4.925 ( 0.000 1.790 -1.644) 2.430 5.023 ( 0.000 3.233 -3.322) 4.636 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 2.787 7.029 -1.472) 7.703 0.694 ( 3.954 5.335 -1.699) 6.855 0.835 ( -1.019 -1.318 -5.474) 5.721 0.926 ( -1.476 3.234 1.229) 3.761 0.947 ( 2.410 -1.235 -5.338) 5.986 0.992 ( 0.954 1.561 0.039) 1.830 1.100 ( -0.561 2.742 -0.856) 2.926 1.206 ( -0.262 -3.304 2.547) 4.180 1.227 ( -1.874 -4.257 -1.353) 4.844 1.363 ( -2.377 0.912 1.067) 2.760 1.401 ( 0.816 -3.654 -1.368) 3.986 1.429 ( 1.626 -0.870 1.037) 2.116 1.459 ( -2.585 -1.091 1.595) 3.228 1.496 ( -0.656 -0.212 -0.203) 0.719 1.578 ( -1.229 -1.911 0.852) 2.427 1.642 ( -0.568 2.105 1.841) 2.853 1.707 ( -0.810 1.755 -0.853) 2.112 1.766 ( -0.056 3.462 0.165) 3.467 1.776 ( 1.553 4.656 2.157) 5.362 1.840 ( 1.028 -3.461 -1.337) 3.850 2.307 ( 0.190 8.565 2.895) 9.043 2.448 ( 3.208 5.573 -1.218) 6.545 2.484 ( 0.988 8.752 2.271) 9.095 2.892 ( -2.660 4.039 -6.182) 7.848 2.929 ( -0.753 5.979 -0.004) 6.026 3.086 ( 0.591 4.021 -4.600) 6.138 3.105 ( -1.565 0.753 1.716) 2.441 3.269 ( -3.524 0.081 -2.279) 4.198 4.214 ( 0.933 -3.051 0.768) 3.281 4.247 ( 1.269 -0.161 -1.105) 1.690 4.303 ( -0.103 0.778 1.598) 1.780 4.416 ( -0.187 5.903 -1.630) 6.126 4.733 ( -0.354 1.167 4.415) 4.580 4.868 ( 0.594 0.263 -0.998) 1.191 4.906 ( -1.497 2.090 -1.237) 2.853 5.015 ( -0.908 2.429 -3.195) 4.115 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 3.671 4.327 -1.871) 5.975 0.784 ( 3.216 1.454 -3.845) 5.219 0.840 ( 2.077 1.308 -1.933) 3.125 0.888 ( -0.318 3.580 1.595) 3.932 0.954 ( -1.777 3.083 -2.853) 4.561 1.044 ( 2.160 0.744 -1.014) 2.499 1.095 ( 0.216 2.929 -1.035) 3.114 1.172 ( -3.549 -1.156 -2.284) 4.376 1.215 ( 1.355 -1.443 2.189) 2.951 1.305 ( -2.449 -1.574 3.345) 4.434 1.392 ( -0.966 -0.631 0.188) 1.169 1.405 ( -2.166 0.210 0.438) 2.220 1.466 ( 0.586 -2.300 0.597) 2.448 1.508 ( 1.797 -1.800 -0.513) 2.595 1.546 ( -1.879 -2.539 0.590) 3.214 1.603 ( -1.964 1.140 -0.798) 2.407 1.710 ( 0.708 0.044 1.309) 1.489 1.759 ( -0.802 1.314 -0.054) 1.541 1.812 ( 1.759 2.088 1.391) 3.064 1.853 ( 0.128 -2.771 -1.217) 3.029 2.334 ( 2.250 11.014 3.882) 11.893 2.437 ( -1.982 10.129 2.434) 10.604 2.585 ( 6.364 3.353 -1.321) 7.313 2.818 ( -4.376 4.073 -4.372) 7.406 2.922 ( 0.405 4.043 1.240) 4.248 3.042 ( -4.106 -0.037 1.890) 4.520 3.109 ( 1.227 3.149 -4.833) 5.897 3.193 ( -3.259 0.994 -2.961) 4.514 4.239 ( 1.388 -1.789 1.151) 2.540 4.280 ( 1.060 1.771 1.136) 2.356 4.300 ( 0.596 0.171 0.145) 0.636 4.398 ( -1.746 5.009 -0.973) 5.393 4.742 ( 1.444 2.551 2.384) 3.779 4.849 ( -2.544 3.239 -1.211) 4.293 4.904 ( 1.429 0.218 -1.105) 1.820 4.985 ( -1.921 1.303 -2.780) 3.622 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -1.509 0.394 -2.659) 3.083 0.790 ( 1.509 0.394 -2.659) 3.083 0.890 ( -3.201 4.203 -1.956) 5.634 0.890 ( 3.201 4.203 -1.956) 5.634 0.986 ( -6.324 2.994 0.630) 7.026 0.986 ( 6.324 2.994 0.630) 7.026 1.121 ( -1.554 1.739 -2.156) 3.176 1.121 ( 1.554 1.739 -2.156) 3.176 1.259 ( -2.451 -2.157 2.802) 4.302 1.259 ( 2.451 -2.157 2.802) 4.302 1.379 ( -0.234 0.333 0.238) 0.471 1.379 ( 0.234 0.333 0.238) 0.471 1.485 ( -1.850 -2.646 0.827) 3.332 1.485 ( 1.850 -2.646 0.827) 3.332 1.566 ( -1.983 -0.728 -0.814) 2.263 1.566 ( 1.983 -0.728 -0.814) 2.263 1.733 ( -1.463 -0.168 0.791) 1.672 1.733 ( 1.463 -0.168 0.791) 1.672 1.843 ( -1.123 -0.840 -0.256) 1.425 1.843 ( 1.123 -0.840 -0.256) 1.425 2.388 ( -2.710 11.371 3.785) 12.287 2.388 ( 2.710 11.371 3.785) 12.287 2.714 ( -5.821 3.245 -2.891) 7.265 2.714 ( 5.821 3.245 -2.891) 7.265 2.958 ( -3.265 1.415 2.091) 4.127 2.958 ( 3.265 1.415 2.091) 4.127 3.141 ( -1.916 2.059 -4.180) 5.039 3.141 ( 1.916 2.059 -4.180) 5.039 4.267 ( -1.269 -0.302 1.687) 2.132 4.267 ( 1.269 -0.302 1.687) 2.132 4.348 ( -2.877 3.320 -0.389) 4.410 4.348 ( 2.877 3.320 -0.389) 4.410 4.790 ( -2.919 3.349 0.177) 4.446 4.790 ( 2.919 3.349 0.177) 4.446 4.942 ( -2.102 0.607 -2.071) 3.012 4.942 ( 2.102 0.607 -2.071) 3.012 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 2.108 -1.425) 2.544 0.802 ( 0.000 3.611 -5.793) 6.826 0.858 ( 0.000 2.125 -4.058) 4.581 0.898 ( 0.000 1.385 -3.385) 3.658 1.021 ( 0.000 5.096 -0.556) 5.126 1.023 ( 0.000 1.762 2.861) 3.360 1.099 ( 0.000 -4.754 0.996) 4.857 1.146 ( 0.000 -1.239 -0.467) 1.324 1.187 ( 0.000 -2.644 -0.672) 2.728 1.257 ( 0.000 -1.230 -4.345) 4.516 1.406 ( 0.000 -2.213 0.777) 2.345 1.436 ( 0.000 1.612 1.622) 2.286 1.472 ( 0.000 -0.395 -0.713) 0.816 1.488 ( 0.000 -0.325 0.903) 0.959 1.594 ( 0.000 0.526 -0.179) 0.556 1.700 ( 0.000 -0.591 1.104) 1.253 1.712 ( 0.000 -1.977 -0.745) 2.113 1.773 ( 0.000 -0.455 -2.521) 2.562 1.793 ( 0.000 1.915 -1.441) 2.396 1.818 ( 0.000 -1.257 -0.334) 1.301 2.470 ( 0.000 9.190 2.863) 9.626 2.545 ( 0.000 7.273 -0.344) 7.281 2.656 ( 0.000 7.782 2.019) 8.040 2.938 ( 0.000 -1.544 -3.605) 3.921 3.057 ( 0.000 4.567 -0.247) 4.574 3.159 ( 0.000 3.284 -4.376) 5.471 3.167 ( 0.000 3.508 1.192) 3.705 3.311 ( 0.000 -0.231 -2.611) 2.622 4.150 ( 0.000 -1.794 -0.300) 1.818 4.197 ( 0.000 -2.226 -2.324) 3.218 4.345 ( 0.000 3.054 3.959) 5.000 4.503 ( 0.000 2.278 -0.297) 2.297 4.749 ( 0.000 0.753 4.660) 4.721 4.849 ( 0.000 -1.013 -0.340) 1.069 4.968 ( 0.000 2.515 -3.371) 4.206 5.064 ( 0.000 0.835 -4.412) 4.490 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 2.278 1.675 -1.726) 3.313 0.808 ( 0.688 2.522 -4.892) 5.547 0.859 ( 0.691 3.529 -2.254) 4.244 0.949 ( 3.509 0.155 -3.294) 4.816 0.999 ( -0.701 5.316 0.161) 5.364 1.041 ( 0.547 1.762 0.419) 1.892 1.109 ( 1.200 -2.638 1.696) 3.358 1.137 ( -0.372 -2.159 -0.250) 2.205 1.188 ( 0.104 0.851 -2.141) 2.306 1.288 ( 2.427 -3.483 -3.592) 5.561 1.393 ( -1.770 -0.828 2.065) 2.843 1.425 ( -1.039 0.026 0.618) 1.209 1.451 ( -1.575 0.219 0.889) 1.822 1.487 ( 0.304 -0.159 -0.402) 0.529 1.559 ( -2.998 0.234 -0.420) 3.037 1.672 ( -2.917 -2.040 -1.226) 3.765 1.727 ( -0.135 1.432 -0.223) 1.456 1.753 ( 0.661 -2.666 -0.531) 2.798 1.798 ( -0.638 0.186 -1.509) 1.649 1.822 ( 0.389 -0.643 -0.683) 1.016 2.491 ( 1.959 9.260 2.852) 9.885 2.568 ( 2.117 6.270 -0.429) 6.632 2.655 ( -0.057 7.868 2.304) 8.199 2.917 ( -2.048 -1.146 -3.135) 3.916 3.039 ( -1.503 4.634 0.231) 4.877 3.140 ( -2.480 3.238 1.196) 4.251 3.163 ( 0.286 3.014 -4.322) 5.277 3.277 ( -2.881 0.108 -2.628) 3.902 4.168 ( 1.716 -1.440 0.214) 2.250 4.223 ( 2.476 -1.872 -1.909) 3.644 4.340 ( -0.597 2.834 3.997) 4.936 4.495 ( -0.924 1.793 0.047) 2.017 4.756 ( 0.793 1.354 3.729) 4.046 4.862 ( 1.211 -0.817 -0.659) 1.603 4.954 ( -1.378 2.550 -2.943) 4.131 5.047 ( -1.614 0.666 -4.213) 4.560 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 1.959 1.067 -2.242) 3.163 0.822 ( -0.033 1.655 -3.445) 3.822 0.895 ( 2.977 2.575 0.782) 4.014 0.976 ( 0.139 2.212 -1.229) 2.535 1.018 ( 0.661 4.520 -2.110) 5.032 1.064 ( 1.839 0.628 0.611) 2.037 1.136 ( 0.985 -0.184 -2.419) 2.618 1.154 ( 2.114 1.819 0.817) 2.906 1.195 ( 0.850 1.010 -2.176) 2.545 1.310 ( -3.436 0.519 2.224) 4.126 1.351 ( 1.879 -3.200 -1.507) 4.006 1.406 ( -1.808 -0.011 1.066) 2.099 1.428 ( -0.724 -0.780 0.850) 1.362 1.491 ( -0.154 -1.747 -1.361) 2.220 1.496 ( -2.115 -0.261 -0.930) 2.325 1.593 ( -4.024 -2.796 -2.749) 5.618 1.717 ( -0.015 0.649 0.678) 0.939 1.770 ( -1.603 -0.114 -0.619) 1.722 1.788 ( 1.423 -2.886 -0.689) 3.291 1.824 ( -0.229 -1.069 -0.818) 1.365 2.541 ( 2.649 9.132 2.688) 9.882 2.609 ( 0.658 6.802 0.606) 6.860 2.671 ( 2.639 5.288 1.592) 6.121 2.854 ( -4.073 -0.220 -1.860) 4.483 3.010 ( -0.899 4.592 1.108) 4.808 3.073 ( -3.612 3.293 1.394) 5.083 3.169 ( 0.384 2.346 -4.142) 4.776 3.218 ( -2.415 0.794 -3.086) 3.998 4.216 ( 2.772 -0.393 1.463) 3.159 4.292 ( 3.989 -0.993 -0.709) 4.172 4.317 ( -1.607 2.148 3.683) 4.556 4.456 ( -2.934 0.805 0.685) 3.118 4.789 ( 2.434 2.376 1.468) 3.705 4.892 ( 0.949 0.373 -1.569) 1.871 4.918 ( -1.391 1.841 -1.761) 2.902 5.002 ( -2.594 0.285 -3.564) 4.417 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -1.516 1.308 -2.094) 2.897 0.802 ( 1.516 1.308 -2.094) 2.897 0.957 ( -2.299 0.699 0.044) 2.403 0.957 ( 2.299 0.699 0.044) 2.403 1.050 ( -2.484 4.074 -1.358) 4.961 1.050 ( 2.484 4.074 -1.358) 4.961 1.169 ( -1.078 3.470 -3.138) 4.802 1.169 ( 1.078 3.470 -3.138) 4.802 1.237 ( -3.021 -0.359 2.967) 4.250 1.237 ( 3.021 -0.359 2.967) 4.250 1.384 ( -0.185 0.148 0.256) 0.349 1.384 ( 0.185 0.148 0.256) 0.349 1.431 ( -3.204 -2.433 -0.993) 4.143 1.431 ( 3.204 -2.433 -0.993) 4.143 1.527 ( -2.524 -3.120 -2.326) 4.638 1.527 ( 2.524 -3.120 -2.326) 4.638 1.733 ( -1.502 0.156 0.241) 1.529 1.733 ( 1.502 0.156 0.241) 1.529 1.813 ( -0.870 -2.105 -0.745) 2.397 1.813 ( 0.870 -2.105 -0.745) 2.397 2.590 ( -1.944 8.650 2.286) 9.156 2.590 ( 1.944 8.650 2.286) 9.156 2.758 ( -4.958 1.419 -0.385) 5.172 2.758 ( 4.958 1.419 -0.385) 5.172 3.015 ( -1.596 4.123 1.517) 4.674 3.015 ( 1.596 4.123 1.517) 4.674 3.183 ( -1.070 1.506 -3.737) 4.169 3.183 ( 1.070 1.506 -3.737) 4.169 4.273 ( -2.598 1.009 2.848) 3.985 4.273 ( 2.598 1.009 2.848) 3.985 4.379 ( -4.287 -0.073 0.390) 4.305 4.379 ( 4.287 -0.073 0.390) 4.305 4.849 ( -3.147 2.746 -0.554) 4.214 4.849 ( 3.147 2.746 -0.554) 4.214 4.948 ( -2.509 -0.107 -2.466) 3.520 4.948 ( 2.509 -0.107 -2.466) 3.520 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 3.394 -1.746) 3.817 0.810 ( 0.000 -2.149 -2.849) 3.568 0.921 ( 0.000 3.696 -2.046) 4.225 0.924 ( 0.000 2.180 -0.431) 2.223 0.993 ( 0.000 -3.986 1.181) 4.157 0.995 ( 0.000 -3.816 -0.785) 3.896 1.117 ( 0.000 -0.020 -0.030) 0.036 1.130 ( 0.000 -0.703 -0.383) 0.801 1.212 ( 0.000 6.980 -1.588) 7.158 1.271 ( 0.000 0.417 -1.893) 1.938 1.374 ( 0.000 0.277 -1.270) 1.300 1.443 ( 0.000 -3.143 -1.056) 3.316 1.475 ( 0.000 0.313 -0.499) 0.590 1.480 ( 0.000 -0.440 2.016) 2.063 1.597 ( 0.000 -1.399 -2.169) 2.581 1.611 ( 0.000 0.116 -2.278) 2.281 1.750 ( 0.000 -0.738 -2.041) 2.170 1.764 ( 0.000 -2.745 -2.051) 3.427 1.781 ( 0.000 2.404 0.473) 2.450 1.809 ( 0.000 -0.293 -0.504) 0.583 2.623 ( 0.000 5.196 1.613) 5.440 2.648 ( 0.000 2.529 0.299) 2.547 2.785 ( 0.000 5.293 1.270) 5.444 2.877 ( 0.000 -4.161 -0.710) 4.221 3.133 ( 0.000 3.557 -0.724) 3.630 3.186 ( 0.000 -0.956 -2.125) 2.330 3.240 ( 0.000 3.336 -0.788) 3.427 3.290 ( 0.000 -1.820 -2.310) 2.941 4.135 ( 0.000 0.261 -1.364) 1.389 4.156 ( 0.000 -1.700 -2.193) 2.775 4.421 ( 0.000 4.366 4.368) 6.176 4.497 ( 0.000 -2.656 2.761) 3.832 4.778 ( 0.000 2.071 1.957) 2.849 4.820 ( 0.000 -1.907 0.263) 1.926 5.018 ( 0.000 2.421 -4.588) 5.187 5.058 ( 0.000 -1.350 -4.918) 5.100 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.17 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 1.770 3.114 -1.464) 3.869 0.822 ( 1.219 -1.353 -2.090) 2.772 0.917 ( -0.513 2.379 -0.190) 2.441 0.959 ( 2.035 0.884 -2.163) 3.098 0.994 ( 1.014 -2.671 1.643) 3.295 1.018 ( 2.332 -2.480 -0.639) 3.463 1.129 ( 1.500 0.987 -0.263) 1.815 1.153 ( 2.144 -0.720 -1.211) 2.565 1.211 ( -0.010 5.873 -1.401) 6.038 1.282 ( 0.841 -0.083 -2.428) 2.571 1.368 ( -0.753 0.627 -1.208) 1.555 1.418 ( -1.730 -1.592 0.306) 2.371 1.458 ( -1.539 0.520 1.163) 1.998 1.487 ( 0.368 -1.431 -1.459) 2.077 1.574 ( -3.343 0.611 -1.840) 3.864 1.584 ( -1.879 -2.601 -2.463) 4.046 1.730 ( -1.078 -0.109 -1.495) 1.846 1.758 ( -0.663 -2.100 -1.413) 2.616 1.779 ( -0.175 1.514 -0.022) 1.524 1.808 ( -0.370 -0.817 -0.938) 1.297 2.637 ( 1.352 4.818 1.553) 5.239 2.661 ( 1.230 2.336 0.323) 2.659 2.782 ( -0.355 5.005 1.385) 5.205 2.866 ( -1.183 -3.654 -0.531) 3.877 3.121 ( -1.019 4.019 -0.304) 4.157 3.183 ( -0.331 -1.365 -1.954) 2.407 3.213 ( -2.440 3.332 -0.623) 4.177 3.261 ( -2.454 -1.623 -2.179) 3.661 4.160 ( 2.315 0.548 -0.763) 2.498 4.185 ( 2.684 -1.811 -1.659) 3.638 4.411 ( -1.083 4.103 4.349) 6.076 4.483 ( -1.404 -2.684 2.889) 4.186 4.793 ( 1.466 2.266 1.354) 3.019 4.835 ( 1.482 -1.835 -0.066) 2.359 5.003 ( -1.487 2.319 -4.147) 4.978 5.040 ( -1.668 -1.284 -4.578) 5.039 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.33 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 2.048 2.973 -0.922) 3.726 0.855 ( 1.422 0.303 -1.388) 2.010 0.902 ( -0.609 0.023 0.755) 0.971 0.953 ( -1.401 -3.220 -0.083) 3.512 1.066 ( 4.402 1.663 0.829) 4.778 1.087 ( 3.952 0.184 -0.125) 3.958 1.183 ( 3.353 2.154 -1.523) 4.266 1.198 ( 0.983 3.564 -2.001) 4.204 1.228 ( 2.293 0.399 -1.880) 2.991 1.286 ( -0.809 -2.667 -0.021) 2.787 1.342 ( -0.863 3.710 -2.877) 4.773 1.401 ( -0.657 -0.783 0.534) 1.153 1.420 ( -1.119 0.309 -0.274) 1.192 1.477 ( -3.197 -2.884 -2.372) 4.916 1.491 ( -2.456 0.321 -1.721) 3.016 1.511 ( -4.875 -2.888 -2.693) 6.273 1.724 ( 0.480 0.408 -0.851) 1.059 1.749 ( -0.072 -1.506 -0.828) 1.720 1.771 ( -0.659 0.465 -0.287) 0.856 1.792 ( -1.118 -1.572 -1.127) 2.234 2.674 ( 2.139 4.186 1.432) 4.914 2.697 ( 2.175 1.910 0.393) 2.921 2.767 ( -1.165 3.817 1.540) 4.278 2.826 ( -2.658 -2.338 0.009) 3.540 3.102 ( -0.539 4.705 0.319) 4.746 3.152 ( -2.785 3.779 -0.182) 4.698 3.177 ( -0.329 -1.834 -1.691) 2.516 3.209 ( -2.156 -1.619 -1.997) 3.356 4.225 ( 3.844 1.263 0.810) 4.126 4.259 ( 4.376 -1.964 -0.187) 4.800 4.374 ( -2.560 3.348 3.920) 5.756 4.436 ( -3.235 -2.529 2.708) 4.919 4.837 ( 2.735 2.396 -0.012) 3.636 4.877 ( 2.456 -1.522 -0.962) 3.045 4.960 ( -2.570 2.064 -2.975) 4.441 4.993 ( -2.740 -1.158 -3.621) 4.686 ======================= Grid point 192 (72/96) ======================= q-point: (-0.50 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -1.668 3.206 -0.695) 3.680 0.848 ( 1.668 3.206 -0.695) 3.680 0.918 ( -1.759 -3.517 0.487) 3.962 0.918 ( 1.759 -3.517 0.487) 3.962 1.137 ( -0.975 4.164 -0.039) 4.277 1.137 ( 0.975 4.164 -0.039) 4.277 1.203 ( -1.586 -2.093 0.843) 2.758 1.203 ( 1.586 -2.093 0.843) 2.758 1.276 ( -2.618 5.318 -3.130) 6.702 1.276 ( 2.618 5.318 -3.130) 6.702 1.366 ( -2.809 -3.007 -1.488) 4.376 1.366 ( 2.809 -3.007 -1.488) 4.376 1.411 ( -2.713 1.119 -1.313) 3.215 1.411 ( 2.713 1.119 -1.313) 3.215 1.458 ( -1.715 -3.392 -2.627) 4.620 1.458 ( 1.715 -3.392 -2.627) 4.620 1.741 ( -0.950 0.799 -0.437) 1.316 1.741 ( 0.950 0.799 -0.437) 1.316 1.769 ( -0.833 -2.024 -0.854) 2.350 1.769 ( 0.834 -2.024 -0.854) 2.350 2.718 ( -1.591 4.284 1.170) 4.717 2.718 ( 1.591 4.284 1.170) 4.717 2.766 ( -2.549 -0.806 0.712) 2.766 2.766 ( 2.549 -0.806 0.712) 2.766 3.108 ( -1.235 4.778 0.347) 4.947 3.108 ( 1.235 4.778 0.347) 4.947 3.180 ( -0.705 -2.030 -1.809) 2.809 3.180 ( 0.705 -2.030 -1.809) 2.809 4.307 ( -3.823 2.279 2.651) 5.181 4.307 ( 3.823 2.280 2.651) 5.181 4.354 ( -4.551 -2.185 1.567) 5.286 4.354 ( 4.551 -2.185 1.567) 5.286 4.899 ( -3.012 2.231 -1.534) 4.050 4.899 ( 3.012 2.231 -1.534) 4.050 4.934 ( -2.766 -1.297 -2.241) 3.789 4.934 ( 2.766 -1.297 -2.241) 3.789 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 9.623) 9.623 0.768 ( 0.000 0.000 -7.704) 7.704 0.786 ( 0.000 0.000 10.527) 10.527 0.900 ( 0.000 0.000 1.625) 1.625 1.052 ( 0.000 0.000 3.463) 3.463 1.083 ( 0.000 0.000 -3.551) 3.551 1.126 ( 0.000 0.000 -3.989) 3.989 1.134 ( 0.000 0.000 -5.818) 5.818 1.243 ( 0.000 0.000 6.401) 6.401 1.291 ( 0.000 0.000 4.266) 4.266 1.359 ( 0.000 0.000 -1.945) 1.945 1.410 ( 0.000 0.000 5.910) 5.910 1.434 ( 0.000 0.000 -5.218) 5.218 1.468 ( 0.000 0.000 9.671) 9.671 1.513 ( 0.000 0.000 -4.680) 4.680 1.576 ( 0.000 0.000 -1.354) 1.354 1.629 ( 0.000 0.000 0.452) 0.452 1.695 ( 0.000 0.000 -5.773) 5.773 1.838 ( 0.000 0.000 1.613) 1.613 1.846 ( 0.000 0.000 0.736) 0.736 2.206 ( 0.000 0.000 2.497) 2.497 2.221 ( 0.000 0.000 0.933) 0.933 2.252 ( 0.000 0.000 10.498) 10.498 2.488 ( 0.000 0.000 -13.296) 13.296 2.692 ( 0.000 0.000 2.248) 2.248 2.773 ( 0.000 0.000 -5.861) 5.861 3.231 ( 0.000 0.000 3.252) 3.252 3.295 ( 0.000 0.000 -3.436) 3.436 3.987 ( 0.000 0.000 8.822) 8.822 4.152 ( 0.000 0.000 -8.091) 8.091 4.258 ( 0.000 0.000 3.260) 3.260 4.324 ( 0.000 0.000 -3.539) 3.539 4.769 ( 0.000 0.000 0.717) 0.717 4.785 ( 0.000 0.000 -0.912) 0.912 4.911 ( 0.000 0.000 0.575) 0.575 4.914 ( 0.000 0.000 0.272) 0.272 ======================= Grid point 232 (74/96) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.849 0.000 9.162) 9.201 0.766 ( 0.038 0.000 -7.704) 7.704 0.799 ( 1.220 0.000 9.848) 9.923 0.903 ( 0.183 0.000 2.008) 2.016 1.028 ( -2.538 0.000 2.999) 3.929 1.079 ( -0.392 0.000 -4.016) 4.035 1.082 ( -3.985 0.000 -2.431) 4.668 1.122 ( -1.093 0.000 -5.395) 5.504 1.282 ( 3.111 0.000 4.903) 5.806 1.298 ( 0.682 0.000 5.964) 6.003 1.363 ( -0.023 0.000 -2.959) 2.960 1.405 ( -0.696 0.000 -2.450) 2.547 1.414 ( 0.427 0.000 4.679) 4.699 1.488 ( 2.423 0.000 5.451) 5.965 1.500 ( -1.114 0.000 -4.069) 4.219 1.567 ( -1.756 0.000 -1.998) 2.660 1.660 ( 4.103 0.000 1.575) 4.395 1.746 ( 2.578 0.000 -5.278) 5.873 1.847 ( 0.799 0.000 1.514) 1.712 1.854 ( 0.701 0.000 0.734) 1.015 2.141 ( -3.727 0.000 8.155) 8.967 2.187 ( -1.767 0.000 2.790) 3.302 2.316 ( 2.543 0.000 1.676) 3.045 2.448 ( -2.803 0.000 -11.122) 11.470 2.765 ( 5.721 0.000 1.795) 5.996 2.845 ( 6.227 0.000 -6.198) 8.786 3.212 ( -1.868 0.000 3.171) 3.680 3.280 ( -1.615 0.000 -3.746) 4.079 3.997 ( 1.029 0.000 8.075) 8.140 4.138 ( -1.246 0.000 -5.471) 5.611 4.267 ( 0.794 0.000 1.241) 1.473 4.322 ( -0.212 0.000 -3.549) 3.555 4.706 ( -4.960 0.000 1.343) 5.138 4.726 ( -4.317 0.000 -0.826) 4.395 4.922 ( 0.347 0.000 0.705) 0.786 4.931 ( 0.873 0.000 -0.234) 0.904 ======================= Grid point 233 (75/96) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 4.582 0.000 6.155) 7.673 0.780 ( 1.304 0.000 -6.381) 6.513 0.834 ( 2.067 0.000 8.156) 8.414 0.901 ( -0.544 0.000 3.650) 3.690 0.950 ( -4.603 0.000 2.014) 5.024 0.986 ( -4.933 0.000 -1.635) 5.197 1.071 ( -0.253 0.000 -5.150) 5.156 1.096 ( -1.292 0.000 -5.203) 5.361 1.307 ( 0.355 0.000 4.770) 4.783 1.324 ( 0.142 0.000 2.591) 2.594 1.384 ( 2.757 0.000 -0.401) 2.786 1.426 ( 1.615 0.000 -2.999) 3.407 1.427 ( 0.773 0.000 2.153) 2.288 1.473 ( -1.414 0.000 -2.494) 2.867 1.540 ( 1.832 0.000 3.538) 3.984 1.557 ( 0.744 0.000 0.656) 0.992 1.730 ( 2.430 0.000 -0.221) 2.440 1.774 ( 0.153 0.000 -3.816) 3.819 1.865 ( 0.801 0.000 1.284) 1.513 1.869 ( 0.610 0.000 0.802) 1.007 2.092 ( -0.881 0.000 9.299) 9.341 2.144 ( -2.237 0.000 5.258) 5.714 2.349 ( 0.950 0.000 -2.771) 2.929 2.397 ( -1.980 0.000 -8.706) 8.928 2.895 ( 6.671 0.000 2.881) 7.266 2.987 ( 6.753 0.000 -6.216) 9.178 3.151 ( -4.056 0.000 2.750) 4.900 3.225 ( -3.757 0.000 -4.555) 5.904 4.027 ( 1.736 0.000 5.969) 6.216 4.105 ( -1.830 0.000 -1.108) 2.139 4.286 ( 0.917 0.000 -1.427) 1.696 4.315 ( -0.458 0.000 -3.451) 3.481 4.615 ( -3.159 0.000 1.619) 3.549 4.638 ( -3.724 0.000 -0.793) 3.807 4.922 ( -0.199 0.000 0.664) 0.693 4.934 ( -0.485 0.000 -0.479) 0.682 ======================= Grid point 234 (76/96) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -4.434 0.000 0.484) 4.461 0.766 ( 4.434 0.000 0.484) 4.461 0.876 ( -1.829 0.000 6.049) 6.320 0.876 ( 1.829 0.000 6.049) 6.320 0.903 ( -2.008 0.000 -1.156) 2.317 0.903 ( 2.008 0.000 -1.156) 2.317 1.075 ( -0.681 0.000 -5.634) 5.675 1.075 ( 0.681 0.000 -5.634) 5.675 1.316 ( -0.513 0.000 2.985) 3.028 1.316 ( 0.513 0.000 2.985) 3.028 1.433 ( -1.300 0.000 -1.337) 1.865 1.433 ( 1.300 0.000 -1.337) 1.865 1.446 ( -1.140 0.000 -0.348) 1.192 1.446 ( 1.140 0.000 -0.348) 1.192 1.564 ( -0.644 0.000 2.184) 2.277 1.564 ( 0.644 0.000 2.184) 2.277 1.763 ( -0.977 0.000 -2.083) 2.300 1.763 ( 0.977 0.000 -2.083) 2.300 1.875 ( -0.120 0.000 1.008) 1.015 1.875 ( 0.120 0.000 1.008) 1.015 2.102 ( -1.605 0.000 8.307) 8.460 2.102 ( 1.605 0.000 8.307) 8.460 2.367 ( -1.052 0.000 -6.084) 6.174 2.367 ( 1.052 0.000 -6.084) 6.174 3.027 ( -5.563 0.000 3.043) 6.340 3.027 ( 5.563 0.000 3.043) 6.340 3.130 ( -4.946 0.000 -5.509) 7.403 3.130 ( 4.946 0.000 -5.509) 7.403 4.066 ( -1.988 0.000 2.813) 3.444 4.066 ( 1.988 0.000 2.813) 3.444 4.303 ( -0.725 0.000 -2.899) 2.989 4.303 ( 0.725 0.000 -2.899) 2.989 4.590 ( -0.703 0.000 0.399) 0.808 4.590 ( 0.703 0.000 0.399) 0.808 4.923 ( -0.348 0.000 -0.014) 0.348 4.923 ( 0.348 0.000 -0.014) 0.348 ======================= Grid point 238 (77/96) ======================= q-point: ( 0.00 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 2.278 8.625) 8.920 0.695 ( 0.000 -7.142 11.724) 13.728 0.777 ( 0.000 0.824 -7.142) 7.190 0.866 ( 0.000 -3.808 -3.388) 5.097 1.010 ( 0.000 -4.939 -0.973) 5.034 1.061 ( 0.000 -3.903 -4.029) 5.609 1.080 ( 0.000 2.034 4.784) 5.199 1.182 ( 0.000 3.756 -4.687) 6.006 1.292 ( 0.000 1.016 4.909) 5.013 1.346 ( 0.000 2.669 0.728) 2.766 1.394 ( 0.000 3.614 -2.983) 4.686 1.396 ( 0.000 1.801 -4.291) 4.654 1.489 ( 0.000 4.566 5.219) 6.935 1.533 ( 0.000 6.154 8.778) 10.720 1.565 ( 0.000 2.012 -2.313) 3.066 1.592 ( 0.000 1.191 -0.722) 1.393 1.613 ( 0.000 -1.187 2.659) 2.912 1.732 ( 0.000 3.689 -5.664) 6.759 1.775 ( 0.000 -5.000 1.540) 5.231 1.779 ( 0.000 -4.953 0.842) 5.024 2.225 ( 0.000 1.672 1.243) 2.083 2.233 ( 0.000 1.019 0.587) 1.176 2.297 ( 0.000 3.929 9.493) 10.274 2.518 ( 0.000 3.141 -12.882) 13.259 2.713 ( 0.000 2.801 2.449) 3.721 2.796 ( 0.000 2.585 -5.785) 6.336 3.216 ( 0.000 -1.193 3.731) 3.917 3.286 ( 0.000 -0.875 -3.512) 3.620 4.072 ( 0.000 7.333 5.304) 9.050 4.184 ( 0.000 2.941 -5.899) 6.591 4.269 ( 0.000 0.870 2.552) 2.697 4.317 ( 0.000 -0.886 -2.330) 2.493 4.784 ( 0.000 -0.003 -0.036) 0.036 4.786 ( 0.000 1.612 -0.357) 1.651 4.911 ( 0.000 -0.238 0.519) 0.571 4.914 ( 0.000 0.307 0.242) 0.391 ======================= Grid point 239 (78/96) ======================= q-point: ( 0.17 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.315 0.447 8.705) 8.722 0.748 ( 3.700 -3.512 9.566) 10.841 0.768 ( -0.464 0.006 -7.297) 7.312 0.879 ( 0.694 -2.301 -0.977) 2.594 1.008 ( -1.275 -3.840 -2.939) 5.001 1.024 ( -1.973 -3.688 -1.914) 4.600 1.076 ( -0.961 1.823 3.549) 4.104 1.159 ( -1.876 2.813 -3.045) 4.550 1.294 ( 0.013 0.629 3.452) 3.509 1.341 ( -0.647 -0.063 -0.238) 0.692 1.385 ( -0.131 3.992 -1.495) 4.265 1.402 ( 0.476 2.224 -2.846) 3.643 1.464 ( -1.335 2.742 3.727) 4.816 1.518 ( -0.916 3.028 -0.617) 3.223 1.557 ( 0.400 3.468 2.886) 4.529 1.584 ( -1.164 1.193 0.853) 1.872 1.677 ( 4.677 1.578 2.620) 5.588 1.766 ( 2.191 -0.115 -2.680) 3.463 1.792 ( 1.585 -2.149 0.047) 2.671 1.800 ( 1.682 -3.902 0.751) 4.315 2.178 ( -2.776 2.524 5.585) 6.728 2.213 ( -1.430 3.125 2.247) 4.106 2.345 ( 2.604 2.580 2.304) 4.330 2.488 ( -2.303 4.037 -10.895) 11.845 2.773 ( 4.967 1.316 2.026) 5.523 2.851 ( 4.857 1.152 -5.705) 7.581 3.196 ( -2.029 -1.380 3.469) 4.249 3.264 ( -2.152 -1.387 -3.546) 4.374 4.080 ( 0.679 7.067 4.783) 8.560 4.172 ( -1.042 3.110 -3.809) 5.027 4.278 ( 0.671 0.836 0.864) 1.376 4.315 ( -0.220 -0.829 -2.278) 2.435 4.722 ( -4.378 1.383 1.146) 4.732 4.742 ( -3.514 1.900 -1.032) 4.126 4.918 ( 0.325 -0.430 0.915) 1.062 4.932 ( 0.757 0.091 -0.519) 0.922 ======================= Grid point 240 (79/96) ======================= q-point: ( 0.33 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 4.023 0.068 5.441) 6.767 0.769 ( 0.618 -0.953 -5.772) 5.883 0.821 ( 2.734 -0.556 6.631) 7.194 0.877 ( -0.913 -1.734 1.569) 2.510 0.941 ( -3.104 -1.530 0.807) 3.554 1.003 ( -2.179 0.996 -2.411) 3.399 1.053 ( -0.133 -0.509 -0.221) 0.570 1.117 ( -2.114 1.270 -3.198) 4.038 1.295 ( 0.225 -0.688 1.761) 1.904 1.323 ( -0.954 -0.984 -0.888) 1.633 1.398 ( 1.041 1.812 1.466) 2.552 1.413 ( 0.521 0.513 -0.713) 1.022 1.453 ( 0.458 1.601 1.193) 2.048 1.501 ( -0.791 2.135 -2.653) 3.496 1.565 ( -0.171 0.564 1.333) 1.457 1.572 ( 0.048 2.255 1.741) 2.850 1.762 ( 3.361 2.506 1.655) 4.507 1.806 ( 1.364 0.478 -1.807) 2.314 1.822 ( 1.276 -1.453 0.971) 2.164 1.834 ( 1.330 -2.792 0.834) 3.203 2.139 ( -0.894 3.991 7.456) 8.504 2.176 ( -1.966 3.934 4.668) 6.414 2.386 ( 1.441 3.285 -2.657) 4.464 2.443 ( -1.928 4.610 -8.479) 9.842 2.891 ( 6.190 -0.175 2.551) 6.697 2.969 ( 6.109 -1.145 -5.309) 8.174 3.131 ( -4.220 -1.667 2.875) 5.372 3.198 ( -4.189 -2.302 -3.832) 6.127 4.098 ( 1.048 6.267 3.471) 7.240 4.147 ( -1.266 3.858 -0.811) 4.141 4.289 ( 0.376 0.263 -0.947) 1.052 4.307 ( -0.504 -0.713 -2.176) 2.344 4.647 ( -2.397 2.918 1.406) 4.030 4.671 ( -2.983 3.154 -1.107) 4.480 4.918 ( -0.156 -0.402 0.718) 0.838 4.932 ( -0.562 -0.105 -0.713) 0.914 ======================= Grid point 241 (80/96) ======================= q-point: (-0.50 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.666 -0.958 0.391) 3.809 0.750 ( 3.666 -0.958 0.391) 3.809 0.848 ( -1.617 -1.655 0.579) 2.385 0.848 ( 1.617 -1.655 0.579) 2.385 0.941 ( -2.870 2.614 3.805) 5.436 0.941 ( 2.870 2.614 3.805) 5.436 1.075 ( -1.822 -0.348 -4.442) 4.813 1.075 ( 1.822 -0.348 -4.442) 4.813 1.305 ( -0.739 -1.137 0.080) 1.358 1.305 ( 0.739 -1.137 0.080) 1.358 1.415 ( -0.460 -0.384 1.867) 1.961 1.415 ( 0.460 -0.384 1.867) 1.961 1.478 ( -1.488 2.079 -1.276) 2.857 1.478 ( 1.488 2.079 -1.276) 2.857 1.567 ( -0.411 0.481 0.873) 1.078 1.567 ( 0.411 0.481 0.873) 1.078 1.808 ( -1.070 3.145 -1.108) 3.502 1.808 ( 1.070 3.145 -1.108) 3.502 1.844 ( -0.442 -2.806 1.664) 3.292 1.844 ( 0.442 -2.806 1.664) 3.292 2.142 ( -1.093 4.351 7.226) 8.505 2.142 ( 1.093 4.351 7.226) 8.505 2.411 ( -1.224 4.251 -5.940) 7.406 2.411 ( 1.224 4.251 -5.940) 7.406 3.017 ( -5.527 -0.908 2.704) 6.220 3.017 ( 5.527 -0.908 2.704) 6.220 3.098 ( -5.126 -2.672 -4.494) 7.322 3.098 ( 5.126 -2.672 -4.494) 7.322 4.121 ( -1.215 5.063 1.627) 5.455 4.121 ( 1.215 5.063 1.627) 5.455 4.297 ( -0.441 -0.454 -1.830) 1.937 4.297 ( 0.441 -0.454 -1.830) 1.937 4.631 ( -0.732 3.748 0.118) 3.821 4.631 ( 0.732 3.748 0.118) 3.821 4.920 ( -0.424 -0.272 -0.127) 0.520 4.920 ( 0.424 -0.272 -0.127) 0.520 ======================= Grid point 245 (81/96) ======================= q-point: ( 0.00 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 -2.598 9.207) 9.567 0.673 ( 0.000 2.075 6.253) 6.588 0.768 ( 0.000 -4.823 -9.076) 10.278 0.792 ( 0.000 0.380 -5.916) 5.928 0.950 ( 0.000 -0.688 2.027) 2.141 0.994 ( 0.000 -2.443 -2.569) 3.545 1.110 ( 0.000 1.089 5.623) 5.728 1.236 ( 0.000 0.502 -6.629) 6.648 1.320 ( 0.000 -0.935 1.173) 1.500 1.333 ( 0.000 2.261 0.097) 2.263 1.459 ( 0.000 -3.095 1.989) 3.679 1.471 ( 0.000 2.300 -0.076) 2.301 1.499 ( 0.000 -2.364 1.699) 2.911 1.538 ( 0.000 0.735 -2.636) 2.737 1.597 ( 0.000 1.552 0.494) 1.629 1.617 ( 0.000 0.181 -1.228) 1.241 1.704 ( 0.000 0.317 2.140) 2.163 1.705 ( 0.000 -0.460 1.479) 1.549 1.721 ( 0.000 5.872 6.393) 8.680 1.813 ( 0.000 3.094 -3.169) 4.429 2.266 ( 0.000 2.631 -0.126) 2.634 2.268 ( 0.000 3.250 -0.200) 3.256 2.405 ( 0.000 7.309 8.799) 11.439 2.612 ( 0.000 6.176 -11.969) 13.468 2.811 ( 0.000 6.684 2.160) 7.025 2.880 ( 0.000 5.606 -4.823) 7.396 3.193 ( 0.000 -0.992 3.917) 4.041 3.266 ( 0.000 -1.057 -3.538) 3.693 4.211 ( 0.000 4.698 1.070) 4.818 4.247 ( 0.000 2.171 -2.336) 3.189 4.289 ( 0.000 2.135 0.379) 2.168 4.290 ( 0.000 -0.905 0.348) 0.970 4.794 ( 0.000 1.238 1.955) 2.314 4.826 ( 0.000 2.094 -1.456) 2.551 4.907 ( 0.000 -0.175 0.690) 0.711 4.925 ( 0.000 0.964 -1.174) 1.519 ======================= Grid point 246 (82/96) ======================= q-point: ( 0.17 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 1.943 -0.387 7.082) 7.354 0.722 ( 3.707 0.008 4.972) 6.202 0.749 ( 0.066 -1.449 -5.977) 6.151 0.842 ( 2.874 -0.756 -4.867) 5.702 0.946 ( -0.152 -1.502 -0.143) 1.517 0.966 ( -2.344 -1.575 -1.629) 3.260 1.107 ( -0.453 1.092 5.073) 5.209 1.204 ( -2.751 0.953 -3.847) 4.825 1.298 ( -1.506 -1.247 1.470) 2.447 1.331 ( -0.393 1.743 -1.908) 2.614 1.454 ( -1.375 0.967 1.532) 2.274 1.471 ( -0.277 1.788 -0.478) 1.871 1.484 ( -1.112 -0.925 1.847) 2.346 1.524 ( -0.399 -2.464 -1.920) 3.149 1.579 ( -0.917 0.610 0.821) 1.374 1.599 ( -0.607 0.140 -1.105) 1.268 1.729 ( 1.934 0.745 2.146) 2.983 1.736 ( 1.526 0.080 1.808) 2.368 1.761 ( 3.127 2.694 3.995) 5.744 1.827 ( 1.110 1.890 -2.636) 3.429 2.239 ( -0.577 4.480 3.900) 5.968 2.303 ( 1.152 5.210 -1.987) 5.693 2.422 ( 1.658 5.850 6.284) 8.744 2.598 ( -1.236 6.743 -10.720) 12.724 2.834 ( 2.237 4.889 2.338) 5.863 2.905 ( 2.336 4.278 -4.849) 6.876 3.168 ( -2.356 -1.182 3.443) 4.336 3.234 ( -2.970 -1.455 -3.236) 4.627 4.214 ( 0.296 4.647 1.053) 4.774 4.244 ( -0.177 3.425 -1.722) 3.838 4.291 ( 0.118 -0.287 0.364) 0.478 4.296 ( 0.395 1.122 -0.221) 1.210 4.759 ( -2.551 2.420 2.115) 4.103 4.797 ( -2.356 3.186 -1.911) 4.400 4.907 ( 0.109 -0.586 1.308) 1.437 4.936 ( 0.333 0.357 -1.598) 1.671 ======================= Grid point 247 (83/96) ======================= q-point: ( 0.33 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 3.998 0.985 3.300) 5.276 0.745 ( 0.683 -1.347 -4.556) 4.800 0.827 ( 3.778 0.579 3.650) 5.285 0.858 ( -1.506 0.685 0.263) 1.675 0.915 ( -0.951 -0.755 0.956) 1.546 0.982 ( 3.475 -1.198 -5.321) 6.467 1.078 ( -2.807 1.602 3.656) 4.879 1.136 ( -3.623 0.616 -1.830) 4.106 1.279 ( -0.158 -0.884 1.282) 1.565 1.316 ( -1.028 0.933 -2.582) 2.932 1.415 ( -1.676 -0.488 1.644) 2.398 1.429 ( -2.085 0.315 0.254) 2.123 1.497 ( 1.131 1.438 0.989) 2.080 1.532 ( 0.633 0.020 -1.724) 1.837 1.566 ( -0.353 -0.403 1.808) 1.885 1.591 ( -0.442 -0.124 -0.816) 0.936 1.765 ( 1.251 -1.153 1.616) 2.347 1.768 ( 1.576 -1.933 1.335) 2.829 1.813 ( 1.867 0.846 1.895) 2.791 1.847 ( 0.570 0.569 -1.844) 2.012 2.246 ( 1.184 7.317 6.174) 9.647 2.306 ( -0.790 8.362 2.128) 8.665 2.469 ( 2.652 5.158 -0.530) 5.824 2.565 ( -1.924 7.233 -8.224) 11.120 2.901 ( 4.145 1.541 2.582) 5.121 2.969 ( 3.756 1.456 -4.428) 5.986 3.099 ( -4.329 -1.375 2.580) 5.223 3.153 ( -4.634 -1.913 -2.883) 5.783 4.223 ( 0.530 5.019 0.833) 5.115 4.241 ( -0.195 5.070 -0.861) 5.147 4.292 ( 0.007 0.167 0.198) 0.259 4.299 ( -0.147 0.533 -0.519) 0.758 4.718 ( -1.093 3.944 1.668) 4.419 4.749 ( -2.080 4.290 -1.528) 5.006 4.907 ( -0.019 -0.644 0.792) 1.021 4.930 ( -0.791 -0.098 -1.471) 1.673 ======================= Grid point 248 (84/96) ======================= q-point: (-0.50 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -2.326 0.060 -0.783) 2.455 0.742 ( 2.326 0.060 -0.783) 2.455 0.830 ( -0.360 0.208 -0.012) 0.416 0.830 ( 0.360 0.208 -0.012) 0.416 0.986 ( -5.382 1.747 3.710) 6.766 0.986 ( 5.382 1.747 3.710) 6.766 1.062 ( -3.676 -0.418 -3.429) 5.044 1.062 ( 3.676 -0.418 -3.429) 5.044 1.291 ( -1.182 0.020 -0.701) 1.374 1.291 ( 1.182 0.020 -0.701) 1.374 1.402 ( -0.440 -1.056 1.279) 1.716 1.402 ( 0.440 -1.056 1.279) 1.716 1.523 ( -1.250 1.878 0.617) 2.338 1.523 ( 1.250 1.878 0.617) 2.338 1.576 ( -1.001 -0.437 -0.241) 1.118 1.576 ( 1.001 -0.437 -0.241) 1.118 1.782 ( -0.250 -2.842 1.530) 3.237 1.782 ( 0.250 -2.842 1.530) 3.237 1.843 ( -0.993 0.262 -0.552) 1.166 1.843 ( 0.993 0.262 -0.552) 1.166 2.278 ( -1.676 8.976 5.561) 10.691 2.278 ( 1.676 8.976 5.561) 10.691 2.521 ( -2.340 6.504 -5.238) 8.672 2.521 ( 2.340 6.504 -5.238) 8.672 2.998 ( -5.135 -0.745 2.444) 5.735 2.998 ( 5.135 -0.745 2.444) 5.735 3.056 ( -4.601 -0.998 -3.468) 5.847 3.056 ( 4.601 -0.998 -3.468) 5.847 4.234 ( -0.480 5.615 0.117) 5.637 4.234 ( 0.480 5.615 0.117) 5.637 4.294 ( -0.205 0.331 -0.205) 0.440 4.294 ( 0.205 0.331 -0.205) 0.440 4.717 ( -0.893 4.540 0.071) 4.627 4.717 ( 0.893 4.540 0.071) 4.627 4.913 ( -0.647 -0.377 -0.518) 0.910 4.913 ( 0.647 -0.377 -0.518) 0.910 ======================= Grid point 252 (85/96) ======================= q-point: ( 0.00 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 4.825 2.071) 5.251 0.679 ( 0.000 -1.147 -0.618) 1.302 0.737 ( 0.000 2.065 -2.512) 3.252 0.792 ( 0.000 0.186 -4.733) 4.737 0.979 ( 0.000 1.026 -0.130) 1.034 0.981 ( 0.000 3.409 0.054) 3.409 1.129 ( 0.000 0.839 3.631) 3.727 1.207 ( 0.000 -2.265 -3.786) 4.412 1.263 ( 0.000 -6.157 2.807) 6.766 1.315 ( 0.000 -6.090 -2.589) 6.617 1.423 ( 0.000 1.629 0.375) 1.672 1.424 ( 0.000 0.612 0.364) 0.712 1.506 ( 0.000 -1.543 0.897) 1.784 1.514 ( 0.000 -2.782 -0.028) 2.782 1.644 ( 0.000 -0.540 1.724) 1.807 1.650 ( 0.000 3.871 0.781) 3.949 1.694 ( 0.000 2.767 -1.447) 3.122 1.710 ( 0.000 -0.501 -2.370) 2.422 1.821 ( 0.000 -2.258 0.632) 2.345 1.824 ( 0.000 1.562 1.162) 1.947 2.356 ( 0.000 6.952 1.664) 7.149 2.379 ( 0.000 7.618 -0.796) 7.659 2.571 ( 0.000 8.876 7.432) 11.577 2.746 ( 0.000 6.759 -9.868) 11.961 2.950 ( 0.000 6.711 1.328) 6.841 2.995 ( 0.000 5.491 -3.385) 6.450 3.182 ( 0.000 0.083 3.487) 3.488 3.251 ( 0.000 -0.253 -3.513) 3.522 4.211 ( 0.000 -3.334 0.171) 3.339 4.215 ( 0.000 -2.235 -0.438) 2.278 4.340 ( 0.000 3.849 2.195) 4.431 4.382 ( 0.000 5.440 -2.043) 5.810 4.828 ( 0.000 1.840 3.529) 3.980 4.854 ( 0.000 0.677 -0.152) 0.694 4.904 ( 0.000 -0.116 0.099) 0.152 4.951 ( 0.000 1.423 -3.899) 4.150 ======================= Grid point 253 (86/96) ======================= q-point: ( 0.17 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 2.621 4.316 1.292) 5.212 0.695 ( 1.317 -1.101 -2.277) 2.851 0.767 ( 3.107 2.427 0.815) 4.026 0.837 ( 3.735 0.448 -5.102) 6.338 0.955 ( -1.746 2.039 1.134) 2.914 0.978 ( -0.506 2.661 -1.262) 2.989 1.124 ( -0.443 0.760 2.888) 3.019 1.184 ( -1.901 -2.195 -2.913) 4.113 1.265 ( 0.227 -3.965 3.487) 5.285 1.333 ( 0.948 -3.633 -3.353) 5.034 1.412 ( -0.658 -0.312 1.759) 1.904 1.436 ( 0.971 -1.294 -0.464) 1.683 1.485 ( -2.471 -1.312 0.815) 2.913 1.493 ( -1.305 -0.275 -0.174) 1.345 1.596 ( -1.822 -0.994 1.162) 2.379 1.626 ( -2.613 1.931 -1.975) 3.802 1.720 ( 1.911 0.100 1.340) 2.336 1.743 ( 1.325 0.935 -1.218) 2.028 1.819 ( 0.042 -0.688 0.723) 0.999 1.826 ( 0.134 -0.769 0.017) 0.781 2.369 ( 1.608 8.335 3.059) 9.023 2.417 ( 2.983 6.729 -1.994) 7.626 2.573 ( 0.235 8.624 7.151) 11.205 2.737 ( -0.896 6.745 -9.112) 11.372 2.948 ( -0.045 5.971 1.859) 6.254 3.002 ( 0.631 4.946 -3.709) 6.214 3.155 ( -2.575 -0.027 2.999) 3.953 3.215 ( -3.261 -0.258 -3.141) 4.535 4.226 ( 1.342 -2.639 0.419) 2.990 4.233 ( 1.634 -1.398 -0.433) 2.194 4.340 ( -0.122 3.623 2.148) 4.214 4.381 ( -0.157 5.389 -2.049) 5.767 4.810 ( -1.297 2.423 3.209) 4.225 4.849 ( -0.738 1.695 -1.176) 2.191 4.898 ( -0.347 -0.274 0.930) 1.030 4.947 ( -0.515 0.690 -3.582) 3.684 ======================= Grid point 254 (87/96) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 3.026 2.652 -0.414) 4.045 0.727 ( 1.656 -0.153 -2.331) 2.864 0.844 ( 2.830 2.066 1.917) 3.994 0.894 ( 0.147 2.350 -2.983) 3.800 0.932 ( 1.037 2.697 2.602) 3.888 0.990 ( 2.911 1.978 -3.426) 4.911 1.103 ( -2.114 0.999 1.241) 2.647 1.132 ( -3.062 -0.886 -1.791) 3.656 1.275 ( 0.788 -0.404 3.464) 3.575 1.332 ( -1.048 -0.201 -1.802) 2.094 1.391 ( -1.247 -1.389 1.721) 2.539 1.419 ( -2.740 -0.807 -0.270) 2.869 1.474 ( 1.267 -2.281 0.436) 2.645 1.489 ( 1.969 -2.676 -1.125) 3.507 1.561 ( -1.962 -2.198 1.034) 3.123 1.583 ( -1.648 -0.781 -1.157) 2.160 1.741 ( 0.400 -0.524 1.434) 1.578 1.755 ( -0.039 -0.062 -0.260) 0.270 1.824 ( 0.386 -0.305 0.044) 0.494 1.831 ( 0.267 -1.890 -0.869) 2.097 2.417 ( 2.741 9.286 4.204) 10.556 2.472 ( 1.520 7.892 -0.550) 8.056 2.591 ( 1.936 7.108 3.617) 8.207 2.707 ( -2.126 6.566 -6.865) 9.735 2.957 ( 1.146 3.927 2.575) 4.834 3.021 ( 1.366 3.481 -4.096) 5.546 3.084 ( -4.064 0.059 2.440) 4.741 3.135 ( -4.017 0.278 -2.896) 4.960 4.261 ( 1.973 -0.765 1.082) 2.377 4.278 ( 2.629 0.599 -0.654) 2.775 4.330 ( -0.926 2.979 2.149) 3.788 4.370 ( -1.098 4.828 -1.897) 5.302 4.790 ( -0.430 3.086 2.338) 3.895 4.825 ( -1.437 3.178 -1.391) 3.755 4.895 ( 0.175 -0.496 0.561) 0.769 4.929 ( -1.125 0.005 -2.704) 2.929 ======================= Grid point 255 (88/96) ======================= q-point: (-0.50 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -0.502 0.452 -1.414) 1.567 0.747 ( 0.502 0.452 -1.414) 1.567 0.868 ( -1.333 3.605 -0.486) 3.874 0.868 ( 1.333 3.605 -0.486) 3.874 1.017 ( -5.269 1.635 2.327) 5.988 1.017 ( 5.269 1.635 2.327) 5.988 1.070 ( -3.404 1.037 -2.925) 4.606 1.070 ( 3.404 1.037 -2.925) 4.606 1.301 ( -1.690 0.676 1.117) 2.135 1.301 ( 1.690 0.676 1.117) 2.135 1.381 ( -0.576 -0.912 0.127) 1.087 1.381 ( 0.576 -0.912 0.127) 1.087 1.510 ( -1.941 -3.777 1.554) 4.522 1.510 ( 1.941 -3.777 1.554) 4.522 1.545 ( -2.047 -1.978 -1.390) 3.168 1.545 ( 2.047 -1.978 -1.390) 3.168 1.748 ( -0.438 -0.734 0.623) 1.058 1.748 ( 0.438 -0.734 0.623) 1.058 1.832 ( -0.207 -1.171 -0.620) 1.342 1.832 ( 0.207 -1.171 -0.620) 1.342 2.467 ( -1.700 9.435 3.572) 10.231 2.467 ( 1.700 9.435 3.572) 10.231 2.650 ( -3.226 6.109 -3.051) 7.552 2.650 ( 3.226 6.109 -3.051) 7.552 3.002 ( -3.237 1.397 2.448) 4.292 3.002 ( 3.237 1.397 2.448) 4.292 3.065 ( -2.686 1.727 -3.466) 4.713 3.065 ( 2.686 1.727 -3.466) 4.713 4.301 ( -1.716 1.227 1.659) 2.683 4.301 ( 1.716 1.227 1.659) 2.683 4.333 ( -2.375 3.295 -1.093) 4.206 4.333 ( 2.375 3.295 -1.093) 4.206 4.797 ( -1.054 3.384 0.406) 3.568 4.797 ( 1.054 3.384 0.406) 3.568 4.907 ( -0.918 -0.227 -1.224) 1.547 4.907 ( 0.918 -0.227 -1.224) 1.547 ======================= Grid point 259 (89/96) ======================= q-point: ( 0.00 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 1.623 0.269) 1.645 0.712 ( 0.000 3.765 -3.189) 4.934 0.806 ( 0.000 4.462 -0.796) 4.533 0.830 ( 0.000 3.896 -2.956) 4.890 1.033 ( 0.000 4.008 1.338) 4.226 1.055 ( 0.000 2.307 -0.166) 2.313 1.129 ( 0.000 -5.649 2.126) 6.036 1.144 ( 0.000 0.401 0.810) 0.904 1.169 ( 0.000 -1.888 -1.168) 2.220 1.182 ( 0.000 -4.478 -3.248) 5.532 1.429 ( 0.000 -2.993 1.445) 3.324 1.455 ( 0.000 -1.293 -0.936) 1.596 1.466 ( 0.000 0.836 1.209) 1.470 1.489 ( 0.000 1.690 -0.829) 1.882 1.609 ( 0.000 -2.002 1.876) 2.744 1.659 ( 0.000 -4.411 -3.006) 5.338 1.731 ( 0.000 2.677 1.018) 2.864 1.759 ( 0.000 2.652 -1.799) 3.204 1.761 ( 0.000 -2.128 1.183) 2.434 1.794 ( 0.000 -3.423 -1.900) 3.915 2.516 ( 0.000 8.232 1.678) 8.401 2.537 ( 0.000 7.585 -0.616) 7.610 2.731 ( 0.000 6.686 5.622) 8.735 2.847 ( 0.000 2.855 -5.816) 6.479 3.058 ( 0.000 4.204 0.534) 4.238 3.087 ( 0.000 4.007 -2.707) 4.836 3.201 ( 0.000 1.682 2.375) 2.910 3.255 ( 0.000 0.291 -3.075) 3.089 4.151 ( 0.000 -2.449 0.372) 2.478 4.165 ( 0.000 -2.481 -1.092) 2.711 4.418 ( 0.000 3.939 3.500) 5.269 4.475 ( 0.000 3.737 -2.360) 4.420 4.851 ( 0.000 0.261 5.320) 5.326 4.857 ( 0.000 -0.260 1.298) 1.324 4.906 ( 0.000 0.550 -2.549) 2.608 4.967 ( 0.000 0.007 -5.498) 5.498 ======================= Grid point 260 (90/96) ======================= q-point: ( 0.17 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 1.714 1.844 -0.016) 2.517 0.729 ( 1.448 3.462 -2.929) 4.761 0.838 ( 3.064 4.520 0.475) 5.482 0.878 ( 3.980 3.206 -3.378) 6.126 1.017 ( -1.266 4.028 1.483) 4.475 1.041 ( -0.752 2.026 -0.706) 2.273 1.131 ( -0.517 -2.414 0.143) 2.473 1.144 ( -0.943 0.756 -1.022) 1.583 1.167 ( 2.136 -3.679 2.546) 4.958 1.225 ( 2.836 -4.914 -3.100) 6.465 1.434 ( 0.350 -2.358 1.435) 2.782 1.439 ( -1.764 1.282 1.015) 2.406 1.461 ( -0.735 -0.032 0.132) 0.748 1.476 ( -0.802 0.059 -0.843) 1.165 1.562 ( -3.676 -1.726 1.281) 4.258 1.612 ( -3.909 -3.226 -3.561) 6.194 1.746 ( 0.242 1.955 1.219) 2.317 1.758 ( 0.635 -3.334 1.209) 3.603 1.769 ( 0.058 1.315 -1.371) 1.900 1.793 ( 0.167 -3.087 -2.078) 3.725 2.537 ( 1.891 7.956 1.678) 8.348 2.558 ( 2.013 6.943 -0.688) 7.262 2.730 ( -0.108 6.576 5.337) 8.470 2.837 ( -1.043 2.817 -5.214) 6.018 3.050 ( -0.622 4.275 1.116) 4.462 3.089 ( 0.118 3.907 -3.051) 4.959 3.173 ( -2.576 1.759 2.184) 3.808 3.222 ( -2.838 0.615 -2.883) 4.092 4.178 ( 2.511 -1.968 0.729) 3.272 4.195 ( 2.860 -2.024 -1.108) 3.675 4.413 ( -0.542 3.695 3.559) 5.159 4.471 ( -0.537 3.471 -2.306) 4.202 4.843 ( -0.635 0.736 4.604) 4.705 4.862 ( 0.411 -0.103 0.813) 0.916 4.902 ( -0.433 0.654 -1.905) 2.060 4.955 ( -1.095 -0.060 -5.130) 5.246 ======================= Grid point 261 (91/96) ======================= q-point: ( 0.33 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 1.924 2.165 -0.243) 2.906 0.762 ( 1.427 2.810 -2.350) 3.932 0.912 ( 3.240 3.529 1.304) 4.965 0.949 ( 1.415 1.938 -2.195) 3.252 1.005 ( 0.847 4.984 1.470) 5.265 1.049 ( 2.259 3.413 -2.339) 4.714 1.105 ( -2.037 -0.604 0.177) 2.132 1.128 ( -0.490 1.193 -1.840) 2.247 1.228 ( 3.538 -3.133 3.308) 5.768 1.289 ( 3.321 -3.757 -2.896) 5.790 1.384 ( -3.243 0.504 3.162) 4.558 1.422 ( -2.377 0.775 -0.158) 2.505 1.441 ( -0.440 -0.996 0.722) 1.306 1.461 ( -1.301 -0.698 -1.541) 2.135 1.489 ( -2.598 -3.657 0.672) 4.536 1.530 ( -3.278 -4.654 -3.301) 6.581 1.737 ( -0.352 -0.350 1.183) 1.283 1.756 ( -0.964 -0.225 -0.764) 1.250 1.782 ( 1.062 -2.206 0.188) 2.456 1.799 ( 0.176 -2.083 -1.461) 2.550 2.586 ( 2.635 7.368 1.838) 8.038 2.610 ( 2.579 6.079 -0.629) 6.633 2.726 ( -0.143 5.691 3.922) 6.913 2.802 ( -2.397 2.760 -3.551) 5.097 3.040 ( -0.158 4.177 2.053) 4.657 3.092 ( 0.003 3.389 -3.136) 4.617 3.109 ( -2.934 2.435 1.834) 4.231 3.158 ( -2.952 1.532 -2.980) 4.465 4.247 ( 3.951 -0.557 1.618) 4.305 4.274 ( 4.520 -0.749 -1.141) 4.721 4.389 ( -1.937 2.823 3.510) 4.903 4.443 ( -2.352 2.460 -1.939) 3.917 4.835 ( 0.069 1.510 2.939) 3.305 4.869 ( -0.145 1.151 -0.863) 1.446 4.892 ( -0.187 0.254 -0.497) 0.588 4.928 ( -1.375 -0.193 -3.798) 4.044 ======================= Grid point 262 (92/96) ======================= q-point: (-0.50 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.683 2.301 -0.952) 2.582 0.771 ( 0.683 2.301 -0.952) 2.582 0.948 ( -0.713 2.722 -0.603) 2.878 0.948 ( 0.713 2.722 -0.603) 2.878 1.051 ( -2.933 2.556 1.284) 4.097 1.051 ( 2.933 2.556 1.284) 4.097 1.108 ( -2.030 3.184 -2.716) 4.652 1.108 ( 2.030 3.184 -2.716) 4.652 1.303 ( -3.484 -0.883 3.316) 4.890 1.303 ( 3.484 -0.883 3.316) 4.890 1.366 ( -3.041 -0.890 -2.013) 3.754 1.366 ( 3.041 -0.890 -2.013) 3.754 1.426 ( -0.563 -3.509 0.269) 3.564 1.426 ( 0.563 -3.509 0.269) 3.564 1.488 ( -1.283 -3.599 -1.401) 4.070 1.488 ( 1.283 -3.599 -1.401) 4.070 1.739 ( -0.539 -0.380 0.282) 0.717 1.739 ( 0.539 -0.380 0.282) 0.717 1.797 ( -0.407 -2.221 -0.661) 2.353 1.797 ( 0.407 -2.221 -0.661) 2.353 2.631 ( -1.093 6.908 1.472) 7.147 2.631 ( 1.093 6.908 1.472) 7.147 2.746 ( -2.454 3.336 -0.578) 4.182 2.746 ( 2.454 3.336 -0.578) 4.182 3.053 ( -1.598 3.479 2.351) 4.493 3.053 ( 1.598 3.479 2.351) 4.493 3.112 ( -1.446 2.631 -3.373) 4.515 3.112 ( 1.446 2.631 -3.373) 4.515 4.326 ( -3.088 1.318 2.256) 4.045 4.326 ( 3.088 1.318 2.256) 4.045 4.374 ( -3.857 0.853 -0.849) 4.041 4.374 ( 3.857 0.853 -0.849) 4.041 4.849 ( -1.199 1.962 0.457) 2.345 4.849 ( 1.199 1.962 0.457) 2.345 4.903 ( -1.020 -0.187 -1.795) 2.073 4.903 ( 1.020 -0.187 -1.795) 2.073 ======================= Grid point 266 (93/96) ======================= q-point: ( 0.00 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 2.901 0.361) 2.923 0.759 ( 0.000 0.842 -2.240) 2.393 0.897 ( 0.000 4.367 -0.272) 4.376 0.908 ( 0.000 3.531 -1.071) 3.690 0.989 ( 0.000 -4.944 0.228) 4.949 0.998 ( 0.000 -5.235 -0.430) 5.253 1.128 ( 0.000 -0.110 0.944) 0.951 1.138 ( 0.000 -1.089 0.389) 1.156 1.190 ( 0.000 7.180 0.170) 7.182 1.226 ( 0.000 3.709 -2.665) 4.568 1.364 ( 0.000 -2.653 0.382) 2.680 1.392 ( 0.000 -4.367 -2.495) 5.029 1.502 ( 0.000 1.440 1.769) 2.280 1.515 ( 0.000 0.278 1.027) 1.064 1.571 ( 0.000 -2.584 -0.627) 2.659 1.573 ( 0.000 -1.555 -1.297) 2.024 1.715 ( 0.000 -1.063 -0.990) 1.453 1.724 ( 0.000 -2.371 -1.745) 2.944 1.788 ( 0.000 1.506 0.219) 1.522 1.796 ( 0.000 0.737 -0.663) 0.991 2.645 ( 0.000 4.047 0.675) 4.103 2.651 ( 0.000 3.381 -0.024) 3.381 2.820 ( 0.000 2.565 2.174) 3.362 2.857 ( 0.000 -1.288 -1.492) 1.971 3.128 ( 0.000 2.861 0.257) 2.873 3.147 ( 0.000 1.402 -1.703) 2.206 3.233 ( 0.000 1.188 0.185) 1.202 3.250 ( 0.000 -0.727 -1.615) 1.771 4.121 ( 0.000 -0.576 -0.188) 0.606 4.127 ( 0.000 -1.169 -0.863) 1.453 4.489 ( 0.000 2.971 2.585) 3.938 4.518 ( 0.000 0.366 -0.390) 0.534 4.846 ( 0.000 -0.287 4.936) 4.945 4.849 ( 0.000 -0.436 2.887) 2.919 4.925 ( 0.000 1.291 -4.784) 4.955 4.953 ( 0.000 -1.299 -5.791) 5.935 ======================= Grid point 267 (94/96) ======================= q-point: ( 0.17 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 2.099 3.178 0.465) 3.837 0.782 ( 1.990 1.464 -1.902) 3.118 0.914 ( 0.785 2.301 0.137) 2.435 0.927 ( 1.708 1.440 -1.183) 2.528 1.007 ( 1.504 -3.356 0.061) 3.678 1.009 ( 2.206 -2.856 -0.303) 3.621 1.139 ( 0.950 0.136 0.944) 1.346 1.149 ( 1.116 -0.914 0.193) 1.455 1.191 ( 0.117 6.355 -0.058) 6.356 1.225 ( 0.007 3.995 -3.009) 5.001 1.363 ( -0.200 -3.605 0.677) 3.673 1.392 ( -0.038 -4.851 -2.230) 5.339 1.485 ( -1.641 1.180 1.552) 2.549 1.493 ( -1.978 0.421 1.115) 2.309 1.540 ( -3.128 -0.646 -1.237) 3.425 1.547 ( -2.560 -1.683 -1.547) 3.432 1.709 ( -0.122 -1.110 -0.239) 1.142 1.725 ( 0.070 -2.656 -1.651) 3.128 1.782 ( -0.596 1.166 0.167) 1.320 1.790 ( -0.604 0.330 -0.766) 1.030 2.659 ( 1.278 3.775 0.647) 4.038 2.665 ( 1.262 3.152 -0.012) 3.395 2.816 ( -0.452 2.381 1.979) 3.129 2.849 ( -0.843 -1.065 -1.297) 1.878 3.124 ( -0.354 3.081 0.637) 3.166 3.146 ( -0.083 1.274 -1.678) 2.109 3.207 ( -2.244 1.303 0.211) 2.603 3.224 ( -2.285 -0.522 -1.505) 2.786 4.154 ( 3.153 -0.377 0.110) 3.178 4.162 ( 3.313 -1.140 -0.746) 3.582 4.480 ( -1.039 2.775 2.682) 3.996 4.509 ( -1.085 0.170 -0.224) 1.121 4.847 ( 0.172 0.144 4.195) 4.201 4.855 ( 0.591 -0.497 2.252) 2.381 4.920 ( -0.507 1.126 -4.149) 4.329 4.943 ( -0.894 -1.075 -5.288) 5.470 ======================= Grid point 268 (95/96) ======================= q-point: ( 0.33 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 2.205 3.785 0.534) 4.413 0.825 ( 1.812 2.969 -1.503) 3.790 0.919 ( -0.050 -2.004 1.037) 2.257 0.940 ( -0.427 -2.736 -1.020) 2.951 1.080 ( 4.927 1.844 0.649) 5.301 1.090 ( 5.093 0.795 -0.070) 5.155 1.156 ( 0.650 3.980 -0.280) 4.043 1.176 ( 0.983 1.262 -1.481) 2.180 1.204 ( 1.427 2.266 0.495) 2.724 1.241 ( 2.158 0.554 -2.992) 3.731 1.344 ( -2.263 -3.836 1.831) 4.816 1.390 ( -0.415 -5.529 -2.491) 6.078 1.433 ( -3.092 0.243 1.428) 3.415 1.442 ( -3.580 -1.418 0.304) 3.862 1.461 ( -3.129 0.824 -1.414) 3.531 1.470 ( -4.180 -0.059 -1.922) 4.601 1.718 ( 0.852 -0.781 0.199) 1.173 1.730 ( 0.478 -1.840 -0.978) 2.138 1.766 ( -0.839 0.094 -0.063) 0.847 1.772 ( -1.032 -0.539 -0.724) 1.371 2.695 ( 2.143 3.334 0.679) 4.021 2.701 ( 2.225 2.680 -0.004) 3.484 2.797 ( -1.440 1.774 1.496) 2.731 2.819 ( -2.048 -0.568 -0.753) 2.255 3.116 ( -0.239 3.237 1.123) 3.434 3.143 ( -0.313 1.088 -1.434) 1.827 3.156 ( -2.214 1.772 0.295) 2.851 3.174 ( -2.114 -0.106 -1.485) 2.586 4.243 ( 5.208 0.226 0.900) 5.290 4.256 ( 5.460 -0.934 -0.360) 5.551 4.439 ( -3.088 2.110 2.615) 4.564 4.465 ( -3.362 -0.272 0.083) 3.374 4.857 ( 0.800 0.919 2.136) 2.459 4.872 ( 1.006 -0.501 0.595) 1.272 4.905 ( -0.959 0.834 -2.453) 2.763 4.920 ( -1.227 -0.632 -3.715) 3.963 ======================= Grid point 269 (96/96) ======================= q-point: (-0.50 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -0.761 4.287 -0.267) 4.363 0.838 ( 0.761 4.287 -0.267) 4.363 0.925 ( -0.719 -3.838 0.142) 3.907 0.925 ( 0.719 -3.838 0.142) 3.907 1.145 ( -0.655 5.332 1.121) 5.487 1.145 ( 0.655 5.332 1.121) 5.487 1.187 ( -1.094 3.637 -2.478) 4.534 1.187 ( 1.094 3.637 -2.478) 4.534 1.261 ( -4.600 -2.097 1.851) 5.384 1.261 ( 4.600 -2.097 1.851) 5.384 1.317 ( -4.943 -4.260 -3.112) 7.229 1.317 ( 4.943 -4.260 -3.112) 7.229 1.402 ( -0.738 0.431 -0.007) 0.855 1.402 ( 0.738 0.431 -0.007) 0.855 1.425 ( -0.793 -2.140 -0.775) 2.410 1.425 ( 0.793 -2.140 -0.775) 2.410 1.736 ( -0.516 0.229 -0.125) 0.578 1.736 ( 0.516 0.229 -0.125) 0.578 1.755 ( -0.289 -1.742 -0.498) 1.835 1.755 ( 0.289 -1.742 -0.498) 1.835 2.735 ( -0.656 3.686 0.525) 3.780 2.735 ( 0.656 3.686 0.525) 3.780 2.776 ( -1.075 -0.362 0.247) 1.161 2.776 ( 1.075 -0.362 0.247) 1.161 3.121 ( -0.848 2.834 0.962) 3.111 3.121 ( 0.848 2.834 0.962) 3.111 3.147 ( -0.567 0.391 -1.566) 1.711 3.147 ( 0.567 0.391 -1.566) 1.711 4.352 ( -4.399 1.277 1.701) 4.886 4.352 ( 4.399 1.277 1.701) 4.886 4.373 ( -4.761 -0.773 0.265) 4.830 4.373 ( 4.761 -0.773 0.265) 4.830 4.879 ( -1.179 1.152 -0.367) 1.689 4.879 ( 1.179 1.152 -0.367) 1.689 4.896 ( -1.025 -0.605 -1.437) 1.866 4.896 ( 1.025 -0.605 -1.437) 1.866 =================== 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 3/16632 10.0 25.554 31.070 29.757 0.000 0.000 -0.000 3/16632 20.0 6.545 8.810 7.690 0.000 0.000 -0.000 3/16632 30.0 3.545 4.935 4.154 0.000 0.000 -0.000 3/16632 40.0 2.417 3.425 2.833 0.000 0.000 -0.000 3/16632 50.0 1.840 2.636 2.158 0.000 0.000 -0.000 3/16632 60.0 1.492 2.151 1.749 0.000 0.000 -0.000 3/16632 70.0 1.258 1.822 1.474 0.000 0.000 -0.000 3/16632 80.0 1.089 1.583 1.276 0.000 0.000 -0.000 3/16632 90.0 0.962 1.401 1.126 0.000 0.000 -0.000 3/16632 100.0 0.862 1.258 1.008 0.000 0.000 -0.000 3/16632 110.0 0.781 1.141 0.913 0.000 0.000 -0.000 3/16632 120.0 0.714 1.045 0.835 0.000 0.000 -0.000 3/16632 130.0 0.658 0.964 0.769 0.000 0.000 -0.000 3/16632 140.0 0.611 0.894 0.713 0.000 0.000 -0.000 3/16632 150.0 0.569 0.834 0.665 0.000 0.000 -0.000 3/16632 160.0 0.533 0.782 0.623 0.000 0.000 -0.000 3/16632 170.0 0.502 0.736 0.586 0.000 0.000 -0.000 3/16632 180.0 0.474 0.695 0.553 0.000 0.000 -0.000 3/16632 190.0 0.449 0.658 0.524 0.000 0.000 -0.000 3/16632 200.0 0.426 0.625 0.497 0.000 0.000 -0.000 3/16632 210.0 0.406 0.596 0.473 0.000 0.000 -0.000 3/16632 220.0 0.387 0.569 0.452 0.000 0.000 -0.000 3/16632 230.0 0.370 0.544 0.432 0.000 0.000 -0.000 3/16632 240.0 0.355 0.521 0.414 0.000 0.000 -0.000 3/16632 250.0 0.341 0.500 0.397 0.000 0.000 -0.000 3/16632 260.0 0.328 0.481 0.382 0.000 0.000 -0.000 3/16632 270.0 0.315 0.463 0.368 0.000 0.000 -0.000 3/16632 280.0 0.304 0.447 0.355 0.000 0.000 -0.000 3/16632 290.0 0.294 0.431 0.342 0.000 0.000 -0.000 3/16632 300.0 0.284 0.417 0.331 0.000 0.000 -0.000 3/16632 310.0 0.275 0.404 0.320 0.000 0.000 -0.000 3/16632 320.0 0.266 0.391 0.310 0.000 0.000 -0.000 3/16632 330.0 0.258 0.379 0.301 0.000 0.000 -0.000 3/16632 340.0 0.250 0.368 0.292 0.000 0.000 -0.000 3/16632 350.0 0.243 0.358 0.284 0.000 0.000 -0.000 3/16632 360.0 0.237 0.348 0.276 0.000 0.000 -0.000 3/16632 370.0 0.230 0.338 0.268 0.000 0.000 -0.000 3/16632 380.0 0.224 0.329 0.261 0.000 0.000 -0.000 3/16632 390.0 0.218 0.321 0.255 0.000 0.000 -0.000 3/16632 400.0 0.213 0.313 0.248 0.000 0.000 -0.000 3/16632 410.0 0.208 0.305 0.242 0.000 0.000 -0.000 3/16632 420.0 0.203 0.298 0.236 0.000 0.000 -0.000 3/16632 430.0 0.198 0.291 0.231 0.000 0.000 -0.000 3/16632 440.0 0.194 0.285 0.226 0.000 0.000 -0.000 3/16632 450.0 0.189 0.278 0.221 0.000 0.000 -0.000 3/16632 460.0 0.185 0.272 0.216 0.000 0.000 -0.000 3/16632 470.0 0.181 0.266 0.211 0.000 0.000 -0.000 3/16632 480.0 0.177 0.261 0.207 0.000 0.000 -0.000 3/16632 490.0 0.174 0.256 0.203 0.000 0.000 -0.000 3/16632 500.0 0.170 0.250 0.199 0.000 0.000 -0.000 3/16632 510.0 0.167 0.246 0.195 0.000 0.000 -0.000 3/16632 520.0 0.164 0.241 0.191 0.000 0.000 -0.000 3/16632 530.0 0.161 0.236 0.187 0.000 0.000 -0.000 3/16632 540.0 0.158 0.232 0.184 0.000 0.000 -0.000 3/16632 550.0 0.155 0.228 0.181 0.000 0.000 -0.000 3/16632 560.0 0.152 0.224 0.177 0.000 0.000 -0.000 3/16632 570.0 0.149 0.220 0.174 0.000 0.000 -0.000 3/16632 580.0 0.147 0.216 0.171 0.000 0.000 -0.000 3/16632 590.0 0.144 0.212 0.168 0.000 0.000 -0.000 3/16632 600.0 0.142 0.209 0.166 0.000 0.000 -0.000 3/16632 610.0 0.140 0.205 0.163 0.000 0.000 -0.000 3/16632 620.0 0.137 0.202 0.160 0.000 0.000 -0.000 3/16632 630.0 0.135 0.199 0.158 0.000 0.000 -0.000 3/16632 640.0 0.133 0.196 0.155 0.000 0.000 -0.000 3/16632 650.0 0.131 0.193 0.153 0.000 0.000 -0.000 3/16632 660.0 0.129 0.190 0.150 0.000 0.000 -0.000 3/16632 670.0 0.127 0.187 0.148 0.000 0.000 -0.000 3/16632 680.0 0.125 0.184 0.146 0.000 0.000 -0.000 3/16632 690.0 0.124 0.182 0.144 0.000 0.000 -0.000 3/16632 700.0 0.122 0.179 0.142 0.000 0.000 -0.000 3/16632 710.0 0.120 0.176 0.140 0.000 0.000 -0.000 3/16632 720.0 0.118 0.174 0.138 0.000 0.000 -0.000 3/16632 730.0 0.117 0.172 0.136 0.000 0.000 -0.000 3/16632 740.0 0.115 0.169 0.134 0.000 0.000 -0.000 3/16632 750.0 0.114 0.167 0.132 0.000 0.000 -0.000 3/16632 760.0 0.112 0.165 0.131 0.000 0.000 -0.000 3/16632 770.0 0.111 0.163 0.129 0.000 0.000 -0.000 3/16632 780.0 0.109 0.161 0.127 0.000 0.000 -0.000 3/16632 790.0 0.108 0.159 0.126 0.000 0.000 -0.000 3/16632 800.0 0.107 0.157 0.124 0.000 0.000 -0.000 3/16632 810.0 0.105 0.155 0.123 0.000 0.000 -0.000 3/16632 820.0 0.104 0.153 0.121 0.000 0.000 -0.000 3/16632 830.0 0.103 0.151 0.120 0.000 0.000 -0.000 3/16632 840.0 0.101 0.149 0.118 0.000 0.000 -0.000 3/16632 850.0 0.100 0.147 0.117 0.000 0.000 -0.000 3/16632 860.0 0.099 0.146 0.115 0.000 0.000 -0.000 3/16632 870.0 0.098 0.144 0.114 0.000 0.000 -0.000 3/16632 880.0 0.097 0.142 0.113 0.000 0.000 -0.000 3/16632 890.0 0.096 0.141 0.112 0.000 0.000 -0.000 3/16632 900.0 0.095 0.139 0.110 0.000 0.000 -0.000 3/16632 910.0 0.094 0.138 0.109 0.000 0.000 -0.000 3/16632 920.0 0.093 0.136 0.108 0.000 0.000 -0.000 3/16632 930.0 0.092 0.135 0.107 0.000 0.000 -0.000 3/16632 940.0 0.091 0.133 0.106 0.000 0.000 -0.000 3/16632 950.0 0.090 0.132 0.105 0.000 0.000 -0.000 3/16632 960.0 0.089 0.131 0.103 0.000 0.000 -0.000 3/16632 970.0 0.088 0.129 0.102 0.000 0.000 -0.000 3/16632 980.0 0.087 0.128 0.101 0.000 0.000 -0.000 3/16632 990.0 0.086 0.127 0.100 0.000 0.000 -0.000 3/16632 1000.0 0.085 0.125 0.099 0.000 0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m6117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:58:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|