----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.114920235000000 -7.909848175000000 0.000000000000000 b 2.114920235000000 7.909848175000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982101510000000 Atomic positions (fractional): *1 Se 0.06273493822159 0.93726506177841 0.75000000000000 78.960 2 Se 0.93726506177841 0.06273493822159 0.25000000000000 78.960 *3 Se 0.62052842584313 0.37947157415687 0.04520279147718 78.960 4 Se 0.62052842584313 0.37947157415687 0.45479720852282 78.960 5 Se 0.37947157415687 0.62052842584313 0.54520279147718 78.960 6 Se 0.37947157415687 0.62052842584313 0.95479720852282 78.960 *7 Cd 0.53949879940324 0.46050120059676 0.25000000000000 112.411 8 Cd 0.46050120059676 0.53949879940324 0.75000000000000 112.411 *9 Cs 0.74522789254694 0.25477210745306 0.75000000000000 132.905 10 Cs 0.25477210745306 0.74522789254694 0.25000000000000 132.905 *11 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.229840470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.819696349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982101510000000 Atomic positions (fractional): *1 Se 0.50000000000000 0.43726506177841 0.75000000000000 78.960 > 1 2 Se 0.00000000000000 0.06273493822159 0.25000000000000 78.960 > 2 *3 Se 0.00000000000000 0.37947157415687 0.04520279147718 78.960 > 3 4 Se 0.00000000000000 0.37947157415687 0.45479720852282 78.960 > 4 5 Se 0.50000000000000 0.12052842584313 0.54520279147718 78.960 > 5 6 Se 0.50000000000000 0.12052842584313 0.95479720852282 78.960 > 6 7 Se 0.00000000000000 0.93726506177841 0.75000000000000 78.960 > 1 8 Se 0.50000000000000 0.56273493822159 0.25000000000000 78.960 > 2 9 Se 0.50000000000000 0.87947157415687 0.04520279147718 78.960 > 3 10 Se 0.50000000000000 0.87947157415687 0.45479720852282 78.960 > 4 11 Se 0.00000000000000 0.62052842584313 0.54520279147718 78.960 > 5 12 Se 0.00000000000000 0.62052842584313 0.95479720852282 78.960 > 6 *13 Cd 0.00000000000000 0.46050120059676 0.25000000000000 112.411 > 7 14 Cd 0.50000000000000 0.03949879940324 0.75000000000000 112.411 > 8 15 Cd 0.50000000000000 0.96050120059676 0.25000000000000 112.411 > 7 16 Cd 0.00000000000000 0.53949879940324 0.75000000000000 112.411 > 8 *17 Cs 0.00000000000000 0.25477210745306 0.75000000000000 132.905 > 9 18 Cs 0.50000000000000 0.24522789254694 0.25000000000000 132.905 > 10 19 Cs 0.50000000000000 0.75477210745306 0.75000000000000 132.905 > 9 20 Cs 0.00000000000000 0.74522789254694 0.25000000000000 132.905 > 10 *21 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 11 22 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 12 23 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 11 24 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.689521410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.819696349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.964203019999999 Atomic positions (fractional): *1 Se 0.16666666666667 0.43726506177841 0.37500000000000 78.960 > 1 2 Se 0.50000000000000 0.43726506177841 0.37500000000000 78.960 > 1 3 Se 0.83333333333333 0.43726506177841 0.37500000000000 78.960 > 1 4 Se 0.16666666666667 0.43726506177841 0.87500000000000 78.960 > 1 5 Se 0.50000000000000 0.43726506177841 0.87500000000000 78.960 > 1 6 Se 0.83333333333333 0.43726506177841 0.87500000000000 78.960 > 1 7 Se 0.00000000000000 0.06273493822159 0.12500000000000 78.960 > 2 8 Se 0.33333333333333 0.06273493822159 0.12500000000000 78.960 > 2 9 Se 0.66666666666667 0.06273493822159 0.12500000000000 78.960 > 2 10 Se 0.00000000000000 0.06273493822159 0.62500000000000 78.960 > 2 11 Se 0.33333333333333 0.06273493822159 0.62500000000000 78.960 > 2 12 Se 0.66666666666667 0.06273493822159 0.62500000000000 78.960 > 2 *13 Se 0.00000000000000 0.37947157415687 0.02260139573859 78.960 > 3 14 Se 0.33333333333333 0.37947157415687 0.02260139573859 78.960 > 3 15 Se 0.66666666666667 0.37947157415687 0.02260139573859 78.960 > 3 16 Se 0.00000000000000 0.37947157415687 0.52260139573859 78.960 > 3 17 Se 0.33333333333333 0.37947157415687 0.52260139573859 78.960 > 3 18 Se 0.66666666666667 0.37947157415687 0.52260139573859 78.960 > 3 19 Se 0.00000000000000 0.37947157415687 0.22739860426141 78.960 > 4 20 Se 0.33333333333333 0.37947157415687 0.22739860426141 78.960 > 4 21 Se 0.66666666666667 0.37947157415687 0.22739860426141 78.960 > 4 22 Se 0.00000000000000 0.37947157415687 0.72739860426141 78.960 > 4 23 Se 0.33333333333333 0.37947157415687 0.72739860426141 78.960 > 4 24 Se 0.66666666666667 0.37947157415687 0.72739860426141 78.960 > 4 25 Se 0.16666666666667 0.12052842584313 0.27260139573859 78.960 > 5 26 Se 0.50000000000000 0.12052842584313 0.27260139573859 78.960 > 5 27 Se 0.83333333333333 0.12052842584313 0.27260139573859 78.960 > 5 28 Se 0.16666666666667 0.12052842584313 0.77260139573859 78.960 > 5 29 Se 0.50000000000000 0.12052842584313 0.77260139573859 78.960 > 5 30 Se 0.83333333333333 0.12052842584313 0.77260139573859 78.960 > 5 31 Se 0.16666666666667 0.12052842584313 0.47739860426141 78.960 > 6 32 Se 0.50000000000000 0.12052842584313 0.47739860426141 78.960 > 6 33 Se 0.83333333333333 0.12052842584313 0.47739860426141 78.960 > 6 34 Se 0.16666666666667 0.12052842584313 0.97739860426141 78.960 > 6 35 Se 0.50000000000000 0.12052842584313 0.97739860426141 78.960 > 6 36 Se 0.83333333333333 0.12052842584313 0.97739860426141 78.960 > 6 37 Se 0.00000000000000 0.93726506177841 0.37500000000000 78.960 > 1 38 Se 0.33333333333333 0.93726506177841 0.37500000000000 78.960 > 1 39 Se 0.66666666666667 0.93726506177841 0.37500000000000 78.960 > 1 40 Se 0.00000000000000 0.93726506177841 0.87500000000000 78.960 > 1 41 Se 0.33333333333333 0.93726506177841 0.87500000000000 78.960 > 1 42 Se 0.66666666666667 0.93726506177841 0.87500000000000 78.960 > 1 43 Se 0.16666666666667 0.56273493822159 0.12500000000000 78.960 > 2 44 Se 0.50000000000000 0.56273493822159 0.12500000000000 78.960 > 2 45 Se 0.83333333333333 0.56273493822159 0.12500000000000 78.960 > 2 46 Se 0.16666666666667 0.56273493822159 0.62500000000000 78.960 > 2 47 Se 0.50000000000000 0.56273493822159 0.62500000000000 78.960 > 2 48 Se 0.83333333333333 0.56273493822159 0.62500000000000 78.960 > 2 49 Se 0.16666666666667 0.87947157415687 0.02260139573859 78.960 > 3 50 Se 0.50000000000000 0.87947157415687 0.02260139573859 78.960 > 3 51 Se 0.83333333333333 0.87947157415687 0.02260139573859 78.960 > 3 52 Se 0.16666666666667 0.87947157415687 0.52260139573859 78.960 > 3 53 Se 0.50000000000000 0.87947157415687 0.52260139573859 78.960 > 3 54 Se 0.83333333333333 0.87947157415687 0.52260139573859 78.960 > 3 55 Se 0.16666666666667 0.87947157415687 0.22739860426141 78.960 > 4 56 Se 0.50000000000000 0.87947157415687 0.22739860426141 78.960 > 4 57 Se 0.83333333333333 0.87947157415687 0.22739860426141 78.960 > 4 58 Se 0.16666666666667 0.87947157415687 0.72739860426141 78.960 > 4 59 Se 0.50000000000000 0.87947157415687 0.72739860426141 78.960 > 4 60 Se 0.83333333333333 0.87947157415687 0.72739860426141 78.960 > 4 61 Se 0.00000000000000 0.62052842584313 0.27260139573859 78.960 > 5 62 Se 0.33333333333333 0.62052842584313 0.27260139573859 78.960 > 5 63 Se 0.66666666666667 0.62052842584313 0.27260139573859 78.960 > 5 64 Se 0.00000000000000 0.62052842584313 0.77260139573859 78.960 > 5 65 Se 0.33333333333333 0.62052842584313 0.77260139573859 78.960 > 5 66 Se 0.66666666666667 0.62052842584313 0.77260139573859 78.960 > 5 67 Se 0.00000000000000 0.62052842584313 0.47739860426141 78.960 > 6 68 Se 0.33333333333333 0.62052842584313 0.47739860426141 78.960 > 6 69 Se 0.66666666666667 0.62052842584313 0.47739860426141 78.960 > 6 70 Se 0.00000000000000 0.62052842584313 0.97739860426141 78.960 > 6 71 Se 0.33333333333333 0.62052842584313 0.97739860426141 78.960 > 6 72 Se 0.66666666666667 0.62052842584313 0.97739860426141 78.960 > 6 *73 Cd 0.00000000000000 0.46050120059676 0.12500000000000 112.411 > 7 74 Cd 0.33333333333333 0.46050120059676 0.12500000000000 112.411 > 7 75 Cd 0.66666666666667 0.46050120059676 0.12500000000000 112.411 > 7 76 Cd 0.00000000000000 0.46050120059676 0.62500000000000 112.411 > 7 77 Cd 0.33333333333333 0.46050120059676 0.62500000000000 112.411 > 7 78 Cd 0.66666666666667 0.46050120059676 0.62500000000000 112.411 > 7 79 Cd 0.16666666666667 0.03949879940324 0.37500000000000 112.411 > 8 80 Cd 0.50000000000000 0.03949879940324 0.37500000000000 112.411 > 8 81 Cd 0.83333333333333 0.03949879940324 0.37500000000000 112.411 > 8 82 Cd 0.16666666666667 0.03949879940324 0.87500000000000 112.411 > 8 83 Cd 0.50000000000000 0.03949879940324 0.87500000000000 112.411 > 8 84 Cd 0.83333333333333 0.03949879940324 0.87500000000000 112.411 > 8 85 Cd 0.16666666666667 0.96050120059676 0.12500000000000 112.411 > 7 86 Cd 0.50000000000000 0.96050120059676 0.12500000000000 112.411 > 7 87 Cd 0.83333333333333 0.96050120059676 0.12500000000000 112.411 > 7 88 Cd 0.16666666666667 0.96050120059676 0.62500000000000 112.411 > 7 89 Cd 0.50000000000000 0.96050120059676 0.62500000000000 112.411 > 7 90 Cd 0.83333333333333 0.96050120059676 0.62500000000000 112.411 > 7 91 Cd 0.00000000000000 0.53949879940324 0.37500000000000 112.411 > 8 92 Cd 0.33333333333333 0.53949879940324 0.37500000000000 112.411 > 8 93 Cd 0.66666666666667 0.53949879940324 0.37500000000000 112.411 > 8 94 Cd 0.00000000000000 0.53949879940324 0.87500000000000 112.411 > 8 95 Cd 0.33333333333333 0.53949879940324 0.87500000000000 112.411 > 8 96 Cd 0.66666666666667 0.53949879940324 0.87500000000000 112.411 > 8 *97 Cs 0.00000000000000 0.25477210745306 0.37500000000000 132.905 > 9 98 Cs 0.33333333333333 0.25477210745306 0.37500000000000 132.905 > 9 99 Cs 0.66666666666667 0.25477210745306 0.37500000000000 132.905 > 9 100 Cs 0.00000000000000 0.25477210745306 0.87500000000000 132.905 > 9 101 Cs 0.33333333333333 0.25477210745306 0.87500000000000 132.905 > 9 102 Cs 0.66666666666667 0.25477210745306 0.87500000000000 132.905 > 9 103 Cs 0.16666666666667 0.24522789254694 0.12500000000000 132.905 > 10 104 Cs 0.50000000000000 0.24522789254694 0.12500000000000 132.905 > 10 105 Cs 0.83333333333333 0.24522789254694 0.12500000000000 132.905 > 10 106 Cs 0.16666666666667 0.24522789254694 0.62500000000000 132.905 > 10 107 Cs 0.50000000000000 0.24522789254694 0.62500000000000 132.905 > 10 108 Cs 0.83333333333333 0.24522789254694 0.62500000000000 132.905 > 10 109 Cs 0.16666666666667 0.75477210745306 0.37500000000000 132.905 > 9 110 Cs 0.50000000000000 0.75477210745306 0.37500000000000 132.905 > 9 111 Cs 0.83333333333333 0.75477210745306 0.37500000000000 132.905 > 9 112 Cs 0.16666666666667 0.75477210745306 0.87500000000000 132.905 > 9 113 Cs 0.50000000000000 0.75477210745306 0.87500000000000 132.905 > 9 114 Cs 0.83333333333333 0.75477210745306 0.87500000000000 132.905 > 9 115 Cs 0.00000000000000 0.74522789254694 0.12500000000000 132.905 > 10 116 Cs 0.33333333333333 0.74522789254694 0.12500000000000 132.905 > 10 117 Cs 0.66666666666667 0.74522789254694 0.12500000000000 132.905 > 10 118 Cs 0.00000000000000 0.74522789254694 0.62500000000000 132.905 > 10 119 Cs 0.33333333333333 0.74522789254694 0.62500000000000 132.905 > 10 120 Cs 0.66666666666667 0.74522789254694 0.62500000000000 132.905 > 10 *121 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 11 122 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 11 123 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 11 124 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 11 125 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 11 126 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 11 127 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 12 128 Tb 0.33333333333333 0.00000000000000 0.25000000000000 158.925 > 12 129 Tb 0.66666666666667 0.00000000000000 0.25000000000000 158.925 > 12 130 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 12 131 Tb 0.33333333333333 0.00000000000000 0.75000000000000 158.925 > 12 132 Tb 0.66666666666667 0.00000000000000 0.75000000000000 158.925 > 12 133 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 11 134 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 11 135 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 11 136 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 11 137 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 11 138 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 11 139 Tb 0.16666666666667 0.50000000000000 0.25000000000000 158.925 > 12 140 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 12 141 Tb 0.83333333333333 0.50000000000000 0.25000000000000 158.925 > 12 142 Tb 0.16666666666667 0.50000000000000 0.75000000000000 158.925 > 12 143 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 12 144 Tb 0.83333333333333 0.50000000000000 0.75000000000000 158.925 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8459514 0.0000000 0.0000000 0.0000000 4.6612779 0.0000000 0.0000000 0.0000000 6.7189663 -------------------------- Born effective charges -------------------------- 1 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 2 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 3 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 4 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 5 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 6 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 7 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 8 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 9 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 10 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 11 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 -0.2394843 0.0000000 -0.3063894 4.4915523 12 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 0.2394843 0.0000000 0.3063894 4.4915523 ---------------------------------------------------------------------------- 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: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.615 Solver_block: 200 / 240 - Time: 1.685 Solver_block: 240 / 240 - Time: 0.732 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.076 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:52:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:52:09]------------------------- 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): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.114920235000000 -7.909848175000000 0.000000000000000 b 2.114920235000000 7.909848175000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982101510000000 Atomic positions (fractional): 1 Se 0.06273493822159 0.93726506177841 0.75000000000000 78.960 2 Se 0.93726506177841 0.06273493822159 0.25000000000000 78.960 3 Se 0.62052842584313 0.37947157415687 0.04520279147718 78.960 4 Se 0.62052842584313 0.37947157415687 0.45479720852282 78.960 5 Se 0.37947157415687 0.62052842584313 0.54520279147718 78.960 6 Se 0.37947157415687 0.62052842584313 0.95479720852282 78.960 7 Cd 0.53949879940324 0.46050120059676 0.25000000000000 112.411 8 Cd 0.46050120059676 0.53949879940324 0.75000000000000 112.411 9 Cs 0.74522789254694 0.25477210745306 0.75000000000000 132.905 10 Cs 0.25477210745306 0.74522789254694 0.25000000000000 132.905 11 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.689521410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.819696349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.964203019999999 Atomic positions (fractional): 1 Se 0.16666666666667 0.43726506177841 0.37500000000000 78.960 > 1 2 Se 0.50000000000000 0.43726506177841 0.37500000000000 78.960 > 1 3 Se 0.83333333333333 0.43726506177841 0.37500000000000 78.960 > 1 4 Se 0.16666666666667 0.43726506177841 0.87500000000000 78.960 > 1 5 Se 0.50000000000000 0.43726506177841 0.87500000000000 78.960 > 1 6 Se 0.83333333333333 0.43726506177841 0.87500000000000 78.960 > 1 7 Se 0.00000000000000 0.06273493822159 0.12500000000000 78.960 > 7 8 Se 0.33333333333333 0.06273493822159 0.12500000000000 78.960 > 7 9 Se 0.66666666666667 0.06273493822159 0.12500000000000 78.960 > 7 10 Se 0.00000000000000 0.06273493822159 0.62500000000000 78.960 > 7 11 Se 0.33333333333333 0.06273493822159 0.62500000000000 78.960 > 7 12 Se 0.66666666666667 0.06273493822159 0.62500000000000 78.960 > 7 13 Se 0.00000000000000 0.37947157415687 0.02260139573859 78.960 > 13 14 Se 0.33333333333333 0.37947157415687 0.02260139573859 78.960 > 13 15 Se 0.66666666666667 0.37947157415687 0.02260139573859 78.960 > 13 16 Se 0.00000000000000 0.37947157415687 0.52260139573859 78.960 > 13 17 Se 0.33333333333333 0.37947157415687 0.52260139573859 78.960 > 13 18 Se 0.66666666666667 0.37947157415687 0.52260139573859 78.960 > 13 19 Se 0.00000000000000 0.37947157415687 0.22739860426141 78.960 > 19 20 Se 0.33333333333333 0.37947157415687 0.22739860426141 78.960 > 19 21 Se 0.66666666666667 0.37947157415687 0.22739860426141 78.960 > 19 22 Se 0.00000000000000 0.37947157415687 0.72739860426141 78.960 > 19 23 Se 0.33333333333333 0.37947157415687 0.72739860426141 78.960 > 19 24 Se 0.66666666666667 0.37947157415687 0.72739860426141 78.960 > 19 25 Se 0.16666666666667 0.12052842584313 0.27260139573859 78.960 > 25 26 Se 0.50000000000000 0.12052842584313 0.27260139573859 78.960 > 25 27 Se 0.83333333333333 0.12052842584313 0.27260139573859 78.960 > 25 28 Se 0.16666666666667 0.12052842584313 0.77260139573859 78.960 > 25 29 Se 0.50000000000000 0.12052842584313 0.77260139573859 78.960 > 25 30 Se 0.83333333333333 0.12052842584313 0.77260139573859 78.960 > 25 31 Se 0.16666666666667 0.12052842584313 0.47739860426141 78.960 > 31 32 Se 0.50000000000000 0.12052842584313 0.47739860426141 78.960 > 31 33 Se 0.83333333333333 0.12052842584313 0.47739860426141 78.960 > 31 34 Se 0.16666666666667 0.12052842584313 0.97739860426141 78.960 > 31 35 Se 0.50000000000000 0.12052842584313 0.97739860426141 78.960 > 31 36 Se 0.83333333333333 0.12052842584313 0.97739860426141 78.960 > 31 37 Se 0.00000000000000 0.93726506177841 0.37500000000000 78.960 > 1 38 Se 0.33333333333333 0.93726506177841 0.37500000000000 78.960 > 1 39 Se 0.66666666666667 0.93726506177841 0.37500000000000 78.960 > 1 40 Se 0.00000000000000 0.93726506177841 0.87500000000000 78.960 > 1 41 Se 0.33333333333333 0.93726506177841 0.87500000000000 78.960 > 1 42 Se 0.66666666666667 0.93726506177841 0.87500000000000 78.960 > 1 43 Se 0.16666666666667 0.56273493822159 0.12500000000000 78.960 > 7 44 Se 0.50000000000000 0.56273493822159 0.12500000000000 78.960 > 7 45 Se 0.83333333333333 0.56273493822159 0.12500000000000 78.960 > 7 46 Se 0.16666666666667 0.56273493822159 0.62500000000000 78.960 > 7 47 Se 0.50000000000000 0.56273493822159 0.62500000000000 78.960 > 7 48 Se 0.83333333333333 0.56273493822159 0.62500000000000 78.960 > 7 49 Se 0.16666666666667 0.87947157415687 0.02260139573859 78.960 > 13 50 Se 0.50000000000000 0.87947157415687 0.02260139573859 78.960 > 13 51 Se 0.83333333333333 0.87947157415687 0.02260139573859 78.960 > 13 52 Se 0.16666666666667 0.87947157415687 0.52260139573859 78.960 > 13 53 Se 0.50000000000000 0.87947157415687 0.52260139573859 78.960 > 13 54 Se 0.83333333333333 0.87947157415687 0.52260139573859 78.960 > 13 55 Se 0.16666666666667 0.87947157415687 0.22739860426141 78.960 > 19 56 Se 0.50000000000000 0.87947157415687 0.22739860426141 78.960 > 19 57 Se 0.83333333333333 0.87947157415687 0.22739860426141 78.960 > 19 58 Se 0.16666666666667 0.87947157415687 0.72739860426141 78.960 > 19 59 Se 0.50000000000000 0.87947157415687 0.72739860426141 78.960 > 19 60 Se 0.83333333333333 0.87947157415687 0.72739860426141 78.960 > 19 61 Se 0.00000000000000 0.62052842584313 0.27260139573859 78.960 > 25 62 Se 0.33333333333333 0.62052842584313 0.27260139573859 78.960 > 25 63 Se 0.66666666666667 0.62052842584313 0.27260139573859 78.960 > 25 64 Se 0.00000000000000 0.62052842584313 0.77260139573859 78.960 > 25 65 Se 0.33333333333333 0.62052842584313 0.77260139573859 78.960 > 25 66 Se 0.66666666666667 0.62052842584313 0.77260139573859 78.960 > 25 67 Se 0.00000000000000 0.62052842584313 0.47739860426141 78.960 > 31 68 Se 0.33333333333333 0.62052842584313 0.47739860426141 78.960 > 31 69 Se 0.66666666666667 0.62052842584313 0.47739860426141 78.960 > 31 70 Se 0.00000000000000 0.62052842584313 0.97739860426141 78.960 > 31 71 Se 0.33333333333333 0.62052842584313 0.97739860426141 78.960 > 31 72 Se 0.66666666666667 0.62052842584313 0.97739860426141 78.960 > 31 73 Cd 0.00000000000000 0.46050120059676 0.12500000000000 112.411 > 73 74 Cd 0.33333333333333 0.46050120059676 0.12500000000000 112.411 > 73 75 Cd 0.66666666666667 0.46050120059676 0.12500000000000 112.411 > 73 76 Cd 0.00000000000000 0.46050120059676 0.62500000000000 112.411 > 73 77 Cd 0.33333333333333 0.46050120059676 0.62500000000000 112.411 > 73 78 Cd 0.66666666666667 0.46050120059676 0.62500000000000 112.411 > 73 79 Cd 0.16666666666667 0.03949879940324 0.37500000000000 112.411 > 79 80 Cd 0.50000000000000 0.03949879940324 0.37500000000000 112.411 > 79 81 Cd 0.83333333333333 0.03949879940324 0.37500000000000 112.411 > 79 82 Cd 0.16666666666667 0.03949879940324 0.87500000000000 112.411 > 79 83 Cd 0.50000000000000 0.03949879940324 0.87500000000000 112.411 > 79 84 Cd 0.83333333333333 0.03949879940324 0.87500000000000 112.411 > 79 85 Cd 0.16666666666667 0.96050120059676 0.12500000000000 112.411 > 73 86 Cd 0.50000000000000 0.96050120059676 0.12500000000000 112.411 > 73 87 Cd 0.83333333333333 0.96050120059676 0.12500000000000 112.411 > 73 88 Cd 0.16666666666667 0.96050120059676 0.62500000000000 112.411 > 73 89 Cd 0.50000000000000 0.96050120059676 0.62500000000000 112.411 > 73 90 Cd 0.83333333333333 0.96050120059676 0.62500000000000 112.411 > 73 91 Cd 0.00000000000000 0.53949879940324 0.37500000000000 112.411 > 79 92 Cd 0.33333333333333 0.53949879940324 0.37500000000000 112.411 > 79 93 Cd 0.66666666666667 0.53949879940324 0.37500000000000 112.411 > 79 94 Cd 0.00000000000000 0.53949879940324 0.87500000000000 112.411 > 79 95 Cd 0.33333333333333 0.53949879940324 0.87500000000000 112.411 > 79 96 Cd 0.66666666666667 0.53949879940324 0.87500000000000 112.411 > 79 97 Cs 0.00000000000000 0.25477210745306 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25477210745306 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25477210745306 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25477210745306 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25477210745306 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25477210745306 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24522789254694 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24522789254694 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24522789254694 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24522789254694 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24522789254694 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24522789254694 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75477210745306 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75477210745306 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75477210745306 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75477210745306 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75477210745306 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75477210745306 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74522789254694 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74522789254694 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74522789254694 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74522789254694 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74522789254694 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74522789254694 0.62500000000000 132.905 > 103 121 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 121 122 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 121 123 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 121 124 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 121 125 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 121 126 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 121 127 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 127 128 Tb 0.33333333333333 0.00000000000000 0.25000000000000 158.925 > 127 129 Tb 0.66666666666667 0.00000000000000 0.25000000000000 158.925 > 127 130 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 127 131 Tb 0.33333333333333 0.00000000000000 0.75000000000000 158.925 > 127 132 Tb 0.66666666666667 0.00000000000000 0.75000000000000 158.925 > 127 133 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 121 134 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 121 135 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 121 136 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 121 137 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 121 138 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 121 139 Tb 0.16666666666667 0.50000000000000 0.25000000000000 158.925 > 127 140 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 127 141 Tb 0.83333333333333 0.50000000000000 0.25000000000000 158.925 > 127 142 Tb 0.16666666666667 0.50000000000000 0.75000000000000 158.925 > 127 143 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 127 144 Tb 0.83333333333333 0.50000000000000 0.75000000000000 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8459514 0.0000000 0.0000000 0.0000000 4.6612779 0.0000000 0.0000000 0.0000000 6.7189663 -------------------------- Born effective charges -------------------------- 1 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 2 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 3 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 4 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 5 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 6 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 7 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 8 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 9 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 10 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 11 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 -0.2394843 0.0000000 -0.3063894 4.4915523 12 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 0.2394843 0.0000000 0.3063894 4.4915523 ---------------------------------------------------------------------------- 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[ 13, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Computing fc3[ 121, 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:52:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:52:30]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.114920235000000 -7.909848175000000 0.000000000000000 b 2.114920235000000 7.909848175000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.982101510000000 Atomic positions (fractional): 1 Se 0.06273493822159 0.93726506177841 0.75000000000000 78.960 2 Se 0.93726506177841 0.06273493822159 0.25000000000000 78.960 3 Se 0.62052842584313 0.37947157415687 0.04520279147718 78.960 4 Se 0.62052842584313 0.37947157415687 0.45479720852282 78.960 5 Se 0.37947157415687 0.62052842584313 0.54520279147718 78.960 6 Se 0.37947157415687 0.62052842584313 0.95479720852282 78.960 7 Cd 0.53949879940324 0.46050120059676 0.25000000000000 112.411 8 Cd 0.46050120059676 0.53949879940324 0.75000000000000 112.411 9 Cs 0.74522789254694 0.25477210745306 0.75000000000000 132.905 10 Cs 0.25477210745306 0.74522789254694 0.25000000000000 132.905 11 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.689521410000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.819696349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.964203019999999 Atomic positions (fractional): 1 Se 0.16666666666667 0.43726506177841 0.37500000000000 78.960 > 1 2 Se 0.50000000000000 0.43726506177841 0.37500000000000 78.960 > 1 3 Se 0.83333333333333 0.43726506177841 0.37500000000000 78.960 > 1 4 Se 0.16666666666667 0.43726506177841 0.87500000000000 78.960 > 1 5 Se 0.50000000000000 0.43726506177841 0.87500000000000 78.960 > 1 6 Se 0.83333333333333 0.43726506177841 0.87500000000000 78.960 > 1 7 Se 0.00000000000000 0.06273493822159 0.12500000000000 78.960 > 7 8 Se 0.33333333333333 0.06273493822159 0.12500000000000 78.960 > 7 9 Se 0.66666666666667 0.06273493822159 0.12500000000000 78.960 > 7 10 Se 0.00000000000000 0.06273493822159 0.62500000000000 78.960 > 7 11 Se 0.33333333333333 0.06273493822159 0.62500000000000 78.960 > 7 12 Se 0.66666666666667 0.06273493822159 0.62500000000000 78.960 > 7 13 Se 0.00000000000000 0.37947157415687 0.02260139573859 78.960 > 13 14 Se 0.33333333333333 0.37947157415687 0.02260139573859 78.960 > 13 15 Se 0.66666666666667 0.37947157415687 0.02260139573859 78.960 > 13 16 Se 0.00000000000000 0.37947157415687 0.52260139573859 78.960 > 13 17 Se 0.33333333333333 0.37947157415687 0.52260139573859 78.960 > 13 18 Se 0.66666666666667 0.37947157415687 0.52260139573859 78.960 > 13 19 Se 0.00000000000000 0.37947157415687 0.22739860426141 78.960 > 19 20 Se 0.33333333333333 0.37947157415687 0.22739860426141 78.960 > 19 21 Se 0.66666666666667 0.37947157415687 0.22739860426141 78.960 > 19 22 Se 0.00000000000000 0.37947157415687 0.72739860426141 78.960 > 19 23 Se 0.33333333333333 0.37947157415687 0.72739860426141 78.960 > 19 24 Se 0.66666666666667 0.37947157415687 0.72739860426141 78.960 > 19 25 Se 0.16666666666667 0.12052842584313 0.27260139573859 78.960 > 25 26 Se 0.50000000000000 0.12052842584313 0.27260139573859 78.960 > 25 27 Se 0.83333333333333 0.12052842584313 0.27260139573859 78.960 > 25 28 Se 0.16666666666667 0.12052842584313 0.77260139573859 78.960 > 25 29 Se 0.50000000000000 0.12052842584313 0.77260139573859 78.960 > 25 30 Se 0.83333333333333 0.12052842584313 0.77260139573859 78.960 > 25 31 Se 0.16666666666667 0.12052842584313 0.47739860426141 78.960 > 31 32 Se 0.50000000000000 0.12052842584313 0.47739860426141 78.960 > 31 33 Se 0.83333333333333 0.12052842584313 0.47739860426141 78.960 > 31 34 Se 0.16666666666667 0.12052842584313 0.97739860426141 78.960 > 31 35 Se 0.50000000000000 0.12052842584313 0.97739860426141 78.960 > 31 36 Se 0.83333333333333 0.12052842584313 0.97739860426141 78.960 > 31 37 Se 0.00000000000000 0.93726506177841 0.37500000000000 78.960 > 1 38 Se 0.33333333333333 0.93726506177841 0.37500000000000 78.960 > 1 39 Se 0.66666666666667 0.93726506177841 0.37500000000000 78.960 > 1 40 Se 0.00000000000000 0.93726506177841 0.87500000000000 78.960 > 1 41 Se 0.33333333333333 0.93726506177841 0.87500000000000 78.960 > 1 42 Se 0.66666666666667 0.93726506177841 0.87500000000000 78.960 > 1 43 Se 0.16666666666667 0.56273493822159 0.12500000000000 78.960 > 7 44 Se 0.50000000000000 0.56273493822159 0.12500000000000 78.960 > 7 45 Se 0.83333333333333 0.56273493822159 0.12500000000000 78.960 > 7 46 Se 0.16666666666667 0.56273493822159 0.62500000000000 78.960 > 7 47 Se 0.50000000000000 0.56273493822159 0.62500000000000 78.960 > 7 48 Se 0.83333333333333 0.56273493822159 0.62500000000000 78.960 > 7 49 Se 0.16666666666667 0.87947157415687 0.02260139573859 78.960 > 13 50 Se 0.50000000000000 0.87947157415687 0.02260139573859 78.960 > 13 51 Se 0.83333333333333 0.87947157415687 0.02260139573859 78.960 > 13 52 Se 0.16666666666667 0.87947157415687 0.52260139573859 78.960 > 13 53 Se 0.50000000000000 0.87947157415687 0.52260139573859 78.960 > 13 54 Se 0.83333333333333 0.87947157415687 0.52260139573859 78.960 > 13 55 Se 0.16666666666667 0.87947157415687 0.22739860426141 78.960 > 19 56 Se 0.50000000000000 0.87947157415687 0.22739860426141 78.960 > 19 57 Se 0.83333333333333 0.87947157415687 0.22739860426141 78.960 > 19 58 Se 0.16666666666667 0.87947157415687 0.72739860426141 78.960 > 19 59 Se 0.50000000000000 0.87947157415687 0.72739860426141 78.960 > 19 60 Se 0.83333333333333 0.87947157415687 0.72739860426141 78.960 > 19 61 Se 0.00000000000000 0.62052842584313 0.27260139573859 78.960 > 25 62 Se 0.33333333333333 0.62052842584313 0.27260139573859 78.960 > 25 63 Se 0.66666666666667 0.62052842584313 0.27260139573859 78.960 > 25 64 Se 0.00000000000000 0.62052842584313 0.77260139573859 78.960 > 25 65 Se 0.33333333333333 0.62052842584313 0.77260139573859 78.960 > 25 66 Se 0.66666666666667 0.62052842584313 0.77260139573859 78.960 > 25 67 Se 0.00000000000000 0.62052842584313 0.47739860426141 78.960 > 31 68 Se 0.33333333333333 0.62052842584313 0.47739860426141 78.960 > 31 69 Se 0.66666666666667 0.62052842584313 0.47739860426141 78.960 > 31 70 Se 0.00000000000000 0.62052842584313 0.97739860426141 78.960 > 31 71 Se 0.33333333333333 0.62052842584313 0.97739860426141 78.960 > 31 72 Se 0.66666666666667 0.62052842584313 0.97739860426141 78.960 > 31 73 Cd 0.00000000000000 0.46050120059676 0.12500000000000 112.411 > 73 74 Cd 0.33333333333333 0.46050120059676 0.12500000000000 112.411 > 73 75 Cd 0.66666666666667 0.46050120059676 0.12500000000000 112.411 > 73 76 Cd 0.00000000000000 0.46050120059676 0.62500000000000 112.411 > 73 77 Cd 0.33333333333333 0.46050120059676 0.62500000000000 112.411 > 73 78 Cd 0.66666666666667 0.46050120059676 0.62500000000000 112.411 > 73 79 Cd 0.16666666666667 0.03949879940324 0.37500000000000 112.411 > 79 80 Cd 0.50000000000000 0.03949879940324 0.37500000000000 112.411 > 79 81 Cd 0.83333333333333 0.03949879940324 0.37500000000000 112.411 > 79 82 Cd 0.16666666666667 0.03949879940324 0.87500000000000 112.411 > 79 83 Cd 0.50000000000000 0.03949879940324 0.87500000000000 112.411 > 79 84 Cd 0.83333333333333 0.03949879940324 0.87500000000000 112.411 > 79 85 Cd 0.16666666666667 0.96050120059676 0.12500000000000 112.411 > 73 86 Cd 0.50000000000000 0.96050120059676 0.12500000000000 112.411 > 73 87 Cd 0.83333333333333 0.96050120059676 0.12500000000000 112.411 > 73 88 Cd 0.16666666666667 0.96050120059676 0.62500000000000 112.411 > 73 89 Cd 0.50000000000000 0.96050120059676 0.62500000000000 112.411 > 73 90 Cd 0.83333333333333 0.96050120059676 0.62500000000000 112.411 > 73 91 Cd 0.00000000000000 0.53949879940324 0.37500000000000 112.411 > 79 92 Cd 0.33333333333333 0.53949879940324 0.37500000000000 112.411 > 79 93 Cd 0.66666666666667 0.53949879940324 0.37500000000000 112.411 > 79 94 Cd 0.00000000000000 0.53949879940324 0.87500000000000 112.411 > 79 95 Cd 0.33333333333333 0.53949879940324 0.87500000000000 112.411 > 79 96 Cd 0.66666666666667 0.53949879940324 0.87500000000000 112.411 > 79 97 Cs 0.00000000000000 0.25477210745306 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25477210745306 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25477210745306 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25477210745306 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25477210745306 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25477210745306 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24522789254694 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24522789254694 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24522789254694 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24522789254694 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24522789254694 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24522789254694 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75477210745306 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75477210745306 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75477210745306 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75477210745306 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75477210745306 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75477210745306 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74522789254694 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74522789254694 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74522789254694 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74522789254694 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74522789254694 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74522789254694 0.62500000000000 132.905 > 103 121 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 121 122 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 121 123 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 121 124 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 121 125 Tb 0.33333333333333 0.00000000000000 0.50000000000000 158.925 > 121 126 Tb 0.66666666666667 0.00000000000000 0.50000000000000 158.925 > 121 127 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 127 128 Tb 0.33333333333333 0.00000000000000 0.25000000000000 158.925 > 127 129 Tb 0.66666666666667 0.00000000000000 0.25000000000000 158.925 > 127 130 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 127 131 Tb 0.33333333333333 0.00000000000000 0.75000000000000 158.925 > 127 132 Tb 0.66666666666667 0.00000000000000 0.75000000000000 158.925 > 127 133 Tb 0.16666666666667 0.50000000000000 0.00000000000000 158.925 > 121 134 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 121 135 Tb 0.83333333333333 0.50000000000000 0.00000000000000 158.925 > 121 136 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 121 137 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 121 138 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 121 139 Tb 0.16666666666667 0.50000000000000 0.25000000000000 158.925 > 127 140 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 127 141 Tb 0.83333333333333 0.50000000000000 0.25000000000000 158.925 > 127 142 Tb 0.16666666666667 0.50000000000000 0.75000000000000 158.925 > 127 143 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 127 144 Tb 0.83333333333333 0.50000000000000 0.75000000000000 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8459514 0.0000000 0.0000000 0.0000000 4.6612779 0.0000000 0.0000000 0.0000000 6.7189663 -------------------------- Born effective charges -------------------------- 1 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 2 Se -2.2235370 0.0000000 0.0000000 0.0000000 -1.2022454 0.0000000 0.0000000 0.0000000 -3.4003689 3 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 4 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 5 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 -0.0615391 0.0000000 -0.1668524 -2.1845719 6 Se -2.8968266 0.0000000 0.0000000 0.0000000 -1.6495663 0.0615391 0.0000000 0.1668524 -2.1845719 7 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 8 Cd 1.8747805 0.0000000 0.0000000 0.0000000 0.8356052 0.0000000 0.0000000 0.0000000 1.9317317 9 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 10 Cs 1.1795747 0.0000000 0.0000000 0.0000000 1.9358771 0.0000000 0.0000000 0.0000000 1.3462287 11 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 -0.2394843 0.0000000 -0.3063894 4.4915523 12 Tb 4.9628349 0.0000000 0.0000000 0.0000000 1.7298957 0.2394843 0.0000000 0.3063894 4.4915523 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 5 ] 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: 0.58, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 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 0.926 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.963 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 16.257 -0.104 0.000) 16.257 0.372 ( 17.822 -1.323 0.000) 17.871 0.611 ( 28.008 -6.179 0.000) 28.681 0.963 ( 3.726 0.342 0.000) 3.742 1.231 ( -4.105 2.128 0.000) 4.624 1.233 ( 4.083 0.652 0.000) 4.134 1.290 ( 5.590 -2.187 0.000) 6.002 1.513 ( 1.200 -0.751 0.000) 1.416 1.549 ( 4.562 0.981 0.000) 4.667 1.571 ( 9.949 -0.025 0.000) 9.949 1.782 ( -1.421 -0.294 0.000) 1.451 1.942 ( 1.213 1.617 0.000) 2.021 2.026 ( -2.738 -0.298 0.000) 2.754 2.149 ( -1.173 -0.285 0.000) 1.207 2.155 ( 0.845 -0.025 0.000) 0.845 2.181 ( 6.949 -0.460 0.000) 6.964 2.621 ( -1.034 0.180 0.000) 1.049 3.067 ( -1.629 -0.275 0.000) 1.652 3.394 ( 8.009 -0.067 0.000) 8.009 3.457 ( 1.973 -0.040 0.000) 1.973 3.528 ( 4.902 -0.024 0.000) 4.902 3.700 ( -0.706 0.104 0.000) 0.713 3.885 ( -0.112 0.057 0.000) 0.126 4.182 ( -3.534 -0.293 0.000) 3.547 4.186 ( -2.570 -0.110 0.000) 2.572 4.460 ( 1.586 17.032 0.000) 17.105 4.587 ( -5.963 -7.222 0.000) 9.366 4.845 ( -0.584 0.173 0.000) 0.609 4.883 ( -0.110 -0.464 0.000) 0.477 4.928 ( 0.924 -0.265 0.000) 0.961 5.048 ( 4.941 0.015 0.000) 4.941 5.400 ( -2.038 0.252 0.000) 2.054 5.608 ( 5.827 21.489 0.000) 22.265 5.969 ( -7.090 -12.390 0.000) 14.275 6.213 ( 0.162 1.857 0.000) 1.864 6.239 ( -1.229 -1.833 0.000) 2.207 ======================= Grid point 2 (3/129) ======================= 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 16.068 1.948 0.000) 16.186 0.691 ( 12.799 -1.662 0.000) 12.906 1.065 ( 7.159 1.143 0.000) 7.250 1.118 ( 18.245 -4.690 0.000) 18.838 1.144 ( -3.184 2.218 0.000) 3.880 1.367 ( 11.230 2.112 0.000) 11.427 1.450 ( 8.636 -4.604 0.000) 9.787 1.553 ( 2.486 -0.753 0.000) 2.598 1.642 ( 5.066 3.308 0.000) 6.050 1.751 ( 6.318 -0.004 0.000) 6.318 1.760 ( -0.906 0.600 0.000) 1.087 1.909 ( -2.002 4.638 0.000) 5.051 1.985 ( -2.299 -2.615 0.000) 3.482 2.148 ( 1.312 -1.542 0.000) 2.025 2.236 ( 8.850 0.111 0.000) 8.851 2.364 ( 10.633 -0.217 0.000) 10.635 2.590 ( -2.045 0.227 0.000) 2.057 3.046 ( -0.487 -0.606 0.000) 0.778 3.502 ( 2.037 -0.196 0.000) 2.047 3.573 ( 8.690 -0.140 0.000) 8.691 3.643 ( 5.979 -0.371 0.000) 5.990 3.678 ( -1.429 0.063 0.000) 1.430 3.887 ( 0.613 0.202 0.000) 0.645 4.092 ( -5.367 -0.385 0.000) 5.381 4.127 ( -3.051 -0.086 0.000) 3.052 4.297 ( -11.447 2.013 0.000) 11.623 4.573 ( 1.983 2.658 0.000) 3.316 4.833 ( -0.420 0.254 0.000) 0.491 4.892 ( 0.999 -0.137 0.000) 1.008 4.956 ( 1.621 -0.114 0.000) 1.625 5.145 ( 4.497 0.132 0.000) 4.499 5.343 ( -3.397 0.246 0.000) 3.406 5.608 ( 2.486 10.200 0.000) 10.498 5.868 ( -7.556 -5.220 0.000) 9.184 6.187 ( -1.941 0.517 0.000) 2.009 6.236 ( 0.325 -0.377 0.000) 0.498 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 3.690 -0.660 0.000) 3.748 0.926 ( 14.623 4.300 0.000) 15.242 1.069 ( -2.589 1.546 0.000) 3.016 1.263 ( 11.738 0.120 0.000) 11.739 1.364 ( 8.791 1.850 0.000) 8.983 1.575 ( 7.032 -2.765 0.000) 7.556 1.618 ( 3.924 -0.034 0.000) 3.924 1.639 ( 1.761 3.446 0.000) 3.870 1.667 ( 1.218 4.549 0.000) 4.709 1.750 ( 2.771 1.243 0.000) 3.037 1.803 ( -0.176 -0.544 0.000) 0.571 1.882 ( 0.552 -1.056 0.000) 1.191 2.022 ( 6.696 -6.314 0.000) 9.203 2.208 ( 3.368 -2.291 0.000) 4.073 2.497 ( 16.118 0.350 0.000) 16.122 2.537 ( -3.233 0.083 0.000) 3.234 2.574 ( 9.869 -0.408 0.000) 9.877 3.054 ( 0.792 -0.696 0.000) 1.054 3.506 ( -2.550 -0.449 0.000) 2.589 3.659 ( 0.238 0.036 0.000) 0.240 3.699 ( 3.709 -0.206 0.000) 3.715 3.748 ( 4.213 -0.318 0.000) 4.225 3.918 ( 2.710 0.326 0.000) 2.730 3.995 ( -4.162 -0.189 0.000) 4.167 4.035 ( -13.827 -0.481 0.000) 13.836 4.087 ( -0.823 -0.098 0.000) 0.829 4.602 ( 2.222 2.953 0.000) 3.695 4.829 ( 0.070 0.208 0.000) 0.220 4.931 ( 3.066 0.169 0.000) 3.070 4.983 ( 0.920 0.148 0.000) 0.932 5.212 ( 2.255 0.182 0.000) 2.262 5.274 ( -3.192 0.085 0.000) 3.194 5.596 ( 0.505 5.888 0.000) 5.910 5.739 ( -7.224 -2.254 0.000) 7.568 6.142 ( -2.439 -0.409 0.000) 2.473 6.248 ( 0.814 0.699 0.000) 1.072 ======================= Grid point 4 (5/129) ======================= 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.306 0.386 0.000) 0.492 1.014 ( -2.710 0.077 0.000) 2.712 1.154 ( 10.794 6.279 0.000) 12.488 1.449 ( -0.711 8.380 0.000) 8.410 1.467 ( 7.210 -0.182 0.000) 7.212 1.544 ( -0.276 5.300 0.000) 5.307 1.650 ( 1.502 4.240 0.000) 4.498 1.718 ( 3.863 -2.485 0.000) 4.594 1.724 ( 7.568 0.292 0.000) 7.574 1.786 ( -1.354 -0.856 0.000) 1.601 1.810 ( 1.400 -5.051 0.000) 5.241 1.901 ( -0.997 -5.964 0.000) 6.047 2.267 ( 11.358 -3.793 0.000) 11.974 2.290 ( 3.669 -1.775 0.000) 4.076 2.454 ( -5.160 -0.117 0.000) 5.162 2.740 ( 6.585 -0.662 0.000) 6.618 2.810 ( 14.549 0.296 0.000) 14.552 3.074 ( 0.690 -0.366 0.000) 0.781 3.421 ( -5.240 -0.460 0.000) 5.260 3.677 ( 1.056 0.063 0.000) 1.058 3.747 ( 2.078 0.013 0.000) 2.078 3.764 ( -9.728 -1.084 0.000) 9.788 3.820 ( -0.337 0.383 0.000) 0.510 3.938 ( -1.700 -0.025 0.000) 1.701 3.968 ( 1.832 0.190 0.000) 1.842 4.118 ( 4.004 -0.025 0.000) 4.004 4.614 ( -0.326 1.721 0.000) 1.752 4.829 ( -0.056 0.087 0.000) 0.104 4.991 ( 0.766 0.279 0.000) 0.816 5.016 ( 5.314 0.163 0.000) 5.316 5.218 ( -1.939 0.180 0.000) 1.947 5.237 ( -0.123 -0.087 0.000) 0.151 5.552 ( -3.651 1.597 0.000) 3.985 5.625 ( -3.789 1.155 0.000) 3.961 6.100 ( -1.968 -0.539 0.000) 2.041 6.258 ( 0.621 0.874 0.000) 1.072 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.297 0.523 0.000) 0.602 0.962 ( -2.554 -0.497 0.000) 2.601 1.233 ( -0.463 6.090 0.000) 6.107 1.390 ( 2.572 4.926 0.000) 5.557 1.503 ( -1.506 4.493 0.000) 4.739 1.540 ( 1.291 0.147 0.000) 1.300 1.721 ( 4.711 2.113 0.000) 5.163 1.756 ( 0.435 -1.008 0.000) 1.098 1.762 ( -0.961 -0.611 0.000) 1.138 1.870 ( 1.470 -3.833 0.000) 4.105 1.905 ( -1.623 -6.040 0.000) 6.254 1.910 ( 9.848 0.001 0.000) 9.848 2.335 ( -6.806 -0.214 0.000) 6.809 2.350 ( 1.813 -0.760 0.000) 1.966 2.451 ( 5.392 -1.559 0.000) 5.612 2.840 ( 3.232 -0.616 0.000) 3.290 3.033 ( 7.627 0.133 0.000) 7.628 3.081 ( -0.014 0.003 0.000) 0.014 3.336 ( -3.158 -0.229 0.000) 3.166 3.592 ( -6.353 -0.949 0.000) 6.424 3.690 ( 0.314 0.097 0.000) 0.328 3.806 ( 4.114 0.171 0.000) 4.117 3.833 ( 0.525 0.651 0.000) 0.836 3.921 ( -0.324 -0.025 0.000) 0.325 3.974 ( -1.285 0.027 0.000) 1.285 4.239 ( 7.805 0.024 0.000) 7.805 4.555 ( -5.121 0.466 0.000) 5.142 4.824 ( -0.377 -0.001 0.000) 0.377 5.021 ( 2.577 0.190 0.000) 2.584 5.140 ( 6.794 0.082 0.000) 6.795 5.175 ( -2.125 0.050 0.000) 2.126 5.230 ( -0.522 -0.080 0.000) 0.528 5.436 ( -6.967 -0.046 0.000) 6.967 5.578 ( -0.880 1.715 0.000) 1.928 6.072 ( -1.064 -0.342 0.000) 1.117 6.263 ( 0.251 0.561 0.000) 0.614 ======================= Grid point 6 (7/129) ======================= 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 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.000 -0.000 0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.000 1.191 ( 0.000 -0.000 0.000) 0.000 1.430 ( -0.000 -0.000 0.000) 0.000 1.462 ( 0.000 -0.000 0.000) 0.000 1.549 ( 0.000 -0.000 0.000) 0.000 1.742 ( -0.000 -0.000 0.000) 0.000 1.754 ( 0.000 -0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 -0.000 0.000) 0.000 1.912 ( 0.000 -0.000 0.000) 0.000 2.044 ( 0.000 -0.000 0.000) 0.000 2.234 ( 0.000 -0.000 0.000) 0.000 2.369 ( 0.000 -0.000 0.000) 0.000 2.506 ( 0.000 -0.000 0.000) 0.000 2.873 ( 0.000 -0.000 0.000) 0.000 3.080 ( 0.000 -0.000 0.000) 0.000 3.106 ( 0.000 -0.000 0.000) 0.000 3.305 ( 0.000 -0.000 0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 3.692 ( 0.000 -0.000 0.000) 0.000 3.835 ( 0.000 -0.000 0.000) 0.000 3.874 ( -0.000 -0.000 0.000) 0.000 3.917 ( 0.000 -0.000 0.000) 0.000 3.939 ( 0.000 -0.000 0.000) 0.000 4.375 ( -0.000 -0.000 0.000) 0.000 4.445 ( 0.000 -0.000 0.000) 0.000 4.819 ( 0.000 -0.000 0.000) 0.000 5.062 ( 0.000 -0.000 0.000) 0.000 5.135 ( 0.000 -0.000 0.000) 0.000 5.221 ( 0.000 -0.000 0.000) 0.000 5.283 ( 0.000 -0.000 0.000) 0.000 5.300 ( 0.000 -0.000 0.000) 0.000 5.565 ( 0.000 -0.000 0.000) 0.000 6.063 ( 0.000 -0.000 0.000) 0.000 6.264 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 16.570 0.000 0.000) 16.570 0.683 ( 13.029 0.000 0.000) 13.029 1.071 ( 7.402 0.000 0.000) 7.402 1.091 ( 19.934 0.000 0.000) 19.934 1.156 ( -3.926 -0.000 0.000) 3.926 1.390 ( 12.193 0.000 0.000) 12.193 1.414 ( 7.250 0.000 0.000) 7.250 1.549 ( 2.735 0.000 0.000) 2.735 1.661 ( 6.117 0.000 0.000) 6.117 1.751 ( 6.197 0.000 0.000) 6.197 1.763 ( -0.677 -0.000 0.000) 0.677 1.953 ( -1.677 -0.000 0.000) 1.677 1.954 ( -3.900 -0.000 0.000) 3.900 2.139 ( 0.917 0.000 0.000) 0.917 2.236 ( 8.915 0.000 0.000) 8.915 2.362 ( 10.621 0.000 0.000) 10.621 2.591 ( -2.086 -0.000 0.000) 2.086 3.043 ( -0.486 -0.000 0.000) 0.486 3.501 ( 2.000 0.000 0.000) 2.000 3.572 ( 8.684 0.000 0.000) 8.684 3.641 ( 5.946 0.000 0.000) 5.946 3.678 ( -1.467 -0.000 0.000) 1.467 3.888 ( 0.642 0.000 0.000) 0.642 4.090 ( -5.301 -0.000 0.000) 5.301 4.127 ( -3.013 -0.000 0.000) 3.013 4.308 ( -13.159 -0.000 0.000) 13.159 4.587 ( 2.282 0.000 0.000) 2.282 4.834 ( -0.447 -0.000 0.000) 0.447 4.891 ( 1.105 0.000 0.000) 1.105 4.955 ( 1.720 0.000 0.000) 1.720 5.146 ( 4.507 0.000 0.000) 4.507 5.344 ( -3.456 -0.000 0.000) 3.456 5.675 ( -0.237 -0.000 0.000) 0.237 5.828 ( -6.011 -0.000 0.000) 6.011 6.190 ( -2.526 -0.000 0.000) 2.526 6.234 ( 0.935 0.000 0.000) 0.935 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 4.319 -0.238 0.000) 4.326 0.961 ( 15.202 1.971 0.000) 15.330 1.081 ( -3.446 0.581 0.000) 3.494 1.264 ( 11.501 0.023 0.000) 11.501 1.375 ( 10.800 0.331 0.000) 10.805 1.553 ( 6.472 -1.060 0.000) 6.558 1.618 ( 4.204 -0.004 0.000) 4.204 1.641 ( 7.696 -0.738 0.000) 7.731 1.731 ( -0.877 5.264 0.000) 5.337 1.764 ( 0.699 0.099 0.000) 0.706 1.799 ( -0.316 -0.206 0.000) 0.377 1.877 ( -3.898 0.293 0.000) 3.909 1.962 ( 7.866 -4.100 0.000) 8.871 2.190 ( 3.673 -0.952 0.000) 3.794 2.500 ( 16.181 0.130 0.000) 16.182 2.538 ( -3.381 0.028 0.000) 3.381 2.571 ( 9.818 -0.153 0.000) 9.819 3.049 ( 0.909 -0.255 0.000) 0.944 3.503 ( -2.581 -0.165 0.000) 2.586 3.659 ( 0.217 0.014 0.000) 0.217 3.697 ( 3.785 -0.076 0.000) 3.786 3.746 ( 4.395 -0.116 0.000) 4.397 3.921 ( 2.669 0.121 0.000) 2.671 3.994 ( -4.050 -0.071 0.000) 4.051 4.031 ( -14.273 -0.135 0.000) 14.273 4.086 ( -0.671 -0.040 0.000) 0.672 4.623 ( 1.612 1.012 0.000) 1.903 4.830 ( 0.013 0.076 0.000) 0.077 4.932 ( 3.149 0.064 0.000) 3.150 4.984 ( 0.950 0.058 0.000) 0.952 5.213 ( 2.247 0.067 0.000) 2.248 5.275 ( -3.281 0.021 0.000) 3.281 5.651 ( -1.060 4.239 0.000) 4.369 5.711 ( -6.395 -2.850 0.000) 7.001 6.139 ( -2.534 -0.137 0.000) 2.537 6.253 ( 0.924 0.243 0.000) 0.956 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.481 0.224 0.000) 0.531 1.015 ( -3.148 0.040 0.000) 3.148 1.211 ( 11.069 4.171 0.000) 11.829 1.465 ( 7.340 -0.100 0.000) 7.341 1.526 ( 2.344 5.558 0.000) 6.032 1.599 ( -1.016 4.953 0.000) 5.056 1.691 ( 3.200 -2.001 0.000) 3.774 1.696 ( -0.509 4.314 0.000) 4.344 1.727 ( 7.547 0.227 0.000) 7.550 1.763 ( 0.988 -3.516 0.000) 3.653 1.778 ( -1.411 -0.556 0.000) 1.517 1.831 ( -2.400 -7.170 0.000) 7.561 2.233 ( 13.035 -2.372 0.000) 13.249 2.275 ( 3.969 -1.045 0.000) 4.104 2.453 ( -5.237 -0.067 0.000) 5.238 2.734 ( 6.551 -0.377 0.000) 6.561 2.813 ( 14.473 0.170 0.000) 14.474 3.071 ( 0.911 -0.209 0.000) 0.935 3.417 ( -5.141 -0.266 0.000) 5.148 3.678 ( 1.080 0.036 0.000) 1.081 3.747 ( 2.181 0.007 0.000) 2.181 3.755 ( -10.108 -0.646 0.000) 10.129 3.824 ( 0.285 0.251 0.000) 0.380 3.938 ( -1.679 -0.014 0.000) 1.679 3.970 ( 1.746 0.108 0.000) 1.749 4.117 ( 4.015 -0.017 0.000) 4.015 4.628 ( -1.048 0.963 0.000) 1.423 4.830 ( -0.115 0.051 0.000) 0.125 4.993 ( 0.607 0.180 0.000) 0.633 5.017 ( 5.415 0.080 0.000) 5.416 5.220 ( -2.114 0.172 0.000) 2.121 5.236 ( -0.029 -0.136 0.000) 0.139 5.565 ( -5.858 0.797 0.000) 5.912 5.636 ( -2.147 0.818 0.000) 2.297 6.096 ( -1.898 -0.285 0.000) 1.919 6.265 ( 0.512 0.479 0.000) 0.701 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.332 0.445 0.000) 0.556 0.957 ( -2.702 -0.422 0.000) 2.735 1.296 ( -1.525 5.449 0.000) 5.658 1.443 ( -0.840 4.904 0.000) 4.975 1.542 ( 1.337 0.109 0.000) 1.341 1.550 ( -3.133 4.242 0.000) 5.273 1.710 ( 0.359 -3.051 0.000) 3.072 1.757 ( -0.742 -0.449 0.000) 0.867 1.762 ( 3.702 0.741 0.000) 3.775 1.832 ( 1.092 -3.772 0.000) 3.927 1.848 ( 3.244 -3.398 0.000) 4.697 1.910 ( 9.826 -0.003 0.000) 9.826 2.333 ( -6.783 -0.156 0.000) 6.785 2.342 ( 2.272 -0.575 0.000) 2.344 2.435 ( 6.194 -1.370 0.000) 6.343 2.835 ( 3.541 -0.325 0.000) 3.556 3.034 ( 7.548 0.098 0.000) 7.548 3.081 ( -0.001 -0.068 0.000) 0.068 3.334 ( -3.033 -0.170 0.000) 3.037 3.583 ( -6.048 -0.722 0.000) 6.091 3.691 ( 0.296 0.070 0.000) 0.304 3.808 ( 4.131 0.131 0.000) 4.133 3.839 ( 0.382 0.502 0.000) 0.631 3.921 ( -0.319 -0.016 0.000) 0.320 3.974 ( -1.363 0.014 0.000) 1.363 4.239 ( 7.834 0.015 0.000) 7.835 4.559 ( -5.566 0.332 0.000) 5.576 4.824 ( -0.396 -0.000 0.000) 0.396 5.023 ( 2.520 0.139 0.000) 2.524 5.141 ( 6.836 0.102 0.000) 6.837 5.176 ( -2.319 0.009 0.000) 2.319 5.229 ( -0.482 -0.090 0.000) 0.491 5.436 ( -6.954 0.017 0.000) 6.954 5.594 ( -1.582 1.224 0.000) 2.001 6.069 ( -0.916 -0.237 0.000) 0.947 6.268 ( 0.009 0.398 0.000) 0.398 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.524 0.355 0.000) 0.633 0.930 ( 0.574 -0.355 0.000) 0.675 1.202 ( -3.142 1.935 0.000) 3.690 1.418 ( -2.944 -2.105 0.000) 3.620 1.468 ( -2.695 1.029 0.000) 2.885 1.549 ( -0.140 0.012 0.000) 0.140 1.738 ( 0.879 -0.805 0.000) 1.192 1.754 ( 0.358 -0.003 0.000) 0.358 1.766 ( -2.717 -3.452 0.000) 4.393 1.901 ( 3.800 2.405 0.000) 4.497 1.921 ( 3.185 1.478 0.000) 3.511 2.044 ( -0.034 -0.003 0.000) 0.034 2.235 ( 0.207 0.003 0.000) 0.207 2.369 ( 0.338 0.018 0.000) 0.339 2.503 ( 0.583 -0.457 0.000) 0.741 2.875 ( 0.470 0.346 0.000) 0.583 3.078 ( -0.119 -0.238 0.000) 0.266 3.106 ( -0.058 0.003 0.000) 0.058 3.305 ( 0.107 -0.006 0.000) 0.107 3.532 ( 0.566 -0.049 0.000) 0.568 3.692 ( -0.069 -0.001 0.000) 0.069 3.836 ( -0.403 0.072 0.000) 0.409 3.874 ( -0.245 -0.002 0.000) 0.245 3.917 ( 0.036 0.082 0.000) 0.089 3.938 ( 0.103 -0.077 0.000) 0.129 4.375 ( -0.122 -0.012 0.000) 0.122 4.445 ( -0.037 -0.007 0.000) 0.038 4.819 ( 0.013 0.001 0.000) 0.013 5.062 ( -0.135 0.003 0.000) 0.135 5.136 ( -0.022 0.017 0.000) 0.028 5.221 ( 0.132 -0.045 0.000) 0.139 5.283 ( 0.098 -0.005 0.000) 0.098 5.300 ( -0.171 0.024 0.000) 0.172 5.565 ( -0.935 0.015 0.000) 0.935 6.063 ( 0.187 0.000 0.000) 0.187 6.264 ( -0.308 0.000 0.000) 0.308 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.404 -0.458 0.000) 0.611 0.967 ( 2.532 0.439 0.000) 2.570 1.174 ( -1.896 -4.975 0.000) 5.324 1.341 ( -4.355 -4.269 0.000) 6.099 1.459 ( 0.092 -3.768 0.000) 3.769 1.539 ( -1.245 -0.145 0.000) 1.254 1.687 ( -5.472 -3.482 0.000) 6.486 1.768 ( 0.519 0.824 0.000) 0.974 1.769 ( 1.223 0.610 0.000) 1.367 1.910 ( -9.883 -0.009 0.000) 9.883 1.915 ( -0.050 4.512 0.000) 4.513 1.962 ( 2.204 4.639 0.000) 5.136 2.337 ( 6.831 0.216 0.000) 6.835 2.358 ( -1.283 0.762 0.000) 1.492 2.466 ( -4.331 1.238 0.000) 4.505 2.848 ( -3.008 0.827 0.000) 3.119 3.031 ( -7.721 -0.132 0.000) 7.722 3.080 ( 0.130 -0.126 0.000) 0.181 3.339 ( 3.304 0.224 0.000) 3.312 3.602 ( 6.719 0.894 0.000) 6.779 3.689 ( -0.334 -0.098 0.000) 0.348 3.804 ( -4.100 -0.162 0.000) 4.103 3.826 ( -0.720 -0.596 0.000) 0.935 3.921 ( 0.324 0.029 0.000) 0.325 3.974 ( 1.204 -0.037 0.000) 1.205 4.239 ( -7.772 -0.029 0.000) 7.772 4.550 ( 4.604 -0.482 0.000) 4.629 4.824 ( 0.355 0.002 0.000) 0.355 5.019 ( -2.642 -0.190 0.000) 2.649 5.140 ( -6.911 -0.017 0.000) 6.911 5.175 ( 2.085 -0.094 0.000) 2.087 5.230 ( 0.544 0.032 0.000) 0.545 5.437 ( 7.078 0.154 0.000) 7.080 5.560 ( -0.027 -1.791 0.000) 1.791 6.076 ( 1.256 0.365 0.000) 1.308 6.257 ( -0.552 -0.584 0.000) 0.803 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.062 -0.441 0.000) 0.445 1.013 ( 2.098 -0.099 0.000) 2.101 1.086 ( -10.050 -6.395 0.000) 11.912 1.360 ( 0.965 -8.230 0.000) 8.286 1.469 ( -7.021 0.222 0.000) 7.024 1.490 ( 0.445 -4.908 0.000) 4.928 1.606 ( -3.263 -3.873 0.000) 5.064 1.721 ( -7.712 -0.243 0.000) 7.716 1.741 ( -2.914 1.894 0.000) 3.475 1.795 ( 1.393 0.888 0.000) 1.652 1.865 ( -2.215 5.260 0.000) 5.707 1.955 ( -0.679 4.098 0.000) 4.154 2.307 ( -5.646 2.967 0.000) 6.379 2.313 ( -7.087 3.058 0.000) 7.719 2.456 ( 5.055 0.137 0.000) 5.057 2.748 ( -6.680 0.778 0.000) 6.725 2.807 ( -14.655 -0.344 0.000) 14.659 3.078 ( -0.370 0.429 0.000) 0.567 3.427 ( 5.375 0.531 0.000) 5.401 3.677 ( -1.022 -0.072 0.000) 1.024 3.747 ( -1.940 -0.018 0.000) 1.940 3.776 ( 8.470 1.054 0.000) 8.536 3.817 ( 1.982 -0.209 0.000) 1.993 3.939 ( 1.729 0.031 0.000) 1.729 3.966 ( -1.951 -0.223 0.000) 1.964 4.118 ( -3.986 0.021 0.000) 3.986 4.594 ( -0.753 -2.080 0.000) 2.213 4.828 ( -0.024 -0.099 0.000) 0.102 4.988 ( -0.865 -0.267 0.000) 0.905 5.014 ( -5.292 -0.232 0.000) 5.297 5.217 ( 1.883 -0.103 0.000) 1.885 5.237 ( 0.063 -0.056 0.000) 0.084 5.532 ( 0.868 -2.110 0.000) 2.282 5.614 ( 5.851 -0.992 0.000) 5.935 6.107 ( 2.103 0.717 0.000) 2.222 6.248 ( -0.807 -1.103 0.000) 1.366 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -2.539 0.928 0.000) 2.703 0.881 ( -13.063 -3.888 0.000) 13.629 1.050 ( 1.235 -2.035 0.000) 2.381 1.261 ( -12.333 -0.279 0.000) 12.337 1.335 ( -6.240 -3.574 0.000) 7.191 1.551 ( 0.124 -7.560 0.000) 7.561 1.612 ( -2.489 -2.481 0.000) 3.514 1.618 ( -3.473 0.096 0.000) 3.474 1.642 ( -2.910 1.345 0.000) 3.206 1.759 ( -6.555 2.785 0.000) 7.122 1.810 ( -0.045 0.704 0.000) 0.706 1.894 ( -3.378 1.099 0.000) 3.553 2.087 ( -7.414 5.856 0.000) 9.448 2.235 ( -3.208 2.583 0.000) 4.118 2.493 ( -16.077 -0.467 0.000) 16.084 2.536 ( 3.043 -0.129 0.000) 3.046 2.579 ( -9.955 0.531 0.000) 9.970 3.063 ( -0.601 0.949 0.000) 1.123 3.512 ( 2.494 0.607 0.000) 2.567 3.659 ( -0.259 -0.041 0.000) 0.263 3.701 ( -3.592 0.275 0.000) 3.602 3.752 ( -3.830 0.436 0.000) 3.854 3.914 ( -2.776 -0.438 0.000) 2.810 3.997 ( 4.353 0.246 0.000) 4.360 4.042 ( 13.218 0.989 0.000) 13.255 4.088 ( 1.002 0.108 0.000) 1.008 4.562 ( -3.517 -4.550 0.000) 5.750 4.826 ( -0.171 -0.286 0.000) 0.333 4.928 ( -2.937 -0.214 0.000) 2.944 4.981 ( -0.835 -0.179 0.000) 0.854 5.210 ( -2.306 -0.251 0.000) 2.320 5.273 ( 3.058 -0.184 0.000) 3.063 5.533 ( -2.512 -5.886 0.000) 6.400 5.757 ( 8.222 1.300 0.000) 8.324 6.148 ( 2.258 0.678 0.000) 2.358 6.238 ( -0.603 -1.070 0.000) 1.229 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -13.783 0.006 0.000) 13.783 0.717 ( -12.152 3.144 0.000) 12.552 1.047 ( -6.336 -2.326 0.000) 6.750 1.112 ( 1.078 -3.631 0.000) 3.787 1.172 ( -13.432 4.601 0.000) 14.198 1.356 ( -13.052 0.083 0.000) 13.052 1.499 ( -8.073 4.231 0.000) 9.115 1.563 ( -1.937 1.121 0.000) 2.238 1.600 ( -3.467 -4.143 0.000) 5.403 1.748 ( 2.150 -1.638 0.000) 2.703 1.751 ( -6.640 0.023 0.000) 6.640 1.860 ( -0.105 -4.557 0.000) 4.558 2.010 ( 0.739 2.049 0.000) 2.178 2.166 ( -2.307 1.693 0.000) 2.862 2.234 ( -8.678 -0.203 0.000) 8.680 2.367 ( -10.667 0.359 0.000) 10.673 2.586 ( 1.932 -0.396 0.000) 1.972 3.055 ( 0.484 1.023 0.000) 1.132 3.505 ( -2.137 0.333 0.000) 2.163 3.575 ( -8.710 0.243 0.000) 8.714 3.649 ( -6.048 0.771 0.000) 6.097 3.677 ( 1.325 -0.119 0.000) 1.330 3.884 ( -0.528 -0.320 0.000) 0.618 4.097 ( 5.542 0.645 0.000) 5.580 4.129 ( 3.164 0.248 0.000) 3.174 4.266 ( 6.364 -3.759 0.000) 7.391 4.532 ( -0.715 -4.815 0.000) 4.868 4.829 ( 0.343 -0.446 0.000) 0.563 4.894 ( -0.719 0.228 0.000) 0.755 4.958 ( -1.344 0.264 0.000) 1.370 5.143 ( -4.475 -0.268 0.000) 4.483 5.339 ( 3.024 -0.708 0.000) 3.106 5.495 ( -5.886 -10.305 0.000) 11.867 5.916 ( 9.098 3.698 0.000) 9.821 6.180 ( 0.836 -0.749 0.000) 1.122 6.241 ( 0.851 0.514 0.000) 0.994 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -12.058 5.927 0.000) 13.436 0.398 ( -16.996 3.587 0.000) 17.370 0.714 ( -24.205 12.124 0.000) 27.072 0.956 ( -3.545 -1.059 0.000) 3.700 1.190 ( 3.402 -5.313 0.000) 6.309 1.228 ( -2.516 0.020 0.000) 2.516 1.326 ( -6.492 4.352 0.000) 7.815 1.526 ( -1.715 1.502 0.000) 2.280 1.530 ( -4.628 -2.688 0.000) 5.352 1.572 ( -9.034 0.100 0.000) 9.035 1.785 ( 2.380 -0.067 0.000) 2.381 1.910 ( 0.847 -4.198 0.000) 4.282 2.033 ( 1.556 0.814 0.000) 1.756 2.148 ( -0.649 -0.804 0.000) 1.034 2.155 ( -0.817 0.054 0.000) 0.819 2.192 ( -3.641 1.437 0.000) 3.914 2.617 ( 0.989 -0.494 0.000) 1.105 3.072 ( 1.564 0.728 0.000) 1.725 3.396 ( -8.000 0.184 0.000) 8.002 3.457 ( -2.025 0.107 0.000) 2.028 3.529 ( -5.120 0.112 0.000) 5.122 3.698 ( 0.644 -0.289 0.000) 0.706 3.884 ( 0.150 -0.132 0.000) 0.200 4.188 ( 3.593 0.782 0.000) 3.677 4.189 ( 2.644 0.387 0.000) 2.672 4.238 ( -18.501 -23.487 0.000) 29.899 4.628 ( 7.865 1.149 0.000) 7.948 4.842 ( 0.552 -0.481 0.000) 0.732 4.892 ( 0.754 1.009 0.000) 1.260 4.933 ( -0.719 0.743 0.000) 1.034 5.047 ( -4.851 -0.058 0.000) 4.852 5.357 ( -11.483 -15.536 0.000) 19.319 5.412 ( -2.175 -3.698 0.000) 4.290 6.077 ( 10.467 7.052 0.000) 12.621 6.192 ( -0.174 -1.982 0.000) 1.989 6.259 ( 1.285 1.924 0.000) 2.314 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.094 ( -0.000 8.810 0.000) 8.810 0.164 ( -0.000 15.408 0.000) 15.408 0.247 ( -0.000 23.155 0.000) 23.155 0.923 ( 0.000 -0.505 0.000) 0.505 1.208 ( -0.000 2.753 0.000) 2.753 1.232 ( -0.000 0.964 0.000) 0.964 1.270 ( 0.000 -5.177 0.000) 5.177 1.443 ( -0.000 0.048 0.000) 0.048 1.477 ( 0.000 -1.567 0.000) 1.567 1.514 ( -0.000 2.246 0.000) 2.246 1.874 ( 0.000 -2.050 0.000) 2.050 1.918 ( 0.000 -0.868 0.000) 0.868 2.072 ( -0.000 0.132 0.000) 0.132 2.080 ( 0.000 -1.819 0.000) 1.819 2.153 ( -0.000 0.060 0.000) 0.060 2.471 ( 0.000 -3.313 0.000) 3.313 2.630 ( 0.000 -0.391 0.000) 0.391 3.095 ( -0.000 0.328 0.000) 0.328 3.307 ( -0.000 0.146 0.000) 0.146 3.311 ( -0.000 0.163 0.000) 0.163 3.436 ( -0.000 0.022 0.000) 0.022 3.475 ( -0.000 0.046 0.000) 0.046 3.705 ( 0.000 -0.264 0.000) 0.264 3.887 ( 0.000 -0.068 0.000) 0.068 4.215 ( -0.000 0.319 0.000) 0.319 4.221 ( -0.000 0.614 0.000) 0.614 4.755 ( 0.000 -1.577 0.000) 1.577 4.850 ( 0.000 -0.368 0.000) 0.368 4.922 ( -0.000 0.698 0.000) 0.698 4.952 ( 0.000 -0.245 0.000) 0.245 4.987 ( -0.000 0.075 0.000) 0.075 5.016 ( -0.000 0.079 0.000) 0.079 5.421 ( 0.000 -0.029 0.000) 0.029 6.200 ( 0.000 -1.995 0.000) 1.995 6.247 ( 0.000 -0.039 0.000) 0.039 6.263 ( -0.000 1.996 0.000) 1.996 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.545 0.000 0.000) 0.545 1.015 ( -3.306 -0.000 0.000) 3.306 1.234 ( 11.118 0.000 0.000) 11.118 1.465 ( 7.387 0.000 0.000) 7.387 1.556 ( 4.724 0.000 0.000) 4.724 1.634 ( 0.765 0.000 0.000) 0.765 1.672 ( -0.369 -0.000 0.000) 0.369 1.728 ( 7.586 0.000 0.000) 7.586 1.743 ( 1.780 0.000 0.000) 1.780 1.756 ( -6.300 -0.000 0.000) 6.300 1.757 ( 1.176 0.000 0.000) 1.176 1.775 ( -1.479 -0.000 0.000) 1.479 2.220 ( 13.680 0.000 0.000) 13.680 2.269 ( 4.130 0.000 0.000) 4.130 2.453 ( -5.266 -0.000 0.000) 5.266 2.732 ( 6.545 0.000 0.000) 6.545 2.814 ( 14.445 0.000 0.000) 14.445 3.070 ( 0.989 0.000 0.000) 0.989 3.416 ( -5.105 -0.000 0.000) 5.105 3.678 ( 1.089 0.000 0.000) 1.089 3.747 ( 2.218 0.000 0.000) 2.218 3.751 ( -10.197 -0.000 0.000) 10.197 3.825 ( 0.454 0.000 0.000) 0.454 3.938 ( -1.671 -0.000 0.000) 1.671 3.971 ( 1.714 0.000 0.000) 1.714 4.117 ( 4.019 0.000 0.000) 4.019 4.634 ( -1.299 -0.000 0.000) 1.299 4.830 ( -0.136 -0.000 0.000) 0.136 4.994 ( 0.528 0.000 0.000) 0.528 5.017 ( 5.474 0.000 0.000) 5.474 5.221 ( -2.255 -0.000 0.000) 2.255 5.235 ( 0.083 0.000 0.000) 0.083 5.569 ( -6.632 -0.000 0.000) 6.632 5.641 ( -1.588 -0.000 0.000) 1.588 6.094 ( -1.876 -0.000 0.000) 1.876 6.268 ( 0.477 0.000 0.000) 0.477 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.444 0.182 0.000) 0.480 0.954 ( -2.879 -0.173 0.000) 2.884 1.339 ( -1.357 2.280 0.000) 2.653 1.487 ( -5.189 2.758 0.000) 5.877 1.543 ( 1.366 0.040 0.000) 1.366 1.584 ( -4.485 1.742 0.000) 4.812 1.684 ( 0.913 -1.127 0.000) 1.451 1.744 ( 0.159 -3.008 0.000) 3.013 1.753 ( -0.618 -0.165 0.000) 0.639 1.815 ( 5.955 0.356 0.000) 5.965 1.828 ( 5.423 -1.083 0.000) 5.530 1.910 ( 9.816 -0.002 0.000) 9.816 2.332 ( -6.770 -0.057 0.000) 6.770 2.338 ( 2.539 -0.216 0.000) 2.548 2.425 ( 6.616 -0.556 0.000) 6.639 2.833 ( 3.767 -0.093 0.000) 3.768 3.035 ( 7.502 0.036 0.000) 7.502 3.080 ( -0.030 -0.039 0.000) 0.049 3.333 ( -2.962 -0.063 0.000) 2.962 3.578 ( -5.878 -0.269 0.000) 5.884 3.692 ( 0.285 0.025 0.000) 0.286 3.809 ( 4.144 0.049 0.000) 4.144 3.843 ( 0.310 0.188 0.000) 0.363 3.920 ( -0.315 -0.006 0.000) 0.315 3.974 ( -1.411 0.004 0.000) 1.411 4.239 ( 7.852 0.005 0.000) 7.852 4.561 ( -5.822 0.119 0.000) 5.823 4.824 ( -0.408 0.000 0.000) 0.408 5.024 ( 2.487 0.051 0.000) 2.488 5.142 ( 6.932 0.047 0.000) 6.932 5.176 ( -2.512 -0.003 0.000) 2.512 5.228 ( -0.449 -0.040 0.000) 0.451 5.436 ( -6.968 0.015 0.000) 6.968 5.603 ( -1.967 0.443 0.000) 2.016 6.068 ( -0.838 -0.084 0.000) 0.842 6.271 ( -0.123 0.143 0.000) 0.189 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -1.273 0.490 0.000) 1.364 0.925 ( 1.359 -0.490 0.000) 1.445 1.227 ( -5.696 2.525 0.000) 6.231 1.391 ( -5.119 -2.615 0.000) 5.748 1.480 ( -4.437 1.135 0.000) 4.580 1.549 ( -0.242 0.012 0.000) 0.243 1.719 ( -2.595 -2.591 0.000) 3.667 1.741 ( 1.949 -0.880 0.000) 2.138 1.754 ( 0.621 -0.003 0.000) 0.621 1.924 ( 4.605 1.724 0.000) 4.917 1.937 ( 4.987 1.185 0.000) 5.126 2.044 ( -0.059 -0.003 0.000) 0.059 2.235 ( 0.358 0.003 0.000) 0.358 2.369 ( 0.613 0.036 0.000) 0.614 2.498 ( 1.009 -0.473 0.000) 1.114 2.879 ( 0.828 0.351 0.000) 0.899 3.075 ( -0.221 -0.247 0.000) 0.331 3.106 ( -0.101 0.003 0.000) 0.101 3.305 ( 0.185 -0.006 0.000) 0.185 3.532 ( 0.975 -0.048 0.000) 0.976 3.692 ( -0.120 -0.001 0.000) 0.120 3.837 ( -0.692 0.072 0.000) 0.696 3.874 ( -0.421 -0.002 0.000) 0.421 3.918 ( 0.049 0.090 0.000) 0.102 3.937 ( 0.190 -0.084 0.000) 0.208 4.375 ( -0.211 -0.012 0.000) 0.212 4.445 ( -0.065 -0.007 0.000) 0.065 4.819 ( 0.023 0.001 0.000) 0.023 5.063 ( -0.234 0.003 0.000) 0.234 5.136 ( -0.040 0.017 0.000) 0.044 5.220 ( 0.229 -0.045 0.000) 0.233 5.283 ( 0.169 -0.005 0.000) 0.169 5.300 ( -0.295 0.024 0.000) 0.296 5.565 ( -1.619 0.015 0.000) 1.619 6.063 ( 0.323 0.000 0.000) 0.323 6.264 ( -0.533 0.000 0.000) 0.533 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.578 -0.305 0.000) 0.654 0.971 ( 2.597 0.295 0.000) 2.614 1.131 ( -4.719 -3.062 0.000) 5.625 1.302 ( -4.646 -3.034 0.000) 5.549 1.426 ( -1.309 -2.411 0.000) 2.743 1.538 ( -1.211 -0.106 0.000) 1.215 1.654 ( -4.882 -2.669 0.000) 5.564 1.774 ( 0.699 0.276 0.000) 0.752 1.775 ( 1.461 0.448 0.000) 1.528 1.910 ( -9.925 -0.012 0.000) 9.925 1.960 ( 0.777 3.948 0.000) 4.024 1.999 ( 1.961 2.281 0.000) 3.007 2.340 ( 6.853 0.159 0.000) 6.855 2.365 ( -0.836 0.592 0.000) 1.024 2.477 ( -3.265 0.717 0.000) 3.342 2.856 ( -2.938 0.750 0.000) 3.032 3.030 ( -7.803 -0.096 0.000) 7.804 3.079 ( 0.328 -0.182 0.000) 0.375 3.341 ( 3.434 0.161 0.000) 3.438 3.610 ( 7.044 0.608 0.000) 7.070 3.688 ( -0.351 -0.073 0.000) 0.359 3.803 ( -4.092 -0.113 0.000) 4.094 3.821 ( -0.908 -0.391 0.000) 0.989 3.921 ( 0.320 0.024 0.000) 0.321 3.973 ( 1.142 -0.034 0.000) 1.143 4.238 ( -7.744 -0.024 0.000) 7.744 4.545 ( 4.153 -0.364 0.000) 4.169 4.824 ( 0.336 0.002 0.000) 0.336 5.017 ( -2.698 -0.139 0.000) 2.702 5.140 ( -7.160 0.031 0.000) 7.160 5.174 ( 2.209 -0.101 0.000) 2.212 5.230 ( 0.549 -0.006 0.000) 0.549 5.439 ( 7.344 0.215 0.000) 7.347 5.542 ( -0.981 -1.392 0.000) 1.703 6.080 ( 1.447 0.284 0.000) 1.475 6.251 ( -0.837 -0.444 0.000) 0.947 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.187 -0.379 0.000) 0.423 1.012 ( 1.471 -0.094 0.000) 1.474 1.024 ( -8.789 -5.091 0.000) 10.157 1.282 ( -0.357 -6.399 0.000) 6.409 1.443 ( 0.992 -3.864 0.000) 3.989 1.471 ( -6.819 0.202 0.000) 6.822 1.570 ( -4.397 -2.948 0.000) 5.294 1.719 ( -7.894 -0.159 0.000) 7.896 1.757 ( -2.095 1.184 0.000) 2.407 1.804 ( 1.473 0.712 0.000) 1.636 1.918 ( -2.764 4.616 0.000) 5.380 1.987 ( -2.003 2.051 0.000) 2.867 2.328 ( -2.349 1.613 0.000) 2.849 2.351 ( -8.459 3.340 0.000) 9.094 2.457 ( 4.951 0.120 0.000) 4.953 2.756 ( -6.831 0.686 0.000) 6.866 2.803 ( -14.764 -0.301 0.000) 14.767 3.083 ( -0.029 0.376 0.000) 0.377 3.432 ( 5.511 0.460 0.000) 5.530 3.676 ( -0.987 -0.062 0.000) 0.989 3.746 ( -1.803 -0.017 0.000) 1.803 3.784 ( 5.401 0.413 0.000) 5.416 3.818 ( 5.521 0.357 0.000) 5.532 3.939 ( 1.756 0.028 0.000) 1.756 3.964 ( -2.070 -0.197 0.000) 2.079 4.118 ( -3.967 0.008 0.000) 3.967 4.572 ( -1.958 -1.892 0.000) 2.723 4.827 ( -0.105 -0.085 0.000) 0.135 4.985 ( -0.825 -0.175 0.000) 0.843 5.011 ( -5.407 -0.248 0.000) 5.413 5.216 ( 1.949 -0.017 0.000) 1.950 5.236 ( -0.127 -0.165 0.000) 0.208 5.510 ( -1.294 -1.963 0.000) 2.352 5.605 ( 7.357 -0.655 0.000) 7.386 6.115 ( 2.313 0.742 0.000) 2.429 6.236 ( -1.067 -1.076 0.000) 1.515 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -10.319 -1.674 0.000) 10.454 0.876 ( -1.098 0.962 0.000) 1.460 1.028 ( -0.194 -1.971 0.000) 1.980 1.258 ( -13.260 -0.392 0.000) 13.266 1.288 ( -3.416 -5.401 0.000) 6.390 1.477 ( -1.185 -5.776 0.000) 5.896 1.560 ( 1.222 -5.667 0.000) 5.797 1.620 ( -2.995 0.147 0.000) 2.998 1.678 ( -4.674 3.566 0.000) 5.878 1.797 ( -7.330 3.967 0.000) 8.335 1.817 ( -0.275 0.667 0.000) 0.721 1.904 ( -5.120 0.699 0.000) 5.168 2.143 ( -8.557 4.659 0.000) 9.743 2.260 ( -3.360 2.124 0.000) 3.975 2.488 ( -16.101 -0.459 0.000) 16.107 2.534 ( 2.892 -0.143 0.000) 2.895 2.584 ( -10.053 0.504 0.000) 10.066 3.073 ( -0.400 0.945 0.000) 1.026 3.518 ( 2.422 0.600 0.000) 2.496 3.658 ( -0.265 -0.032 0.000) 0.267 3.704 ( -3.476 0.269 0.000) 3.487 3.757 ( -3.274 0.428 0.000) 3.302 3.910 ( -2.840 -0.431 0.000) 2.872 4.000 ( 4.566 0.235 0.000) 4.572 4.056 ( 12.879 1.559 0.000) 12.973 4.089 ( 1.105 0.082 0.000) 1.108 4.509 ( -5.525 -5.329 0.000) 7.676 4.823 ( -0.290 -0.288 0.000) 0.409 4.926 ( -2.815 -0.191 0.000) 2.822 4.979 ( -0.678 -0.157 0.000) 0.696 5.207 ( -2.420 -0.262 0.000) 2.434 5.270 ( 2.913 -0.262 0.000) 2.925 5.475 ( -3.992 -4.817 0.000) 6.256 5.768 ( 8.930 0.660 0.000) 8.954 6.156 ( 2.011 0.934 0.000) 2.217 6.226 ( -0.320 -1.323 0.000) 1.361 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -9.472 4.295 0.000) 10.400 0.757 ( -11.200 4.306 0.000) 11.999 1.017 ( -5.028 -3.253 0.000) 5.989 1.071 ( -1.913 -4.187 0.000) 4.603 1.204 ( -7.708 1.289 0.000) 7.815 1.358 ( -13.415 -0.736 0.000) 13.435 1.529 ( -5.368 1.507 0.000) 5.575 1.575 ( -4.848 0.101 0.000) 4.849 1.575 ( -1.404 1.094 0.000) 1.780 1.729 ( 3.261 -1.724 0.000) 3.689 1.752 ( -7.052 0.047 0.000) 7.052 1.818 ( -3.222 -3.294 0.000) 4.608 2.028 ( -1.146 1.427 0.000) 1.830 2.181 ( -3.599 1.048 0.000) 3.749 2.232 ( -8.457 -0.253 0.000) 8.461 2.371 ( -10.735 0.376 0.000) 10.741 2.582 ( 1.777 -0.462 0.000) 1.836 3.066 ( 0.468 1.143 0.000) 1.235 3.508 ( -2.271 0.376 0.000) 2.302 3.577 ( -8.748 0.285 0.000) 8.753 3.659 ( -6.067 1.149 0.000) 6.175 3.675 ( 1.186 -0.158 0.000) 1.197 3.881 ( -0.400 -0.326 0.000) 0.516 4.105 ( 5.772 0.716 0.000) 5.816 4.133 ( 3.313 0.378 0.000) 3.335 4.220 ( -1.431 -4.716 0.000) 4.928 4.475 ( 2.168 -5.772 0.000) 6.165 4.824 ( 0.234 -0.525 0.000) 0.575 4.896 ( -0.361 0.249 0.000) 0.439 4.961 ( -0.952 0.410 0.000) 1.037 5.139 ( -4.458 -0.380 0.000) 4.474 5.325 ( 0.643 -2.246 0.000) 2.336 5.405 ( -5.464 -6.250 0.000) 8.302 5.946 ( 9.845 2.125 0.000) 10.072 6.172 ( -0.143 -0.737 0.000) 0.751 6.247 ( 1.931 0.478 0.000) 1.989 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -15.933 4.950 0.000) 16.684 0.446 ( -6.020 11.760 0.000) 13.211 0.846 ( -19.967 12.088 0.000) 23.341 0.941 ( -3.226 -1.816 0.000) 3.702 1.126 ( 2.528 -6.620 0.000) 7.086 1.234 ( -0.901 1.176 0.000) 1.482 1.377 ( -6.768 5.285 0.000) 8.587 1.495 ( -4.703 -3.641 0.000) 5.948 1.541 ( -3.582 1.260 0.000) 3.797 1.574 ( -6.792 0.257 0.000) 6.796 1.777 ( 1.876 -1.519 0.000) 2.414 1.859 ( 2.894 -5.051 0.000) 5.821 2.040 ( 0.724 0.527 0.000) 0.896 2.134 ( -1.779 -1.754 0.000) 2.498 2.156 ( -0.770 0.039 0.000) 0.771 2.203 ( -2.056 0.512 0.000) 2.119 2.611 ( 0.909 -0.682 0.000) 1.137 3.081 ( 1.441 0.943 0.000) 1.722 3.398 ( -7.982 0.251 0.000) 7.986 3.459 ( -2.115 0.143 0.000) 2.120 3.531 ( -5.591 0.310 0.000) 5.599 3.694 ( 0.540 -0.405 0.000) 0.675 3.883 ( 0.216 -0.131 0.000) 0.252 4.002 ( -28.587 -20.011 0.000) 34.895 4.195 ( 2.800 0.777 0.000) 2.905 4.198 ( 3.689 1.024 0.000) 3.829 4.621 ( 7.593 -1.992 0.000) 7.850 4.836 ( 0.494 -0.674 0.000) 0.836 4.902 ( 1.255 1.005 0.000) 1.608 4.943 ( -0.398 1.070 0.000) 1.142 5.046 ( -4.681 -0.128 0.000) 4.682 5.217 ( -13.062 -9.476 0.000) 16.137 5.403 ( 1.526 -0.234 0.000) 1.544 6.127 ( 9.568 2.931 0.000) 10.006 6.172 ( -0.375 -1.730 0.000) 1.771 6.278 ( 1.565 1.669 0.000) 2.288 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( -0.000 8.340 0.000) 8.340 0.323 ( -0.000 14.530 0.000) 14.530 0.485 ( -0.000 21.971 0.000) 21.971 0.915 ( 0.000 -1.113 0.000) 1.113 1.202 ( 0.000 -7.398 0.000) 7.398 1.247 ( -0.000 1.717 0.000) 1.717 1.250 ( -0.000 5.125 0.000) 5.125 1.443 ( -0.000 0.083 0.000) 0.083 1.453 ( 0.000 -2.966 0.000) 2.966 1.539 ( -0.000 2.321 0.000) 2.321 1.842 ( 0.000 -4.014 0.000) 4.014 1.905 ( 0.000 -1.533 0.000) 1.533 2.053 ( 0.000 -3.055 0.000) 3.055 2.074 ( -0.000 0.205 0.000) 0.205 2.154 ( -0.000 0.079 0.000) 0.079 2.421 ( 0.000 -6.194 0.000) 6.194 2.624 ( 0.000 -0.684 0.000) 0.684 3.100 ( -0.000 0.549 0.000) 0.549 3.310 ( -0.000 0.256 0.000) 0.256 3.314 ( -0.000 0.286 0.000) 0.286 3.436 ( -0.000 0.035 0.000) 0.035 3.476 ( -0.000 0.078 0.000) 0.078 3.702 ( 0.000 -0.463 0.000) 0.463 3.886 ( 0.000 -0.080 0.000) 0.080 4.221 ( -0.000 0.741 0.000) 0.741 4.230 ( -0.000 1.026 0.000) 1.026 4.730 ( 0.000 -3.060 0.000) 3.060 4.845 ( 0.000 -0.652 0.000) 0.652 4.931 ( -0.000 0.887 0.000) 0.887 4.950 ( -0.000 0.014 0.000) 0.014 4.988 ( -0.000 0.129 0.000) 0.129 5.017 ( -0.000 0.136 0.000) 0.136 5.421 ( 0.000 -0.044 0.000) 0.044 6.178 ( 0.000 -2.032 0.000) 2.032 6.246 ( 0.000 -0.065 0.000) 0.065 6.284 ( -0.000 2.049 0.000) 2.049 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -2.010 -0.000 0.000) 2.010 0.922 ( 2.109 0.000 0.000) 2.109 1.243 ( -6.848 -0.000 0.000) 6.848 1.374 ( -5.671 -0.000 0.000) 5.671 1.487 ( -5.188 -0.000 0.000) 5.188 1.549 ( -0.280 -0.000 0.000) 0.280 1.703 ( -2.819 -0.000 0.000) 2.819 1.737 ( 2.940 0.000 0.000) 2.940 1.754 ( 0.718 0.000 0.000) 0.718 1.934 ( 5.153 0.000 0.000) 5.153 1.943 ( 5.141 0.000 0.000) 5.141 2.044 ( -0.068 -0.000 0.000) 0.068 2.235 ( 0.413 0.000 0.000) 0.413 2.369 ( 0.724 0.000 0.000) 0.724 2.495 ( 1.164 0.000 0.000) 1.164 2.881 ( 0.965 0.000 0.000) 0.965 3.074 ( -0.264 -0.000 0.000) 0.264 3.106 ( -0.117 -0.000 0.000) 0.117 3.305 ( 0.213 0.000 0.000) 0.213 3.532 ( 1.123 0.000 0.000) 1.123 3.692 ( -0.138 -0.000 0.000) 0.138 3.837 ( -0.797 -0.000 0.000) 0.797 3.874 ( -0.484 -0.000 0.000) 0.484 3.919 ( 0.047 0.000 0.000) 0.047 3.937 ( 0.227 0.000 0.000) 0.227 4.375 ( -0.244 -0.000 0.000) 0.244 4.445 ( -0.075 -0.000 0.000) 0.075 4.819 ( 0.026 0.000 0.000) 0.026 5.063 ( -0.270 -0.000 0.000) 0.270 5.136 ( -0.048 -0.000 0.000) 0.048 5.220 ( 0.265 0.000 0.000) 0.265 5.283 ( 0.196 0.000 0.000) 0.196 5.300 ( -0.341 -0.000 0.000) 0.341 5.565 ( -1.869 -0.000 0.000) 1.869 6.063 ( 0.373 0.000 0.000) 0.373 6.264 ( -0.616 -0.000 0.000) 0.616 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.705 -0.107 0.000) 0.713 0.973 ( 2.661 0.104 0.000) 2.663 1.110 ( -6.735 -1.004 0.000) 6.809 1.280 ( -4.244 -1.126 0.000) 4.391 1.409 ( -2.317 -0.811 0.000) 2.455 1.537 ( -1.193 -0.039 0.000) 1.194 1.634 ( -4.382 -0.996 0.000) 4.494 1.775 ( 0.843 0.057 0.000) 0.845 1.778 ( 1.604 0.165 0.000) 1.613 1.910 ( -9.956 -0.006 0.000) 9.956 1.995 ( 1.231 2.429 0.000) 2.723 2.010 ( 1.543 -0.245 0.000) 1.562 2.341 ( 6.866 0.059 0.000) 6.866 2.369 ( -0.597 0.232 0.000) 0.641 2.481 ( -2.569 0.223 0.000) 2.579 2.862 ( -2.956 0.307 0.000) 2.972 3.029 ( -7.852 -0.035 0.000) 7.852 3.077 ( 0.489 -0.088 0.000) 0.497 3.342 ( 3.510 0.058 0.000) 3.510 3.615 ( 7.230 0.211 0.000) 7.233 3.688 ( -0.361 -0.027 0.000) 0.362 3.802 ( -4.090 -0.040 0.000) 4.090 3.818 ( -1.020 -0.131 0.000) 1.029 3.921 ( 0.315 0.009 0.000) 0.315 3.973 ( 1.110 -0.014 0.000) 1.110 4.238 ( -7.729 -0.010 0.000) 7.729 4.542 ( 3.891 -0.135 0.000) 3.893 4.824 ( 0.325 0.001 0.000) 0.325 5.016 ( -2.730 -0.051 0.000) 2.730 5.140 ( -7.384 0.021 0.000) 7.384 5.173 ( 2.364 -0.045 0.000) 2.364 5.230 ( 0.546 -0.008 0.000) 0.546 5.441 ( 7.647 0.111 0.000) 7.648 5.532 ( -1.682 -0.537 0.000) 1.765 6.082 ( 1.570 0.108 0.000) 1.574 6.248 ( -1.014 -0.167 0.000) 1.028 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.373 -0.218 0.000) 0.432 0.982 ( -7.451 -2.810 0.000) 7.963 1.011 ( 1.001 -0.057 0.000) 1.003 1.229 ( -1.963 -3.490 0.000) 4.004 1.411 ( 1.419 -2.147 0.000) 2.574 1.473 ( -6.664 0.121 0.000) 6.666 1.546 ( -4.981 -1.583 0.000) 5.227 1.718 ( -8.033 -0.076 0.000) 8.034 1.766 ( -1.609 0.556 0.000) 1.703 1.810 ( 1.539 0.393 0.000) 1.589 1.960 ( -3.071 3.399 0.000) 4.581 1.998 ( -2.754 0.048 0.000) 2.755 2.341 ( -2.053 0.886 0.000) 2.236 2.379 ( -7.533 1.882 0.000) 7.765 2.458 ( 4.875 0.070 0.000) 4.876 2.762 ( -6.978 0.401 0.000) 6.990 2.801 ( -14.845 -0.175 0.000) 14.846 3.086 ( 0.235 0.219 0.000) 0.321 3.436 ( 5.611 0.265 0.000) 5.617 3.675 ( -0.960 -0.036 0.000) 0.961 3.746 ( -1.703 -0.011 0.000) 1.703 3.786 ( 2.848 -0.028 0.000) 2.848 3.823 ( 8.480 0.493 0.000) 8.495 3.939 ( 1.775 0.017 0.000) 1.775 3.962 ( -2.158 -0.115 0.000) 2.161 4.118 ( -3.954 -0.000 0.000) 3.954 4.556 ( -2.931 -1.135 0.000) 3.143 4.826 ( -0.165 -0.049 0.000) 0.172 4.984 ( -0.679 -0.070 0.000) 0.682 5.009 ( -5.609 -0.170 0.000) 5.611 5.216 ( 2.104 0.025 0.000) 2.104 5.234 ( -0.376 -0.150 0.000) 0.404 5.493 ( -2.499 -1.164 0.000) 2.756 5.600 ( 8.122 -0.318 0.000) 8.128 6.122 ( 2.560 0.509 0.000) 2.610 6.226 ( -1.351 -0.701 0.000) 1.522 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -6.812 0.638 0.000) 6.842 0.885 ( 0.264 0.729 0.000) 0.776 1.010 ( -1.356 -1.412 0.000) 1.958 1.225 ( -1.683 -6.055 0.000) 6.285 1.254 ( -14.248 -0.351 0.000) 14.252 1.435 ( -3.154 -2.134 0.000) 3.808 1.504 ( 1.663 -4.822 0.000) 5.101 1.621 ( -2.611 0.136 0.000) 2.615 1.708 ( -3.575 2.163 0.000) 4.178 1.823 ( -0.456 0.467 0.000) 0.653 1.837 ( -7.435 3.574 0.000) 8.249 1.908 ( -6.018 -0.005 0.000) 6.018 2.183 ( -9.554 3.025 0.000) 10.022 2.279 ( -3.661 1.326 0.000) 3.894 2.484 ( -16.160 -0.332 0.000) 16.164 2.533 ( 2.796 -0.112 0.000) 2.799 2.589 ( -10.135 0.353 0.000) 10.141 3.082 ( -0.242 0.689 0.000) 0.730 3.524 ( 2.355 0.435 0.000) 2.395 3.658 ( -0.255 -0.017 0.000) 0.256 3.707 ( -3.393 0.193 0.000) 3.399 3.761 ( -2.692 0.302 0.000) 2.709 3.906 ( -2.885 -0.313 0.000) 2.902 4.002 ( 4.745 0.167 0.000) 4.747 4.074 ( 13.195 1.746 0.000) 13.310 4.090 ( 1.152 0.046 0.000) 1.153 4.455 ( -8.039 -4.633 0.000) 9.279 4.820 ( -0.396 -0.212 0.000) 0.449 4.925 ( -2.738 -0.122 0.000) 2.740 4.978 ( -0.486 -0.104 0.000) 0.497 5.204 ( -2.564 -0.205 0.000) 2.572 5.268 ( 2.776 -0.242 0.000) 2.787 5.433 ( -4.771 -3.067 0.000) 5.672 5.772 ( 9.363 0.292 0.000) 9.367 6.167 ( 1.749 1.159 0.000) 2.098 6.211 ( -0.025 -1.441 0.000) 1.441 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -4.458 7.876 0.000) 9.050 0.806 ( -10.072 5.061 0.000) 11.272 0.982 ( -4.055 -3.213 0.000) 5.174 1.025 ( -4.680 -4.523 0.000) 6.508 1.197 ( -4.859 -2.830 0.000) 5.623 1.333 ( -8.839 -3.095 0.000) 9.365 1.544 ( -3.305 0.790 0.000) 3.398 1.586 ( -1.031 0.830 0.000) 1.323 1.587 ( -5.935 1.913 0.000) 6.235 1.722 ( 0.903 0.712 0.000) 1.150 1.752 ( -7.433 0.057 0.000) 7.434 1.789 ( -5.543 -2.255 0.000) 5.984 2.040 ( -2.940 0.715 0.000) 3.026 2.188 ( -4.860 0.393 0.000) 4.876 2.229 ( -8.253 -0.235 0.000) 8.256 2.374 ( -10.848 0.283 0.000) 10.851 2.577 ( 1.622 -0.404 0.000) 1.672 3.078 ( 0.440 0.958 0.000) 1.054 3.512 ( -2.401 0.317 0.000) 2.422 3.580 ( -8.803 0.254 0.000) 8.807 3.672 ( -5.922 1.316 0.000) 6.067 3.673 ( 1.059 -0.159 0.000) 1.071 3.878 ( -0.258 -0.246 0.000) 0.357 4.112 ( 5.992 0.597 0.000) 6.022 4.133 ( 1.371 -0.931 0.000) 1.658 4.175 ( -7.894 -3.011 0.000) 8.449 4.416 ( 6.268 -5.192 0.000) 8.139 4.819 ( 0.120 -0.464 0.000) 0.479 4.899 ( -0.028 0.206 0.000) 0.208 4.966 ( -0.539 0.451 0.000) 0.703 5.135 ( -4.460 -0.400 0.000) 4.478 5.291 ( -4.807 -3.625 0.000) 6.020 5.366 ( -0.395 -1.710 0.000) 1.755 5.963 ( 10.170 1.108 0.000) 10.230 6.165 ( -0.843 -0.569 0.000) 1.017 6.251 ( 2.737 0.354 0.000) 2.760 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -15.203 5.213 0.000) 16.072 0.583 ( -3.050 13.784 0.000) 14.117 0.918 ( -2.887 -2.417 0.000) 3.765 0.956 ( -14.717 8.258 0.000) 16.875 1.057 ( 1.875 -6.244 0.000) 6.520 1.251 ( 0.364 1.851 0.000) 1.887 1.432 ( -5.517 4.245 0.000) 6.961 1.461 ( -5.972 -1.747 0.000) 6.223 1.551 ( -6.755 0.653 0.000) 6.787 1.578 ( -3.402 0.454 0.000) 3.433 1.748 ( -0.234 -4.227 0.000) 4.233 1.813 ( 4.829 -3.274 0.000) 5.835 2.042 ( -0.063 -0.130 0.000) 0.144 2.112 ( -1.625 -2.389 0.000) 2.889 2.156 ( -0.720 -0.004 0.000) 0.720 2.202 ( -3.608 -0.643 0.000) 3.665 2.604 ( 0.816 -0.688 0.000) 1.068 3.091 ( 1.286 0.889 0.000) 1.564 3.401 ( -7.959 0.251 0.000) 7.963 3.460 ( -2.217 0.138 0.000) 2.222 3.536 ( -6.317 0.661 0.000) 6.351 3.690 ( 0.423 -0.416 0.000) 0.593 3.826 ( -29.285 -13.531 0.000) 32.260 3.882 ( 0.292 -0.080 0.000) 0.303 4.205 ( 3.027 1.173 0.000) 3.246 4.208 ( 3.794 0.979 0.000) 3.918 4.592 ( 7.064 -3.293 0.000) 7.794 4.828 ( 0.423 -0.694 0.000) 0.813 4.912 ( 1.421 0.771 0.000) 1.617 4.955 ( -0.084 1.151 0.000) 1.154 5.044 ( -4.462 -0.206 0.000) 4.467 5.146 ( -9.904 -4.534 0.000) 10.892 5.402 ( 1.770 -0.133 0.000) 1.775 6.148 ( 8.615 1.262 0.000) 8.707 6.156 ( -0.554 -1.330 0.000) 1.441 6.294 ( 1.838 1.290 0.000) 2.246 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -0.000 7.403 0.000) 7.403 0.468 ( -0.000 12.916 0.000) 12.916 0.706 ( -0.000 19.695 0.000) 19.695 0.899 ( 0.000 -1.834 0.000) 1.834 1.122 ( 0.000 -7.440 0.000) 7.440 1.267 ( -0.000 2.072 0.000) 2.072 1.314 ( -0.000 6.876 0.000) 6.876 1.416 ( 0.000 -3.960 0.000) 3.960 1.444 ( -0.000 0.096 0.000) 0.096 1.560 ( -0.000 1.667 0.000) 1.667 1.790 ( 0.000 -5.729 0.000) 5.729 1.887 ( 0.000 -1.837 0.000) 1.837 2.018 ( 0.000 -3.359 0.000) 3.359 2.076 ( -0.000 0.207 0.000) 0.207 2.155 ( -0.000 0.048 0.000) 0.048 2.344 ( 0.000 -8.142 0.000) 8.142 2.616 ( 0.000 -0.799 0.000) 0.799 3.106 ( -0.000 0.605 0.000) 0.605 3.313 ( -0.000 0.300 0.000) 0.300 3.317 ( -0.000 0.334 0.000) 0.334 3.436 ( -0.000 0.037 0.000) 0.037 3.477 ( -0.000 0.086 0.000) 0.086 3.696 ( 0.000 -0.542 0.000) 0.542 3.885 ( 0.000 -0.037 0.000) 0.037 4.231 ( -0.000 1.248 0.000) 1.248 4.241 ( -0.000 1.131 0.000) 1.131 4.692 ( 0.000 -4.106 0.000) 4.106 4.837 ( 0.000 -0.778 0.000) 0.778 4.937 ( -0.000 0.244 0.000) 0.244 4.955 ( -0.000 0.943 0.000) 0.943 4.990 ( -0.000 0.149 0.000) 0.149 5.019 ( -0.000 0.156 0.000) 0.156 5.420 ( 0.000 -0.041 0.000) 0.041 6.158 ( 0.000 -1.692 0.000) 1.692 6.245 ( 0.000 -0.071 0.000) 0.071 6.305 ( -0.000 1.737 0.000) 1.737 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.442 0.000 0.000) 0.442 0.967 ( -6.856 -0.000 0.000) 6.856 1.011 ( 0.827 0.000 0.000) 0.827 1.210 ( -2.681 -0.000 0.000) 2.681 1.399 ( 1.573 0.000 0.000) 1.573 1.474 ( -6.606 -0.000 0.000) 6.606 1.537 ( -5.155 -0.000 0.000) 5.155 1.717 ( -8.085 -0.000 0.000) 8.085 1.769 ( -1.450 -0.000 0.000) 1.450 1.812 ( 1.564 0.000 0.000) 1.564 1.986 ( -3.425 -0.000 0.000) 3.425 1.991 ( -2.734 -0.000 0.000) 2.734 2.346 ( -1.960 -0.000 0.000) 1.960 2.389 ( -7.213 -0.000 0.000) 7.213 2.458 ( 4.847 0.000 0.000) 4.847 2.764 ( -7.039 -0.000 0.000) 7.039 2.800 ( -14.875 -0.000 0.000) 14.875 3.087 ( 0.334 0.000 0.000) 0.334 3.437 ( 5.648 0.000 0.000) 5.648 3.675 ( -0.951 -0.000 0.000) 0.951 3.746 ( -1.667 -0.000 0.000) 1.667 3.785 ( 2.195 0.000 0.000) 2.195 3.826 ( 9.299 0.000 0.000) 9.299 3.939 ( 1.782 0.000 0.000) 1.782 3.962 ( -2.190 -0.000 0.000) 2.190 4.118 ( -3.950 -0.000 0.000) 3.950 4.550 ( -3.309 -0.000 0.000) 3.309 4.826 ( -0.186 -0.000 0.000) 0.186 4.984 ( -0.589 -0.000 0.000) 0.589 5.008 ( -5.718 -0.000 0.000) 5.718 5.216 ( 2.201 0.000 0.000) 2.201 5.233 ( -0.508 -0.000 0.000) 0.508 5.487 ( -2.874 -0.000 0.000) 2.874 5.598 ( 8.345 0.000 0.000) 8.345 6.125 ( 2.688 0.000 0.000) 2.688 6.222 ( -1.492 -0.000 0.000) 1.492 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -3.922 0.873 0.000) 4.018 0.891 ( 1.106 0.273 0.000) 1.139 1.000 ( -2.004 -0.512 0.000) 2.069 1.174 ( -1.828 -2.890 0.000) 3.419 1.251 ( -14.897 -0.141 0.000) 14.898 1.427 ( -4.975 0.272 0.000) 4.983 1.463 ( 2.813 -2.547 0.000) 3.794 1.622 ( -2.401 0.055 0.000) 2.402 1.723 ( -2.904 0.696 0.000) 2.986 1.827 ( -0.556 0.167 0.000) 0.580 1.868 ( -7.570 1.878 0.000) 7.800 1.904 ( -6.199 -0.550 0.000) 6.224 2.205 ( -10.127 1.055 0.000) 10.181 2.288 ( -3.878 0.442 0.000) 3.903 2.481 ( -16.205 -0.121 0.000) 16.206 2.532 ( 2.751 -0.042 0.000) 2.751 2.591 ( -10.181 0.126 0.000) 10.182 3.087 ( -0.158 0.251 0.000) 0.297 3.527 ( 2.313 0.158 0.000) 2.319 3.658 ( -0.243 -0.005 0.000) 0.243 3.708 ( -3.352 0.070 0.000) 3.353 3.763 ( -2.315 0.107 0.000) 2.317 3.903 ( -2.906 -0.114 0.000) 2.908 4.003 ( 4.846 0.060 0.000) 4.846 4.089 ( 13.015 0.830 0.000) 13.041 4.090 ( 2.139 0.036 0.000) 2.140 4.419 ( -10.169 -1.934 0.000) 10.351 4.819 ( -0.458 -0.078 0.000) 0.464 4.924 ( -2.706 -0.041 0.000) 2.707 4.977 ( -0.350 -0.036 0.000) 0.352 5.203 ( -2.666 -0.079 0.000) 2.667 5.266 ( 2.680 -0.100 0.000) 2.682 5.412 ( -5.041 -1.040 0.000) 5.147 5.774 ( 9.566 0.081 0.000) 9.567 6.180 ( 1.808 1.287 0.000) 2.219 6.196 ( -0.063 -1.390 0.000) 1.391 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.136 8.076 0.000) 8.077 0.862 ( -8.910 5.369 0.000) 10.403 0.953 ( -3.340 -2.143 0.000) 3.968 0.975 ( -7.040 -4.771 0.000) 8.504 1.145 ( -5.138 -6.222 0.000) 8.070 1.312 ( -5.648 -0.831 0.000) 5.709 1.536 ( 1.509 -1.533 0.000) 2.150 1.592 ( -0.827 0.443 0.000) 0.938 1.616 ( -8.242 2.910 0.000) 8.740 1.737 ( -1.553 1.545 0.000) 2.190 1.753 ( -7.692 0.039 0.000) 7.693 1.769 ( -6.935 -1.499 0.000) 7.095 2.044 ( -4.362 0.184 0.000) 4.366 2.190 ( -5.769 0.061 0.000) 5.769 2.227 ( -8.113 -0.143 0.000) 8.114 2.377 ( -10.968 0.144 0.000) 10.969 2.574 ( 1.508 -0.235 0.000) 1.526 3.086 ( 0.413 0.540 0.000) 0.680 3.515 ( -2.495 0.179 0.000) 2.501 3.583 ( -8.859 0.152 0.000) 8.861 3.672 ( 0.978 -0.103 0.000) 0.983 3.685 ( -5.604 0.961 0.000) 5.686 3.876 ( -0.148 -0.127 0.000) 0.195 4.109 ( -9.689 -2.596 0.000) 10.030 4.117 ( 6.147 0.336 0.000) 6.156 4.166 ( -3.464 0.337 0.000) 3.480 4.371 ( 9.974 -3.200 0.000) 10.475 4.815 ( 0.033 -0.271 0.000) 0.274 4.901 ( 0.201 0.115 0.000) 0.232 4.970 ( -0.219 0.303 0.000) 0.374 5.132 ( -4.478 -0.266 0.000) 4.486 5.260 ( -6.577 -2.038 0.000) 6.886 5.356 ( 1.559 -0.465 0.000) 1.627 5.971 ( 10.305 0.469 0.000) 10.315 6.161 ( -1.256 -0.307 0.000) 1.293 6.254 ( 3.231 0.187 0.000) 3.236 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -15.055 4.185 0.000) 15.626 0.727 ( -3.562 13.138 0.000) 13.613 0.892 ( -2.717 -2.301 0.000) 3.560 0.999 ( 1.749 -4.489 0.000) 4.818 1.007 ( -7.297 1.046 0.000) 7.371 1.271 ( 1.148 1.768 0.000) 2.108 1.433 ( -7.002 -0.549 0.000) 7.024 1.497 ( -4.734 5.146 0.000) 6.992 1.555 ( -8.997 0.233 0.000) 9.000 1.582 ( -1.066 0.425 0.000) 1.148 1.693 ( -1.646 -5.637 0.000) 5.873 1.790 ( 4.713 -1.296 0.000) 4.888 2.039 ( -0.114 -0.381 0.000) 0.397 2.084 ( -2.221 -2.689 0.000) 3.487 2.156 ( -0.680 -0.031 0.000) 0.681 2.194 ( -5.934 -0.763 0.000) 5.982 2.597 ( 0.734 -0.508 0.000) 0.893 3.099 ( 1.141 0.620 0.000) 1.299 3.403 ( -7.937 0.184 0.000) 7.940 3.461 ( -2.305 0.097 0.000) 2.307 3.545 ( -7.080 1.100 0.000) 7.165 3.686 ( 0.326 -0.311 0.000) 0.451 3.713 ( -26.808 -8.080 0.000) 28.000 3.881 ( 0.359 -0.029 0.000) 0.360 4.217 ( 3.879 0.691 0.000) 3.940 4.219 ( 3.290 1.237 0.000) 3.515 4.557 ( 6.587 -3.029 0.000) 7.250 4.822 ( 0.357 -0.521 0.000) 0.632 4.919 ( 1.433 0.479 0.000) 1.511 4.966 ( 0.143 0.918 0.000) 0.929 5.042 ( -4.265 -0.227 0.000) 4.271 5.113 ( -7.905 -2.066 0.000) 8.170 5.400 ( 1.876 -0.084 0.000) 1.878 6.144 ( -0.676 -0.833 0.000) 1.073 6.157 ( 8.067 0.536 0.000) 8.085 6.305 ( 2.046 0.816 0.000) 2.203 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -0.000 5.775 0.000) 5.775 0.591 ( -0.000 10.237 0.000) 10.237 0.877 ( 0.000 -2.357 0.000) 2.357 0.894 ( -0.000 15.744 0.000) 15.744 1.051 ( 0.000 -5.754 0.000) 5.754 1.288 ( -0.000 1.894 0.000) 1.894 1.373 ( 0.000 -4.138 0.000) 4.138 1.392 ( -0.000 7.904 0.000) 7.904 1.445 ( -0.000 0.082 0.000) 0.082 1.574 ( -0.000 1.010 0.000) 1.010 1.723 ( 0.000 -6.965 0.000) 6.965 1.868 ( 0.000 -1.671 0.000) 1.671 1.986 ( 0.000 -2.694 0.000) 2.694 2.078 ( -0.000 0.160 0.000) 0.160 2.155 ( -0.000 0.001 0.000) 0.001 2.255 ( 0.000 -8.424 0.000) 8.424 2.608 ( 0.000 -0.699 0.000) 0.699 3.112 ( -0.000 0.502 0.000) 0.502 3.316 ( -0.000 0.264 0.000) 0.264 3.321 ( -0.000 0.293 0.000) 0.293 3.437 ( -0.000 0.028 0.000) 0.028 3.477 ( -0.000 0.071 0.000) 0.071 3.691 ( 0.000 -0.475 0.000) 0.475 3.885 ( -0.000 0.009 0.000) 0.009 4.247 ( -0.000 1.583 0.000) 1.583 4.252 ( -0.000 0.937 0.000) 0.937 4.647 ( 0.000 -4.175 0.000) 4.175 4.829 ( 0.000 -0.695 0.000) 0.695 4.939 ( -0.000 0.076 0.000) 0.076 4.966 ( -0.000 1.042 0.000) 1.042 4.991 ( -0.000 0.129 0.000) 0.129 5.020 ( -0.000 0.135 0.000) 0.135 5.420 ( 0.000 -0.027 0.000) 0.027 6.143 ( 0.000 -1.194 0.000) 1.194 6.245 ( 0.000 -0.059 0.000) 0.059 6.320 ( -0.000 1.255 0.000) 1.255 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 3.029 0.000 0.000) 3.029 0.915 ( -14.276 -0.000 0.000) 14.276 0.921 ( 1.808 0.000 0.000) 1.808 0.946 ( -7.002 -0.000 0.000) 7.002 1.102 ( -6.630 -0.000 0.000) 6.630 1.309 ( -4.757 -0.000 0.000) 4.757 1.526 ( 2.723 0.000 0.000) 2.723 1.595 ( -0.764 -0.000 0.000) 0.764 1.634 ( -8.368 -0.000 0.000) 8.368 1.746 ( -2.033 -0.000 0.000) 2.033 1.753 ( -7.783 -0.000 0.000) 7.783 1.760 ( -7.613 -0.000 0.000) 7.613 2.045 ( -4.940 -0.000 0.000) 4.940 2.190 ( -6.099 -0.000 0.000) 6.099 2.226 ( -8.064 -0.000 0.000) 8.064 2.377 ( -11.020 -0.000 0.000) 11.020 2.572 ( 1.466 0.000 0.000) 1.466 3.089 ( 0.403 0.000 0.000) 0.403 3.516 ( -2.528 -0.000 0.000) 2.528 3.583 ( -8.884 -0.000 0.000) 8.884 3.671 ( 0.952 0.000 0.000) 0.952 3.690 ( -5.407 -0.000 0.000) 5.407 3.875 ( -0.106 -0.000 0.000) 0.106 4.094 ( -13.229 -0.000 0.000) 13.229 4.119 ( 6.202 0.000 0.000) 6.202 4.169 ( -2.570 -0.000 0.000) 2.570 4.353 ( 11.562 0.000 0.000) 11.562 4.813 ( 0.001 0.000 0.000) 0.001 4.901 ( 0.282 0.000 0.000) 0.282 4.972 ( -0.097 -0.000 0.000) 0.097 5.130 ( -4.488 -0.000 0.000) 4.488 5.249 ( -6.833 -0.000 0.000) 6.833 5.354 ( 1.933 0.000 0.000) 1.933 5.973 ( 10.342 0.000 0.000) 10.342 6.159 ( -1.392 -0.000 0.000) 1.392 6.255 ( 3.397 0.000 0.000) 3.397 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -15.287 1.668 0.000) 15.377 0.849 ( -9.181 8.845 0.000) 12.748 0.874 ( -2.759 -0.975 0.000) 2.926 0.966 ( 2.064 -1.675 0.000) 2.658 0.983 ( 2.767 -4.355 0.000) 5.160 1.285 ( 1.443 0.762 0.000) 1.632 1.435 ( -9.213 0.512 0.000) 9.227 1.546 ( -1.089 3.491 0.000) 3.657 1.557 ( -9.756 0.054 0.000) 9.756 1.586 ( -0.277 0.165 0.000) 0.322 1.639 ( -4.178 -3.859 0.000) 5.687 1.782 ( 4.115 -0.331 0.000) 4.129 2.037 ( 2.352 -0.003 0.000) 2.352 2.060 ( -5.603 -1.499 0.000) 5.800 2.155 ( -0.660 -0.017 0.000) 0.660 2.188 ( -7.134 -0.278 0.000) 7.139 2.594 ( 0.686 -0.187 0.000) 0.711 3.104 ( 1.053 0.221 0.000) 1.076 3.404 ( -7.924 0.068 0.000) 7.924 3.462 ( -2.355 0.035 0.000) 2.355 3.557 ( -7.079 0.904 0.000) 7.137 3.654 ( -25.368 -3.098 0.000) 25.557 3.683 ( 0.272 -0.115 0.000) 0.295 3.881 ( 0.396 -0.005 0.000) 0.396 4.222 ( 3.926 0.248 0.000) 3.934 4.229 ( 3.485 0.571 0.000) 3.531 4.534 ( 6.282 -1.258 0.000) 6.407 4.818 ( 0.318 -0.193 0.000) 0.372 4.922 ( 1.417 0.163 0.000) 1.426 4.973 ( 0.267 0.360 0.000) 0.449 5.040 ( -4.160 -0.107 0.000) 4.162 5.099 ( -7.004 -0.601 0.000) 7.029 5.400 ( 1.927 -0.029 0.000) 1.927 6.138 ( -0.737 -0.283 0.000) 0.790 6.160 ( 7.829 0.150 0.000) 7.831 6.311 ( 2.159 0.280 0.000) 2.177 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.000 3.257 0.000) 3.257 0.678 ( -0.000 5.953 0.000) 5.953 0.853 ( 0.000 -1.843 0.000) 1.843 1.004 ( 0.000 -3.008 0.000) 3.008 1.028 ( -0.000 9.225 0.000) 9.225 1.305 ( -0.000 1.182 0.000) 1.182 1.334 ( 0.000 -2.905 0.000) 2.905 1.446 ( -0.000 0.047 0.000) 0.047 1.478 ( -0.000 8.165 0.000) 8.165 1.582 ( -0.000 0.471 0.000) 0.471 1.645 ( 0.000 -7.611 0.000) 7.611 1.854 ( 0.000 -1.008 0.000) 1.008 1.964 ( 0.000 -1.347 0.000) 1.347 2.079 ( -0.000 0.086 0.000) 0.086 2.155 ( 0.000 -0.017 0.000) 0.017 2.176 ( 0.000 -5.892 0.000) 5.892 2.602 ( 0.000 -0.407 0.000) 0.407 3.116 ( -0.000 0.282 0.000) 0.282 3.318 ( -0.000 0.154 0.000) 0.154 3.323 ( -0.000 0.171 0.000) 0.171 3.437 ( -0.000 0.014 0.000) 0.014 3.478 ( -0.000 0.040 0.000) 0.040 3.687 ( 0.000 -0.276 0.000) 0.276 3.885 ( -0.000 0.021 0.000) 0.021 4.260 ( -0.000 0.525 0.000) 0.525 4.262 ( -0.000 1.246 0.000) 1.246 4.609 ( 0.000 -2.779 0.000) 2.779 4.823 ( 0.000 -0.411 0.000) 0.411 4.939 ( -0.000 0.059 0.000) 0.059 4.975 ( -0.000 0.612 0.000) 0.612 4.992 ( -0.000 0.075 0.000) 0.075 5.021 ( -0.000 0.078 0.000) 0.078 5.420 ( 0.000 -0.012 0.000) 0.012 6.134 ( 0.000 -0.613 0.000) 0.613 6.244 ( 0.000 -0.033 0.000) 0.033 6.331 ( -0.000 0.658 0.000) 0.658 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.000 0.000 0.000) 0.000 0.710 ( -0.000 0.000 0.000) 0.000 0.843 ( -0.000 0.000 0.000) 0.000 0.989 ( 0.000 -0.000 0.000) 0.000 1.079 ( -0.000 0.000 0.000) 0.000 1.313 ( -0.000 0.000 0.000) 0.000 1.317 ( 0.000 -0.000 0.000) 0.000 1.446 ( -0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.568 ( 0.000 -0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.848 ( -0.000 0.000 0.000) 0.000 1.957 ( -0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 2.143 ( -0.000 0.000 0.000) 0.000 2.155 ( -0.000 0.000 0.000) 0.000 2.600 ( -0.000 0.000 0.000) 0.000 3.118 ( -0.000 0.000 0.000) 0.000 3.319 ( -0.000 0.000 0.000) 0.000 3.324 ( -0.000 0.000 0.000) 0.000 3.437 ( -0.000 0.000 0.000) 0.000 3.478 ( -0.000 0.000 0.000) 0.000 3.685 ( -0.000 0.000 0.000) 0.000 3.885 ( -0.000 0.000 0.000) 0.000 4.263 ( -0.000 0.000 0.000) 0.000 4.269 ( -0.000 0.000 0.000) 0.000 4.594 ( -0.000 0.000 0.000) 0.000 4.821 ( -0.000 0.000 0.000) 0.000 4.940 ( -0.000 0.000 0.000) 0.000 4.979 ( -0.000 0.000 0.000) 0.000 4.993 ( -0.000 0.000 0.000) 0.000 5.022 ( -0.000 0.000 0.000) 0.000 5.420 ( -0.000 0.000 0.000) 0.000 6.130 ( -0.000 0.000 0.000) 0.000 6.244 ( -0.000 0.000 0.000) 0.000 6.334 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 0.000 11.374) 11.374 0.350 ( 0.000 0.000 18.734) 18.734 0.591 ( 0.000 0.000 27.214) 27.214 0.877 ( 0.000 0.000 -4.645) 4.645 1.145 ( 0.000 0.000 -8.242) 8.242 1.233 ( 0.000 0.000 5.755) 5.755 1.271 ( 0.000 0.000 -3.170) 3.170 1.458 ( 0.000 0.000 1.169) 1.169 1.484 ( 0.000 0.000 -0.151) 0.151 1.620 ( 0.000 0.000 3.698) 3.698 1.780 ( 0.000 0.000 -1.816) 1.816 1.939 ( 0.000 0.000 1.689) 1.689 2.058 ( 0.000 0.000 -1.379) 1.379 2.094 ( 0.000 0.000 0.558) 0.558 2.100 ( 0.000 0.000 -6.255) 6.255 2.155 ( 0.000 0.000 -1.018) 1.018 2.723 ( 0.000 0.000 0.160) 0.160 2.991 ( 0.000 0.000 -9.185) 9.185 3.309 ( 0.000 0.000 0.265) 0.265 3.313 ( 0.000 0.000 0.187) 0.187 3.438 ( 0.000 0.000 0.275) 0.275 3.470 ( 0.000 0.000 -0.517) 0.517 3.906 ( 0.000 0.000 1.865) 1.865 4.103 ( 0.000 0.000 -5.530) 5.530 4.326 ( 0.000 0.000 6.152) 6.152 4.596 ( 0.000 0.000 -3.275) 3.275 4.874 ( 0.000 0.000 2.276) 2.276 4.912 ( 0.000 0.000 2.559) 2.559 4.930 ( 0.000 0.000 1.032) 1.032 4.988 ( 0.000 0.000 0.213) 0.213 5.012 ( 0.000 0.000 -0.372) 0.372 5.096 ( 0.000 0.000 -2.685) 2.685 5.452 ( 0.000 0.000 3.385) 3.385 5.869 ( 0.000 0.000 -8.457) 8.457 6.273 ( 0.000 0.000 4.753) 4.753 6.447 ( 0.000 0.000 -1.264) 1.264 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 13.593 -1.186 6.709) 15.205 0.490 ( 11.715 -3.100 11.466) 16.683 0.803 ( 13.661 -2.311 8.740) 16.382 0.974 ( 11.942 -0.586 5.865) 13.317 1.152 ( -0.894 0.220 -7.514) 7.570 1.249 ( 1.971 1.422 4.172) 4.828 1.292 ( 3.793 -1.811 -0.653) 4.253 1.538 ( 4.595 0.765 0.336) 4.671 1.556 ( 7.988 0.369 -1.311) 8.103 1.583 ( -0.096 0.120 4.765) 4.768 1.771 ( -0.503 -0.124 -1.315) 1.413 1.957 ( 1.023 1.367 1.549) 2.306 2.020 ( -2.763 0.185 -0.438) 2.803 2.105 ( 1.082 0.118 -5.131) 5.245 2.150 ( 0.104 -0.105 -0.836) 0.849 2.166 ( 6.740 -0.066 -1.276) 6.860 2.665 ( -2.540 0.023 3.136) 4.035 2.977 ( -1.240 -0.447 -8.796) 8.894 3.395 ( 7.793 -0.094 0.082) 7.794 3.460 ( 2.210 -0.057 0.283) 2.229 3.513 ( 5.319 0.546 -2.940) 6.102 3.522 ( 8.252 -0.629 -8.021) 11.525 3.905 ( -0.073 0.056 1.925) 1.927 4.077 ( -3.108 -0.047 -4.453) 5.431 4.299 ( -2.335 0.433 4.955) 5.495 4.500 ( -7.728 3.167 -1.056) 8.418 4.695 ( -7.664 1.663 8.978) 11.921 4.849 ( -1.455 0.106 0.333) 1.496 4.902 ( -0.387 -0.488 1.610) 1.726 4.937 ( 0.651 -0.362 0.789) 1.085 5.069 ( 5.672 0.108 2.404) 6.162 5.417 ( 5.023 4.816 -5.820) 9.072 5.441 ( 4.359 2.595 -2.980) 5.884 5.850 ( -3.007 -2.911 -8.816) 9.759 6.269 ( -0.412 -0.391 4.006) 4.046 6.345 ( -5.854 0.710 4.762) 7.579 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 15.291 1.744 4.368) 15.998 0.738 ( 10.056 -2.190 4.499) 11.232 1.021 ( 9.784 -0.604 -2.840) 10.206 1.107 ( -2.183 1.022 -3.962) 4.637 1.306 ( 6.410 1.130 9.641) 11.632 1.333 ( 16.641 -2.012 3.920) 17.215 1.428 ( 7.257 -4.132 -1.900) 8.565 1.602 ( 3.369 0.084 3.047) 4.544 1.657 ( 5.146 3.422 1.240) 6.303 1.677 ( 4.321 1.214 -2.640) 5.207 1.795 ( 3.083 0.192 0.178) 3.094 1.914 ( -2.984 3.702 0.464) 4.778 1.978 ( -1.978 -2.381 -0.613) 3.156 2.166 ( 2.297 -1.270 1.999) 3.299 2.214 ( 10.060 0.126 -2.912) 10.474 2.338 ( 9.639 -0.203 -2.488) 9.957 2.625 ( -1.644 0.050 3.189) 3.588 2.964 ( -0.139 -0.768 -8.239) 8.276 3.510 ( 2.388 -0.241 0.933) 2.575 3.568 ( 8.436 -0.229 -0.418) 8.449 3.615 ( 5.465 -0.221 -2.497) 6.012 3.631 ( 2.806 -0.404 -3.983) 4.889 3.901 ( -0.380 0.216 1.136) 1.218 3.985 ( -5.498 -0.234 -4.273) 6.967 4.239 ( -3.312 0.287 4.408) 5.521 4.300 ( -11.085 0.735 0.220) 11.111 4.627 ( 0.150 2.520 5.437) 5.994 4.832 ( -0.157 0.243 -0.376) 0.474 4.905 ( 0.570 -0.194 1.277) 1.412 4.958 ( 1.161 -0.235 0.106) 1.189 5.172 ( 4.536 0.251 2.983) 5.434 5.371 ( -3.322 0.316 2.978) 4.472 5.529 ( 3.789 6.229 -7.105) 10.180 5.780 ( -5.441 -2.763 -7.789) 9.894 6.250 ( -3.792 0.400 4.446) 5.857 6.263 ( -0.316 0.098 2.396) 2.419 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 3.061 -0.608 1.515) 3.469 0.956 ( 14.247 4.104 3.353) 15.201 1.047 ( -1.919 1.219 -2.407) 3.311 1.245 ( 11.033 0.577 -2.307) 11.287 1.441 ( 9.220 2.002 4.424) 10.421 1.569 ( 4.687 -1.400 2.472) 5.481 1.578 ( 4.855 -2.684 -2.035) 5.909 1.650 ( -0.555 4.687 -1.031) 4.831 1.661 ( 1.942 3.235 -0.325) 3.787 1.773 ( 2.764 0.662 3.052) 4.171 1.830 ( -0.680 0.025 1.284) 1.454 1.874 ( 1.407 -0.579 -0.885) 1.760 2.058 ( 10.081 -5.759 4.412) 12.420 2.220 ( 2.317 -2.216 1.369) 3.486 2.477 ( 1.675 -0.068 -3.969) 4.308 2.493 ( 16.452 0.317 -0.822) 16.476 2.636 ( 4.811 -0.189 4.106) 6.328 2.980 ( 1.174 -0.753 -7.628) 7.755 3.525 ( -2.014 -0.500 2.043) 2.912 3.662 ( 1.165 -0.079 0.354) 1.221 3.691 ( 3.812 -0.143 -1.195) 3.998 3.723 ( 4.314 -0.544 -2.174) 4.862 3.872 ( -3.484 0.220 -3.330) 4.825 3.899 ( -2.676 -0.225 -5.562) 6.176 4.092 ( -7.812 -0.235 4.536) 9.037 4.183 ( -1.995 0.053 4.960) 5.347 4.637 ( 1.646 2.498 3.922) 4.932 4.835 ( 0.318 0.242 0.221) 0.456 4.933 ( 2.529 0.125 0.287) 2.548 4.978 ( 0.637 0.055 -0.602) 0.879 5.238 ( 2.191 0.253 2.808) 3.571 5.303 ( -3.227 0.106 3.154) 4.513 5.544 ( 0.914 4.410 -5.080) 6.789 5.674 ( -6.202 -1.781 -6.226) 8.967 6.183 ( -2.874 0.147 3.533) 4.557 6.258 ( 0.048 0.729 0.863) 1.131 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.163 0.214 0.885) 0.925 0.999 ( -2.299 0.048 -1.520) 2.756 1.188 ( 10.938 5.747 3.486) 12.838 1.412 ( 5.205 5.552 -1.735) 7.806 1.512 ( -2.046 5.530 -0.899) 5.964 1.577 ( -0.922 3.507 2.513) 4.412 1.636 ( 6.979 2.885 1.963) 7.803 1.705 ( 4.710 -1.274 -0.096) 4.880 1.720 ( 4.640 -1.133 -0.333) 4.788 1.801 ( 0.882 -2.967 1.033) 3.263 1.832 ( 0.134 -3.193 1.625) 3.585 1.902 ( -0.705 -4.897 0.126) 4.949 2.279 ( 2.539 -1.857 -0.787) 3.243 2.315 ( 9.817 -3.426 4.070) 11.166 2.431 ( -3.781 0.018 -0.965) 3.902 2.772 ( 6.816 -0.522 2.892) 7.423 2.806 ( 14.299 0.231 -0.788) 14.323 3.006 ( 0.974 -0.366 -6.926) 7.004 3.442 ( -5.493 -0.415 2.245) 5.948 3.685 ( -0.004 0.014 0.136) 0.136 3.688 ( -6.223 -0.543 -4.527) 7.715 3.769 ( 1.664 -0.091 0.584) 1.766 3.798 ( 0.450 0.423 -1.968) 2.063 3.888 ( 1.083 0.043 -3.707) 3.862 4.032 ( -0.228 -0.008 5.539) 5.544 4.178 ( 1.814 0.024 3.924) 4.323 4.644 ( -0.493 1.509 3.520) 3.862 4.834 ( -0.339 0.161 0.197) 0.424 4.986 ( 1.020 0.198 -0.416) 1.119 5.010 ( 5.013 0.161 -0.732) 5.069 5.246 ( -2.419 0.092 2.969) 3.831 5.259 ( 0.001 0.071 2.435) 2.436 5.515 ( -2.990 1.512 -3.899) 5.141 5.571 ( -3.762 0.521 -5.363) 6.571 6.134 ( -2.009 0.001 3.175) 3.757 6.256 ( 0.089 0.884 -0.398) 0.974 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.216 0.188 0.720) 0.775 0.954 ( -2.221 -0.450 -0.779) 2.397 1.273 ( -0.644 5.721 4.033) 7.029 1.401 ( 3.163 4.774 1.075) 5.827 1.489 ( -1.170 4.548 -1.280) 4.867 1.568 ( 1.781 1.174 0.977) 2.346 1.715 ( 1.484 -0.551 0.140) 1.589 1.750 ( 2.633 1.644 1.132) 3.304 1.816 ( -0.140 -1.019 3.220) 3.380 1.868 ( 0.986 -3.852 -0.287) 3.987 1.883 ( 2.941 -3.771 -0.474) 4.805 1.929 ( 5.790 -2.155 1.090) 6.274 2.292 ( -7.141 -0.455 -3.773) 8.089 2.329 ( 1.448 -0.930 -2.224) 2.812 2.498 ( 4.514 -1.189 5.125) 6.932 2.879 ( 3.545 -0.448 3.589) 5.064 3.010 ( 2.455 0.147 -6.080) 6.559 3.032 ( 5.186 -0.099 -1.516) 5.404 3.351 ( -3.363 -0.156 1.650) 3.749 3.546 ( -5.540 -0.572 -4.176) 6.962 3.697 ( 0.251 0.121 0.735) 0.786 3.805 ( 0.622 0.502 -2.309) 2.443 3.832 ( 3.806 0.289 1.907) 4.266 3.916 ( 1.277 0.102 -0.589) 1.410 4.023 ( -1.251 -0.052 4.942) 5.098 4.256 ( 5.698 0.026 0.686) 5.740 4.587 ( -4.522 0.437 4.000) 6.053 4.822 ( -0.707 0.060 -0.532) 0.887 5.026 ( 3.112 0.130 0.634) 3.179 5.128 ( 6.698 0.047 -1.386) 6.840 5.194 ( -2.812 0.053 2.048) 3.479 5.251 ( -0.524 0.012 2.375) 2.433 5.409 ( -6.505 -0.036 -2.925) 7.132 5.528 ( -0.887 1.312 -5.016) 5.260 6.104 ( -1.040 -0.036 3.052) 3.224 6.252 ( -0.009 0.574 -1.168) 1.301 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 -0.000 0.716) 0.716 0.927 ( 0.000 -0.000 -0.434) 0.434 1.231 ( 0.000 -0.000 4.033) 4.033 1.443 ( -0.000 -0.000 -1.931) 1.931 1.452 ( 0.000 -0.000 2.332) 2.332 1.581 ( 0.000 -0.000 2.080) 2.080 1.723 ( 0.000 -0.000 -0.077) 0.077 1.787 ( 0.000 0.000 -0.372) 0.372 1.812 ( 0.000 -0.000 4.212) 4.212 1.879 ( 0.000 -0.000 -0.107) 0.107 1.908 ( 0.000 -0.000 -0.459) 0.459 2.072 ( 0.000 -0.000 3.416) 3.416 2.167 ( 0.000 -0.000 -6.621) 6.621 2.346 ( 0.000 -0.000 -2.492) 2.492 2.543 ( 0.000 -0.000 4.178) 4.178 2.913 ( 0.000 -0.000 3.329) 3.329 3.018 ( 0.000 -0.000 -6.097) 6.097 3.099 ( 0.000 -0.000 -0.898) 0.898 3.318 ( 0.000 -0.000 1.419) 1.419 3.493 ( 0.000 -0.000 -3.711) 3.711 3.698 ( 0.000 -0.000 0.679) 0.679 3.809 ( 0.000 -0.000 -2.541) 2.541 3.888 ( 0.000 -0.000 1.309) 1.309 3.929 ( 0.000 -0.000 0.735) 0.735 3.997 ( 0.000 -0.000 5.889) 5.889 4.343 ( -0.000 -0.000 -3.417) 3.417 4.511 ( 0.000 -0.000 6.792) 6.792 4.813 ( 0.000 -0.000 -0.929) 0.929 5.076 ( 0.000 -0.000 1.610) 1.610 5.147 ( 0.000 -0.000 1.242) 1.242 5.235 ( 0.000 -0.000 1.017) 1.017 5.275 ( 0.000 -0.000 -0.329) 0.329 5.277 ( -0.000 -0.000 -2.577) 2.577 5.515 ( 0.000 -0.000 -4.945) 4.945 6.094 ( 0.000 -0.000 3.019) 3.019 6.250 ( 0.000 -0.000 -1.420) 1.420 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 15.948 0.000 4.042) 16.452 0.724 ( 10.745 0.000 4.588) 11.684 1.016 ( 10.612 0.000 -2.486) 10.899 1.113 ( -2.705 -0.000 -4.617) 5.351 1.306 ( 13.093 0.000 16.822) 21.317 1.332 ( 10.162 0.000 -3.818) 10.855 1.402 ( 7.082 0.000 -1.443) 7.228 1.602 ( 3.490 0.000 3.583) 5.002 1.680 ( 2.793 0.000 -4.222) 5.062 1.680 ( 7.937 0.000 3.022) 8.492 1.796 ( 3.046 0.000 0.285) 3.059 1.950 ( -2.839 -0.000 -0.344) 2.860 1.950 ( -3.623 -0.000 -0.183) 3.628 2.159 ( 1.875 0.000 2.103) 2.818 2.214 ( 10.222 0.000 -2.888) 10.622 2.337 ( 9.629 0.000 -2.490) 9.946 2.626 ( -1.643 -0.000 3.098) 3.507 2.959 ( -0.097 -0.000 -8.318) 8.319 3.509 ( 2.347 0.000 0.908) 2.517 3.567 ( 8.452 0.000 -0.470) 8.465 3.614 ( 5.457 0.000 -2.396) 5.960 3.628 ( 2.779 0.000 -4.232) 5.063 3.902 ( -0.349 -0.000 1.143) 1.195 3.984 ( -5.503 -0.000 -4.235) 6.944 4.241 ( -3.386 -0.000 4.716) 5.805 4.304 ( -11.775 -0.000 -0.347) 11.780 4.640 ( 0.015 0.000 5.210) 5.210 4.834 ( -0.167 -0.000 -0.373) 0.409 4.904 ( 0.675 0.000 1.259) 1.429 4.957 ( 1.278 0.000 0.055) 1.279 5.173 ( 4.525 0.000 3.067) 5.467 5.372 ( -3.430 -0.000 3.050) 4.590 5.566 ( 2.712 0.000 -9.212) 9.602 5.762 ( -5.064 -0.000 -6.572) 8.297 6.252 ( -3.934 -0.000 4.524) 5.995 6.263 ( -0.103 -0.000 2.550) 2.552 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 3.643 -0.240 1.552) 3.967 0.990 ( 14.756 1.943 3.169) 15.217 1.056 ( -2.591 0.426 -2.664) 3.741 1.247 ( 12.175 -0.022 -1.717) 12.296 1.462 ( 9.329 1.532 4.134) 10.318 1.541 ( 6.002 -2.100 -1.153) 6.463 1.560 ( 6.239 -1.041 0.990) 6.402 1.681 ( 3.316 0.981 1.033) 3.609 1.694 ( 0.241 2.396 -2.525) 3.489 1.785 ( -1.305 0.972 2.480) 2.966 1.832 ( -1.072 0.261 1.268) 1.681 1.873 ( -2.273 0.311 -0.582) 2.367 2.006 ( 12.110 -3.277 5.396) 13.657 2.202 ( 2.462 -0.925 1.439) 2.998 2.477 ( 1.761 -0.033 -3.955) 4.329 2.495 ( 16.485 0.120 -0.866) 16.508 2.634 ( 4.625 -0.069 4.136) 6.205 2.974 ( 1.336 -0.276 -7.661) 7.781 3.521 ( -2.022 -0.185 2.009) 2.856 3.661 ( 1.240 -0.027 0.279) 1.272 3.690 ( 3.906 -0.054 -1.179) 4.080 3.719 ( 4.430 -0.197 -2.289) 4.991 3.874 ( -3.695 0.094 -3.365) 4.999 3.897 ( -2.550 -0.095 -5.592) 6.147 4.091 ( -7.804 -0.064 4.675) 9.098 4.183 ( -2.004 0.014 5.071) 5.453 4.655 ( 1.156 0.870 3.559) 3.842 4.837 ( 0.273 0.091 0.273) 0.397 4.934 ( 2.629 0.048 0.243) 2.640 4.978 ( 0.692 0.021 -0.662) 0.958 5.239 ( 2.134 0.086 2.897) 3.599 5.303 ( -3.289 0.031 3.160) 4.561 5.583 ( 0.095 2.481 -6.550) 7.004 5.655 ( -5.912 -1.485 -5.441) 8.171 6.184 ( -2.949 0.078 3.863) 4.861 6.264 ( 0.124 0.257 0.888) 0.933 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.264 0.120 0.732) 0.787 0.999 ( -2.700 0.007 -1.600) 3.138 1.241 ( 11.206 3.946 3.142) 12.289 1.455 ( 8.102 2.561 -1.308) 8.597 1.571 ( -2.953 5.065 -0.831) 5.921 1.606 ( 1.027 1.944 3.529) 4.158 1.671 ( 7.161 2.619 -0.563) 7.645 1.693 ( 1.464 0.008 0.774) 1.656 1.712 ( 3.803 -0.001 -0.557) 3.843 1.765 ( 1.171 -3.284 0.490) 3.521 1.800 ( -0.758 -3.732 0.341) 3.823 1.855 ( -1.899 -3.347 2.599) 4.644 2.263 ( 3.062 -1.091 -0.881) 3.368 2.285 ( 11.017 -2.142 4.465) 12.079 2.432 ( -3.909 0.015 -0.936) 4.020 2.767 ( 6.737 -0.296 3.012) 7.385 2.808 ( 14.268 0.134 -0.861) 14.295 3.003 ( 1.193 -0.206 -6.920) 7.026 3.438 ( -5.356 -0.241 2.280) 5.826 3.683 ( -7.224 -0.340 -5.048) 8.819 3.686 ( 0.822 0.014 0.745) 1.109 3.768 ( 2.017 -0.040 0.797) 2.170 3.801 ( 0.598 0.241 -2.050) 2.148 3.889 ( 1.157 0.026 -3.667) 3.845 4.032 ( -0.199 0.008 5.503) 5.507 4.178 ( 1.796 0.007 3.994) 4.379 4.657 ( -1.102 0.853 3.320) 3.601 4.836 ( -0.392 0.094 0.269) 0.485 4.988 ( 0.912 0.128 -0.484) 1.040 5.011 ( 5.079 0.083 -0.738) 5.133 5.247 ( -2.499 0.067 2.871) 3.807 5.259 ( -0.006 0.007 2.618) 2.618 5.527 ( -5.157 0.824 -3.956) 6.552 5.576 ( -1.984 0.355 -5.851) 6.189 6.135 ( -2.042 0.039 3.548) 4.094 6.263 ( -0.016 0.491 -0.386) 0.625 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.210 0.194 0.427) 0.514 0.950 ( -2.289 -0.353 -0.738) 2.431 1.332 ( -1.436 5.229 3.744) 6.589 1.452 ( -0.091 4.797 0.950) 4.891 1.536 ( -2.835 4.212 -1.255) 5.230 1.577 ( 1.181 0.642 1.982) 2.395 1.697 ( 0.430 -2.533 -0.220) 2.579 1.764 ( 2.070 -0.586 -0.047) 2.152 1.803 ( 1.030 -0.752 2.729) 3.012 1.833 ( 0.518 -2.908 1.189) 3.184 1.843 ( 3.800 -2.556 -0.202) 4.584 1.917 ( 9.782 -0.599 1.009) 9.852 2.287 ( -6.999 -0.400 -4.035) 8.088 2.320 ( 1.943 -0.741 -2.383) 3.163 2.486 ( 5.001 -0.997 5.485) 7.489 2.876 ( 3.895 -0.183 3.788) 5.437 3.011 ( 1.918 0.009 -6.438) 6.718 3.031 ( 5.596 -0.069 -1.301) 5.746 3.350 ( -3.257 -0.115 1.713) 3.682 3.541 ( -5.358 -0.444 -3.902) 6.643 3.698 ( 0.224 0.084 0.760) 0.796 3.810 ( 0.606 0.362 -2.251) 2.359 3.835 ( 3.723 0.230 1.830) 4.154 3.917 ( 1.248 0.071 -0.476) 1.337 4.023 ( -1.287 -0.024 4.904) 5.070 4.256 ( 5.713 0.014 0.702) 5.756 4.591 ( -4.913 0.314 3.962) 6.319 4.822 ( -0.749 0.045 -0.478) 0.890 5.027 ( 3.065 0.095 0.582) 3.121 5.129 ( 6.625 0.054 -1.417) 6.775 5.194 ( -2.868 0.025 2.053) 3.528 5.251 ( -0.507 -0.016 2.481) 2.533 5.409 ( -6.496 0.021 -2.928) 7.126 5.540 ( -1.404 0.925 -5.352) 5.610 6.104 ( -1.039 -0.007 3.292) 3.453 6.258 ( -0.255 0.410 -1.158) 1.254 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.207 0.243 0.655) 0.728 0.926 ( 0.462 -0.284 -0.393) 0.670 1.242 ( -2.912 2.063 4.091) 5.429 1.437 ( -1.908 -2.005 1.620) 3.207 1.452 ( -3.705 0.943 -1.200) 4.007 1.579 ( -0.808 -0.445 1.757) 1.985 1.721 ( 1.010 -0.193 -0.065) 1.030 1.762 ( -2.531 -3.578 -0.003) 4.383 1.811 ( 0.430 -0.334 4.119) 4.155 1.897 ( 3.770 2.600 -0.195) 4.584 1.918 ( 3.122 1.606 -0.336) 3.527 2.071 ( -0.500 -0.140 3.340) 3.380 2.166 ( 0.703 -0.019 -6.619) 6.657 2.346 ( 0.437 -0.055 -2.527) 2.565 2.541 ( 0.470 -0.358 4.230) 4.271 2.916 ( 0.339 0.498 3.480) 3.532 3.015 ( -0.113 -0.414 -6.260) 6.274 3.099 ( 0.005 0.020 -0.895) 0.895 3.318 ( 0.062 -0.003 1.421) 1.422 3.493 ( 0.338 -0.039 -3.706) 3.721 3.698 ( -0.087 -0.008 0.676) 0.682 3.809 ( -0.344 0.036 -2.554) 2.577 3.888 ( -0.281 0.003 1.312) 1.342 3.929 ( -0.068 -0.005 0.729) 0.732 3.997 ( 0.140 0.022 5.895) 5.896 4.343 ( -0.063 -0.011 -3.416) 3.417 4.511 ( -0.097 -0.007 6.793) 6.794 4.813 ( -0.021 0.002 -0.928) 0.929 5.076 ( -0.077 0.004 1.611) 1.612 5.147 ( -0.041 0.013 1.241) 1.242 5.234 ( 0.477 -0.062 1.000) 1.110 5.274 ( -3.847 -0.047 -0.664) 3.904 5.277 ( 3.382 0.087 -2.225) 4.049 5.515 ( -0.722 0.013 -4.947) 4.999 6.094 ( 0.026 0.001 3.020) 3.020 6.250 ( -0.316 0.000 -1.420) 1.455 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.292 -0.111 1.061) 1.106 0.959 ( 2.254 0.428 -0.788) 2.426 1.217 ( -1.557 -4.542 4.466) 6.557 1.353 ( -4.974 -4.169 1.232) 6.606 1.444 ( -0.093 -3.856 -1.405) 4.105 1.553 ( -2.450 -1.632 -0.523) 2.990 1.705 ( -3.450 -1.885 2.438) 4.626 1.744 ( 0.142 0.156 0.020) 0.212 1.823 ( 0.369 0.474 3.176) 3.232 1.900 ( -7.301 1.207 -0.667) 7.430 1.918 ( -1.087 4.171 0.435) 4.332 1.964 ( 0.570 3.785 0.177) 3.832 2.296 ( 7.256 0.378 -3.545) 8.084 2.339 ( -0.903 0.869 -2.077) 2.426 2.510 ( -3.745 0.986 4.796) 6.164 2.885 ( -3.333 0.701 3.423) 4.829 3.008 ( -2.669 -0.289 -5.898) 6.480 3.033 ( -4.953 0.070 -1.608) 5.208 3.353 ( 3.487 0.155 1.579) 3.831 3.552 ( 5.756 0.527 -4.483) 7.315 3.696 ( -0.279 -0.128 0.702) 0.767 3.800 ( -0.707 -0.499 -2.330) 2.486 3.829 ( -3.862 -0.265 1.926) 4.324 3.915 ( -1.306 -0.108 -0.717) 1.493 4.024 ( 1.212 0.075 4.993) 5.139 4.255 ( -5.684 -0.035 0.666) 5.723 4.582 ( 4.070 -0.446 4.049) 5.758 4.821 ( 0.658 -0.058 -0.593) 0.888 5.024 ( -3.166 -0.130 0.695) 3.244 5.128 ( -6.823 -0.016 -1.370) 6.959 5.193 ( 2.792 -0.076 2.052) 3.466 5.251 ( 0.536 -0.051 2.257) 2.321 5.410 ( 6.597 0.134 -2.927) 7.218 5.513 ( 0.193 -1.389 -4.623) 4.831 6.105 ( 1.071 0.069 2.775) 2.975 6.246 ( -0.292 -0.592 -1.174) 1.347 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.113 -0.299 1.079) 1.126 0.998 ( 1.624 -0.115 -1.396) 2.144 1.127 ( -10.003 -5.568 4.045) 12.141 1.344 ( -2.484 -6.854 -0.964) 7.354 1.459 ( 0.148 -4.515 -1.784) 4.857 1.535 ( 0.573 -4.140 -0.780) 4.251 1.615 ( -7.935 -1.358 5.877) 9.967 1.716 ( -5.319 0.847 -0.255) 5.392 1.731 ( -3.411 0.944 -0.445) 3.567 1.822 ( -0.236 1.326 1.847) 2.286 1.875 ( -1.667 4.578 0.939) 4.962 1.949 ( -0.959 3.825 -0.664) 3.999 2.300 ( -1.980 2.010 -0.728) 2.914 2.353 ( -8.166 3.649 3.440) 9.583 2.431 ( 3.430 0.020 -0.859) 3.536 2.778 ( -6.976 0.618 2.723) 7.514 2.804 ( -14.328 -0.268 -0.678) 14.347 3.011 ( -0.655 0.437 -6.926) 6.970 3.447 ( 5.676 0.477 2.194) 6.104 3.685 ( -0.827 -0.076 0.778) 1.138 3.695 ( 6.727 0.618 -5.223) 8.539 3.770 ( -1.094 0.148 0.215) 1.125 3.793 ( -0.229 -0.492 -1.862) 1.940 3.888 ( -0.982 -0.046 -3.762) 3.888 4.033 ( 0.291 0.049 5.588) 5.596 4.177 ( -1.847 -0.051 3.820) 4.243 4.626 ( -0.395 -1.795 3.825) 4.243 4.832 ( 0.268 -0.182 0.103) 0.340 4.984 ( -1.088 -0.187 -0.336) 1.154 5.008 ( -5.002 -0.218 -0.716) 5.058 5.245 ( 2.373 -0.079 3.028) 3.848 5.257 ( -0.082 -0.162 2.257) 2.264 5.497 ( 0.731 -1.827 -3.643) 4.141 5.565 ( 5.513 -0.499 -4.894) 7.389 6.135 ( 2.009 0.116 2.664) 3.338 6.245 ( -0.258 -1.092 -0.398) 1.190 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -2.846 -0.305 1.172) 3.093 0.917 ( -12.094 -2.484 3.912) 12.951 1.031 ( 0.647 -1.787 -2.096) 2.829 1.234 ( -9.068 -1.517 -2.864) 9.630 1.422 ( -9.352 -1.609 5.076) 10.762 1.538 ( 0.925 -6.241 2.504) 6.788 1.593 ( 1.555 -3.928 -2.870) 5.107 1.622 ( -5.121 1.578 0.343) 5.369 1.642 ( -4.031 1.094 0.377) 4.194 1.779 ( -5.817 1.615 2.400) 6.496 1.831 ( -0.186 0.350 1.159) 1.225 1.883 ( -3.686 0.931 -1.187) 3.983 2.118 ( -9.860 5.537 3.806) 11.932 2.245 ( -2.334 2.477 1.257) 3.628 2.478 ( -1.648 0.037 -3.994) 4.321 2.489 ( -16.296 -0.406 -0.738) 16.318 2.638 ( -5.108 0.264 4.056) 6.528 2.989 ( -0.912 1.023 -7.574) 7.697 3.531 ( 1.992 0.668 2.094) 2.966 3.663 ( -1.019 0.121 0.490) 1.137 3.693 ( -3.654 0.181 -1.228) 3.859 3.730 ( -4.070 0.757 -1.971) 4.585 3.870 ( 3.162 -0.242 -3.249) 4.540 3.901 ( 2.827 0.252 -5.535) 6.221 4.096 ( 7.882 0.503 4.236) 8.962 4.182 ( 1.966 -0.126 4.729) 5.123 4.604 ( -2.639 -3.724 4.679) 6.536 4.832 ( -0.387 -0.313 0.143) 0.518 4.932 ( -2.369 -0.158 0.357) 2.401 4.977 ( -0.521 -0.065 -0.508) 0.731 5.234 ( -2.302 -0.392 2.637) 3.522 5.301 ( 3.086 -0.199 3.135) 4.403 5.496 ( -2.236 -4.594 -3.668) 6.290 5.690 ( 6.807 1.239 -6.520) 9.507 6.182 ( 2.758 -0.030 2.976) 4.058 6.249 ( 0.089 -1.082 0.841) 1.373 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -13.037 0.215 4.681) 13.854 0.766 ( -8.507 3.025 4.256) 9.982 1.019 ( -6.796 -1.349 -3.340) 7.692 1.097 ( -0.256 -0.605 -2.056) 2.159 1.289 ( -4.989 -1.584 4.839) 7.128 1.371 ( -17.389 4.308 9.134) 20.108 1.477 ( -7.090 4.817 -1.883) 8.776 1.592 ( -3.340 -2.693 0.401) 4.309 1.620 ( -3.028 -2.343 2.570) 4.611 1.657 ( -3.575 -2.342 -3.486) 5.515 1.791 ( -3.204 -0.488 -0.135) 3.244 1.875 ( 1.625 -3.547 1.388) 4.141 2.001 ( -0.321 1.941 -0.704) 2.090 2.181 ( -3.819 1.211 1.653) 4.334 2.212 ( -9.257 -0.015 -2.789) 9.668 2.341 ( -9.661 0.313 -2.493) 9.983 2.625 ( 1.638 -0.085 3.438) 3.809 2.975 ( 0.240 1.280 -8.036) 8.141 3.514 ( -2.496 0.402 0.994) 2.716 3.572 ( -8.391 0.376 -0.290) 8.404 3.619 ( -5.500 0.520 -2.647) 6.126 3.636 ( -2.881 0.637 -3.442) 4.534 3.898 ( 0.472 -0.327 1.125) 1.264 3.989 ( 5.490 0.379 -4.391) 7.041 4.232 ( 2.845 -1.209 3.388) 4.586 4.291 ( 9.319 -0.598 1.971) 9.544 4.589 ( -0.359 -4.634 6.101) 7.669 4.829 ( 0.122 -0.404 -0.376) 0.565 4.908 ( -0.282 0.344 1.335) 1.407 4.961 ( -0.856 0.421 0.222) 0.979 5.168 ( -4.560 -0.474 2.758) 5.350 5.363 ( 2.296 -1.384 2.312) 3.541 5.456 ( -4.899 -6.688 -3.322) 8.931 5.809 ( 5.977 2.532 -9.073) 11.156 6.244 ( 3.381 -0.618 4.329) 5.528 6.262 ( 0.950 -0.119 1.961) 2.182 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -8.836 6.068 7.566) 13.121 0.541 ( -10.224 5.956 10.809) 16.026 0.845 ( -11.493 4.986 3.600) 13.035 0.988 ( -13.426 2.270 9.685) 16.709 1.145 ( 2.200 -1.341 -5.635) 6.196 1.231 ( -2.025 -1.579 3.008) 3.954 1.321 ( -5.143 3.693 -0.273) 6.337 1.521 ( -4.730 -2.359 -0.116) 5.287 1.548 ( -7.687 -1.174 -1.580) 7.935 1.583 ( -0.180 0.077 4.216) 4.220 1.772 ( 1.067 -0.159 -1.506) 1.852 1.930 ( 0.802 -3.572 1.964) 4.155 2.017 ( 1.399 -0.254 -1.124) 1.813 2.102 ( -1.097 -0.552 -4.924) 5.075 2.148 ( -1.951 -0.504 -1.160) 2.325 2.169 ( -5.445 0.485 -1.855) 5.773 2.665 ( 2.477 -0.088 3.425) 4.228 2.985 ( 1.270 1.159 -8.471) 8.644 3.397 ( -7.828 0.255 0.141) 7.833 3.461 ( -2.268 0.152 0.334) 2.298 3.507 ( -6.680 -0.539 -4.278) 7.951 3.530 ( -7.309 0.712 -6.204) 9.614 3.904 ( 0.121 -0.113 1.935) 1.942 4.077 ( 2.853 0.041 -4.827) 5.607 4.285 ( 1.489 -2.949 5.318) 6.261 4.442 ( 4.317 -6.830 6.686) 10.487 4.666 ( 6.222 -3.403 5.856) 9.197 4.846 ( 1.460 -0.397 0.394) 1.564 4.910 ( 1.034 1.068 1.539) 2.139 4.944 ( -0.442 0.932 0.897) 1.367 5.067 ( -5.579 -0.284 2.187) 5.999 5.312 ( -12.650 -11.411 -4.720) 17.678 5.434 ( 1.458 -0.008 3.267) 3.577 5.888 ( 3.489 3.548 -11.711) 12.724 6.277 ( 0.874 0.910 3.400) 3.626 6.333 ( 4.950 -1.395 4.667) 6.944 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -0.000 13.467 7.537) 15.432 0.386 ( -0.000 6.507 16.936) 18.143 0.615 ( -0.000 4.443 25.903) 26.282 0.882 ( -0.000 0.784 -3.535) 3.621 1.153 ( -0.000 1.470 -8.018) 8.152 1.230 ( 0.000 -1.101 3.353) 3.529 1.269 ( -0.000 0.165 -0.573) 0.596 1.456 ( 0.000 -0.473 0.955) 1.065 1.476 ( 0.000 -1.533 -0.130) 1.539 1.603 ( 0.000 -2.299 4.768) 5.293 1.795 ( -0.000 1.766 -3.494) 3.915 1.935 ( 0.000 -0.685 1.782) 1.909 2.059 ( -0.000 0.079 -1.411) 1.413 2.076 ( 0.000 -2.937 0.139) 2.941 2.102 ( -0.000 0.054 -5.661) 5.662 2.166 ( -0.000 1.504 -3.861) 4.143 2.720 ( 0.000 -0.610 0.665) 0.902 2.997 ( -0.000 1.049 -8.984) 9.045 3.310 ( -0.000 0.149 0.266) 0.305 3.313 ( -0.000 0.166 0.188) 0.251 3.438 ( -0.000 0.027 0.278) 0.279 3.470 ( -0.000 0.047 -0.517) 0.519 3.906 ( 0.000 -0.055 1.891) 1.892 4.100 ( 0.000 -0.481 -5.638) 5.658 4.318 ( 0.000 -2.032 6.988) 7.278 4.547 ( 0.000 -9.677 4.575) 10.704 4.839 ( 0.000 -12.162 7.097) 14.081 4.873 ( 0.000 -0.668 2.232) 2.330 4.935 ( -0.000 0.927 1.087) 1.428 4.989 ( -0.000 0.066 0.209) 0.219 5.012 ( -0.000 0.069 -0.377) 0.383 5.028 ( 0.000 -6.217 3.358) 7.066 5.452 ( -0.000 0.060 3.475) 3.476 5.903 ( -0.000 4.421 -12.165) 12.944 6.280 ( -0.000 1.217 4.046) 4.225 6.423 ( 0.000 -3.666 1.145) 3.841 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.307 0.000 0.675) 0.742 0.999 ( -2.833 -0.000 -1.629) 3.268 1.263 ( 11.219 0.000 3.039) 11.624 1.467 ( 8.922 0.000 -0.710) 8.950 1.605 ( 0.677 0.000 -2.194) 2.296 1.612 ( -1.111 -0.000 2.945) 3.148 1.675 ( 9.373 0.000 2.409) 9.678 1.708 ( 0.780 0.000 -0.825) 1.136 1.723 ( 0.195 0.000 -0.949) 0.968 1.750 ( -2.570 -0.000 -0.105) 2.572 1.758 ( 2.045 0.000 -0.024) 2.045 1.838 ( -1.837 -0.000 4.005) 4.406 2.258 ( 3.174 0.000 -1.002) 3.329 2.273 ( 11.583 0.000 4.688) 12.495 2.432 ( -3.944 -0.000 -0.915) 4.048 2.766 ( 6.715 0.000 3.055) 7.378 2.809 ( 14.255 0.000 -0.886) 14.282 3.002 ( 1.271 0.000 -6.917) 7.033 3.437 ( -5.306 -0.000 2.293) 5.780 3.681 ( -7.527 -0.000 -5.182) 9.138 3.686 ( 1.073 0.000 0.919) 1.413 3.768 ( 2.135 0.000 0.865) 2.303 3.803 ( 0.650 0.000 -2.079) 2.178 3.889 ( 1.184 0.000 -3.652) 3.839 4.032 ( -0.192 -0.000 5.490) 5.494 4.178 ( 1.791 0.000 4.018) 4.399 4.661 ( -1.316 -0.000 3.252) 3.508 4.836 ( -0.412 -0.000 0.295) 0.507 4.989 ( 0.860 0.000 -0.510) 1.000 5.011 ( 5.116 0.000 -0.739) 5.169 5.247 ( -2.544 -0.000 2.818) 3.797 5.259 ( 0.009 0.000 2.702) 2.702 5.532 ( -6.068 -0.000 -3.941) 7.235 5.578 ( -1.219 -0.000 -6.069) 6.190 6.135 ( -2.060 -0.000 3.685) 4.221 6.266 ( -0.052 -0.000 -0.380) 0.383 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.253 0.085 0.252) 0.367 0.947 ( -2.382 -0.137 -0.695) 2.485 1.374 ( -0.914 2.215 3.633) 4.352 1.495 ( -4.390 2.784 0.920) 5.279 1.570 ( -4.124 1.710 -1.201) 4.624 1.582 ( 0.650 0.199 2.406) 2.500 1.675 ( 1.152 -0.934 -0.249) 1.504 1.732 ( -0.023 -3.318 -1.229) 3.538 1.805 ( -0.066 0.104 4.205) 4.207 1.818 ( 4.915 0.168 0.744) 4.974 1.827 ( 5.389 -0.874 -0.084) 5.460 1.913 ( 10.573 -0.199 0.889) 10.612 2.284 ( -6.899 -0.164 -4.220) 8.089 2.314 ( 2.250 -0.288 -2.483) 3.363 2.478 ( 5.200 -0.391 5.728) 7.746 2.875 ( 4.166 -0.037 3.925) 5.724 3.010 ( 1.484 -0.021 -6.696) 6.859 3.031 ( 5.897 -0.021 -1.152) 6.009 3.349 ( -3.196 -0.042 1.751) 3.645 3.538 ( -5.255 -0.167 -3.741) 6.453 3.699 ( 0.208 0.030 0.772) 0.800 3.813 ( 0.625 0.130 -2.193) 2.284 3.837 ( 3.655 0.088 1.754) 4.055 3.917 ( 1.229 0.025 -0.409) 1.296 4.022 ( -1.307 -0.006 4.884) 5.056 4.256 ( 5.722 0.004 0.710) 5.766 4.594 ( -5.139 0.114 3.942) 6.478 4.823 ( -0.774 0.017 -0.447) 0.894 5.028 ( 3.037 0.035 0.552) 3.087 5.129 ( 6.597 0.024 -1.443) 6.753 5.194 ( -2.919 0.006 2.060) 3.573 5.251 ( -0.493 -0.011 2.544) 2.592 5.409 ( -6.510 0.016 -2.931) 7.139 5.546 ( -1.679 0.332 -5.545) 5.803 6.104 ( -1.049 0.001 3.432) 3.589 6.261 ( -0.391 0.148 -1.151) 1.224 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -0.671 0.372 0.521) 0.927 0.922 ( 1.097 -0.412 -0.300) 1.209 1.270 ( -5.257 2.900 4.361) 7.421 1.408 ( -5.011 -3.013 1.816) 6.123 1.466 ( -4.528 1.455 -1.408) 4.960 1.572 ( -1.509 -0.768 0.849) 1.894 1.718 ( 0.287 -0.822 0.322) 0.928 1.729 ( -0.382 -1.966 0.263) 2.020 1.807 ( 0.789 -0.311 4.044) 4.132 1.922 ( 4.679 1.910 -0.068) 5.054 1.934 ( 4.874 1.298 -0.219) 5.049 2.070 ( -0.933 -0.163 3.171) 3.309 2.166 ( 1.234 -0.020 -6.615) 6.729 2.345 ( 0.778 -0.050 -2.603) 2.717 2.537 ( 0.808 -0.363 4.338) 4.428 2.922 ( 0.637 0.548 3.886) 3.976 3.010 ( -0.240 -0.466 -6.689) 6.709 3.099 ( 0.007 0.019 -0.888) 0.888 3.318 ( 0.107 -0.003 1.424) 1.428 3.493 ( 0.584 -0.039 -3.695) 3.741 3.698 ( -0.150 -0.008 0.671) 0.687 3.809 ( -0.593 0.036 -2.581) 2.648 3.888 ( -0.486 0.003 1.317) 1.404 3.929 ( -0.119 -0.005 0.718) 0.727 3.997 ( 0.243 0.022 5.907) 5.912 4.343 ( -0.109 -0.011 -3.415) 3.417 4.511 ( -0.168 -0.007 6.795) 6.797 4.813 ( -0.037 0.002 -0.927) 0.928 5.076 ( -0.133 0.004 1.611) 1.617 5.147 ( -0.072 0.013 1.238) 1.241 5.234 ( 0.799 -0.061 0.970) 1.258 5.274 ( -4.601 -0.029 -0.878) 4.684 5.278 ( 3.822 0.068 -1.977) 4.304 5.515 ( -1.249 0.013 -4.949) 5.104 6.094 ( 0.046 0.001 3.020) 3.020 6.250 ( -0.548 0.000 -1.420) 1.522 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.376 -0.038 1.368) 1.419 0.963 ( 2.365 0.304 -0.772) 2.507 1.179 ( -4.386 -2.672 4.942) 7.127 1.315 ( -5.239 -3.074 1.281) 6.208 1.411 ( -1.407 -2.424 -1.508) 3.183 1.535 ( -2.858 -1.569 -2.014) 3.833 1.687 ( -2.729 -1.407 4.033) 5.069 1.747 ( 0.551 0.218 -0.484) 0.765 1.827 ( 0.767 0.230 3.134) 3.234 1.906 ( -9.711 0.222 -0.254) 9.717 1.962 ( 0.750 3.809 0.227) 3.889 1.997 ( 1.550 2.174 -0.231) 2.680 2.300 ( 7.318 0.242 -3.401) 8.073 2.347 ( -0.446 0.620 -1.991) 2.132 2.518 ( -2.903 0.593 4.578) 5.453 2.893 ( -3.348 0.703 3.368) 4.801 3.004 ( -2.489 -0.319 -5.984) 6.489 3.034 ( -4.945 0.019 -1.542) 5.180 3.354 ( 3.596 0.113 1.519) 3.905 3.557 ( 5.945 0.354 -4.735) 7.609 3.694 ( -0.302 -0.099 0.671) 0.742 3.795 ( -0.825 -0.356 -2.331) 2.498 3.827 ( -3.887 -0.182 1.902) 4.332 3.914 ( -1.326 -0.083 -0.824) 1.563 4.024 ( 1.181 0.070 5.043) 5.180 4.255 ( -5.675 -0.032 0.646) 5.712 4.578 ( 3.679 -0.333 4.097) 5.516 4.821 ( 0.615 -0.041 -0.646) 0.893 5.023 ( -3.213 -0.095 0.747) 3.300 5.128 ( -6.967 0.008 -1.374) 7.101 5.192 ( 2.814 -0.071 2.067) 3.493 5.250 ( 0.540 -0.062 2.157) 2.225 5.411 ( 6.820 0.188 -2.941) 7.429 5.500 ( -0.562 -1.091 -4.272) 4.445 6.106 ( 1.128 0.072 2.536) 2.776 6.240 ( -0.573 -0.448 -1.176) 1.382 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -0.319 -0.414 1.230) 1.336 0.997 ( 0.768 -0.081 -1.179) 1.409 1.075 ( -8.145 -4.137 4.661) 10.256 1.275 ( -2.218 -5.843 -0.254) 6.255 1.418 ( 0.165 -3.399 -2.144) 4.022 1.495 ( -1.375 -3.339 -2.899) 4.631 1.605 ( -7.628 -0.630 7.708) 10.862 1.723 ( -5.946 0.453 0.125) 5.964 1.740 ( -2.093 0.626 -0.899) 2.362 1.833 ( -0.013 0.710 1.941) 2.067 1.922 ( -2.540 4.247 0.479) 4.972 1.980 ( -2.199 2.133 -0.747) 3.154 2.320 ( -1.592 1.620 -0.709) 2.379 2.388 ( -5.883 2.824 2.219) 6.893 2.432 ( 2.319 0.189 -0.161) 2.332 2.784 ( -7.192 0.555 2.547) 7.650 2.801 ( -14.345 -0.241 -0.559) 14.358 3.015 ( -0.315 0.392 -6.916) 6.934 3.452 ( 5.856 0.411 2.142) 6.249 3.684 ( -0.851 -0.069 0.823) 1.186 3.701 ( 6.300 0.457 -5.221) 8.195 3.772 ( -0.423 0.177 -0.247) 0.521 3.788 ( 0.033 -0.423 -1.784) 1.833 3.887 ( -0.881 -0.037 -3.816) 3.917 4.033 ( 0.390 0.085 5.635) 5.649 4.176 ( -1.895 -0.070 3.702) 4.159 4.608 ( -1.357 -1.603 4.170) 4.670 4.831 ( 0.200 -0.154 0.011) 0.253 4.982 ( -1.053 -0.116 -0.270) 1.093 5.005 ( -5.096 -0.227 -0.690) 5.147 5.244 ( 2.387 -0.050 3.022) 3.851 5.255 ( -0.234 -0.207 2.139) 2.162 5.478 ( -0.925 -1.620 -3.262) 3.758 5.561 ( 6.695 -0.369 -4.574) 8.117 6.137 ( 2.078 0.228 2.145) 2.995 6.234 ( -0.478 -1.036 -0.369) 1.199 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -5.907 -2.204 1.152) 6.409 0.915 ( -5.486 1.611 4.066) 7.016 1.011 ( -0.846 -1.896 -1.925) 2.831 1.212 ( -6.668 -2.645 -2.500) 7.596 1.406 ( -8.734 -1.640 3.409) 9.518 1.470 ( -0.224 -5.770 5.005) 7.641 1.534 ( 2.076 -5.996 -2.263) 6.737 1.639 ( -3.291 1.028 0.882) 3.559 1.668 ( -4.575 2.850 -0.309) 5.399 1.802 ( -6.226 2.457 1.034) 6.773 1.837 ( -1.502 0.842 1.044) 2.014 1.892 ( -5.145 0.867 -1.126) 5.338 2.172 ( -10.419 4.467 3.450) 11.849 2.269 ( -2.607 2.000 1.123) 3.472 2.478 ( -2.016 -0.031 -3.980) 4.462 2.485 ( -15.742 -0.372 -0.679) 15.761 2.641 ( -5.411 0.270 4.004) 6.737 3.000 ( -0.641 1.016 -7.515) 7.610 3.539 ( 1.951 0.648 2.140) 2.968 3.664 ( -0.823 0.137 0.656) 1.061 3.695 ( -3.475 0.164 -1.273) 3.705 3.738 ( -3.705 0.772 -1.727) 4.160 3.868 ( 2.788 -0.189 -3.151) 4.212 3.904 ( 2.966 0.207 -5.523) 6.272 4.103 ( 8.120 0.828 3.768) 8.990 4.180 ( 1.876 -0.248 4.364) 4.756 4.561 ( -4.053 -4.143 5.825) 8.217 4.829 ( -0.458 -0.295 0.070) 0.549 4.930 ( -2.205 -0.145 0.430) 2.252 4.976 ( -0.349 -0.053 -0.410) 0.541 5.230 ( -2.448 -0.451 2.415) 3.468 5.298 ( 2.826 -0.282 3.074) 4.185 5.451 ( -3.254 -3.809 -2.422) 5.564 5.701 ( 7.339 0.759 -6.551) 9.867 6.183 ( 2.643 0.233 2.332) 3.533 6.236 ( 0.253 -1.261 0.869) 1.552 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -8.975 3.406 4.130) 10.450 0.802 ( -7.060 3.894 3.842) 8.931 0.994 ( -3.810 -3.102 -3.194) 5.860 1.093 ( -3.048 -0.323 0.702) 3.144 1.276 ( -4.383 -0.865 4.447) 6.303 1.400 ( -14.474 -0.277 9.334) 17.225 1.521 ( -5.843 3.281 -0.621) 6.729 1.566 ( -4.522 -0.314 -0.811) 4.604 1.598 ( -0.194 -2.845 -2.463) 3.769 1.641 ( -4.991 -0.068 -0.658) 5.035 1.785 ( -3.585 -0.761 -0.541) 3.705 1.843 ( -0.255 -2.457 2.205) 3.311 2.018 ( -2.770 1.323 -0.731) 3.155 2.188 ( -6.772 0.181 0.472) 6.791 2.215 ( -7.284 0.461 -1.732) 7.501 2.344 ( -9.695 0.291 -2.531) 10.024 2.624 ( 1.612 -0.103 3.775) 4.107 2.989 ( 0.350 1.409 -7.787) 7.921 3.518 ( -2.635 0.440 1.061) 2.875 3.576 ( -8.342 0.410 -0.151) 8.353 3.626 ( -5.411 0.774 -2.724) 6.107 3.643 ( -3.141 0.689 -2.880) 4.317 3.894 ( 0.620 -0.309 1.127) 1.322 3.993 ( 5.494 0.414 -4.578) 7.163 4.212 ( 0.983 -2.588 2.664) 3.842 4.291 ( 7.797 0.521 3.726) 8.657 4.533 ( -0.178 -5.790 7.106) 9.168 4.824 ( 0.058 -0.451 -0.363) 0.582 4.912 ( 0.114 0.411 1.436) 1.498 4.966 ( -0.461 0.520 0.331) 0.769 5.162 ( -4.585 -0.618 2.462) 5.241 5.333 ( -2.845 -4.302 -0.090) 5.158 5.406 ( -1.165 -2.512 1.381) 3.094 5.831 ( 6.273 1.727 -9.604) 11.601 6.237 ( 2.852 -0.643 4.271) 5.176 6.261 ( 1.826 -0.064 1.415) 2.312 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -3.792 10.404 6.668) 12.926 0.608 ( -8.227 6.588 10.844) 15.122 0.890 ( -6.632 2.759 -2.579) 7.632 1.027 ( -16.351 5.023 14.840) 22.645 1.121 ( 2.881 -3.065 -1.492) 4.463 1.223 ( -1.826 0.278 1.161) 2.182 1.368 ( -6.054 5.005 -0.874) 7.903 1.490 ( -4.588 -3.511 -0.332) 5.787 1.531 ( -7.289 -1.867 -2.509) 7.931 1.585 ( -0.452 0.382 3.218) 3.272 1.765 ( 1.078 -1.263 -1.469) 2.217 1.887 ( 2.202 -4.195 2.546) 5.379 2.014 ( 0.735 -0.490 -2.201) 2.372 2.092 ( -1.700 -1.311 -4.354) 4.854 2.141 ( -3.055 -0.670 -1.710) 3.565 2.173 ( -5.221 0.096 -2.440) 5.764 2.663 ( 2.331 -0.178 3.927) 4.570 3.000 ( 1.277 1.457 -7.975) 8.207 3.400 ( -7.880 0.339 0.233) 7.891 3.463 ( -2.361 0.200 0.417) 2.406 3.502 ( -7.735 -0.422 -4.549) 8.984 3.537 ( -7.076 0.507 -5.085) 8.728 3.903 ( 0.207 -0.060 1.990) 2.002 4.076 ( 1.880 -0.472 -5.318) 5.660 4.223 ( -1.617 -8.386 10.643) 13.646 4.390 ( 2.578 -2.233 10.590) 11.125 4.628 ( 5.682 -3.848 2.659) 7.359 4.841 ( 1.328 -0.635 0.403) 1.526 4.923 ( 1.492 1.163 1.523) 2.428 4.956 ( -0.140 1.194 1.022) 1.577 5.063 ( -5.375 -0.382 1.861) 5.701 5.209 ( -11.627 -7.808 -1.142) 14.052 5.435 ( 1.763 0.085 3.644) 4.049 5.918 ( 3.363 2.081 -12.539) 13.148 6.287 ( 1.581 0.926 2.973) 3.493 6.319 ( 4.042 -1.127 4.196) 5.934 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -0.000 13.675 6.604) 15.186 0.475 ( -0.000 9.825 13.709) 16.866 0.685 ( -0.000 8.855 20.530) 22.359 0.892 ( -0.000 1.074 -0.330) 1.124 1.176 ( -0.000 2.721 -7.362) 7.849 1.200 ( 0.000 -4.395 1.102) 4.531 1.285 ( -0.000 2.840 2.520) 3.797 1.448 ( 0.000 -1.026 0.300) 1.069 1.453 ( 0.000 -2.874 -0.068) 2.875 1.586 ( 0.000 -0.788 4.173) 4.247 1.801 ( 0.000 -0.858 -3.599) 3.700 1.925 ( 0.000 -1.188 2.045) 2.365 2.039 ( 0.000 -3.809 -0.658) 3.866 2.060 ( -0.000 0.117 -1.495) 1.499 2.099 ( 0.000 -0.634 -5.328) 5.366 2.176 ( -0.000 0.082 -7.989) 7.989 2.711 ( 0.000 -1.014 1.960) 2.207 3.011 ( -0.000 1.450 -8.410) 8.534 3.312 ( -0.000 0.261 0.271) 0.376 3.316 ( -0.000 0.288 0.190) 0.345 3.439 ( -0.000 0.044 0.285) 0.289 3.471 ( -0.000 0.079 -0.517) 0.523 3.905 ( 0.000 -0.031 2.004) 2.004 4.088 ( 0.000 -2.375 -4.288) 4.902 4.261 ( 0.000 -9.122 15.190) 17.718 4.438 ( 0.000 -6.653 14.742) 16.174 4.732 ( 0.000 -7.012 3.433) 7.807 4.867 ( 0.000 -0.768 2.078) 2.215 4.948 ( -0.000 1.454 1.209) 1.891 4.990 ( -0.000 0.114 0.196) 0.227 4.993 ( 0.000 -1.760 2.921) 3.410 5.013 ( -0.000 0.119 -0.391) 0.408 5.453 ( -0.000 0.153 3.656) 3.660 5.940 ( -0.000 2.488 -13.710) 13.934 6.295 ( -0.000 1.612 2.858) 3.282 6.386 ( 0.000 -2.969 3.222) 4.381 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -1.367 -0.000 0.460) 1.442 0.919 ( 1.850 0.000 -0.259) 1.868 1.290 ( -6.348 -0.000 4.788) 7.952 1.388 ( -5.617 -0.000 1.382) 5.785 1.475 ( -5.276 -0.000 -1.167) 5.403 1.567 ( -1.720 -0.000 0.185) 1.730 1.709 ( -1.379 -0.000 1.147) 1.793 1.722 ( 2.159 0.000 -0.134) 2.164 1.805 ( 0.934 0.000 4.013) 4.120 1.933 ( 5.155 0.000 -0.007) 5.155 1.941 ( 5.138 0.000 -0.153) 5.140 2.069 ( -1.123 -0.000 3.076) 3.275 2.166 ( 1.434 0.000 -6.613) 6.766 2.345 ( 0.912 0.000 -2.644) 2.797 2.535 ( 0.929 0.000 4.395) 4.492 2.926 ( 0.773 0.000 4.167) 4.238 3.007 ( -0.313 -0.000 -6.981) 6.988 3.099 ( 0.007 0.000 -0.884) 0.884 3.318 ( 0.124 0.000 1.426) 1.432 3.492 ( 0.673 0.000 -3.689) 3.750 3.698 ( -0.174 -0.000 0.668) 0.690 3.809 ( -0.683 -0.000 -2.594) 2.682 3.888 ( -0.561 -0.000 1.320) 1.434 3.929 ( -0.137 -0.000 0.712) 0.725 3.997 ( 0.281 0.000 5.913) 5.919 4.343 ( -0.126 -0.000 -3.415) 3.417 4.511 ( -0.194 -0.000 6.796) 6.799 4.813 ( -0.042 -0.000 -0.927) 0.928 5.076 ( -0.154 -0.000 1.612) 1.619 5.147 ( -0.084 -0.000 1.237) 1.240 5.233 ( 0.909 0.000 0.956) 1.319 5.274 ( -4.702 -0.000 -0.928) 4.793 5.278 ( 3.817 0.000 -1.911) 4.269 5.515 ( -1.442 -0.000 -4.950) 5.156 6.094 ( 0.053 0.000 3.020) 3.021 6.250 ( -0.632 -0.000 -1.420) 1.554 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.416 -0.006 1.552) 1.607 0.965 ( 2.466 0.110 -0.757) 2.582 1.161 ( -6.562 -0.831 5.300) 8.476 1.291 ( -4.634 -1.185 1.194) 4.930 1.394 ( -2.487 -0.792 -1.508) 3.015 1.523 ( -2.903 -0.666 -2.893) 4.153 1.677 ( -2.139 -0.468 4.797) 5.273 1.748 ( 0.648 0.072 -0.642) 0.915 1.828 ( 1.015 0.072 3.119) 3.281 1.907 ( -10.081 0.045 -0.160) 10.082 1.995 ( 1.213 2.238 0.001) 2.545 2.008 ( 1.416 -0.109 -0.198) 1.434 2.301 ( 7.341 0.083 -3.338) 8.064 2.351 ( -0.194 0.228 -1.963) 1.985 2.522 ( -2.339 0.190 4.477) 5.055 2.899 ( -3.470 0.306 3.405) 4.871 3.002 ( -2.213 -0.147 -6.159) 6.546 3.034 ( -5.011 -0.001 -1.451) 5.217 3.355 ( 3.659 0.041 1.486) 3.949 3.560 ( 6.054 0.122 -4.874) 7.773 3.694 ( -0.315 -0.037 0.651) 0.724 3.793 ( -0.906 -0.128 -2.332) 2.505 3.825 ( -3.896 -0.064 1.876) 4.324 3.913 ( -1.336 -0.031 -0.885) 1.602 4.025 ( 1.164 0.029 5.073) 5.205 4.255 ( -5.671 -0.013 0.634) 5.706 4.576 ( 3.453 -0.123 4.127) 5.382 4.820 ( 0.590 -0.015 -0.676) 0.897 5.023 ( -3.239 -0.035 0.777) 3.331 5.128 ( -7.068 0.008 -1.384) 7.202 5.192 ( 2.845 -0.029 2.081) 3.525 5.250 ( 0.540 -0.028 2.100) 2.169 5.413 ( 7.072 0.096 -2.959) 7.666 5.491 ( -1.126 -0.423 -4.059) 4.234 6.106 ( 1.174 0.032 2.398) 2.671 6.237 ( -0.746 -0.167 -1.174) 1.401 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.843 -0.399 1.293) 1.594 0.997 ( 0.299 0.215 -0.948) 1.017 1.041 ( -6.125 -2.305 5.187) 8.351 1.226 ( -3.176 -3.326 0.046) 4.599 1.389 ( 0.873 -1.885 -2.092) 2.948 1.467 ( -2.865 -1.798 -4.025) 5.258 1.600 ( -7.351 -0.262 8.356) 11.132 1.726 ( -6.369 0.190 0.482) 6.390 1.745 ( -1.287 0.312 -1.290) 1.848 1.838 ( 0.057 0.328 1.851) 1.880 1.962 ( -2.990 3.097 0.133) 4.307 1.993 ( -2.868 0.285 -0.535) 2.932 2.333 ( -1.378 0.887 -0.722) 1.791 2.410 ( -1.958 1.185 -0.235) 2.301 2.436 ( -0.831 0.499 1.908) 2.141 2.789 ( -7.309 0.344 2.441) 7.714 2.799 ( -14.425 -0.158 -0.491) 14.435 3.019 ( -0.052 0.232 -6.902) 6.906 3.455 ( 5.986 0.236 2.101) 6.349 3.683 ( -0.828 -0.040 0.827) 1.171 3.704 ( 5.865 0.222 -5.115) 7.785 3.774 ( 0.087 0.125 -0.596) 0.615 3.784 ( 0.301 -0.237 -1.801) 1.842 3.887 ( -0.807 -0.020 -3.855) 3.939 4.034 ( 0.495 0.071 5.666) 5.688 4.176 ( -1.945 -0.054 3.606) 4.097 4.594 ( -2.112 -0.948 4.454) 5.020 4.829 ( 0.153 -0.087 -0.054) 0.184 4.981 ( -0.933 -0.042 -0.231) 0.962 5.003 ( -5.260 -0.153 -0.663) 5.304 5.244 ( 2.457 -0.020 2.976) 3.860 5.253 ( -0.414 -0.150 2.090) 2.135 5.464 ( -1.871 -0.943 -2.939) 3.609 5.558 ( 7.318 -0.192 -4.399) 8.541 6.139 ( 2.200 0.204 1.750) 2.818 6.224 ( -0.700 -0.656 -0.320) 1.011 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -4.747 -1.112 0.611) 4.913 0.940 ( -2.489 2.765 4.643) 5.950 0.993 ( -2.070 -1.451 -1.860) 3.138 1.177 ( -4.687 -3.996 -1.304) 6.296 1.387 ( -5.870 -1.561 -1.679) 6.302 1.428 ( -5.203 -2.168 10.041) 11.515 1.475 ( 1.956 -5.052 -2.369) 5.913 1.646 ( -2.790 0.453 1.815) 3.359 1.693 ( -3.499 1.787 -1.143) 4.092 1.821 ( -3.696 0.952 -0.190) 3.821 1.853 ( -4.700 2.144 1.021) 5.266 1.899 ( -5.908 0.352 -0.809) 5.974 2.211 ( -11.086 2.936 3.259) 11.923 2.286 ( -2.963 1.204 0.973) 3.343 2.477 ( -2.871 -0.048 -3.824) 4.783 2.481 ( -14.743 -0.270 -0.771) 14.766 2.644 ( -5.642 0.201 3.964) 6.898 3.010 ( -0.430 0.738 -7.465) 7.514 3.545 ( 1.903 0.462 2.168) 2.921 3.666 ( -0.629 0.112 0.808) 1.030 3.696 ( -3.323 0.108 -1.319) 3.576 3.745 ( -3.301 0.573 -1.498) 3.670 3.866 ( 2.428 -0.106 -3.069) 3.915 3.905 ( 3.084 0.129 -5.524) 6.328 4.113 ( 8.677 0.982 3.201) 9.301 4.176 ( 1.607 -0.370 3.902) 4.236 4.521 ( -5.584 -3.358 7.164) 9.684 4.826 ( -0.513 -0.204 0.021) 0.552 4.929 ( -2.083 -0.099 0.483) 2.140 4.976 ( -0.165 -0.030 -0.330) 0.370 5.225 ( -2.589 -0.373 2.205) 3.421 5.295 ( 2.447 -0.283 2.943) 3.838 5.418 ( -3.697 -2.415 -1.452) 4.648 5.707 ( 7.711 0.405 -6.489) 10.086 6.187 ( 2.602 0.522 1.698) 3.151 6.223 ( 0.351 -1.229 1.013) 1.631 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -4.304 5.298 2.141) 7.154 0.848 ( -6.002 4.894 3.597) 8.539 0.960 ( -2.737 -2.953 -2.417) 4.696 1.085 ( -4.103 -1.518 3.729) 5.749 1.272 ( -3.477 -0.002 4.237) 5.481 1.359 ( -9.238 -6.200 7.814) 13.596 1.536 ( -1.029 -2.716 -1.703) 3.367 1.573 ( -5.754 2.692 -1.746) 6.588 1.591 ( -3.560 1.813 -0.768) 4.068 1.653 ( -6.768 2.038 -0.737) 7.106 1.776 ( -4.528 -0.911 -0.615) 4.659 1.824 ( -1.622 -1.227 2.530) 3.246 2.028 ( -4.969 0.610 -0.743) 5.061 2.187 ( -8.641 -0.343 -0.614) 8.670 2.220 ( -6.379 0.490 -0.625) 6.429 2.346 ( -9.747 0.179 -2.605) 10.090 2.622 ( 1.564 -0.099 4.105) 4.394 3.003 ( 0.436 1.168 -7.565) 7.667 3.523 ( -2.765 0.361 1.113) 3.003 3.580 ( -8.327 0.346 -0.041) 8.334 3.634 ( -4.856 0.786 -2.681) 5.602 3.650 ( -3.874 0.611 -2.547) 4.677 3.892 ( 0.806 -0.206 1.144) 1.415 3.997 ( 5.508 0.353 -4.797) 7.312 4.181 ( -2.293 -2.983 3.244) 4.968 4.302 ( 7.447 1.563 4.035) 8.613 4.471 ( 0.518 -5.703 8.383) 10.153 4.820 ( -0.024 -0.383 -0.339) 0.512 4.916 ( 0.515 0.371 1.570) 1.694 4.972 ( -0.079 0.492 0.384) 0.630 5.156 ( -4.607 -0.607 2.181) 5.133 5.287 ( -6.125 -3.954 -0.698) 7.324 5.392 ( 1.664 -0.606 3.291) 3.737 5.846 ( 6.392 1.042 -9.728) 11.687 6.231 ( 2.417 -0.516 4.256) 4.922 6.260 ( 2.635 -0.002 0.962) 2.805 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.857 11.964 4.991) 12.992 0.678 ( -6.536 6.590 10.502) 14.016 0.900 ( -3.659 -0.389 -2.662) 4.542 1.067 ( -9.480 -0.737 11.505) 14.926 1.100 ( -4.090 1.709 6.174) 7.601 1.235 ( -0.587 1.881 -0.388) 2.008 1.424 ( -5.925 5.355 -1.159) 8.070 1.454 ( -5.420 -2.678 -0.592) 6.074 1.509 ( -6.638 -2.444 -4.109) 8.180 1.590 ( -0.654 0.353 2.318) 2.434 1.743 ( 0.193 -2.808 -0.739) 2.910 1.848 ( 2.910 -3.072 2.878) 5.117 2.006 ( 0.752 -1.079 -3.363) 3.610 2.075 ( -3.084 -1.860 -3.465) 4.998 2.135 ( -2.953 -0.514 -2.431) 3.859 2.171 ( -6.325 -0.386 -2.497) 6.811 2.661 ( 2.122 -0.245 4.497) 4.978 3.015 ( 1.222 1.335 -7.486) 7.702 3.404 ( -7.927 0.328 0.325) 7.941 3.465 ( -2.455 0.189 0.502) 2.513 3.498 ( -9.080 -0.305 -4.759) 10.256 3.540 ( -6.822 0.180 -3.853) 7.837 3.903 ( 0.314 0.072 2.127) 2.151 4.059 ( -2.423 -3.420 -1.095) 4.332 4.142 ( -0.209 -5.254 12.050) 13.147 4.385 ( 2.811 0.806 9.953) 10.374 4.586 ( 5.653 -4.044 0.955) 7.016 4.834 ( 1.123 -0.679 0.372) 1.363 4.934 ( 1.647 1.018 1.639) 2.537 4.968 ( 0.145 1.168 1.073) 1.593 5.059 ( -5.089 -0.406 1.558) 5.338 5.146 ( -9.383 -4.375 -0.199) 10.354 5.436 ( 1.883 0.068 3.916) 4.346 5.934 ( 3.036 1.079 -12.359) 12.772 6.294 ( 2.769 0.244 3.938) 4.820 6.312 ( 2.955 -0.178 2.559) 3.913 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.000 10.760 10.493) 15.029 0.584 ( -0.000 10.385 11.146) 15.234 0.791 ( -0.000 10.044 8.869) 13.399 0.903 ( -0.000 1.327 6.278) 6.417 1.149 ( 0.000 -4.807 2.845) 5.586 1.209 ( -0.000 3.575 -6.296) 7.240 1.326 ( -0.000 4.861 1.456) 5.074 1.416 ( 0.000 -3.926 -0.025) 3.926 1.435 ( 0.000 -1.550 -0.782) 1.736 1.584 ( -0.000 0.096 2.659) 2.661 1.777 ( 0.000 -3.485 -1.791) 3.918 1.911 ( 0.000 -1.384 2.431) 2.797 1.999 ( 0.000 -3.684 -1.646) 4.035 2.061 ( -0.000 0.112 -1.603) 1.607 2.089 ( 0.000 -1.250 -5.899) 6.030 2.165 ( 0.000 -2.242 -9.190) 9.459 2.700 ( 0.000 -1.095 3.490) 3.658 3.026 ( -0.000 1.277 -7.688) 7.793 3.315 ( -0.000 0.307 0.278) 0.414 3.319 ( -0.000 0.336 0.192) 0.387 3.439 ( -0.000 0.047 0.295) 0.299 3.472 ( -0.000 0.088 -0.516) 0.523 3.905 ( -0.000 0.062 2.313) 2.314 4.039 ( 0.000 -6.705 7.382) 9.973 4.180 ( 0.000 -4.302 11.860) 12.616 4.412 ( -0.000 0.032 11.011) 11.011 4.674 ( 0.000 -4.733 0.051) 4.733 4.857 ( 0.000 -1.017 1.876) 2.134 4.964 ( -0.000 1.409 1.421) 2.001 4.981 ( 0.000 -0.640 2.337) 2.423 4.991 ( -0.000 0.131 0.179) 0.222 5.015 ( -0.000 0.137 -0.409) 0.431 5.455 ( -0.000 0.157 3.898) 3.901 5.958 ( -0.000 1.088 -13.186) 13.231 6.312 ( -0.000 1.484 2.069) 2.546 6.361 ( 0.000 -1.749 3.769) 4.155 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -1.160 -0.000 1.308) 1.748 0.999 ( 0.604 0.000 -1.166) 1.313 1.028 ( -5.606 -0.000 5.721) 8.009 1.208 ( -3.748 -0.000 0.104) 3.749 1.379 ( 1.202 0.000 -2.030) 2.359 1.458 ( -3.381 -0.000 -4.385) 5.537 1.599 ( -7.258 -0.000 8.513) 11.187 1.727 ( -6.511 -0.000 0.610) 6.539 1.746 ( -1.028 -0.000 -1.430) 1.761 1.840 ( 0.074 0.000 1.803) 1.805 1.985 ( -3.370 -0.000 -0.146) 3.374 1.988 ( -2.835 -0.000 -0.274) 2.848 2.338 ( -1.309 -0.000 -0.732) 1.500 2.415 ( 0.369 0.000 -1.584) 1.627 2.440 ( -2.893 -0.000 3.116) 4.252 2.791 ( -7.202 -0.000 2.460) 7.611 2.798 ( -14.611 -0.000 -0.524) 14.620 3.020 ( 0.047 0.000 -6.896) 6.896 3.456 ( 6.033 0.000 2.086) 6.384 3.683 ( -0.816 -0.000 0.826) 1.161 3.705 ( 5.686 0.000 -5.058) 7.610 3.775 ( 0.245 0.000 -0.693) 0.735 3.783 ( 0.446 0.000 -1.857) 1.910 3.887 ( -0.781 -0.000 -3.870) 3.948 4.035 ( 0.542 0.000 5.677) 5.703 4.175 ( -1.968 -0.000 3.569) 4.075 4.589 ( -2.400 -0.000 4.564) 5.157 4.829 ( 0.136 0.000 -0.078) 0.157 4.981 ( -0.858 -0.000 -0.219) 0.886 5.002 ( -5.351 -0.000 -0.651) 5.390 5.244 ( 2.508 0.000 2.949) 3.872 5.253 ( -0.507 -0.000 2.081) 2.141 5.459 ( -2.174 -0.000 -2.815) 3.557 5.557 ( 7.509 0.000 -4.343) 8.675 6.140 ( 2.269 0.000 1.600) 2.776 6.221 ( -0.804 -0.000 -0.293) 0.856 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -3.333 -0.255 -0.025) 3.343 0.967 ( -0.498 1.961 5.381) 5.749 0.982 ( -2.539 -0.650 -1.682) 3.115 1.138 ( -4.563 -2.586 -0.662) 5.287 1.380 ( -5.272 -0.002 -3.523) 6.341 1.417 ( -7.628 -0.306 11.576) 13.867 1.433 ( 2.261 -2.566 -2.427) 4.194 1.649 ( -2.621 0.129 2.149) 3.392 1.705 ( -2.875 0.582 -1.488) 3.289 1.826 ( -2.543 0.163 -0.519) 2.600 1.874 ( -6.156 1.414 0.553) 6.341 1.899 ( -6.101 -0.264 -0.437) 6.122 2.232 ( -11.540 1.038 3.203) 12.021 2.294 ( -3.173 0.384 0.846) 3.306 2.477 ( -2.114 0.011 -3.883) 4.421 2.479 ( -15.419 -0.132 -0.675) 15.434 2.645 ( -5.763 0.074 3.943) 6.983 3.015 ( -0.319 0.269 -7.437) 7.449 3.548 ( 1.868 0.166 2.179) 2.875 3.667 ( -0.506 0.043 0.900) 1.033 3.697 ( -3.236 0.037 -1.348) 3.506 3.749 ( -3.024 0.211 -1.357) 3.322 3.865 ( 2.197 -0.032 -3.021) 3.736 3.906 ( 3.158 0.043 -5.531) 6.369 4.121 ( 9.473 0.515 2.766) 9.882 4.173 ( 1.096 -0.237 3.536) 3.709 4.495 ( -6.651 -1.312 8.158) 10.608 4.824 ( -0.543 -0.072 -0.002) 0.548 4.928 ( -2.020 -0.035 0.509) 2.084 4.976 ( -0.041 -0.009 -0.286) 0.289 5.222 ( -2.677 -0.146 2.079) 3.392 5.293 ( 2.120 -0.126 2.808) 3.521 5.401 ( -3.745 -0.809 -0.892) 3.934 5.709 ( 7.901 0.127 -6.434) 10.190 6.193 ( 2.919 0.515 1.086) 3.156 6.212 ( 0.072 -0.766 1.358) 1.561 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.592 3.849 -0.813) 3.978 0.901 ( -5.623 3.695 1.259) 6.846 0.942 ( -2.272 1.070 1.113) 2.747 1.056 ( -3.580 -4.175 5.475) 7.760 1.271 ( -3.913 -0.802 9.519) 10.323 1.299 ( -7.501 -3.619 2.982) 8.846 1.498 ( 1.416 -3.227 -4.559) 5.762 1.601 ( -2.994 1.189 0.199) 3.228 1.613 ( -6.604 2.515 0.128) 7.068 1.676 ( -7.736 1.868 -1.827) 8.165 1.767 ( -6.017 -0.747 -0.108) 6.064 1.816 ( -2.018 -0.339 2.343) 3.110 2.032 ( -6.657 0.111 -0.740) 6.699 2.183 ( -9.270 -0.291 -0.980) 9.326 2.224 ( -6.443 0.251 -0.166) 6.450 2.348 ( -9.799 0.070 -2.685) 10.160 2.622 ( 1.513 -0.063 4.341) 4.597 3.013 ( 0.488 0.654 -7.415) 7.460 3.526 ( -2.855 0.200 1.144) 3.082 3.583 ( -8.344 0.200 0.031) 8.347 3.641 ( -3.806 0.471 -2.446) 4.549 3.656 ( -5.049 0.405 -2.623) 5.703 3.890 ( 0.979 -0.089 1.168) 1.527 4.000 ( 5.517 0.205 -4.982) 7.436 4.154 ( -5.203 -1.993 4.185) 6.968 4.323 ( 8.197 2.252 2.642) 8.902 4.416 ( 0.748 -4.504 10.514) 11.462 4.816 ( -0.094 -0.219 -0.314) 0.395 4.919 ( 0.814 0.221 1.694) 1.892 4.976 ( 0.201 0.308 0.387) 0.533 5.150 ( -4.622 -0.385 1.987) 5.046 5.255 ( -6.840 -2.032 -0.586) 7.160 5.388 ( 2.379 -0.193 3.766) 4.458 5.854 ( 6.430 0.490 -9.712) 11.658 6.227 ( 2.164 -0.285 4.256) 4.783 6.260 ( 3.171 0.017 0.687) 3.244 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -5.595 5.960 11.232) 13.892 0.755 ( 0.598 10.312 0.930) 10.372 0.889 ( -2.554 -1.320 -0.645) 2.946 1.038 ( -4.660 -2.845 10.808) 12.109 1.116 ( -5.621 -0.646 9.094) 10.710 1.259 ( 0.646 2.481 -0.626) 2.639 1.433 ( -7.079 -0.449 -0.126) 7.094 1.481 ( -4.851 -0.883 -3.379) 5.977 1.486 ( -6.952 3.821 -4.284) 9.015 1.591 ( -1.064 -0.137 1.479) 1.827 1.709 ( -0.966 -3.463 0.921) 3.711 1.825 ( 2.936 -1.363 2.689) 4.208 1.991 ( 1.042 -1.568 -4.441) 4.823 2.056 ( -4.774 -1.635 -2.517) 5.639 2.130 ( -2.796 -0.343 -2.910) 4.050 2.166 ( -7.445 -0.402 -2.272) 7.795 2.659 ( 1.920 -0.221 4.974) 5.336 3.027 ( 1.129 0.913 -7.119) 7.266 3.407 ( -7.957 0.233 0.390) 7.970 3.467 ( -2.529 0.126 0.560) 2.593 3.495 ( -10.587 -0.188 -5.017) 11.717 3.541 ( -6.334 -0.056 -2.643) 6.864 3.905 ( 0.439 0.202 2.297) 2.347 4.010 ( -6.207 -4.596 10.026) 12.656 4.116 ( 3.401 -0.730 3.031) 4.614 4.400 ( 2.905 1.748 10.218) 10.766 4.544 ( 5.713 -3.712 -0.168) 6.815 4.827 ( 0.935 -0.507 0.339) 1.117 4.943 ( 1.656 0.708 1.846) 2.579 4.980 ( 0.366 0.880 1.033) 1.406 5.055 ( -4.817 -0.334 1.370) 5.019 5.112 ( -7.772 -2.209 -0.133) 8.081 5.436 ( 1.955 0.033 4.120) 4.560 5.942 ( 2.766 0.512 -12.001) 12.326 6.293 ( 3.664 -0.265 5.080) 6.269 6.314 ( 2.259 0.418 1.044) 2.523 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.000 8.592 14.159) 16.562 0.687 ( -0.000 8.939 9.552) 13.082 0.859 ( -0.000 2.087 -3.232) 3.848 0.932 ( -0.000 3.378 13.665) 14.077 1.115 ( 0.000 -0.567 5.355) 5.385 1.249 ( -0.000 3.880 -4.785) 6.161 1.372 ( 0.000 -4.166 -0.016) 4.166 1.385 ( -0.000 6.136 -0.434) 6.152 1.415 ( 0.000 -2.100 -2.377) 3.172 1.585 ( 0.000 -0.080 1.440) 1.442 1.732 ( 0.000 -4.772 0.460) 4.794 1.897 ( 0.000 -1.214 2.856) 3.103 1.964 ( 0.000 -2.746 -2.218) 3.530 2.062 ( -0.000 0.081 -1.706) 1.708 2.071 ( 0.000 -2.384 -7.501) 7.871 2.135 ( 0.000 -2.781 -7.677) 8.165 2.689 ( 0.000 -0.879 4.722) 4.803 3.037 ( -0.000 0.879 -7.115) 7.169 3.319 ( -0.000 0.271 0.286) 0.394 3.323 ( -0.000 0.294 0.193) 0.352 3.440 ( -0.000 0.036 0.305) 0.308 3.472 ( -0.000 0.072 -0.515) 0.520 3.906 ( -0.000 0.153 3.107) 3.110 3.971 ( 0.000 -5.323 14.923) 15.843 4.159 ( 0.000 -0.668 3.181) 3.250 4.422 ( -0.000 1.566 10.080) 10.200 4.627 ( 0.000 -4.258 -0.941) 4.360 4.846 ( 0.000 -0.928 1.612) 1.860 4.972 ( -0.000 0.048 2.321) 2.322 4.982 ( -0.000 0.893 1.281) 1.562 4.992 ( -0.000 0.114 0.162) 0.198 5.016 ( -0.000 0.118 -0.427) 0.444 5.456 ( -0.000 0.109 4.120) 4.122 5.965 ( -0.000 0.453 -12.433) 12.442 6.326 ( -0.000 1.093 1.875) 2.170 6.348 ( 0.000 -0.895 3.675) 3.783 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.775 0.000 -2.244) 2.374 0.909 ( -4.565 -0.000 -2.316) 5.118 0.994 ( -8.447 -0.000 5.344) 9.995 1.000 ( 2.635 0.000 5.515) 6.113 1.258 ( -8.183 -0.000 15.417) 17.454 1.289 ( -3.734 -0.000 -1.785) 4.138 1.479 ( 1.720 0.000 -5.217) 5.493 1.606 ( -2.159 -0.000 0.993) 2.376 1.628 ( -6.730 -0.000 -0.522) 6.750 1.686 ( -7.762 -0.000 -2.083) 8.037 1.762 ( -6.905 -0.000 0.281) 6.910 1.815 ( -2.008 -0.000 2.182) 2.965 2.032 ( -7.335 -0.000 -0.734) 7.372 2.181 ( -9.432 -0.000 -1.056) 9.490 2.226 ( -6.533 -0.000 -0.041) 6.533 2.348 ( -9.820 -0.000 -2.721) 10.190 2.621 ( 1.491 0.000 4.425) 4.669 3.016 ( 0.505 0.000 -7.363) 7.380 3.527 ( -2.886 -0.000 1.155) 3.108 3.584 ( -8.357 -0.000 0.055) 8.358 3.643 ( -3.237 -0.000 -2.273) 3.956 3.658 ( -5.661 -0.000 -2.772) 6.303 3.890 ( 1.053 0.000 1.179) 1.581 4.001 ( 5.516 0.000 -5.057) 7.483 4.143 ( -6.324 -0.000 4.609) 7.825 4.340 ( 10.627 0.000 -1.361) 10.713 4.386 ( -1.219 -0.000 14.734) 14.784 4.815 ( -0.121 -0.000 -0.304) 0.327 4.920 ( 0.925 0.000 1.745) 1.975 4.978 ( 0.305 0.000 0.379) 0.486 5.148 ( -4.628 -0.000 1.919) 5.010 5.244 ( -6.955 -0.000 -0.542) 6.976 5.387 ( 2.535 0.000 3.883) 4.637 5.856 ( 6.438 0.000 -9.693) 11.636 6.225 ( 2.084 0.000 4.257) 4.740 6.260 ( 3.355 0.000 0.597) 3.408 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -5.422 2.410 9.403) 11.118 0.842 ( 2.461 4.909 -3.019) 6.267 0.879 ( -2.672 -0.567 2.296) 3.568 1.021 ( -10.061 -0.086 15.981) 18.884 1.089 ( 2.189 -3.277 6.824) 7.880 1.281 ( 1.498 1.329 0.052) 2.003 1.433 ( -8.484 -0.044 -2.018) 8.720 1.465 ( -6.067 -0.630 -5.147) 7.981 1.533 ( -4.618 3.292 -2.415) 6.164 1.585 ( -2.126 -1.000 0.734) 2.461 1.679 ( -1.646 -1.729 2.699) 3.603 1.817 ( 2.675 -0.292 2.544) 3.703 1.977 ( 1.131 -0.878 -5.114) 5.311 2.043 ( -5.918 -0.633 -1.884) 6.243 2.128 ( -2.808 -0.119 -3.093) 4.179 2.163 ( -7.954 -0.149 -2.124) 8.234 2.657 ( 1.798 -0.090 5.239) 5.540 3.033 ( 1.059 0.322 -6.926) 7.014 3.408 ( -7.969 0.084 0.421) 7.981 3.467 ( -2.580 0.042 0.576) 2.644 3.494 ( -11.664 -0.064 -5.208) 12.774 3.540 ( -5.839 -0.060 -1.856) 6.127 3.907 ( 0.609 0.157 2.288) 2.373 3.976 ( -6.338 -1.733 13.545) 15.055 4.113 ( 3.951 -0.049 0.107) 3.953 4.417 ( 2.737 1.196 11.706) 12.081 4.513 ( 5.918 -1.887 -1.822) 6.474 4.823 ( 0.828 -0.186 0.325) 0.909 4.949 ( 1.635 0.257 2.017) 2.609 4.986 ( 0.497 0.336 0.962) 1.134 5.052 ( -4.663 -0.133 1.313) 4.846 5.097 ( -7.005 -0.685 -0.247) 7.043 5.437 ( 1.992 0.008 4.228) 4.674 5.946 ( 2.623 0.151 -11.771) 12.061 6.290 ( 3.816 -0.116 5.246) 6.489 6.318 ( 2.245 0.189 0.726) 2.367 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.000 5.757 15.593) 16.622 0.765 ( -0.000 5.449 8.770) 10.325 0.866 ( -0.000 0.698 1.327) 1.499 0.934 ( 0.000 -2.840 7.180) 7.721 1.141 ( -0.000 4.026 6.722) 7.835 1.288 ( -0.000 3.321 -2.602) 4.218 1.333 ( 0.000 -2.989 -0.088) 2.991 1.392 ( 0.000 -2.237 -4.660) 5.169 1.450 ( -0.000 5.845 -2.351) 6.300 1.578 ( 0.000 -1.256 0.478) 1.344 1.685 ( 0.000 -3.750 2.918) 4.752 1.887 ( 0.000 -0.710 3.196) 3.273 1.943 ( 0.000 -1.192 -2.254) 2.550 2.039 ( 0.000 -3.136 -8.735) 9.280 2.063 ( -0.000 0.041 -1.779) 1.779 2.115 ( 0.000 -1.129 -6.002) 6.107 2.682 ( 0.000 -0.480 5.445) 5.466 3.044 ( -0.000 0.440 -6.796) 6.810 3.321 ( -0.000 0.159 0.292) 0.333 3.325 ( -0.000 0.171 0.194) 0.258 3.440 ( -0.000 0.019 0.313) 0.313 3.473 ( -0.000 0.040 -0.515) 0.516 3.908 ( -0.000 0.260 5.372) 5.378 3.930 ( 0.000 -2.574 14.178) 14.409 4.156 ( 0.000 -0.002 0.191) 0.191 4.441 ( -0.000 1.697 10.598) 10.733 4.587 ( 0.000 -3.129 -1.738) 3.580 4.839 ( 0.000 -0.534 1.409) 1.507 4.972 ( 0.000 -0.034 2.354) 2.354 4.991 ( -0.000 0.637 1.176) 1.338 4.993 ( -0.000 0.066 0.150) 0.163 5.017 ( -0.000 0.068 -0.441) 0.446 5.457 ( -0.000 0.052 4.268) 4.269 5.968 ( -0.000 0.164 -11.908) 11.909 6.334 ( -0.000 0.450 2.990) 3.024 6.342 ( 0.000 -0.236 2.423) 2.435 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 0.000 14.506) 14.506 0.795 ( -0.000 0.000 8.565) 8.565 0.882 ( 0.000 -0.000 16.076) 16.076 0.901 ( -0.000 0.000 -5.860) 5.860 1.166 ( -0.000 0.000 6.313) 6.313 1.312 ( -0.000 0.000 -0.031) 0.031 1.313 ( 0.000 -0.000 -0.560) 0.560 1.377 ( -0.000 0.000 -6.865) 6.865 1.489 ( -0.000 0.000 -4.127) 4.127 1.565 ( -0.000 0.000 0.779) 0.779 1.664 ( -0.000 0.000 4.303) 4.303 1.883 ( -0.000 0.000 3.327) 3.327 1.938 ( -0.000 0.000 -2.040) 2.040 2.020 ( -0.000 0.000 -8.948) 8.948 2.063 ( -0.000 0.000 -1.805) 1.805 2.109 ( -0.000 0.000 -5.685) 5.685 2.679 ( -0.000 0.000 5.675) 5.675 3.046 ( -0.000 0.000 -6.699) 6.699 3.322 ( -0.000 0.000 0.295) 0.295 3.326 ( -0.000 0.000 0.194) 0.194 3.440 ( -0.000 0.000 0.315) 0.315 3.473 ( -0.000 0.000 -0.515) 0.515 3.913 ( 0.000 -0.000 17.250) 17.250 3.914 ( -0.000 0.000 2.474) 2.474 4.157 ( -0.000 0.000 -0.574) 0.574 4.451 ( 0.000 -0.000 11.411) 11.411 4.568 ( -0.000 0.000 -2.537) 2.537 4.836 ( -0.000 0.000 1.338) 1.338 4.972 ( -0.000 0.000 2.339) 2.339 4.994 ( -0.000 0.000 0.145) 0.145 4.994 ( -0.000 0.000 1.167) 1.167 5.017 ( -0.000 0.000 -0.446) 0.446 5.457 ( -0.000 0.000 4.319) 4.319 5.969 ( -0.000 0.000 -11.724) 11.724 6.336 ( -0.000 0.000 4.560) 4.560 6.341 ( -0.000 0.000 0.819) 0.819 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 0.000 12.687) 12.687 0.643 ( 0.000 0.000 -11.283) 11.283 0.674 ( 0.000 0.000 16.626) 16.626 0.947 ( 0.000 0.000 -13.192) 13.192 1.040 ( 0.000 0.000 11.940) 11.940 1.188 ( 0.000 0.000 -5.869) 5.869 1.474 ( 0.000 0.000 0.559) 0.559 1.474 ( 0.000 0.000 20.274) 20.274 1.481 ( 0.000 0.000 -0.252) 0.252 1.698 ( 0.000 0.000 4.881) 4.881 1.728 ( 0.000 0.000 -4.614) 4.614 1.894 ( 0.000 0.000 -16.113) 16.113 1.979 ( 0.000 0.000 2.489) 2.489 2.024 ( 0.000 0.000 -2.315) 2.315 2.110 ( 0.000 0.000 1.082) 1.082 2.132 ( 0.000 0.000 -1.358) 1.358 2.740 ( 0.000 0.000 2.230) 2.230 2.825 ( 0.000 0.000 -7.413) 7.413 3.314 ( 0.000 0.000 0.211) 0.211 3.315 ( 0.000 0.000 0.080) 0.080 3.446 ( 0.000 0.000 0.564) 0.564 3.458 ( 0.000 0.000 -0.725) 0.725 3.949 ( 0.000 0.000 2.900) 2.900 4.014 ( 0.000 0.000 -4.199) 4.199 4.432 ( 0.000 0.000 5.413) 5.413 4.523 ( 0.000 0.000 -4.565) 4.565 4.922 ( 0.000 0.000 2.334) 2.334 4.943 ( 0.000 0.000 0.005) 0.005 4.965 ( 0.000 0.000 3.309) 3.309 4.994 ( 0.000 0.000 0.426) 0.426 5.003 ( 0.000 0.000 -0.524) 0.524 5.033 ( 0.000 0.000 -3.925) 3.925 5.547 ( 0.000 0.000 7.060) 7.060 5.700 ( 0.000 0.000 -9.390) 9.390 6.354 ( 0.000 0.000 3.900) 3.900 6.412 ( 0.000 0.000 -2.537) 2.537 ======================= Grid point 303 (88/129) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 10.374 -1.651 9.940) 14.461 0.713 ( 6.046 -0.788 0.034) 6.097 0.750 ( 6.906 -1.828 4.351) 8.365 0.974 ( 1.756 -0.812 -11.734) 11.893 1.145 ( 8.607 -1.063 6.489) 10.832 1.237 ( 4.924 -0.585 -4.039) 6.396 1.483 ( 2.339 0.099 11.225) 11.466 1.533 ( 4.953 0.670 -1.047) 5.107 1.577 ( 8.435 0.675 10.463) 13.457 1.676 ( -1.003 0.293 5.238) 5.341 1.732 ( 0.783 0.138 -3.117) 3.217 1.920 ( 3.430 0.150 -15.613) 15.986 1.989 ( 0.097 0.863 1.657) 1.871 2.011 ( -2.066 0.540 -0.714) 2.252 2.137 ( 1.865 0.217 -0.296) 1.901 2.144 ( 4.946 0.189 -0.968) 5.043 2.718 ( -1.747 -0.323 3.250) 3.704 2.812 ( -1.173 -0.640 -7.602) 7.718 3.398 ( 7.427 -0.171 0.344) 7.437 3.418 ( 7.988 -0.221 -2.326) 8.322 3.473 ( 2.633 -0.057 0.793) 2.750 3.492 ( 3.205 -0.089 -1.210) 3.427 3.948 ( -0.367 0.100 2.688) 2.714 4.004 ( -1.385 0.149 -3.535) 3.800 4.383 ( -4.469 0.246 4.304) 6.210 4.454 ( -6.505 0.302 -3.400) 7.346 4.809 ( -6.759 1.184 3.722) 7.806 4.847 ( -3.961 0.217 -0.835) 4.054 4.931 ( -0.190 -0.329 1.370) 1.422 4.945 ( 0.169 -0.356 -0.141) 0.419 5.136 ( 7.391 0.503 4.914) 8.890 5.248 ( 9.626 1.810 -7.597) 12.395 5.528 ( -1.880 -0.223 7.084) 7.333 5.681 ( -2.138 -0.610 -9.277) 9.540 6.338 ( -1.485 0.113 3.113) 3.451 6.374 ( -3.171 0.402 -0.695) 3.271 ======================= Grid point 304 (89/129) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 13.444 0.930 7.200) 15.279 0.844 ( 5.601 -0.852 6.024) 8.269 0.937 ( 10.473 0.071 -5.431) 11.797 1.001 ( 0.779 -0.742 -7.240) 7.319 1.317 ( 7.724 -1.521 2.273) 8.194 1.377 ( 7.356 -3.241 -3.507) 8.770 1.559 ( 4.870 0.208 5.224) 7.145 1.607 ( 2.866 1.830 -2.442) 4.187 1.679 ( 1.930 0.330 6.683) 6.964 1.762 ( 4.017 1.612 -1.067) 4.458 1.791 ( 9.169 2.505 9.139) 13.186 1.914 ( -3.420 3.113 -1.269) 4.796 1.977 ( 1.136 -2.552 1.489) 3.166 2.100 ( 11.570 -1.066 -9.525) 15.024 2.219 ( 5.930 -0.514 3.364) 6.838 2.283 ( 7.928 -0.270 -3.417) 8.638 2.690 ( -0.924 -0.370 4.177) 4.294 2.799 ( -0.211 -0.851 -8.181) 8.228 3.535 ( 3.368 -0.324 1.720) 3.796 3.561 ( 7.761 -0.447 -0.215) 7.776 3.570 ( 5.622 -0.272 -1.935) 5.952 3.574 ( 5.482 -0.668 -2.123) 5.917 3.919 ( -2.862 0.181 0.902) 3.006 3.939 ( -5.276 -0.023 -1.435) 5.468 4.284 ( -4.870 0.687 1.258) 5.076 4.299 ( -7.801 -0.158 -0.441) 7.815 4.734 ( -0.936 1.258 5.363) 5.587 4.807 ( -0.315 0.398 -2.626) 2.674 4.932 ( 0.166 -0.229 1.494) 1.521 4.953 ( 0.390 -0.292 -0.743) 0.889 5.252 ( 4.632 0.836 5.623) 7.333 5.368 ( 3.823 2.379 -6.478) 7.889 5.483 ( -2.528 -0.164 5.865) 6.389 5.624 ( -3.916 -0.940 -8.724) 9.609 6.301 ( -2.116 0.572 1.509) 2.661 6.305 ( -3.069 0.466 1.270) 3.354 ======================= Grid point 305 (90/129) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 1.504 -0.187 3.422) 3.742 0.986 ( -0.491 0.519 -3.989) 4.053 1.046 ( 13.281 3.243 6.243) 15.030 1.165 ( 11.629 2.099 -6.160) 13.326 1.473 ( 6.925 -0.609 1.677) 7.151 1.522 ( 4.560 -2.110 -3.315) 6.019 1.634 ( 1.933 3.138 0.483) 3.717 1.643 ( 3.174 1.874 -0.423) 3.711 1.721 ( 2.516 1.202 7.585) 8.081 1.815 ( -0.528 0.697 -0.369) 0.949 1.829 ( 0.908 -0.287 -0.601) 1.126 1.847 ( -0.166 -0.497 -1.520) 1.607 2.188 ( 12.472 -3.660 8.445) 15.500 2.253 ( 2.335 -2.200 1.372) 3.489 2.413 ( 4.880 0.030 -2.205) 5.355 2.447 ( 15.877 0.016 -4.331) 16.457 2.710 ( 3.483 -0.255 4.345) 5.575 2.820 ( 1.902 -0.663 -8.252) 8.494 3.577 ( -0.449 -0.542 3.457) 3.528 3.643 ( 1.908 -0.399 -3.543) 4.043 3.674 ( 3.342 -0.280 0.979) 3.494 3.695 ( 4.949 -0.443 -1.154) 5.101 3.826 ( -5.602 0.015 -1.430) 5.782 3.829 ( -4.213 -0.187 -1.961) 4.651 4.171 ( -3.838 0.151 3.841) 5.432 4.218 ( -2.076 0.323 -0.828) 2.258 4.733 ( 1.029 1.327 5.723) 5.965 4.815 ( 0.918 0.536 -2.817) 3.011 4.943 ( 1.141 -0.008 0.841) 1.418 4.962 ( 0.414 -0.042 -1.079) 1.157 5.311 ( 1.950 0.815 5.044) 5.469 5.377 ( -1.741 0.693 2.547) 3.163 5.449 ( -0.484 1.229 -2.434) 2.770 5.542 ( -4.792 -0.898 -7.681) 9.098 6.241 ( -2.593 0.731 2.448) 3.640 6.266 ( -1.425 0.797 -0.301) 1.660 ======================= Grid point 306 (91/129) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.443 -0.128 2.021) 2.073 0.963 ( -1.469 -0.181 -2.295) 2.731 1.271 ( 11.047 5.004 5.269) 13.223 1.362 ( 9.315 4.830 -4.148) 11.282 1.501 ( -1.968 5.951 0.504) 6.289 1.535 ( -1.394 5.433 -3.059) 6.389 1.690 ( 3.113 -1.045 0.940) 3.415 1.705 ( 4.495 -1.217 -0.693) 4.708 1.784 ( 3.778 0.164 5.476) 6.654 1.815 ( 0.924 -3.341 0.383) 3.488 1.853 ( 1.450 -3.880 1.364) 4.361 1.896 ( 1.643 -2.201 -1.536) 3.146 2.276 ( -0.355 -1.912 0.952) 2.165 2.316 ( -1.523 -1.821 -2.877) 3.730 2.532 ( 7.354 -0.753 10.938) 13.202 2.736 ( 11.085 -0.178 -8.821) 14.167 2.825 ( 7.119 -0.280 2.660) 7.605 2.879 ( 4.422 -0.232 -4.557) 6.354 3.501 ( -6.165 -0.353 4.103) 7.414 3.588 ( -6.941 -0.416 -5.344) 8.770 3.710 ( 0.860 0.154 1.752) 1.958 3.748 ( 0.848 0.307 -2.346) 2.513 3.796 ( 3.032 0.091 1.428) 3.353 3.831 ( 3.001 0.105 -2.501) 3.908 4.135 ( -0.440 0.088 5.191) 5.210 4.202 ( 0.441 0.184 -1.549) 1.621 4.737 ( -0.629 0.926 5.790) 5.898 4.817 ( -0.691 0.419 -2.546) 2.671 4.981 ( 2.093 0.081 0.011) 2.094 4.991 ( 3.890 0.106 -1.062) 4.033 5.319 ( -2.236 0.326 4.620) 5.143 5.329 ( -1.034 0.319 5.045) 5.159 5.426 ( -2.266 0.866 -5.091) 5.639 5.456 ( -3.398 -0.069 -6.630) 7.450 6.195 ( -1.744 0.646 3.069) 3.588 6.238 ( -0.956 0.872 -1.631) 2.082 ======================= Grid point 307 (92/129) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.339 -0.328 1.218) 1.306 0.936 ( -1.345 -0.456 -1.175) 1.843 1.359 ( -1.513 5.076 4.688) 7.073 1.414 ( 1.105 4.648 -0.737) 4.834 1.477 ( 2.442 4.445 1.110) 5.191 1.534 ( 4.768 3.260 -3.847) 6.940 1.734 ( 0.666 -1.374 1.675) 2.266 1.763 ( 0.969 -0.391 -0.871) 1.361 1.851 ( 2.271 -2.513 1.108) 3.563 1.863 ( 1.347 -3.124 -0.306) 3.416 1.914 ( 0.174 -1.877 2.970) 3.517 1.946 ( 5.204 -1.028 0.088) 5.305 2.243 ( -5.315 -1.045 -0.469) 5.437 2.276 ( -0.286 -1.189 -3.151) 3.380 2.636 ( 2.682 -0.447 9.858) 10.226 2.834 ( 1.051 0.109 -10.841) 10.892 2.956 ( 5.055 -0.358 3.390) 6.097 3.007 ( 6.065 -0.145 -2.005) 6.390 3.396 ( -3.897 -0.056 3.187) 5.035 3.465 ( -4.625 -0.155 -4.353) 6.353 3.718 ( 0.185 0.205 1.640) 1.663 3.757 ( 0.276 0.365 -2.586) 2.626 3.869 ( 3.912 0.358 1.904) 4.366 3.898 ( 3.222 0.306 -1.322) 3.497 4.131 ( -0.308 -0.033 6.229) 6.237 4.228 ( 1.947 0.050 -3.850) 4.315 4.694 ( -2.806 0.320 6.638) 7.213 4.790 ( -1.560 0.180 -3.390) 3.736 5.048 ( 4.540 0.039 1.902) 4.923 5.091 ( 5.958 0.019 -2.490) 6.457 5.249 ( -4.023 0.082 3.962) 5.647 5.310 ( -1.795 0.479 2.212) 2.889 5.343 ( -4.319 -0.221 -2.198) 4.851 5.421 ( -0.877 0.635 -6.061) 6.157 6.166 ( -0.896 0.371 3.377) 3.514 6.220 ( -0.523 0.554 -2.413) 2.530 ======================= Grid point 308 (93/129) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 -0.000 0.519) 0.519 0.920 ( 0.000 -0.000 -0.302) 0.302 1.318 ( 0.000 -0.000 4.904) 4.904 1.394 ( 0.000 -0.000 -3.411) 3.411 1.510 ( 0.000 -0.000 3.822) 3.822 1.576 ( 0.000 -0.000 -2.711) 2.711 1.741 ( 0.000 -0.000 1.759) 1.759 1.772 ( 0.000 -0.000 -1.342) 1.342 1.881 ( 0.000 -0.000 1.266) 1.266 1.897 ( 0.000 -0.000 -0.710) 0.710 1.907 ( 0.000 -0.000 5.263) 5.263 2.029 ( 0.000 -0.000 -7.641) 7.641 2.168 ( 0.000 -0.000 6.477) 6.477 2.278 ( 0.000 -0.000 -5.024) 5.024 2.660 ( 0.000 -0.000 8.604) 8.604 2.839 ( 0.000 -0.000 -10.043) 10.043 3.008 ( 0.000 -0.000 3.877) 3.877 3.069 ( 0.000 -0.000 -2.505) 2.505 3.357 ( 0.000 -0.000 2.826) 2.826 3.420 ( 0.000 -0.000 -3.957) 3.957 3.719 ( 0.000 -0.000 1.625) 1.625 3.758 ( 0.000 -0.000 -2.650) 2.650 3.915 ( 0.000 -0.000 1.384) 1.384 3.932 ( 0.000 -0.000 -0.430) 0.430 4.125 ( 0.000 -0.000 7.539) 7.539 4.254 ( 0.000 -0.000 -6.259) 6.259 4.658 ( 0.000 -0.000 8.020) 8.020 4.771 ( 0.000 -0.000 -4.119) 4.119 5.126 ( 0.000 -0.000 3.843) 3.843 5.178 ( 0.000 -0.000 1.967) 1.967 5.209 ( -0.000 -0.000 -4.469) 4.469 5.220 ( 0.000 -0.000 -2.090) 2.090 5.314 ( 0.000 -0.000 4.256) 4.256 5.410 ( 0.000 -0.000 -5.970) 5.970 6.156 ( 0.000 -0.000 3.462) 3.462 6.213 ( 0.000 -0.000 -2.661) 2.661 ======================= Grid point 316 (94/129) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 14.251 0.000 6.969) 15.864 0.838 ( 5.761 0.000 6.928) 9.010 0.937 ( 11.809 0.000 -5.745) 13.132 0.998 ( 0.541 0.000 -7.568) 7.588 1.309 ( 7.778 0.000 1.491) 7.920 1.359 ( 7.077 0.000 -3.087) 7.721 1.560 ( 4.930 0.000 6.265) 7.972 1.617 ( 3.058 0.000 -2.580) 4.001 1.680 ( 2.002 0.000 6.372) 6.679 1.769 ( 2.796 0.000 -3.122) 4.191 1.809 ( 12.083 0.000 11.749) 16.853 1.936 ( -3.713 -0.000 -1.462) 3.991 1.958 ( -1.311 -0.000 1.621) 2.084 2.094 ( 11.296 0.000 -10.317) 15.298 2.216 ( 6.146 0.000 3.453) 7.049 2.281 ( 7.939 0.000 -3.462) 8.661 2.688 ( -0.846 -0.000 4.017) 4.105 2.794 ( -0.106 -0.000 -8.107) 8.107 3.533 ( 3.354 0.000 1.699) 3.760 3.558 ( 7.924 0.000 -0.309) 7.931 3.569 ( 6.559 0.000 -1.799) 6.801 3.570 ( 4.370 0.000 -2.248) 4.915 3.920 ( -2.896 -0.000 0.863) 3.022 3.938 ( -5.358 -0.000 -1.359) 5.528 4.288 ( -4.526 -0.000 1.078) 4.652 4.298 ( -8.249 -0.000 -0.321) 8.255 4.740 ( -1.043 -0.000 4.984) 5.092 4.809 ( -0.309 -0.000 -2.504) 2.523 4.930 ( 0.243 0.000 1.483) 1.503 4.952 ( 0.491 0.000 -0.726) 0.877 5.256 ( 4.567 0.000 5.919) 7.476 5.381 ( 3.368 0.000 -6.952) 7.724 5.482 ( -2.320 -0.000 5.377) 5.856 5.619 ( -3.866 -0.000 -8.397) 9.244 6.304 ( -1.758 -0.000 1.506) 2.315 6.308 ( -3.388 -0.000 1.344) 3.645 ======================= Grid point 317 (95/129) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 1.686 -0.154 3.651) 4.025 0.989 ( -0.884 0.110 -4.316) 4.407 1.074 ( 14.081 1.657 5.774) 15.309 1.183 ( 12.775 0.982 -5.384) 13.898 1.465 ( 7.893 -0.518 0.473) 7.924 1.498 ( 5.984 -1.649 -2.593) 6.727 1.654 ( 4.163 0.678 1.723) 4.556 1.665 ( 2.411 1.599 -0.677) 2.971 1.732 ( 2.891 0.679 6.420) 7.073 1.821 ( -4.038 0.336 0.896) 4.150 1.827 ( 0.898 -0.097 -1.950) 2.149 1.846 ( -3.072 0.088 -1.864) 3.594 2.158 ( 13.406 -1.606 9.536) 16.530 2.236 ( 2.508 -0.916 1.165) 2.913 2.413 ( 4.886 0.004 -2.168) 5.345 2.448 ( 15.879 0.012 -4.479) 16.499 2.708 ( 3.530 -0.090 4.242) 5.520 2.815 ( 2.105 -0.241 -8.103) 8.375 3.573 ( -0.443 -0.205 3.466) 3.500 3.640 ( 1.869 -0.156 -3.659) 4.112 3.672 ( 3.620 -0.100 0.922) 3.737 3.692 ( 5.223 -0.154 -1.076) 5.335 3.826 ( -5.744 0.029 -1.551) 5.950 3.828 ( -4.075 -0.093 -1.898) 4.496 4.173 ( -3.855 0.060 3.975) 5.538 4.221 ( -2.133 0.108 -0.790) 2.277 4.743 ( 0.847 0.478 5.286) 5.375 4.819 ( 0.878 0.200 -2.620) 2.770 4.943 ( 1.227 -0.003 0.798) 1.464 4.961 ( 0.486 -0.016 -1.093) 1.196 5.317 ( 1.822 0.303 5.442) 5.747 5.381 ( -2.422 0.165 3.650) 4.383 5.460 ( -0.088 0.661 -4.640) 4.687 5.534 ( -4.721 -0.456 -7.251) 8.664 6.247 ( -2.653 0.285 2.554) 3.694 6.272 ( -1.399 0.292 -0.267) 1.454 ======================= Grid point 318 (96/129) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.489 -0.079 1.898) 1.962 0.961 ( -1.671 -0.113 -2.366) 2.899 1.318 ( 11.288 3.570 5.000) 12.852 1.406 ( 10.266 3.291 -4.122) 11.542 1.555 ( -0.336 3.946 0.087) 3.961 1.580 ( 0.715 2.601 -2.566) 3.722 1.688 ( 1.133 0.858 0.600) 1.542 1.699 ( 2.107 0.410 -0.570) 2.221 1.773 ( -0.073 -3.330 1.083) 3.503 1.778 ( 1.362 -2.631 1.289) 3.231 1.817 ( 3.500 -2.233 4.482) 6.109 1.882 ( 1.516 -0.695 -0.776) 1.840 2.259 ( -0.039 -1.221 0.992) 1.574 2.300 ( -0.688 -1.250 -2.626) 2.988 2.527 ( 7.159 -0.347 10.981) 13.113 2.734 ( 11.078 -0.088 -9.145) 14.365 2.823 ( 7.103 -0.156 2.768) 7.625 2.877 ( 4.588 -0.125 -4.454) 6.395 3.498 ( -5.977 -0.207 4.112) 7.258 3.584 ( -6.796 -0.246 -5.272) 8.605 3.711 ( 0.920 0.086 1.811) 2.033 3.751 ( 0.932 0.172 -2.409) 2.589 3.796 ( 3.229 0.051 1.449) 3.539 3.832 ( 3.174 0.061 -2.487) 4.033 4.136 ( -0.494 0.056 5.272) 5.295 4.203 ( 0.362 0.099 -1.519) 1.565 4.745 ( -0.954 0.535 5.511) 5.619 4.821 ( -0.816 0.245 -2.365) 2.513 4.981 ( 2.070 0.050 -0.020) 2.071 4.992 ( 3.923 0.057 -1.097) 4.074 5.321 ( -3.032 0.162 5.050) 5.892 5.331 ( -0.417 0.177 5.082) 5.102 5.434 ( -3.805 0.612 -5.631) 6.823 5.455 ( -1.948 -0.134 -6.750) 7.027 6.200 ( -1.866 0.394 3.256) 3.774 6.246 ( -1.073 0.500 -1.656) 2.036 ======================= Grid point 319 (97/129) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.329 -0.192 1.037) 1.104 0.932 ( -1.303 -0.312 -1.173) 1.780 1.415 ( -2.055 5.163 4.627) 7.231 1.466 ( -0.617 5.034 -0.333) 5.083 1.520 ( -0.393 3.596 0.299) 3.630 1.562 ( 3.089 1.930 -3.094) 4.779 1.711 ( 0.619 -2.894 1.569) 3.349 1.744 ( 0.427 -3.263 -1.839) 3.770 1.828 ( 3.393 -1.271 0.841) 3.719 1.837 ( 3.670 -1.771 -0.258) 4.083 1.900 ( 0.168 -0.854 4.032) 4.125 1.941 ( 6.821 -0.232 0.312) 6.832 2.232 ( -5.136 -0.914 -0.754) 5.271 2.265 ( 0.189 -0.978 -3.257) 3.406 2.632 ( 2.901 -0.373 10.264) 10.673 2.836 ( 1.167 0.115 -11.103) 11.165 2.952 ( 5.109 -0.282 3.613) 6.263 3.006 ( 6.106 -0.094 -2.083) 6.452 3.395 ( -3.817 -0.042 3.205) 4.984 3.464 ( -4.529 -0.125 -4.214) 6.188 3.720 ( 0.134 0.142 1.701) 1.712 3.761 ( 0.187 0.262 -2.685) 2.704 3.872 ( 3.890 0.266 1.929) 4.350 3.901 ( 3.179 0.227 -1.244) 3.422 4.130 ( -0.351 -0.018 6.275) 6.284 4.228 ( 1.899 0.033 -3.863) 4.305 4.697 ( -3.047 0.234 6.569) 7.245 4.791 ( -1.670 0.134 -3.322) 3.721 5.049 ( 4.496 0.029 1.873) 4.870 5.091 ( 5.878 0.019 -2.498) 6.387 5.250 ( -4.025 0.053 4.007) 5.679 5.314 ( -1.749 0.336 2.627) 3.174 5.341 ( -4.434 -0.137 -2.437) 5.061 5.427 ( -1.121 0.449 -6.386) 6.499 6.170 ( -1.072 0.283 3.527) 3.697 6.225 ( -0.765 0.403 -2.450) 2.598 ======================= Grid point 320 (98/129) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.277 0.032 0.463) 0.541 0.920 ( 0.313 -0.125 -0.255) 0.423 1.330 ( -2.431 2.207 4.867) 5.870 1.404 ( -2.110 1.717 -3.199) 4.199 1.496 ( -3.433 -2.503 3.798) 5.698 1.566 ( -2.567 -1.933 -3.103) 4.467 1.738 ( 0.953 -0.486 1.482) 1.828 1.759 ( -0.110 -1.851 -0.590) 1.946 1.894 ( 0.364 0.617 3.265) 3.343 1.899 ( 2.484 1.739 0.469) 3.068 1.916 ( 3.066 1.370 1.888) 3.852 2.028 ( -0.698 -0.228 -7.648) 7.684 2.168 ( 1.055 -0.145 6.444) 6.532 2.277 ( 0.624 -0.151 -5.043) 5.083 2.659 ( 0.134 -0.173 8.667) 8.669 2.839 ( -0.134 0.065 -10.169) 10.170 3.008 ( 0.224 -0.055 3.965) 3.972 3.069 ( 0.106 0.024 -2.507) 2.509 3.357 ( -0.001 -0.001 2.825) 2.825 3.420 ( 0.062 -0.016 -3.949) 3.950 3.719 ( -0.142 -0.011 1.626) 1.633 3.758 ( -0.242 0.003 -2.658) 2.669 3.915 ( -0.292 0.010 1.384) 1.415 3.932 ( -0.222 0.003 -0.426) 0.481 4.125 ( 0.076 0.006 7.532) 7.532 4.254 ( -0.015 -0.007 -6.257) 6.257 4.658 ( -0.114 -0.002 8.022) 8.023 4.771 ( -0.079 0.002 -4.119) 4.120 5.126 ( 0.088 0.006 3.844) 3.845 5.178 ( -0.148 0.034 2.007) 2.013 5.208 ( 1.607 -0.088 -4.428) 4.711 5.220 ( -1.816 0.031 -2.168) 2.828 5.314 ( 0.048 0.014 4.251) 4.252 5.410 ( -0.350 0.010 -5.970) 5.981 6.156 ( -0.196 0.001 3.462) 3.467 6.213 ( -0.304 0.001 -2.660) 2.678 ======================= Grid point 321 (99/129) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.386 0.408 1.416) 1.523 0.941 ( 1.465 0.493 -1.145) 1.923 1.313 ( -0.463 -3.565 5.100) 6.240 1.371 ( -3.328 -3.476 -0.607) 4.851 1.429 ( -3.199 -4.540 1.177) 5.677 1.496 ( -5.484 -3.794 -4.715) 8.167 1.743 ( -0.658 0.467 1.556) 1.753 1.761 ( -0.536 -0.444 0.188) 0.721 1.871 ( -2.022 1.200 1.961) 3.062 1.893 ( -2.995 1.984 -0.508) 3.628 1.940 ( -0.450 2.936 1.882) 3.516 1.965 ( -1.254 2.389 -0.443) 2.734 2.253 ( 5.496 0.865 -0.166) 5.566 2.288 ( 0.833 1.052 -3.080) 3.360 2.641 ( -2.313 0.368 9.444) 9.730 2.833 ( -0.935 -0.057 -10.711) 10.752 2.960 ( -4.952 0.334 3.272) 5.944 3.009 ( -6.029 0.162 -1.910) 6.327 3.396 ( 3.988 0.054 3.163) 5.090 3.467 ( 4.737 0.136 -4.501) 6.535 3.716 ( -0.243 -0.218 1.567) 1.600 3.753 ( -0.387 -0.374 -2.479) 2.536 3.865 ( -3.945 -0.351 1.877) 4.382 3.895 ( -3.272 -0.300 -1.409) 3.575 4.131 ( 0.262 0.045 6.166) 6.171 4.227 ( -2.001 -0.055 -3.829) 4.321 4.691 ( 2.530 -0.321 6.720) 7.188 4.788 ( 1.434 -0.177 -3.470) 3.759 5.048 ( -4.593 -0.038 1.938) 4.985 5.091 ( -6.055 -0.011 -2.488) 6.546 5.248 ( 4.027 -0.094 3.911) 5.615 5.304 ( 1.781 -0.495 1.881) 2.638 5.346 ( 4.289 0.262 -2.097) 4.782 5.414 ( 0.543 -0.669 -5.652) 5.717 6.162 ( 0.709 -0.352 3.192) 3.288 6.214 ( 0.240 -0.558 -2.360) 2.437 ======================= Grid point 322 (100/129) ======================= q-point: (-0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.225 0.102 2.199) 2.212 0.965 ( 1.075 0.190 -2.189) 2.446 1.219 ( -10.236 -4.651 5.615) 12.567 1.310 ( -7.767 -4.962 -3.603) 9.896 1.438 ( 1.355 -5.792 0.272) 5.955 1.475 ( 1.153 -5.765 -3.454) 6.819 1.704 ( -2.929 1.276 1.000) 3.348 1.718 ( -4.498 1.078 -0.663) 4.672 1.779 ( -4.560 -0.583 6.385) 7.868 1.839 ( -1.724 1.318 -0.399) 2.206 1.894 ( -1.841 4.005 1.249) 4.582 1.927 ( -2.137 3.332 -1.864) 4.376 2.297 ( 0.645 1.914 0.807) 2.175 2.335 ( 2.419 1.599 -3.046) 4.205 2.542 ( -7.457 1.126 10.702) 13.093 2.738 ( -11.078 0.247 -8.324) 13.859 2.829 ( -7.167 0.336 2.515) 7.603 2.882 ( -4.167 0.296 -4.708) 6.294 3.505 ( 6.415 0.399 4.089) 7.618 3.592 ( 7.136 0.464 -5.438) 8.984 3.708 ( -0.773 -0.185 1.667) 1.847 3.745 ( -0.723 -0.370 -2.261) 2.403 3.795 ( -2.767 -0.111 1.399) 3.102 3.830 ( -2.769 -0.121 -2.521) 3.747 4.134 ( 0.368 -0.086 5.064) 5.078 4.200 ( -0.567 -0.234 -1.576) 1.691 4.726 ( 0.178 -1.068 6.184) 6.278 4.813 ( 0.526 -0.475 -2.791) 2.880 4.980 ( -2.102 -0.082 0.041) 2.104 4.990 ( -3.870 -0.136 -1.006) 4.001 5.315 ( 1.146 -0.447 4.084) 4.265 5.325 ( 1.825 -0.397 4.873) 5.218 5.417 ( 1.133 -0.862 -4.286) 4.517 5.456 ( 4.458 -0.001 -6.459) 7.848 6.188 ( 1.603 -0.682 2.775) 3.277 6.228 ( 0.794 -1.022 -1.566) 2.032 ======================= Grid point 323 (101/129) ======================= q-point: (-0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -2.043 -0.832 3.052) 3.766 0.977 ( -0.630 -1.278 -3.592) 3.864 1.017 ( -10.927 -1.660 6.793) 12.973 1.145 ( -9.412 -1.475 -6.582) 11.579 1.464 ( -4.018 -2.798 2.108) 5.331 1.520 ( -0.354 -3.199 -3.741) 4.935 1.614 ( -4.005 0.062 1.279) 4.205 1.628 ( -3.539 -0.418 -0.394) 3.585 1.711 ( -2.922 -0.621 7.494) 8.067 1.807 ( -2.099 -0.693 -1.629) 2.746 1.835 ( -2.484 0.974 0.474) 2.709 1.856 ( -2.289 1.131 -1.340) 2.884 2.229 ( -11.737 4.007 7.175) 14.328 2.279 ( -2.279 2.460 1.686) 3.753 2.413 ( -4.893 -0.090 -2.255) 5.388 2.447 ( -15.915 0.016 -4.072) 16.428 2.713 ( -3.395 0.368 4.531) 5.674 2.828 ( -1.576 0.916 -8.495) 8.689 3.584 ( 0.435 0.700 3.431) 3.528 3.648 ( -1.981 0.483 -3.338) 3.911 3.678 ( -2.847 0.398 1.089) 3.074 3.701 ( -4.452 0.660 -1.308) 4.687 3.826 ( 5.607 0.007 -1.261) 5.747 3.832 ( 4.192 0.220 -2.030) 4.663 4.170 ( 3.823 -0.164 3.560) 5.227 4.214 ( 1.949 -0.525 -0.865) 2.196 4.716 ( -1.370 -1.855 6.535) 6.930 4.808 ( -0.982 -0.709 -3.169) 3.392 4.943 ( -0.992 0.010 0.914) 1.349 4.962 ( -0.283 0.059 -1.056) 1.095 5.301 ( -2.181 -1.105 4.439) 5.068 5.366 ( 0.313 -1.455 0.542) 1.584 5.438 ( 1.365 -0.822 0.996) 1.879 5.551 ( 5.019 0.862 -8.047) 9.523 6.232 ( 2.524 -0.883 2.219) 3.474 6.256 ( 1.476 -1.091 -0.320) 1.863 ======================= Grid point 324 (102/129) ======================= q-point: (-0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -11.113 -0.440 6.979) 13.130 0.854 ( -5.709 1.091 3.555) 6.813 0.936 ( -6.714 -0.062 -3.363) 7.509 1.015 ( -1.527 1.910 -6.564) 7.005 1.338 ( -7.416 2.132 3.885) 8.639 1.420 ( -7.459 4.551 -4.349) 9.760 1.555 ( -4.683 -0.495 2.137) 5.171 1.579 ( -2.377 -3.491 -1.907) 4.634 1.672 ( -1.876 -1.031 8.217) 8.491 1.729 ( -6.913 -3.918 5.484) 9.655 1.774 ( -4.376 -0.874 1.578) 4.733 1.879 ( 2.472 -3.245 -1.968) 4.529 2.004 ( -4.847 2.305 2.017) 5.734 2.112 ( -12.326 1.057 -8.045) 14.757 2.226 ( -5.625 0.738 3.085) 6.458 2.286 ( -7.925 0.370 -3.319) 8.600 2.696 ( 1.120 0.626 4.601) 4.776 2.811 ( 0.470 1.406 -8.372) 8.502 3.539 ( -3.432 0.500 1.746) 3.882 3.566 ( -6.905 0.525 -0.291) 6.931 3.575 ( -6.260 0.826 -1.655) 6.527 3.583 ( -5.728 1.058 -2.082) 6.186 3.917 ( 2.778 -0.273 0.989) 2.962 3.939 ( 5.068 0.012 -1.624) 5.321 4.274 ( 4.824 -1.093 1.826) 5.273 4.300 ( 7.558 0.127 -0.837) 7.606 4.715 ( 0.650 -2.238 6.440) 6.848 4.801 ( 0.314 -0.685 -2.971) 3.065 4.935 ( 0.052 0.419 1.521) 1.579 4.957 ( -0.126 0.498 -0.779) 0.933 5.240 ( -4.793 -1.417 4.869) 6.978 5.335 ( -4.739 -3.708 -5.123) 7.903 5.485 ( 2.880 0.377 6.674) 7.279 5.637 ( 4.050 1.287 -9.321) 10.244 6.293 ( 2.615 -0.826 1.455) 3.105 6.298 ( 2.731 -0.760 1.121) 3.049 ======================= Grid point 325 (103/129) ======================= q-point: (-0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -7.675 4.678 9.054) 12.758 0.728 ( -5.228 2.013 -1.758) 5.872 0.785 ( -6.051 4.689 5.756) 9.578 0.990 ( -1.058 2.157 -10.766) 11.031 1.166 ( -8.267 2.844 5.783) 10.482 1.251 ( -6.150 1.988 -3.507) 7.354 1.481 ( -2.452 -0.486 8.737) 9.087 1.519 ( -4.722 -1.983 -1.149) 5.249 1.563 ( -7.864 -1.783 12.455) 14.838 1.670 ( 0.568 -0.759 5.204) 5.290 1.729 ( -0.683 -0.414 -3.145) 3.245 1.916 ( -2.097 -0.843 -14.507) 14.682 1.974 ( -0.137 -1.831 1.271) 2.234 2.000 ( 1.619 -1.467 -1.149) 2.469 2.132 ( -3.342 -0.810 -0.289) 3.451 2.141 ( -5.599 -0.356 -1.167) 5.730 2.724 ( 1.817 0.847 3.700) 4.208 2.824 ( 1.347 1.636 -7.679) 7.966 3.401 ( -7.573 0.446 0.436) 7.598 3.422 ( -8.195 0.544 -2.273) 8.522 3.474 ( -2.689 0.161 0.831) 2.819 3.494 ( -3.328 0.267 -1.268) 3.571 3.946 ( 0.421 -0.208 2.597) 2.640 4.001 ( 1.265 -0.389 -3.553) 3.791 4.378 ( 4.543 -0.901 4.683) 6.586 4.449 ( 6.171 -0.621 -2.857) 6.829 4.786 ( 5.689 -3.044 5.153) 8.257 4.842 ( 3.804 -0.752 -1.307) 4.092 4.937 ( 0.509 0.838 1.283) 1.615 4.952 ( 0.017 0.918 -0.238) 0.949 5.126 ( -7.335 -1.271 4.233) 8.564 5.215 ( -9.614 -4.085 -5.369) 11.745 5.533 ( 1.922 0.578 7.332) 7.602 5.692 ( 2.188 1.371 -9.905) 10.236 6.336 ( 1.614 -0.223 2.780) 3.222 6.367 ( 3.055 -0.902 -0.373) 3.207 ======================= Grid point 326 (104/129) ======================= q-point: (-0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -0.000 6.897 10.962) 12.952 0.660 ( -0.000 2.973 -10.426) 10.842 0.693 ( -0.000 3.513 16.113) 16.492 0.960 ( -0.000 2.301 -12.917) 13.120 1.052 ( -0.000 2.306 11.219) 11.454 1.189 ( -0.000 0.149 -5.250) 5.252 1.468 ( 0.000 -1.093 0.425) 1.173 1.473 ( 0.000 -1.407 -0.194) 1.420 1.475 ( -0.000 0.220 20.126) 20.128 1.690 ( 0.000 -1.377 4.933) 5.122 1.728 ( 0.000 -0.007 -4.628) 4.628 1.896 ( -0.000 0.276 -16.131) 16.134 1.977 ( 0.000 -0.348 2.584) 2.607 2.023 ( 0.000 -0.081 -2.379) 2.380 2.094 ( 0.000 -2.776 1.303) 3.067 2.122 ( 0.000 -1.930 -1.770) 2.619 2.744 ( -0.000 0.614 2.574) 2.646 2.833 ( -0.000 1.450 -7.495) 7.634 3.315 ( -0.000 0.157 0.214) 0.265 3.316 ( -0.000 0.165 0.078) 0.183 3.446 ( -0.000 0.038 0.567) 0.568 3.458 ( -0.000 0.046 -0.726) 0.727 3.949 ( 0.000 -0.103 2.837) 2.839 4.011 ( 0.000 -0.385 -4.125) 4.143 4.430 ( 0.000 -0.412 5.506) 5.521 4.518 ( 0.000 -0.846 -4.050) 4.137 4.917 ( 0.000 -1.001 2.152) 2.373 4.933 ( 0.000 -3.749 1.993) 4.246 4.955 ( -0.000 0.057 2.480) 2.481 4.995 ( -0.000 0.052 0.424) 0.427 5.004 ( -0.000 0.053 -0.528) 0.530 5.021 ( 0.000 -1.928 -2.969) 3.540 5.549 ( -0.000 0.455 7.205) 7.219 5.707 ( -0.000 1.135 -9.807) 9.873 6.353 ( 0.000 -0.067 3.671) 3.672 6.407 ( 0.000 -0.902 -2.136) 2.319 ======================= Grid point 329 (105/129) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.490 -0.000 1.853) 1.916 0.961 ( -1.729 -0.000 -2.390) 2.950 1.338 ( 11.285 0.000 4.908) 12.306 1.425 ( 10.578 0.000 -3.980) 11.302 1.578 ( 2.038 0.000 -0.546) 2.110 1.590 ( 2.947 0.000 -1.868) 3.489 1.700 ( -2.051 -0.000 0.288) 2.071 1.709 ( -1.588 -0.000 -0.614) 1.702 1.750 ( -0.154 -0.000 0.058) 0.164 1.751 ( 1.312 0.000 0.034) 1.313 1.808 ( 5.224 0.000 6.723) 8.514 1.878 ( 1.480 0.000 -0.486) 1.558 2.252 ( 0.103 0.000 0.990) 0.995 2.293 ( -0.347 -0.000 -2.510) 2.533 2.525 ( 7.069 0.000 10.974) 13.054 2.734 ( 11.074 0.000 -9.255) 14.432 2.822 ( 7.101 0.000 2.807) 7.636 2.877 ( 4.644 0.000 -4.418) 6.410 3.496 ( -5.908 -0.000 4.114) 7.199 3.583 ( -6.743 -0.000 -5.245) 8.542 3.712 ( 0.941 0.000 1.832) 2.059 3.752 ( 0.962 0.000 -2.432) 2.615 3.797 ( 3.301 0.000 1.457) 3.608 3.832 ( 3.238 0.000 -2.483) 4.080 4.136 ( -0.514 -0.000 5.299) 5.324 4.204 ( 0.335 0.000 -1.506) 1.543 4.748 ( -1.072 -0.000 5.411) 5.516 4.822 ( -0.862 -0.000 -2.298) 2.454 4.982 ( 2.059 0.000 -0.034) 2.059 4.992 ( 3.939 0.000 -1.109) 4.092 5.322 ( -3.305 -0.000 5.210) 6.170 5.332 ( -0.203 -0.000 5.083) 5.087 5.438 ( -4.898 -0.000 -5.814) 7.602 5.454 ( -0.893 -0.000 -6.798) 6.856 6.203 ( -1.914 -0.000 3.320) 3.832 6.248 ( -1.116 -0.000 -1.661) 2.001 ======================= Grid point 330 (106/129) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.326 -0.060 0.927) 0.985 0.929 ( -1.300 -0.110 -1.159) 1.746 1.458 ( -0.405 2.416 5.077) 5.637 1.512 ( -2.790 2.986 0.232) 4.093 1.551 ( -4.110 1.964 -0.725) 4.612 1.573 ( 0.178 0.163 -2.853) 2.863 1.682 ( 1.888 -1.771 0.993) 2.772 1.706 ( 1.460 -2.977 -1.464) 3.625 1.823 ( 5.038 0.032 0.240) 5.044 1.826 ( 5.135 -0.486 -0.080) 5.159 1.895 ( 0.333 -0.243 4.513) 4.532 1.939 ( 7.158 -0.034 0.405) 7.170 2.225 ( -5.031 -0.374 -0.930) 5.130 2.257 ( 0.461 -0.385 -3.341) 3.394 2.629 ( 2.987 -0.145 10.517) 10.934 2.837 ( 1.240 0.050 -11.327) 11.395 2.950 ( 5.125 -0.108 3.803) 6.383 3.005 ( 6.133 -0.032 -2.126) 6.491 3.395 ( -3.770 -0.015 3.213) 4.954 3.463 ( -4.474 -0.048 -4.129) 6.088 3.721 ( 0.104 0.050 1.736) 1.740 3.762 ( 0.139 0.095 -2.745) 2.750 3.874 ( 3.880 0.098 1.943) 4.340 3.903 ( 3.155 0.084 -1.198) 3.375 4.130 ( -0.377 -0.005 6.297) 6.308 4.228 ( 1.871 0.012 -3.868) 4.297 4.699 ( -3.188 0.086 6.530) 7.267 4.792 ( -1.734 0.049 -3.283) 3.713 5.049 ( 4.470 0.011 1.856) 4.840 5.091 ( 5.833 0.008 -2.504) 6.348 5.251 ( -4.027 0.018 4.033) 5.699 5.316 ( -1.688 0.119 2.947) 3.398 5.340 ( -4.543 -0.045 -2.663) 5.266 5.430 ( -1.248 0.161 -6.563) 6.683 6.172 ( -1.179 0.106 3.609) 3.798 6.228 ( -0.903 0.147 -2.467) 2.631 ======================= Grid point 331 (107/129) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.401 0.093 0.315) 0.518 0.918 ( 0.590 -0.184 -0.126) 0.631 1.362 ( -4.323 3.809 4.875) 7.547 1.427 ( -3.765 2.251 -2.217) 4.915 1.461 ( -5.689 -3.713 3.359) 7.579 1.538 ( -4.119 -2.944 -4.081) 6.503 1.733 ( 1.707 -0.326 1.056) 2.034 1.742 ( 0.873 -1.267 0.371) 1.582 1.894 ( -0.195 -0.023 5.346) 5.349 1.923 ( 4.567 2.008 0.159) 4.992 1.931 ( 4.610 1.179 0.144) 4.761 2.025 ( -1.465 -0.315 -7.713) 7.858 2.166 ( 1.884 -0.153 6.375) 6.650 2.275 ( 1.099 -0.156 -5.084) 5.204 2.657 ( 0.226 -0.173 8.792) 8.796 2.840 ( -0.234 0.065 -10.422) 10.425 3.007 ( 0.391 -0.055 4.143) 4.162 3.069 ( 0.182 0.023 -2.510) 2.517 3.357 ( -0.002 -0.001 2.822) 2.822 3.420 ( 0.108 -0.016 -3.934) 3.936 3.719 ( -0.246 -0.011 1.629) 1.647 3.758 ( -0.419 0.003 -2.673) 2.706 3.915 ( -0.506 0.010 1.385) 1.475 3.933 ( -0.385 0.003 -0.417) 0.568 4.125 ( 0.132 0.006 7.518) 7.519 4.254 ( -0.026 -0.007 -6.252) 6.252 4.658 ( -0.197 -0.002 8.026) 8.028 4.771 ( -0.136 0.002 -4.121) 4.123 5.126 ( 0.153 0.006 3.846) 3.849 5.179 ( -0.277 0.036 2.094) 2.113 5.207 ( 2.536 -0.085 -4.382) 5.063 5.221 ( -2.877 0.026 -2.295) 3.680 5.314 ( 0.082 0.014 4.242) 4.243 5.410 ( -0.605 0.010 -5.971) 6.001 6.156 ( -0.340 0.001 3.461) 3.478 6.213 ( -0.526 0.001 -2.660) 2.711 ======================= Grid point 332 (108/129) ======================= q-point: (-0.58 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.493 0.349 1.577) 1.689 0.946 ( 1.648 0.380 -1.093) 2.014 1.286 ( -3.245 -1.507 5.699) 6.729 1.340 ( -5.744 -2.456 0.473) 6.265 1.386 ( -2.484 -3.275 0.204) 4.115 1.458 ( -5.221 -3.241 -5.585) 8.304 1.746 ( -0.346 0.234 1.479) 1.537 1.756 ( -0.083 -0.459 0.737) 0.872 1.879 ( -1.465 0.483 2.392) 2.846 1.905 ( -6.079 0.506 -0.308) 6.108 1.972 ( 0.643 2.881 0.956) 3.103 1.990 ( 0.785 1.972 -0.679) 2.228 2.261 ( 5.619 0.543 0.076) 5.645 2.298 ( 1.297 0.699 -3.056) 3.393 2.644 ( -1.891 0.216 9.134) 9.330 2.833 ( -0.850 -0.012 -10.732) 10.765 2.963 ( -4.826 0.234 3.266) 5.832 3.010 ( -6.009 0.127 -1.820) 6.280 3.397 ( 4.065 0.038 3.137) 5.135 3.468 ( 4.834 0.087 -4.616) 6.684 3.714 ( -0.293 -0.168 1.502) 1.540 3.750 ( -0.493 -0.279 -2.393) 2.460 3.862 ( -3.978 -0.253 1.854) 4.396 3.892 ( -3.315 -0.216 -1.479) 3.637 4.132 ( 0.226 0.040 6.101) 6.105 4.227 ( -2.049 -0.044 -3.806) 4.322 4.688 ( 2.293 -0.236 6.795) 7.175 4.786 ( 1.325 -0.128 -3.540) 3.782 5.048 ( -4.639 -0.027 1.971) 5.040 5.091 ( -6.144 -0.002 -2.492) 6.630 5.248 ( 4.036 -0.076 3.867) 5.590 5.300 ( 1.729 -0.371 1.674) 2.435 5.348 ( 4.362 0.226 -2.123) 4.857 5.408 ( 0.181 -0.521 -5.257) 5.286 6.159 ( 0.562 -0.245 3.020) 3.081 6.208 ( -0.012 -0.413 -2.305) 2.342 ======================= Grid point 333 (109/129) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.305 -0.019 2.422) 2.442 0.967 ( 0.515 0.176 -2.111) 2.180 1.176 ( -8.703 -3.243 5.906) 11.007 1.261 ( -6.106 -4.187 -2.429) 7.792 1.384 ( 0.214 -4.261 -0.524) 4.299 1.418 ( 0.023 -4.753 -3.898) 6.147 1.716 ( -2.402 1.019 0.807) 2.731 1.727 ( -3.973 0.592 -0.535) 4.052 1.773 ( -5.050 -0.605 6.860) 8.540 1.847 ( -2.092 0.348 -1.025) 2.355 1.935 ( -2.496 3.540 0.966) 4.438 1.959 ( -2.730 2.613 -1.510) 4.070 2.315 ( 0.804 1.427 0.576) 1.736 2.349 ( 3.013 0.987 -3.005) 4.368 2.555 ( -7.329 1.195 10.243) 12.652 2.741 ( -11.050 0.250 -7.765) 13.508 2.832 ( -7.250 0.299 2.373) 7.635 2.885 ( -3.875 0.283 -4.871) 6.231 3.509 ( 6.659 0.338 4.070) 7.812 3.597 ( 7.326 0.385 -5.524) 9.184 3.706 ( -0.680 -0.168 1.575) 1.724 3.741 ( -0.587 -0.333 -2.180) 2.282 3.793 ( -2.504 -0.100 1.373) 2.857 3.829 ( -2.542 -0.104 -2.545) 3.599 4.133 ( 0.301 -0.058 4.915) 4.924 4.197 ( -0.716 -0.224 -1.584) 1.753 4.715 ( -0.278 -0.923 6.592) 6.662 4.808 ( 0.368 -0.403 -3.035) 3.084 4.979 ( -2.078 -0.057 0.051) 2.079 4.988 ( -3.891 -0.135 -0.936) 4.004 5.310 ( 0.195 -0.444 3.638) 3.670 5.321 ( 2.393 -0.381 4.532) 5.139 5.409 ( 0.439 -0.665 -3.402) 3.494 5.456 ( 5.158 -0.025 -6.284) 8.130 6.181 ( 1.495 -0.527 2.433) 2.903 6.218 ( 0.624 -0.908 -1.457) 1.826 ======================= Grid point 334 (110/129) ======================= q-point: (-0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.717 -2.038 3.107) 5.256 0.960 ( -2.087 -1.820 -3.462) 4.433 1.016 ( -6.944 1.319 6.606) 9.675 1.137 ( -6.524 -0.200 -5.937) 8.823 1.417 ( -1.401 -5.641 1.583) 6.024 1.467 ( 1.222 -5.901 -3.474) 6.955 1.619 ( -4.728 0.412 3.627) 5.973 1.640 ( -4.361 2.144 -0.310) 4.869 1.706 ( -3.042 -0.307 5.730) 6.494 1.800 ( -3.268 -0.653 -2.752) 4.322 1.850 ( -4.147 1.699 0.964) 4.584 1.870 ( -4.113 1.397 -1.156) 4.495 2.269 ( -11.175 3.390 6.039) 13.146 2.302 ( -2.614 1.963 2.050) 3.859 2.411 ( -4.862 -0.145 -2.299) 5.381 2.448 ( -16.110 0.049 -3.763) 16.544 2.717 ( -3.287 0.392 4.758) 5.796 2.838 ( -1.242 0.927 -8.752) 8.888 3.591 ( 0.386 0.651 3.384) 3.468 3.652 ( -2.047 0.419 -3.108) 3.745 3.682 ( -2.260 0.416 1.237) 2.610 3.708 ( -3.867 0.719 -1.509) 4.213 3.826 ( 5.611 0.016 -1.093) 5.717 3.834 ( 4.153 0.202 -2.080) 4.649 4.168 ( 3.856 -0.080 3.132) 4.968 4.208 ( 1.729 -0.667 -0.831) 2.031 4.696 ( -1.798 -1.898 7.557) 7.996 4.801 ( -1.051 -0.684 -3.589) 3.802 4.943 ( -0.817 0.010 0.997) 1.289 4.963 ( -0.120 0.062 -1.031) 1.040 5.289 ( -2.457 -1.112 3.833) 4.686 5.348 ( -1.182 -1.778 -0.890) 2.313 5.432 ( 2.277 -0.301 3.725) 4.376 5.559 ( 5.292 0.665 -8.256) 9.829 6.224 ( 2.488 -0.739 1.875) 3.202 6.244 ( 1.548 -1.112 -0.265) 1.925 ======================= Grid point 335 (111/129) ======================= q-point: (-0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -7.745 0.473 5.711) 9.635 0.864 ( -6.034 0.442 -0.874) 6.113 0.942 ( -2.957 1.614 1.716) 3.781 1.042 ( -1.769 3.052 -5.718) 6.719 1.353 ( -6.104 0.074 5.282) 8.072 1.461 ( -5.808 2.170 -6.125) 8.715 1.540 ( -2.946 -2.770 -0.102) 4.045 1.550 ( -4.340 -0.498 -0.833) 4.448 1.655 ( -3.328 -1.987 10.992) 11.655 1.696 ( -6.135 -2.071 3.745) 7.480 1.768 ( -3.813 -0.200 0.595) 3.864 1.849 ( 1.244 -2.371 -2.380) 3.583 2.025 ( -7.892 1.660 2.379) 8.408 2.121 ( -13.061 0.714 -6.650) 14.674 2.233 ( -5.655 0.603 2.708) 6.299 2.290 ( -7.970 0.268 -3.238) 8.607 2.703 ( 1.347 0.692 5.154) 5.372 2.827 ( 0.767 1.531 -8.612) 8.780 3.545 ( -3.533 0.519 1.750) 3.977 3.572 ( -6.195 0.491 -0.556) 6.239 3.586 ( -6.926 1.111 -1.188) 7.115 3.595 ( -5.859 1.135 -1.963) 6.282 3.914 ( 2.708 -0.256 1.074) 2.925 3.939 ( 4.804 -0.009 -1.850) 5.148 4.261 ( 4.353 -1.302 2.677) 5.273 4.301 ( 7.630 0.090 -1.438) 7.765 4.688 ( 0.285 -2.648 7.996) 8.428 4.793 ( 0.283 -0.783 -3.465) 3.563 4.940 ( 0.373 0.524 1.550) 1.678 4.963 ( 0.216 0.572 -0.811) 1.015 5.223 ( -4.973 -1.606 3.952) 6.552 5.295 ( -5.541 -3.753 -3.535) 7.569 5.490 ( 3.156 0.454 7.325) 7.988 5.650 ( 4.209 1.186 -9.780) 10.713 6.285 ( 2.988 -0.742 1.308) 3.345 6.290 ( 2.687 -0.800 0.987) 2.972 ======================= Grid point 336 (112/129) ======================= q-point: (-0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -4.239 6.526 6.989) 10.460 0.753 ( -3.779 2.588 -2.506) 5.221 0.842 ( -4.580 5.882 6.548) 9.922 1.018 ( 0.071 3.226 -8.972) 9.534 1.201 ( -7.359 3.481 5.014) 9.561 1.280 ( -8.018 3.583 -2.966) 9.269 1.471 ( -3.075 -1.499 3.610) 4.974 1.492 ( -4.310 -3.097 -1.181) 5.437 1.542 ( -6.537 -1.971 16.224) 17.602 1.660 ( -0.060 -1.195 4.542) 4.697 1.724 ( -0.607 -0.437 -2.438) 2.550 1.899 ( 0.722 -2.299 -9.823) 10.114 1.957 ( -2.039 -1.109 -2.223) 3.214 1.981 ( 1.119 -2.142 -1.829) 3.031 2.121 ( -5.230 -1.175 -0.085) 5.361 2.136 ( -6.593 -0.506 -1.551) 6.792 2.735 ( 1.931 1.066 4.428) 4.947 2.844 ( 1.576 2.009 -7.790) 8.197 3.407 ( -7.796 0.552 0.568) 7.836 3.428 ( -8.509 0.592 -2.143) 8.795 3.476 ( -2.799 0.237 0.907) 2.952 3.497 ( -3.571 0.408 -1.381) 3.851 3.944 ( 0.547 -0.127 2.447) 2.511 3.996 ( 1.109 -0.464 -3.481) 3.682 4.364 ( 4.536 -1.743 5.865) 7.617 4.443 ( 5.718 -0.382 -2.487) 6.247 4.748 ( 4.265 -3.910 7.238) 9.266 4.832 ( 3.367 -1.157 -2.042) 4.104 4.947 ( 0.818 1.087 1.214) 1.823 4.964 ( 0.282 1.169 -0.360) 1.255 5.111 ( -7.110 -1.528 3.211) 7.950 5.170 ( -9.089 -4.143 -2.966) 10.420 5.540 ( 1.994 0.723 7.722) 8.008 5.707 ( 2.238 1.451 -10.485) 10.819 6.334 ( 1.852 -0.124 2.252) 2.919 6.357 ( 2.975 -0.882 0.030) 3.103 ======================= Grid point 337 (113/129) ======================= q-point: (-0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 9.890 7.549) 12.442 0.701 ( -0.000 4.547 -8.319) 9.481 0.745 ( -0.000 6.133 14.859) 16.075 0.994 ( -0.000 4.225 -12.179) 12.891 1.088 ( -0.000 4.433 9.272) 10.277 1.192 ( -0.000 0.570 -3.299) 3.348 1.451 ( 0.000 -2.321 0.054) 2.322 1.452 ( 0.000 -2.575 -0.047) 2.576 1.478 ( -0.000 0.313 19.563) 19.566 1.673 ( 0.000 -1.872 4.832) 5.182 1.726 ( 0.000 -0.330 -4.399) 4.411 1.898 ( -0.000 0.101 -15.944) 15.944 1.972 ( 0.000 -0.595 2.840) 2.901 2.022 ( 0.000 -0.146 -2.547) 2.551 2.055 ( 0.000 -4.365 1.452) 4.600 2.092 ( 0.000 -3.732 -2.587) 4.541 2.753 ( -0.000 1.033 3.442) 3.594 2.853 ( -0.000 2.189 -7.641) 7.948 3.317 ( -0.000 0.275 0.221) 0.353 3.319 ( -0.000 0.288 0.075) 0.297 3.446 ( -0.000 0.063 0.575) 0.579 3.459 ( -0.000 0.077 -0.730) 0.734 3.948 ( 0.000 -0.034 2.681) 2.681 4.006 ( 0.000 -0.561 -3.853) 3.894 4.422 ( 0.000 -1.219 6.122) 6.242 4.507 ( 0.000 -1.064 -2.899) 3.088 4.866 ( 0.000 -7.398 6.604) 9.917 4.905 ( 0.000 -1.783 1.431) 2.286 4.965 ( -0.000 1.280 0.875) 1.551 4.995 ( -0.000 0.089 0.417) 0.426 5.002 ( 0.000 -1.318 -1.945) 2.349 5.004 ( -0.000 0.092 -0.537) 0.545 5.556 ( -0.000 0.740 7.560) 7.596 5.722 ( -0.000 1.516 -10.485) 10.594 6.353 ( -0.000 0.043 3.095) 3.095 6.396 ( 0.000 -1.083 -1.335) 1.719 ======================= Grid point 342 (114/129) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.018 -0.000 0.188) 0.189 0.916 ( 1.146 0.000 -0.008) 1.146 1.399 ( -4.962 -0.000 6.457) 8.143 1.417 ( -5.418 -0.000 1.664) 5.667 1.451 ( -5.803 -0.000 -1.227) 5.932 1.517 ( -4.233 -0.000 -5.139) 6.658 1.732 ( 2.032 0.000 0.801) 2.184 1.735 ( 1.273 0.000 0.808) 1.508 1.894 ( -0.155 -0.000 5.797) 5.800 1.935 ( 5.050 0.000 0.252) 5.056 1.937 ( 5.106 0.000 -0.280) 5.114 2.023 ( -1.917 -0.000 -7.798) 8.030 2.165 ( 2.210 0.000 6.338) 6.713 2.274 ( 1.280 0.000 -5.107) 5.265 2.656 ( 0.257 0.000 8.855) 8.858 2.841 ( -0.271 -0.000 -10.549) 10.552 3.007 ( 0.453 0.000 4.232) 4.257 3.069 ( 0.210 0.000 -2.512) 2.521 3.357 ( -0.003 -0.000 2.821) 2.821 3.419 ( 0.124 0.000 -3.927) 3.929 3.719 ( -0.284 -0.000 1.630) 1.655 3.758 ( -0.484 -0.000 -2.681) 2.725 3.915 ( -0.584 -0.000 1.386) 1.504 3.933 ( -0.445 -0.000 -0.413) 0.607 4.125 ( 0.153 0.000 7.511) 7.512 4.254 ( -0.031 -0.000 -6.250) 6.250 4.658 ( -0.228 -0.000 8.027) 8.031 4.771 ( -0.157 -0.000 -4.121) 4.124 5.126 ( 0.177 0.000 3.847) 3.851 5.179 ( -0.333 -0.000 2.142) 2.168 5.207 ( 2.815 0.000 -4.374) 5.202 5.221 ( -3.196 -0.000 -2.348) 3.966 5.314 ( 0.094 0.000 4.238) 4.239 5.410 ( -0.698 -0.000 -5.971) 6.012 6.156 ( -0.392 -0.000 3.461) 3.484 6.213 ( -0.607 -0.000 -2.660) 2.728 ======================= Grid point 343 (115/129) ======================= q-point: (-0.67 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.601 0.138 1.666) 1.777 0.949 ( 1.797 0.142 -1.052) 2.087 1.279 ( -6.370 0.010 6.615) 9.183 1.318 ( -5.710 -1.424 1.488) 6.070 1.364 ( -2.490 -0.936 -1.062) 2.864 1.433 ( -4.434 -1.360 -6.327) 7.845 1.748 ( -0.009 0.217 1.552) 1.567 1.752 ( 0.018 -0.315 0.864) 0.920 1.882 ( -1.116 0.135 2.501) 2.742 1.907 ( -7.229 0.090 -0.187) 7.232 1.996 ( 1.137 1.485 0.203) 1.881 2.002 ( 1.174 0.347 -0.400) 1.288 2.264 ( 5.672 0.182 0.209) 5.679 2.303 ( 1.559 0.243 -3.057) 3.440 2.645 ( -1.601 0.067 8.976) 9.118 2.833 ( -0.807 0.001 -10.795) 10.825 2.964 ( -4.737 0.084 3.297) 5.772 3.011 ( -6.002 0.048 -1.764) 6.256 3.397 ( 4.109 0.014 3.120) 5.159 3.469 ( 4.889 0.029 -4.677) 6.766 3.713 ( -0.323 -0.063 1.464) 1.501 3.748 ( -0.558 -0.103 -2.348) 2.415 3.860 ( -3.999 -0.091 1.842) 4.403 3.891 ( -3.340 -0.078 -1.519) 3.670 4.132 ( 0.207 0.016 6.059) 6.063 4.226 ( -2.076 -0.017 -3.790) 4.321 4.686 ( 2.158 -0.087 6.839) 7.172 4.785 ( 1.263 -0.047 -3.581) 3.797 5.047 ( -4.666 -0.010 1.990) 5.073 5.091 ( -6.198 0.000 -2.498) 6.682 5.247 ( 4.044 -0.030 3.841) 5.577 5.297 ( 1.686 -0.137 1.578) 2.313 5.350 ( 4.463 0.093 -2.183) 4.969 5.404 ( -0.080 -0.200 -5.005) 5.010 6.157 ( 0.485 -0.087 2.915) 2.956 6.205 ( -0.161 -0.152 -2.268) 2.279 ======================= Grid point 344 (116/129) ======================= q-point: (-0.58 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -1.023 -0.102 2.665) 2.856 0.969 ( -0.015 0.132 -2.132) 2.137 1.152 ( -6.788 -1.490 6.096) 9.244 1.224 ( -5.176 -2.540 -1.175) 5.884 1.350 ( -0.151 -2.086 -1.349) 2.489 1.378 ( -1.494 -2.786 -4.346) 5.374 1.725 ( -2.155 0.675 0.385) 2.291 1.730 ( -3.215 0.153 -0.399) 3.244 1.767 ( -5.633 -0.408 7.331) 9.254 1.849 ( -2.269 0.075 -1.374) 2.654 1.966 ( -2.941 2.289 0.447) 3.753 1.979 ( -3.057 1.114 -0.899) 3.376 2.326 ( 0.859 0.734 0.357) 1.185 2.356 ( 3.265 0.418 -2.865) 4.364 2.566 ( -7.088 0.775 9.783) 12.106 2.743 ( -11.015 0.159 -7.318) 13.225 2.835 ( -7.335 0.175 2.273) 7.681 2.888 ( -3.639 0.175 -4.998) 6.185 3.511 ( 6.834 0.191 4.054) 7.948 3.600 ( 7.463 0.215 -5.581) 9.321 3.705 ( -0.608 -0.100 1.504) 1.625 3.738 ( -0.479 -0.198 -2.123) 2.186 3.793 ( -2.313 -0.060 1.356) 2.682 3.828 ( -2.380 -0.059 -2.564) 3.499 4.133 ( 0.258 -0.025 4.790) 4.797 4.195 ( -0.844 -0.140 -1.576) 1.793 4.707 ( -0.616 -0.532 6.899) 6.947 4.805 ( 0.257 -0.229 -3.212) 3.231 4.979 ( -2.024 -0.024 0.042) 2.024 4.987 ( -3.946 -0.088 -0.873) 4.042 5.306 ( -0.376 -0.277 3.365) 3.397 5.317 ( 2.620 -0.241 4.185) 4.944 5.403 ( 0.112 -0.354 -2.708) 2.733 5.456 ( 5.552 -0.018 -6.159) 8.292 6.177 ( 1.444 -0.271 2.141) 2.597 6.210 ( 0.486 -0.540 -1.340) 1.524 ======================= Grid point 345 (117/129) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -4.244 -1.657 3.218) 5.578 0.942 ( -3.136 -1.532 -3.518) 4.956 1.040 ( -3.822 2.903 5.934) 7.632 1.137 ( -4.006 0.056 -4.004) 5.664 1.359 ( -1.132 -4.822 0.728) 5.007 1.406 ( 1.175 -5.372 -3.701) 6.628 1.623 ( -5.191 0.258 6.075) 7.995 1.662 ( -3.662 1.852 -0.502) 4.134 1.703 ( -2.940 -0.439 4.139) 5.096 1.794 ( -3.803 -0.500 -3.472) 5.174 1.869 ( -5.197 1.731 0.803) 5.537 1.883 ( -5.250 1.074 -0.834) 5.424 2.299 ( -10.263 2.358 5.043) 11.676 2.319 ( -3.566 1.067 2.484) 4.475 2.410 ( -4.684 -0.140 -2.343) 5.239 2.448 ( -16.501 0.049 -3.483) 16.864 2.721 ( -3.190 0.302 4.963) 5.908 2.847 ( -0.988 0.683 -8.952) 9.032 3.597 ( 0.318 0.445 3.331) 3.376 3.656 ( -2.067 0.271 -2.925) 3.592 3.686 ( -1.745 0.316 1.382) 2.249 3.715 ( -3.370 0.559 -1.699) 3.815 3.826 ( 5.594 0.014 -0.960) 5.676 3.836 ( 4.128 0.140 -2.106) 4.637 4.168 ( 4.006 0.051 2.614) 4.784 4.200 ( 1.386 -0.641 -0.677) 1.671 4.678 ( -2.192 -1.412 8.512) 8.902 4.794 ( -1.109 -0.485 -3.964) 4.145 4.943 ( -0.660 0.007 1.069) 1.256 4.963 ( 0.033 0.049 -1.011) 1.012 5.278 ( -2.698 -0.825 3.369) 4.394 5.331 ( -2.164 -1.376 -1.344) 2.896 5.430 ( 2.815 -0.066 5.125) 5.848 5.565 ( 5.520 0.416 -8.358) 10.025 6.218 ( 2.498 -0.418 1.477) 2.932 6.233 ( 1.615 -0.864 -0.115) 1.835 ======================= Grid point 346 (118/129) ======================= q-point: (-0.42 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -4.577 0.919 3.832) 6.040 0.862 ( -5.001 -0.615 -3.749) 6.280 0.974 ( -1.477 4.486 5.564) 7.298 1.077 ( -1.074 3.401 -4.255) 5.552 1.334 ( -4.067 -3.516 4.834) 7.230 1.441 ( -1.686 -4.913 -6.558) 8.366 1.533 ( -4.656 0.127 3.367) 5.748 1.560 ( -5.233 2.839 -0.721) 5.997 1.639 ( -5.324 -1.024 7.674) 9.396 1.680 ( -5.445 -1.293 1.647) 5.834 1.770 ( -4.040 0.433 1.191) 4.234 1.830 ( 0.109 -1.287 -2.216) 2.565 2.039 ( -10.236 0.990 2.690) 10.630 2.127 ( -13.515 0.436 -5.558) 14.619 2.238 ( -5.958 0.331 2.366) 6.419 2.292 ( -8.051 0.085 -3.206) 8.667 2.710 ( 1.530 0.570 5.684) 5.914 2.842 ( 1.013 1.258 -8.833) 8.979 3.550 ( -3.618 0.425 1.764) 4.047 3.577 ( -6.005 0.437 -0.638) 6.055 3.597 ( -7.106 1.017 -1.011) 7.250 3.606 ( -6.065 0.834 -1.807) 6.384 3.912 ( 2.706 -0.166 1.127) 2.936 3.939 ( 4.564 -0.013 -2.042) 5.000 4.248 ( 3.748 -1.212 3.628) 5.356 4.302 ( 7.833 0.057 -2.114) 8.114 4.662 ( -0.034 -2.314 9.626) 9.900 4.785 ( 0.232 -0.668 -3.973) 4.035 4.946 ( 0.724 0.498 1.570) 1.799 4.969 ( 0.543 0.500 -0.823) 1.106 5.207 ( -5.111 -1.378 3.145) 6.157 5.259 ( -6.033 -2.895 -2.318) 7.082 5.494 ( 3.342 0.381 7.796) 8.491 5.661 ( 4.342 0.873 -10.047) 10.980 6.278 ( 3.250 -0.482 1.121) 3.471 6.282 ( 2.844 -0.638 0.912) 3.054 ======================= Grid point 347 (119/129) ======================= q-point: (-0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -1.506 6.280 3.952) 7.572 0.780 ( -2.349 2.277 -2.680) 4.230 0.906 ( -2.950 6.211 7.742) 10.355 1.059 ( 1.063 4.568 -6.681) 8.163 1.233 ( -5.702 2.209 4.801) 7.774 1.321 ( -8.790 3.521 -3.255) 10.013 1.449 ( -4.368 -2.543 0.163) 5.057 1.458 ( -4.310 -2.758 -0.705) 5.165 1.525 ( -4.861 -1.301 17.150) 17.874 1.644 ( -0.704 -1.889 2.761) 3.419 1.721 ( -0.600 0.084 -0.252) 0.656 1.871 ( 2.210 -2.726 -4.920) 6.043 1.949 ( -2.714 -0.872 -4.648) 5.452 1.957 ( -0.495 -2.021 -3.528) 4.096 2.108 ( -6.753 -1.172 0.154) 6.856 2.130 ( -7.495 -0.581 -1.915) 7.757 2.746 ( 2.040 0.956 5.206) 5.673 2.865 ( 1.738 1.798 -7.896) 8.282 3.412 ( -8.007 0.481 0.668) 8.049 3.433 ( -8.809 0.416 -1.943) 9.030 3.479 ( -2.956 0.258 1.000) 3.131 3.502 ( -3.875 0.430 -1.504) 4.179 3.944 ( 0.740 0.062 2.284) 2.402 3.992 ( 1.017 -0.352 -3.247) 3.420 4.342 ( 4.288 -2.148 7.825) 9.177 4.441 ( 5.466 0.011 -2.928) 6.201 4.707 ( 3.035 -3.645 9.219) 10.367 4.819 ( 2.820 -1.200 -2.844) 4.181 4.959 ( 1.011 1.100 1.178) 1.903 4.976 ( 0.526 1.118 -0.441) 1.312 5.095 ( -6.698 -1.344 2.236) 7.188 5.132 ( -8.133 -3.121 -1.478) 8.836 5.547 ( 2.069 0.656 8.130) 8.415 5.721 ( 2.262 1.168 -10.777) 11.074 6.333 ( 2.142 0.051 1.716) 2.745 6.349 ( 3.000 -0.593 0.373) 3.081 ======================= Grid point 348 (120/129) ======================= q-point: (-0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -0.000 9.299 4.264) 10.230 0.749 ( -0.000 4.316 -5.897) 7.308 0.817 ( -0.000 7.415 13.436) 15.346 1.046 ( -0.000 5.508 -11.205) 12.486 1.143 ( -0.000 5.802 6.731) 8.886 1.204 ( -0.000 1.819 0.011) 1.819 1.417 ( 0.000 -3.774 0.151) 3.777 1.423 ( 0.000 -3.212 -0.499) 3.251 1.481 ( -0.000 0.103 18.208) 18.209 1.651 ( 0.000 -2.253 3.601) 4.248 1.723 ( 0.000 -0.212 -2.814) 2.822 1.897 ( 0.000 -0.492 -14.751) 14.759 1.965 ( 0.000 -0.676 3.184) 3.255 2.007 ( 0.000 -4.482 0.637) 4.527 2.020 ( 0.000 -0.176 -2.767) 2.772 2.046 ( 0.000 -4.832 -3.370) 5.891 2.764 ( -0.000 1.088 4.490) 4.620 2.876 ( -0.000 2.106 -7.707) 7.989 3.321 ( -0.000 0.324 0.231) 0.398 3.322 ( -0.000 0.336 0.071) 0.343 3.447 ( -0.000 0.068 0.587) 0.591 3.460 ( -0.000 0.084 -0.735) 0.740 3.949 ( -0.000 0.190 2.501) 2.509 4.001 ( 0.000 -0.445 -3.343) 3.372 4.403 ( 0.000 -2.231 7.911) 8.219 4.499 ( 0.000 -0.466 -2.346) 2.392 4.789 ( 0.000 -6.669 9.578) 11.671 4.883 ( 0.000 -2.394 -0.332) 2.417 4.979 ( -0.000 1.271 0.338) 1.315 4.994 ( 0.000 -0.351 -0.995) 1.055 4.996 ( -0.000 0.103 0.407) 0.420 5.005 ( -0.000 0.105 -0.549) 0.559 5.564 ( -0.000 0.780 7.982) 8.020 5.737 ( -0.000 1.347 -10.856) 10.939 6.355 ( -0.000 0.254 2.416) 2.429 6.386 ( 0.000 -0.749 -0.628) 0.978 ======================= Grid point 355 (121/129) ======================= q-point: (-0.67 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.378 -0.000 2.783) 3.105 0.969 ( -0.241 -0.000 -2.176) 2.189 1.144 ( -5.783 -0.000 6.176) 8.461 1.210 ( -5.047 -0.000 -0.653) 5.089 1.339 ( 0.146 0.000 -1.621) 1.628 1.363 ( -2.461 -0.000 -4.604) 5.221 1.730 ( -2.937 -0.000 0.088) 2.938 1.730 ( -1.942 -0.000 -0.322) 1.969 1.765 ( -5.986 -0.000 7.603) 9.677 1.849 ( -2.328 -0.000 -1.487) 2.762 1.981 ( -3.228 -0.000 -0.156) 3.231 1.982 ( -3.015 -0.000 -0.254) 3.026 2.330 ( 0.869 0.000 0.267) 0.909 2.358 ( 3.322 0.000 -2.796) 4.342 2.570 ( -6.973 -0.000 9.594) 11.861 2.744 ( -10.999 -0.000 -7.146) 13.116 2.836 ( -7.371 -0.000 2.238) 7.704 2.889 ( -3.547 -0.000 -5.047) 6.169 3.512 ( 6.897 0.000 4.047) 7.996 3.601 ( 7.512 0.000 -5.600) 9.369 3.704 ( -0.580 -0.000 1.477) 1.587 3.737 ( -0.438 -0.000 -2.104) 2.149 3.792 ( -2.244 -0.000 1.349) 2.619 3.827 ( -2.321 -0.000 -2.571) 3.464 4.133 ( 0.244 0.000 4.741) 4.747 4.194 ( -0.895 -0.000 -1.570) 1.807 4.705 ( -0.740 -0.000 7.014) 7.053 4.803 ( 0.218 0.000 -3.277) 3.284 4.978 ( -1.991 -0.000 0.034) 1.992 4.987 ( -3.979 -0.000 -0.846) 4.068 5.304 ( -0.560 -0.000 3.275) 3.323 5.316 ( 2.663 0.000 4.042) 4.840 5.401 ( 0.024 0.000 -2.445) 2.445 5.455 ( 5.678 0.000 -6.114) 8.344 6.175 ( 1.434 0.000 2.024) 2.480 6.207 ( 0.431 0.000 -1.287) 1.357 ======================= Grid point 357 (122/129) ======================= q-point: (-0.58 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -4.084 -0.586 3.173) 5.205 0.930 ( -3.595 -0.583 -3.562) 5.094 1.070 ( -1.631 2.178 5.141) 5.817 1.133 ( -2.867 -0.701 -1.246) 3.204 1.325 ( -1.915 -1.445 -0.810) 2.532 1.362 ( 0.959 -2.596 -3.877) 4.764 1.624 ( -5.330 0.071 7.266) 9.012 1.677 ( -3.068 0.948 -1.061) 3.382 1.697 ( -2.986 -0.473 3.843) 4.889 1.790 ( -4.053 -0.190 -3.826) 5.577 1.883 ( -5.598 0.842 0.419) 5.677 1.891 ( -5.783 0.280 -0.451) 5.807 2.318 ( -9.166 1.177 4.318) 10.200 2.324 ( -4.758 -0.007 2.910) 5.578 2.409 ( -4.454 -0.058 -2.383) 5.051 2.449 ( -16.853 0.020 -3.311) 17.175 2.723 ( -3.135 0.114 5.086) 5.976 2.852 ( -0.855 0.251 -9.059) 9.103 3.600 ( 0.270 0.156 3.296) 3.311 3.658 ( -2.058 0.093 -2.827) 3.498 3.689 ( -1.447 0.118 1.471) 2.067 3.719 ( -3.092 0.211 -1.814) 3.591 3.826 ( 5.576 0.005 -0.887) 5.646 3.837 ( 4.119 0.050 -2.116) 4.631 4.169 ( 4.264 0.068 2.203) 4.800 4.195 ( 1.000 -0.295 -0.483) 1.149 4.667 ( -2.426 -0.520 9.091) 9.424 4.791 ( -1.142 -0.174 -4.184) 4.341 4.943 ( -0.566 0.003 1.111) 1.247 4.964 ( 0.126 0.019 -1.000) 1.008 5.272 ( -2.838 -0.305 3.123) 4.231 5.321 ( -2.624 -0.509 -1.410) 3.022 5.430 ( 3.044 -0.006 5.680) 6.445 5.568 ( 5.646 0.142 -8.399) 10.121 6.215 ( 2.542 -0.106 1.160) 2.797 6.227 ( 1.631 -0.348 0.061) 1.669 ======================= Grid point 358 (123/129) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -2.537 0.696 2.258) 3.467 0.855 ( -3.933 -0.625 -3.819) 5.518 1.031 ( -0.574 5.929 5.790) 8.307 1.104 ( 0.033 1.188 -1.100) 1.619 1.291 ( -3.105 -3.716 2.870) 5.629 1.386 ( -1.134 -4.773 -6.633) 8.250 1.534 ( -4.382 0.071 9.109) 10.108 1.595 ( -4.669 3.174 -0.731) 5.693 1.631 ( -5.602 -0.562 2.284) 6.076 1.667 ( -6.457 -1.275 -0.354) 6.591 1.776 ( -4.371 0.523 1.701) 4.719 1.821 ( -0.598 -0.418 -1.779) 1.923 2.046 ( -11.843 0.427 2.992) 12.222 2.131 ( -13.731 0.214 -4.856) 14.566 2.241 ( -6.270 0.123 2.115) 6.618 2.292 ( -8.121 -0.019 -3.208) 8.732 2.715 ( 1.638 0.316 6.063) 6.288 2.853 ( 1.169 0.701 -8.986) 9.088 3.553 ( -3.661 0.241 1.793) 4.084 3.580 ( -5.986 0.270 -0.635) 6.026 3.607 ( -7.029 0.696 -1.060) 7.143 3.612 ( -6.398 0.307 -1.646) 6.614 3.911 ( 2.753 -0.069 1.149) 2.984 3.939 ( 4.407 -0.005 -2.161) 4.908 4.237 ( 3.267 -0.745 4.401) 5.531 4.303 ( 8.026 0.025 -2.666) 8.457 4.642 ( -0.230 -1.333 10.851) 10.935 4.780 ( 0.186 -0.381 -4.347) 4.368 4.950 ( 1.009 0.312 1.577) 1.898 4.973 ( 0.776 0.293 -0.818) 1.165 5.195 ( -5.185 -0.791 2.614) 5.861 5.235 ( -6.270 -1.554 -1.632) 6.663 5.498 ( 3.451 0.212 8.089) 8.797 5.668 ( 4.426 0.459 -10.179) 11.109 6.275 ( 3.364 -0.186 0.959) 3.503 6.277 ( 3.082 -0.379 0.901) 3.233 ======================= Grid point 359 (124/129) ======================= q-point: (-0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.125 4.154 0.990) 4.272 0.798 ( -1.245 1.182 -2.435) 2.979 0.974 ( -2.189 6.604 9.114) 11.466 1.113 ( 2.049 5.282 -3.998) 6.934 1.240 ( -2.934 -0.987 3.932) 5.004 1.334 ( -6.259 -1.813 -5.074) 8.258 1.428 ( -5.732 -0.724 3.712) 6.867 1.449 ( -6.985 1.087 -0.017) 7.069 1.514 ( -3.987 -0.743 11.990) 12.657 1.620 ( -1.234 -2.527 0.780) 2.918 1.725 ( -0.617 0.590 2.494) 2.636 1.847 ( 2.242 -1.724 -2.592) 3.836 1.927 ( -0.904 -2.473 -2.078) 3.355 1.950 ( -3.991 -0.100 -7.476) 8.475 2.097 ( -7.737 -0.856 0.299) 7.790 2.124 ( -8.018 -0.465 -2.186) 8.324 2.754 ( 2.107 0.631 5.840) 6.241 2.881 ( 1.801 1.206 -7.978) 8.268 3.417 ( -8.148 0.306 0.710) 8.185 3.437 ( -9.036 0.201 -1.742) 9.204 3.482 ( -3.121 0.200 1.077) 3.308 3.506 ( -4.114 0.304 -1.576) 4.417 3.945 ( 0.948 0.174 2.145) 2.352 3.989 ( 1.015 -0.169 -2.925) 3.100 4.321 ( 3.957 -1.716 9.684) 10.601 4.443 ( 5.448 0.175 -3.951) 6.732 4.674 ( 2.245 -2.515 10.792) 11.307 4.808 ( 2.356 -0.870 -3.502) 4.310 4.970 ( 1.123 0.871 1.155) 1.832 4.986 ( 0.715 0.808 -0.454) 1.171 5.084 ( -6.256 -0.875 1.509) 6.495 5.105 ( -7.277 -1.948 -0.755) 7.571 5.553 ( 2.128 0.442 8.455) 8.730 5.731 ( 2.267 0.738 -10.877) 11.135 6.334 ( 2.399 0.133 1.307) 2.735 6.345 ( 3.085 -0.296 0.629) 3.163 ======================= Grid point 360 (125/129) ======================= q-point: (-0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.000 6.522 1.580) 6.710 0.788 ( -0.000 2.937 -3.896) 4.879 0.896 ( -0.000 7.157 12.332) 14.258 1.108 ( -0.000 5.974 -10.318) 11.923 1.202 ( -0.000 5.072 4.654) 6.883 1.235 ( -0.000 4.211 4.194) 5.943 1.374 ( 0.000 -4.223 0.236) 4.230 1.384 ( 0.000 -4.035 -1.005) 4.159 1.479 ( 0.000 -0.385 15.395) 15.400 1.625 ( 0.000 -2.756 1.593) 3.183 1.724 ( -0.000 0.340 0.081) 0.350 1.888 ( 0.000 -1.124 -11.311) 11.366 1.958 ( 0.000 -0.577 3.524) 3.571 1.966 ( 0.000 -3.338 -2.106) 3.946 1.994 ( 0.000 -4.722 -4.173) 6.302 2.019 ( 0.000 -0.157 -2.976) 2.980 2.775 ( -0.000 0.824 5.413) 5.475 2.895 ( -0.000 1.515 -7.673) 7.821 3.324 ( -0.000 0.286 0.240) 0.373 3.326 ( -0.000 0.294 0.068) 0.302 3.448 ( -0.000 0.055 0.599) 0.601 3.460 ( -0.000 0.069 -0.740) 0.744 3.952 ( -0.000 0.370 2.349) 2.378 3.997 ( 0.000 -0.189 -2.712) 2.719 4.378 ( 0.000 -2.373 10.290) 10.560 4.497 ( -0.000 0.130 -3.103) 3.106 4.729 ( 0.000 -4.617 11.050) 11.976 4.858 ( 0.000 -2.076 -1.934) 2.838 4.989 ( -0.000 0.634 -0.008) 0.634 4.994 ( -0.000 0.419 -0.252) 0.489 4.997 ( -0.000 0.089 0.398) 0.407 5.007 ( -0.000 0.091 -0.561) 0.569 5.572 ( -0.000 0.616 8.357) 8.380 5.749 ( -0.000 0.957 -10.950) 10.991 6.358 ( -0.000 0.361 1.850) 1.885 6.380 ( 0.000 -0.355 -0.127) 0.377 ======================= Grid point 369 (126/129) ======================= q-point: (-0.58 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -1.846 -0.000 1.651) 2.477 0.851 ( -3.607 -0.000 -3.582) 5.083 1.086 ( 2.053 0.000 3.421) 3.990 1.090 ( -1.497 -0.000 3.737) 4.026 1.271 ( -2.923 -0.000 1.080) 3.116 1.357 ( -1.336 -0.000 -7.148) 7.272 1.535 ( -4.244 -0.000 11.451) 12.212 1.619 ( -3.697 -0.000 -0.623) 3.749 1.623 ( -4.829 -0.000 0.903) 4.913 1.658 ( -8.192 -0.000 -1.949) 8.421 1.779 ( -4.538 -0.000 1.847) 4.900 1.819 ( -0.798 -0.000 -1.577) 1.767 2.048 ( -12.442 -0.000 3.134) 12.830 2.132 ( -13.791 -0.000 -4.611) 14.542 2.241 ( -6.397 -0.000 2.018) 6.708 2.292 ( -8.146 -0.000 -3.215) 8.758 2.716 ( 1.673 0.000 6.200) 6.422 2.856 ( 1.221 0.000 -9.040) 9.122 3.555 ( -3.672 -0.000 1.810) 4.094 3.582 ( -5.994 -0.000 -0.624) 6.026 3.611 ( -6.800 -0.000 -1.056) 6.882 3.613 ( -6.729 -0.000 -1.635) 6.925 3.910 ( 2.781 0.000 1.154) 3.011 3.939 ( 4.354 0.000 -2.199) 4.878 4.233 ( 3.087 0.000 4.701) 5.624 4.303 ( 8.104 0.000 -2.882) 8.601 4.635 ( -0.294 -0.000 11.304) 11.308 4.778 ( 0.169 0.000 -4.484) 4.487 4.952 ( 1.121 0.000 1.578) 1.936 4.975 ( 0.860 0.000 -0.813) 1.184 5.191 ( -5.205 -0.000 2.431) 5.745 5.227 ( -6.342 -0.000 -1.419) 6.499 5.499 ( 3.487 0.000 8.189) 8.900 5.670 ( 4.453 0.000 -10.219) 11.147 6.274 ( 3.336 0.000 0.716) 3.412 6.274 ( 3.248 0.000 1.085) 3.424 ======================= Grid point 371 (127/129) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.910 1.709 -0.824) 2.104 0.804 ( -0.747 -0.039 -1.765) 1.917 1.036 ( -3.107 4.254 10.178) 11.461 1.154 ( 4.310 1.471 0.650) 4.600 1.229 ( -0.607 0.385 0.533) 0.895 1.296 ( -4.927 -3.909 -7.441) 9.743 1.431 ( -6.394 0.764 10.464) 12.287 1.462 ( -8.853 0.521 1.386) 8.976 1.514 ( -4.204 0.758 3.554) 5.557 1.595 ( -1.318 -1.828 -0.351) 2.281 1.731 ( -0.582 0.337 4.279) 4.331 1.836 ( 2.140 -0.382 -1.773) 2.805 1.906 ( -1.918 -1.233 -1.871) 2.949 1.950 ( -4.260 -0.002 -7.829) 8.913 2.091 ( -8.190 -0.313 0.340) 8.203 2.121 ( -8.224 -0.177 -2.337) 8.552 2.759 ( 2.133 0.217 6.194) 6.554 2.889 ( 1.808 0.421 -8.025) 8.237 3.419 ( -8.216 0.102 0.716) 8.247 3.438 ( -9.163 0.053 -1.618) 9.305 3.483 ( -3.227 0.075 1.117) 3.415 3.508 ( -4.225 0.105 -1.596) 4.518 3.947 ( 1.084 0.092 2.060) 2.330 3.988 ( 1.044 -0.042 -2.691) 2.886 4.309 ( 3.755 -0.646 10.726) 11.383 4.444 ( 5.507 0.093 -4.817) 7.317 4.656 ( 1.865 -0.894 11.762) 11.943 4.802 ( 2.103 -0.313 -3.862) 4.409 4.976 ( 1.194 0.350 1.140) 1.687 4.992 ( 0.826 0.293 -0.422) 0.973 5.078 ( -5.945 -0.263 1.099) 6.052 5.091 ( -6.873 -0.719 -0.457) 6.926 5.556 ( 2.158 0.155 8.634) 8.901 5.737 ( 2.264 0.251 -10.898) 11.134 6.335 ( 2.547 0.068 1.085) 2.769 6.343 ( 3.154 -0.086 0.778) 3.249 ======================= Grid point 372 (128/129) ======================= q-point: (-0.42 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.000 2.947 -0.000) 2.947 0.811 ( -0.000 1.529 -2.816) 3.204 0.961 ( -0.000 4.855 11.851) 12.807 1.168 ( -0.000 5.099 -10.083) 11.299 1.249 ( -0.000 3.891 5.389) 6.647 1.279 ( -0.000 3.235 7.137) 7.836 1.333 ( 0.000 -3.271 0.089) 3.272 1.340 ( 0.000 -3.970 -1.003) 4.095 1.475 ( 0.000 -0.303 10.671) 10.676 1.595 ( 0.000 -2.579 0.180) 2.585 1.729 ( -0.000 0.550 2.927) 2.979 1.878 ( 0.000 -0.486 -7.336) 7.352 1.932 ( 0.000 -3.366 -3.157) 4.615 1.953 ( 0.000 -0.330 3.770) 3.785 1.958 ( 0.000 -1.863 -7.064) 7.305 2.017 ( 0.000 -0.092 -3.123) 3.125 2.781 ( -0.000 0.420 6.023) 6.038 2.907 ( -0.000 0.760 -7.612) 7.650 3.326 ( -0.000 0.167 0.245) 0.297 3.328 ( -0.000 0.171 0.067) 0.184 3.448 ( -0.000 0.030 0.607) 0.608 3.461 ( -0.000 0.038 -0.744) 0.745 3.955 ( -0.000 0.306 2.236) 2.257 3.996 ( 0.000 -0.025 -2.186) 2.186 4.357 ( 0.000 -1.451 11.952) 12.040 4.500 ( -0.000 0.257 -4.489) 4.496 4.692 ( 0.000 -2.380 12.125) 12.356 4.841 ( 0.000 -1.132 -2.897) 3.111 4.993 ( -0.000 0.154 0.213) 0.263 4.998 ( -0.000 0.051 0.390) 0.394 5.000 ( -0.000 0.481 -0.285) 0.559 5.007 ( -0.000 0.053 -0.570) 0.572 5.577 ( -0.000 0.332 8.612) 8.618 5.757 ( -0.000 0.490 -10.935) 10.946 6.361 ( -0.000 0.259 1.494) 1.516 6.378 ( 0.000 -0.112 0.182) 0.213 ======================= Grid point 384 (129/129) ======================= q-point: ( 0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.000 0.000 -0.264) 0.264 0.820 ( -0.000 0.000 -2.722) 2.722 0.988 ( -0.000 0.000 11.836) 11.836 1.200 ( -0.000 0.000 -10.836) 10.836 1.275 ( -0.000 0.000 5.113) 5.113 1.294 ( 0.000 -0.000 10.047) 10.047 1.312 ( 0.000 -0.000 0.065) 0.065 1.315 ( 0.000 -0.000 -0.343) 0.343 1.474 ( -0.000 0.000 7.366) 7.366 1.579 ( -0.000 0.000 -0.176) 0.176 1.732 ( -0.000 0.000 4.182) 4.182 1.878 ( -0.000 0.000 -6.451) 6.451 1.908 ( -0.000 0.000 -2.376) 2.376 1.949 ( -0.000 0.000 -8.753) 8.753 1.951 ( -0.000 0.000 3.860) 3.860 2.017 ( -0.000 0.000 -3.176) 3.176 2.783 ( -0.000 0.000 6.235) 6.235 2.911 ( -0.000 0.000 -7.585) 7.585 3.327 ( -0.000 0.000 0.247) 0.247 3.329 ( -0.000 0.000 0.067) 0.067 3.448 ( -0.000 0.000 0.611) 0.611 3.461 ( -0.000 0.000 -0.746) 0.746 3.957 ( -0.000 0.000 2.189) 2.189 3.996 ( -0.000 0.000 -1.980) 1.980 4.349 ( -0.000 0.000 12.498) 12.498 4.501 ( -0.000 0.000 -5.218) 5.218 4.680 ( -0.000 0.000 12.662) 12.662 4.835 ( -0.000 0.000 -3.207) 3.207 4.993 ( -0.000 0.000 0.333) 0.333 4.999 ( -0.000 0.000 0.388) 0.388 5.003 ( -0.000 0.000 -0.355) 0.355 5.008 ( -0.000 0.000 -0.573) 0.573 5.578 ( -0.000 0.000 8.701) 8.701 5.759 ( -0.000 0.000 -10.919) 10.919 6.363 ( -0.000 0.000 1.373) 1.373 6.378 ( -0.000 0.000 0.289) 0.289 =================== 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 3/25920 10.0 41.542 31.671 29.880 0.000 0.000 -0.000 3/25920 20.0 13.557 6.198 8.838 0.000 0.000 -0.000 3/25920 30.0 8.966 3.426 5.637 0.000 0.000 -0.000 3/25920 40.0 6.898 2.406 4.257 0.000 0.000 -0.000 3/25920 50.0 5.650 1.868 3.461 0.000 0.000 -0.000 3/25920 60.0 4.800 1.534 2.938 0.000 0.000 -0.000 3/25920 70.0 4.181 1.306 2.563 0.000 0.000 -0.000 3/25920 80.0 3.707 1.139 2.280 0.000 0.000 -0.000 3/25920 90.0 3.331 1.012 2.056 0.000 0.000 -0.000 3/25920 100.0 3.026 0.911 1.874 0.000 0.000 -0.000 3/25920 110.0 2.773 0.829 1.722 0.000 0.000 -0.000 3/25920 120.0 2.560 0.761 1.593 0.000 0.000 -0.000 3/25920 130.0 2.377 0.703 1.483 0.000 0.000 -0.000 3/25920 140.0 2.219 0.654 1.387 0.000 0.000 -0.000 3/25920 150.0 2.080 0.611 1.302 0.000 0.000 -0.000 3/25920 160.0 1.958 0.573 1.228 0.000 0.000 -0.000 3/25920 170.0 1.849 0.540 1.161 0.000 0.000 -0.000 3/25920 180.0 1.752 0.511 1.101 0.000 0.000 -0.000 3/25920 190.0 1.665 0.484 1.047 0.000 0.000 -0.000 3/25920 200.0 1.586 0.461 0.998 0.000 0.000 -0.000 3/25920 210.0 1.514 0.439 0.954 0.000 0.000 -0.000 3/25920 220.0 1.448 0.419 0.913 0.000 0.000 -0.000 3/25920 230.0 1.388 0.402 0.875 0.000 0.000 -0.000 3/25920 240.0 1.333 0.385 0.841 0.000 0.000 -0.000 3/25920 250.0 1.282 0.370 0.809 0.000 0.000 -0.000 3/25920 260.0 1.234 0.356 0.779 0.000 0.000 -0.000 3/25920 270.0 1.190 0.343 0.752 0.000 0.000 -0.000 3/25920 280.0 1.149 0.331 0.726 0.000 0.000 -0.000 3/25920 290.0 1.111 0.320 0.702 0.000 0.000 -0.000 3/25920 300.0 1.075 0.309 0.680 0.000 0.000 -0.000 3/25920 310.0 1.042 0.299 0.658 0.000 0.000 -0.000 3/25920 320.0 1.010 0.290 0.639 0.000 0.000 -0.000 3/25920 330.0 0.981 0.281 0.620 0.000 0.000 -0.000 3/25920 340.0 0.953 0.273 0.602 0.000 0.000 -0.000 3/25920 350.0 0.926 0.266 0.586 0.000 0.000 -0.000 3/25920 360.0 0.901 0.258 0.570 0.000 0.000 -0.000 3/25920 370.0 0.878 0.251 0.555 0.000 0.000 -0.000 3/25920 380.0 0.855 0.245 0.541 0.000 0.000 -0.000 3/25920 390.0 0.834 0.239 0.528 0.000 0.000 -0.000 3/25920 400.0 0.813 0.233 0.515 0.000 0.000 -0.000 3/25920 410.0 0.794 0.227 0.503 0.000 0.000 -0.000 3/25920 420.0 0.776 0.222 0.491 0.000 0.000 -0.000 3/25920 430.0 0.758 0.217 0.480 0.000 0.000 -0.000 3/25920 440.0 0.741 0.212 0.469 0.000 0.000 -0.000 3/25920 450.0 0.725 0.207 0.459 0.000 0.000 -0.000 3/25920 460.0 0.710 0.203 0.449 0.000 0.000 -0.000 3/25920 470.0 0.695 0.198 0.440 0.000 0.000 -0.000 3/25920 480.0 0.681 0.194 0.431 0.000 0.000 -0.000 3/25920 490.0 0.667 0.190 0.422 0.000 0.000 -0.000 3/25920 500.0 0.654 0.187 0.414 0.000 0.000 -0.000 3/25920 510.0 0.642 0.183 0.406 0.000 0.000 -0.000 3/25920 520.0 0.630 0.179 0.399 0.000 0.000 -0.000 3/25920 530.0 0.618 0.176 0.391 0.000 0.000 -0.000 3/25920 540.0 0.607 0.173 0.384 0.000 0.000 -0.000 3/25920 550.0 0.596 0.170 0.377 0.000 0.000 -0.000 3/25920 560.0 0.585 0.167 0.371 0.000 0.000 -0.000 3/25920 570.0 0.575 0.164 0.364 0.000 0.000 -0.000 3/25920 580.0 0.566 0.161 0.358 0.000 0.000 -0.000 3/25920 590.0 0.556 0.158 0.352 0.000 0.000 -0.000 3/25920 600.0 0.547 0.156 0.346 0.000 0.000 -0.000 3/25920 610.0 0.538 0.153 0.341 0.000 0.000 -0.000 3/25920 620.0 0.530 0.151 0.335 0.000 0.000 -0.000 3/25920 630.0 0.521 0.148 0.330 0.000 0.000 -0.000 3/25920 640.0 0.513 0.146 0.325 0.000 0.000 -0.000 3/25920 650.0 0.506 0.144 0.320 0.000 0.000 -0.000 3/25920 660.0 0.498 0.142 0.315 0.000 0.000 -0.000 3/25920 670.0 0.491 0.140 0.311 0.000 0.000 -0.000 3/25920 680.0 0.484 0.138 0.306 0.000 0.000 -0.000 3/25920 690.0 0.477 0.136 0.302 0.000 0.000 -0.000 3/25920 700.0 0.470 0.134 0.298 0.000 0.000 -0.000 3/25920 710.0 0.464 0.132 0.294 0.000 0.000 -0.000 3/25920 720.0 0.457 0.130 0.290 0.000 0.000 -0.000 3/25920 730.0 0.451 0.128 0.286 0.000 0.000 -0.000 3/25920 740.0 0.445 0.126 0.282 0.000 0.000 -0.000 3/25920 750.0 0.439 0.125 0.278 0.000 0.000 -0.000 3/25920 760.0 0.434 0.123 0.275 0.000 0.000 -0.000 3/25920 770.0 0.428 0.122 0.271 0.000 0.000 -0.000 3/25920 780.0 0.423 0.120 0.268 0.000 0.000 -0.000 3/25920 790.0 0.417 0.119 0.264 0.000 0.000 -0.000 3/25920 800.0 0.412 0.117 0.261 0.000 0.000 -0.000 3/25920 810.0 0.407 0.116 0.258 0.000 0.000 -0.000 3/25920 820.0 0.402 0.114 0.255 0.000 0.000 -0.000 3/25920 830.0 0.397 0.113 0.252 0.000 0.000 -0.000 3/25920 840.0 0.393 0.112 0.249 0.000 0.000 -0.000 3/25920 850.0 0.388 0.110 0.246 0.000 0.000 -0.000 3/25920 860.0 0.384 0.109 0.243 0.000 0.000 -0.000 3/25920 870.0 0.379 0.108 0.240 0.000 0.000 -0.000 3/25920 880.0 0.375 0.106 0.238 0.000 0.000 -0.000 3/25920 890.0 0.371 0.105 0.235 0.000 0.000 -0.000 3/25920 900.0 0.367 0.104 0.232 0.000 0.000 -0.000 3/25920 910.0 0.363 0.103 0.230 0.000 0.000 -0.000 3/25920 920.0 0.359 0.102 0.227 0.000 0.000 -0.000 3/25920 930.0 0.355 0.101 0.225 0.000 0.000 -0.000 3/25920 940.0 0.351 0.100 0.223 0.000 0.000 -0.000 3/25920 950.0 0.348 0.099 0.220 0.000 0.000 -0.000 3/25920 960.0 0.344 0.098 0.218 0.000 0.000 -0.000 3/25920 970.0 0.341 0.097 0.216 0.000 0.000 -0.000 3/25920 980.0 0.337 0.096 0.214 0.000 0.000 -0.000 3/25920 990.0 0.334 0.095 0.211 0.000 0.000 -0.000 3/25920 1000.0 0.331 0.094 0.209 0.000 0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:54:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|