----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:04:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.607649950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.607649950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.867054490000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *3 Rb 0.68447879792079 0.18447879792079 0.50000000000000 85.468 4 Rb 0.31552120207921 0.81552120207921 0.50000000000000 85.468 5 Rb 0.81552120207921 0.68447879792079 0.50000000000000 85.468 6 Rb 0.18447879792079 0.31552120207921 0.50000000000000 85.468 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *9 H 0.11023308671231 0.61023308671231 0.80405431187155 1.008 10 H 0.88976691328769 0.38976691328769 0.80405431187155 1.008 11 H 0.38976691328769 0.11023308671231 0.80405431187155 1.008 12 H 0.61023308671231 0.88976691328769 0.80405431187155 1.008 13 H 0.88976691328769 0.38976691328769 0.19594568812845 1.008 14 H 0.11023308671231 0.61023308671231 0.19594568812845 1.008 15 H 0.61023308671231 0.88976691328769 0.19594568812845 1.008 16 H 0.38976691328769 0.11023308671231 0.19594568812845 1.008 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.607649950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.607649950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.867054490000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 *3 Rb 0.68447879792079 0.18447879792079 0.50000000000000 85.468 > 3 4 Rb 0.31552120207921 0.81552120207921 0.50000000000000 85.468 > 4 5 Rb 0.81552120207921 0.68447879792079 0.50000000000000 85.468 > 5 6 Rb 0.18447879792079 0.31552120207921 0.50000000000000 85.468 > 6 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 8 *9 H 0.11023308671231 0.61023308671231 0.80405431187155 1.008 > 9 10 H 0.88976691328769 0.38976691328769 0.80405431187155 1.008 > 10 11 H 0.38976691328769 0.11023308671231 0.80405431187155 1.008 > 11 12 H 0.61023308671231 0.88976691328769 0.80405431187155 1.008 > 12 13 H 0.88976691328769 0.38976691328769 0.19594568812845 1.008 > 13 14 H 0.11023308671231 0.61023308671231 0.19594568812845 1.008 > 14 15 H 0.61023308671231 0.88976691328769 0.19594568812845 1.008 > 15 16 H 0.38976691328769 0.11023308671231 0.19594568812845 1.008 > 16 *17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 17 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.215299900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.215299900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.734108980000000 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 *17 Rb 0.34223939896039 0.09223939896039 0.25000000000000 85.468 > 3 18 Rb 0.84223939896039 0.09223939896039 0.25000000000000 85.468 > 3 19 Rb 0.34223939896039 0.59223939896039 0.25000000000000 85.468 > 3 20 Rb 0.84223939896039 0.59223939896039 0.25000000000000 85.468 > 3 21 Rb 0.34223939896039 0.09223939896039 0.75000000000000 85.468 > 3 22 Rb 0.84223939896039 0.09223939896039 0.75000000000000 85.468 > 3 23 Rb 0.34223939896039 0.59223939896039 0.75000000000000 85.468 > 3 24 Rb 0.84223939896039 0.59223939896039 0.75000000000000 85.468 > 3 25 Rb 0.15776060103961 0.40776060103961 0.25000000000000 85.468 > 4 26 Rb 0.65776060103961 0.40776060103961 0.25000000000000 85.468 > 4 27 Rb 0.15776060103961 0.90776060103961 0.25000000000000 85.468 > 4 28 Rb 0.65776060103961 0.90776060103961 0.25000000000000 85.468 > 4 29 Rb 0.15776060103961 0.40776060103961 0.75000000000000 85.468 > 4 30 Rb 0.65776060103961 0.40776060103961 0.75000000000000 85.468 > 4 31 Rb 0.15776060103961 0.90776060103961 0.75000000000000 85.468 > 4 32 Rb 0.65776060103961 0.90776060103961 0.75000000000000 85.468 > 4 33 Rb 0.40776060103961 0.34223939896039 0.25000000000000 85.468 > 5 34 Rb 0.90776060103961 0.34223939896039 0.25000000000000 85.468 > 5 35 Rb 0.40776060103961 0.84223939896039 0.25000000000000 85.468 > 5 36 Rb 0.90776060103961 0.84223939896039 0.25000000000000 85.468 > 5 37 Rb 0.40776060103961 0.34223939896039 0.75000000000000 85.468 > 5 38 Rb 0.90776060103961 0.34223939896039 0.75000000000000 85.468 > 5 39 Rb 0.40776060103961 0.84223939896039 0.75000000000000 85.468 > 5 40 Rb 0.90776060103961 0.84223939896039 0.75000000000000 85.468 > 5 41 Rb 0.09223939896039 0.15776060103961 0.25000000000000 85.468 > 6 42 Rb 0.59223939896039 0.15776060103961 0.25000000000000 85.468 > 6 43 Rb 0.09223939896039 0.65776060103961 0.25000000000000 85.468 > 6 44 Rb 0.59223939896039 0.65776060103961 0.25000000000000 85.468 > 6 45 Rb 0.09223939896039 0.15776060103961 0.75000000000000 85.468 > 6 46 Rb 0.59223939896039 0.15776060103961 0.75000000000000 85.468 > 6 47 Rb 0.09223939896039 0.65776060103961 0.75000000000000 85.468 > 6 48 Rb 0.59223939896039 0.65776060103961 0.75000000000000 85.468 > 6 *49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 8 *65 H 0.05511654335615 0.30511654335615 0.40202715593577 1.008 > 9 66 H 0.55511654335615 0.30511654335615 0.40202715593577 1.008 > 9 67 H 0.05511654335615 0.80511654335615 0.40202715593577 1.008 > 9 68 H 0.55511654335615 0.80511654335615 0.40202715593577 1.008 > 9 69 H 0.05511654335615 0.30511654335615 0.90202715593577 1.008 > 9 70 H 0.55511654335615 0.30511654335615 0.90202715593577 1.008 > 9 71 H 0.05511654335615 0.80511654335615 0.90202715593577 1.008 > 9 72 H 0.55511654335615 0.80511654335615 0.90202715593577 1.008 > 9 73 H 0.44488345664385 0.19488345664385 0.40202715593577 1.008 > 10 74 H 0.94488345664385 0.19488345664385 0.40202715593577 1.008 > 10 75 H 0.44488345664385 0.69488345664385 0.40202715593577 1.008 > 10 76 H 0.94488345664385 0.69488345664385 0.40202715593577 1.008 > 10 77 H 0.44488345664385 0.19488345664385 0.90202715593577 1.008 > 10 78 H 0.94488345664385 0.19488345664385 0.90202715593577 1.008 > 10 79 H 0.44488345664385 0.69488345664385 0.90202715593577 1.008 > 10 80 H 0.94488345664385 0.69488345664385 0.90202715593577 1.008 > 10 81 H 0.19488345664385 0.05511654335615 0.40202715593577 1.008 > 11 82 H 0.69488345664385 0.05511654335615 0.40202715593577 1.008 > 11 83 H 0.19488345664385 0.55511654335615 0.40202715593577 1.008 > 11 84 H 0.69488345664385 0.55511654335615 0.40202715593577 1.008 > 11 85 H 0.19488345664385 0.05511654335615 0.90202715593577 1.008 > 11 86 H 0.69488345664385 0.05511654335615 0.90202715593577 1.008 > 11 87 H 0.19488345664385 0.55511654335615 0.90202715593577 1.008 > 11 88 H 0.69488345664385 0.55511654335615 0.90202715593577 1.008 > 11 89 H 0.30511654335615 0.44488345664385 0.40202715593577 1.008 > 12 90 H 0.80511654335615 0.44488345664385 0.40202715593577 1.008 > 12 91 H 0.30511654335615 0.94488345664385 0.40202715593577 1.008 > 12 92 H 0.80511654335615 0.94488345664385 0.40202715593577 1.008 > 12 93 H 0.30511654335615 0.44488345664385 0.90202715593577 1.008 > 12 94 H 0.80511654335615 0.44488345664385 0.90202715593577 1.008 > 12 95 H 0.30511654335615 0.94488345664385 0.90202715593577 1.008 > 12 96 H 0.80511654335615 0.94488345664385 0.90202715593577 1.008 > 12 97 H 0.44488345664385 0.19488345664385 0.09797284406423 1.008 > 13 98 H 0.94488345664385 0.19488345664385 0.09797284406423 1.008 > 13 99 H 0.44488345664385 0.69488345664385 0.09797284406423 1.008 > 13 100 H 0.94488345664385 0.69488345664385 0.09797284406423 1.008 > 13 101 H 0.44488345664385 0.19488345664385 0.59797284406423 1.008 > 13 102 H 0.94488345664385 0.19488345664385 0.59797284406423 1.008 > 13 103 H 0.44488345664385 0.69488345664385 0.59797284406423 1.008 > 13 104 H 0.94488345664385 0.69488345664385 0.59797284406423 1.008 > 13 105 H 0.05511654335615 0.30511654335615 0.09797284406423 1.008 > 14 106 H 0.55511654335615 0.30511654335615 0.09797284406423 1.008 > 14 107 H 0.05511654335615 0.80511654335615 0.09797284406423 1.008 > 14 108 H 0.55511654335615 0.80511654335615 0.09797284406423 1.008 > 14 109 H 0.05511654335615 0.30511654335615 0.59797284406423 1.008 > 14 110 H 0.55511654335615 0.30511654335615 0.59797284406423 1.008 > 14 111 H 0.05511654335615 0.80511654335615 0.59797284406423 1.008 > 14 112 H 0.55511654335615 0.80511654335615 0.59797284406423 1.008 > 14 113 H 0.30511654335615 0.44488345664385 0.09797284406423 1.008 > 15 114 H 0.80511654335615 0.44488345664385 0.09797284406423 1.008 > 15 115 H 0.30511654335615 0.94488345664385 0.09797284406423 1.008 > 15 116 H 0.80511654335615 0.94488345664385 0.09797284406423 1.008 > 15 117 H 0.30511654335615 0.44488345664385 0.59797284406423 1.008 > 15 118 H 0.80511654335615 0.44488345664385 0.59797284406423 1.008 > 15 119 H 0.30511654335615 0.94488345664385 0.59797284406423 1.008 > 15 120 H 0.80511654335615 0.94488345664385 0.59797284406423 1.008 > 15 121 H 0.19488345664385 0.05511654335615 0.09797284406423 1.008 > 16 122 H 0.69488345664385 0.05511654335615 0.09797284406423 1.008 > 16 123 H 0.19488345664385 0.55511654335615 0.09797284406423 1.008 > 16 124 H 0.69488345664385 0.55511654335615 0.09797284406423 1.008 > 16 125 H 0.19488345664385 0.05511654335615 0.59797284406423 1.008 > 16 126 H 0.69488345664385 0.05511654335615 0.59797284406423 1.008 > 16 127 H 0.19488345664385 0.55511654335615 0.59797284406423 1.008 > 16 128 H 0.69488345664385 0.55511654335615 0.59797284406423 1.008 > 16 *129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 17 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 17 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 17 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 17 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 17 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 17 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 17 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 17 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 18 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 18 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 18 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 18 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 18 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 18 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 18 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3154860 0.0000000 0.0000000 0.0000000 3.3154860 0.0000000 0.0000000 0.0000000 3.4972760 -------------------------- Born effective charges -------------------------- 1 Rb 1.2759183 -0.0142133 0.0000000 0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 2 Rb 1.2759183 0.0142133 0.0000000 -0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 3 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 4 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 5 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 6 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 7 H -0.9921125 0.0818767 0.0000000 -0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 8 H -0.9921125 -0.0818767 0.0000000 0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 9 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 10 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 11 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 12 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 13 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 14 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 15 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 16 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 17 Pt -1.1651606 0.8513160 0.0000000 0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 18 Pt -1.1651606 -0.8513160 0.0000000 -0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.085 Solver_block: 160 / 160 - Time: 0.673 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.779 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:04:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:04:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.607649950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.607649950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.867054490000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Rb 0.68447879792079 0.18447879792079 0.50000000000000 85.468 4 Rb 0.31552120207921 0.81552120207921 0.50000000000000 85.468 5 Rb 0.81552120207921 0.68447879792079 0.50000000000000 85.468 6 Rb 0.18447879792079 0.31552120207921 0.50000000000000 85.468 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11023308671231 0.61023308671231 0.80405431187155 1.008 10 H 0.88976691328769 0.38976691328769 0.80405431187155 1.008 11 H 0.38976691328769 0.11023308671231 0.80405431187155 1.008 12 H 0.61023308671231 0.88976691328769 0.80405431187155 1.008 13 H 0.88976691328769 0.38976691328769 0.19594568812845 1.008 14 H 0.11023308671231 0.61023308671231 0.19594568812845 1.008 15 H 0.61023308671231 0.88976691328769 0.19594568812845 1.008 16 H 0.38976691328769 0.11023308671231 0.19594568812845 1.008 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.215299900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.215299900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.734108980000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 9 17 Rb 0.34223939896039 0.09223939896039 0.25000000000000 85.468 > 17 18 Rb 0.84223939896039 0.09223939896039 0.25000000000000 85.468 > 17 19 Rb 0.34223939896039 0.59223939896039 0.25000000000000 85.468 > 17 20 Rb 0.84223939896039 0.59223939896039 0.25000000000000 85.468 > 17 21 Rb 0.34223939896039 0.09223939896039 0.75000000000000 85.468 > 17 22 Rb 0.84223939896039 0.09223939896039 0.75000000000000 85.468 > 17 23 Rb 0.34223939896039 0.59223939896039 0.75000000000000 85.468 > 17 24 Rb 0.84223939896039 0.59223939896039 0.75000000000000 85.468 > 17 25 Rb 0.15776060103961 0.40776060103961 0.25000000000000 85.468 > 25 26 Rb 0.65776060103961 0.40776060103961 0.25000000000000 85.468 > 25 27 Rb 0.15776060103961 0.90776060103961 0.25000000000000 85.468 > 25 28 Rb 0.65776060103961 0.90776060103961 0.25000000000000 85.468 > 25 29 Rb 0.15776060103961 0.40776060103961 0.75000000000000 85.468 > 25 30 Rb 0.65776060103961 0.40776060103961 0.75000000000000 85.468 > 25 31 Rb 0.15776060103961 0.90776060103961 0.75000000000000 85.468 > 25 32 Rb 0.65776060103961 0.90776060103961 0.75000000000000 85.468 > 25 33 Rb 0.40776060103961 0.34223939896039 0.25000000000000 85.468 > 33 34 Rb 0.90776060103961 0.34223939896039 0.25000000000000 85.468 > 33 35 Rb 0.40776060103961 0.84223939896039 0.25000000000000 85.468 > 33 36 Rb 0.90776060103961 0.84223939896039 0.25000000000000 85.468 > 33 37 Rb 0.40776060103961 0.34223939896039 0.75000000000000 85.468 > 33 38 Rb 0.90776060103961 0.34223939896039 0.75000000000000 85.468 > 33 39 Rb 0.40776060103961 0.84223939896039 0.75000000000000 85.468 > 33 40 Rb 0.90776060103961 0.84223939896039 0.75000000000000 85.468 > 33 41 Rb 0.09223939896039 0.15776060103961 0.25000000000000 85.468 > 41 42 Rb 0.59223939896039 0.15776060103961 0.25000000000000 85.468 > 41 43 Rb 0.09223939896039 0.65776060103961 0.25000000000000 85.468 > 41 44 Rb 0.59223939896039 0.65776060103961 0.25000000000000 85.468 > 41 45 Rb 0.09223939896039 0.15776060103961 0.75000000000000 85.468 > 41 46 Rb 0.59223939896039 0.15776060103961 0.75000000000000 85.468 > 41 47 Rb 0.09223939896039 0.65776060103961 0.75000000000000 85.468 > 41 48 Rb 0.59223939896039 0.65776060103961 0.75000000000000 85.468 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05511654335615 0.30511654335615 0.40202715593577 1.008 > 65 66 H 0.55511654335615 0.30511654335615 0.40202715593577 1.008 > 65 67 H 0.05511654335615 0.80511654335615 0.40202715593577 1.008 > 65 68 H 0.55511654335615 0.80511654335615 0.40202715593577 1.008 > 65 69 H 0.05511654335615 0.30511654335615 0.90202715593577 1.008 > 65 70 H 0.55511654335615 0.30511654335615 0.90202715593577 1.008 > 65 71 H 0.05511654335615 0.80511654335615 0.90202715593577 1.008 > 65 72 H 0.55511654335615 0.80511654335615 0.90202715593577 1.008 > 65 73 H 0.44488345664385 0.19488345664385 0.40202715593577 1.008 > 73 74 H 0.94488345664385 0.19488345664385 0.40202715593577 1.008 > 73 75 H 0.44488345664385 0.69488345664385 0.40202715593577 1.008 > 73 76 H 0.94488345664385 0.69488345664385 0.40202715593577 1.008 > 73 77 H 0.44488345664385 0.19488345664385 0.90202715593577 1.008 > 73 78 H 0.94488345664385 0.19488345664385 0.90202715593577 1.008 > 73 79 H 0.44488345664385 0.69488345664385 0.90202715593577 1.008 > 73 80 H 0.94488345664385 0.69488345664385 0.90202715593577 1.008 > 73 81 H 0.19488345664385 0.05511654335615 0.40202715593577 1.008 > 81 82 H 0.69488345664385 0.05511654335615 0.40202715593577 1.008 > 81 83 H 0.19488345664385 0.55511654335615 0.40202715593577 1.008 > 81 84 H 0.69488345664385 0.55511654335615 0.40202715593577 1.008 > 81 85 H 0.19488345664385 0.05511654335615 0.90202715593577 1.008 > 81 86 H 0.69488345664385 0.05511654335615 0.90202715593577 1.008 > 81 87 H 0.19488345664385 0.55511654335615 0.90202715593577 1.008 > 81 88 H 0.69488345664385 0.55511654335615 0.90202715593577 1.008 > 81 89 H 0.30511654335615 0.44488345664385 0.40202715593577 1.008 > 89 90 H 0.80511654335615 0.44488345664385 0.40202715593577 1.008 > 89 91 H 0.30511654335615 0.94488345664385 0.40202715593577 1.008 > 89 92 H 0.80511654335615 0.94488345664385 0.40202715593577 1.008 > 89 93 H 0.30511654335615 0.44488345664385 0.90202715593577 1.008 > 89 94 H 0.80511654335615 0.44488345664385 0.90202715593577 1.008 > 89 95 H 0.30511654335615 0.94488345664385 0.90202715593577 1.008 > 89 96 H 0.80511654335615 0.94488345664385 0.90202715593577 1.008 > 89 97 H 0.44488345664385 0.19488345664385 0.09797284406423 1.008 > 97 98 H 0.94488345664385 0.19488345664385 0.09797284406423 1.008 > 97 99 H 0.44488345664385 0.69488345664385 0.09797284406423 1.008 > 97 100 H 0.94488345664385 0.69488345664385 0.09797284406423 1.008 > 97 101 H 0.44488345664385 0.19488345664385 0.59797284406423 1.008 > 97 102 H 0.94488345664385 0.19488345664385 0.59797284406423 1.008 > 97 103 H 0.44488345664385 0.69488345664385 0.59797284406423 1.008 > 97 104 H 0.94488345664385 0.69488345664385 0.59797284406423 1.008 > 97 105 H 0.05511654335615 0.30511654335615 0.09797284406423 1.008 > 105 106 H 0.55511654335615 0.30511654335615 0.09797284406423 1.008 > 105 107 H 0.05511654335615 0.80511654335615 0.09797284406423 1.008 > 105 108 H 0.55511654335615 0.80511654335615 0.09797284406423 1.008 > 105 109 H 0.05511654335615 0.30511654335615 0.59797284406423 1.008 > 105 110 H 0.55511654335615 0.30511654335615 0.59797284406423 1.008 > 105 111 H 0.05511654335615 0.80511654335615 0.59797284406423 1.008 > 105 112 H 0.55511654335615 0.80511654335615 0.59797284406423 1.008 > 105 113 H 0.30511654335615 0.44488345664385 0.09797284406423 1.008 > 113 114 H 0.80511654335615 0.44488345664385 0.09797284406423 1.008 > 113 115 H 0.30511654335615 0.94488345664385 0.09797284406423 1.008 > 113 116 H 0.80511654335615 0.94488345664385 0.09797284406423 1.008 > 113 117 H 0.30511654335615 0.44488345664385 0.59797284406423 1.008 > 113 118 H 0.80511654335615 0.44488345664385 0.59797284406423 1.008 > 113 119 H 0.30511654335615 0.94488345664385 0.59797284406423 1.008 > 113 120 H 0.80511654335615 0.94488345664385 0.59797284406423 1.008 > 113 121 H 0.19488345664385 0.05511654335615 0.09797284406423 1.008 > 121 122 H 0.69488345664385 0.05511654335615 0.09797284406423 1.008 > 121 123 H 0.19488345664385 0.55511654335615 0.09797284406423 1.008 > 121 124 H 0.69488345664385 0.55511654335615 0.09797284406423 1.008 > 121 125 H 0.19488345664385 0.05511654335615 0.59797284406423 1.008 > 121 126 H 0.69488345664385 0.05511654335615 0.59797284406423 1.008 > 121 127 H 0.19488345664385 0.55511654335615 0.59797284406423 1.008 > 121 128 H 0.69488345664385 0.55511654335615 0.59797284406423 1.008 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3154860 0.0000000 0.0000000 0.0000000 3.3154860 0.0000000 0.0000000 0.0000000 3.4972760 -------------------------- Born effective charges -------------------------- 1 Rb 1.2759183 -0.0142133 0.0000000 0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 2 Rb 1.2759183 0.0142133 0.0000000 -0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 3 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 4 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 5 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 6 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 7 H -0.9921125 0.0818767 0.0000000 -0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 8 H -0.9921125 -0.0818767 0.0000000 0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 9 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 10 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 11 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 12 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 13 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 14 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 15 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 16 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 17 Pt -1.1651606 0.8513160 0.0000000 0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 18 Pt -1.1651606 -0.8513160 0.0000000 -0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) 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 2026-01-08 21:05:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:05:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.607649950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.607649950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.867054490000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Rb 0.68447879792079 0.18447879792079 0.50000000000000 85.468 4 Rb 0.31552120207921 0.81552120207921 0.50000000000000 85.468 5 Rb 0.81552120207921 0.68447879792079 0.50000000000000 85.468 6 Rb 0.18447879792079 0.31552120207921 0.50000000000000 85.468 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11023308671231 0.61023308671231 0.80405431187155 1.008 10 H 0.88976691328769 0.38976691328769 0.80405431187155 1.008 11 H 0.38976691328769 0.11023308671231 0.80405431187155 1.008 12 H 0.61023308671231 0.88976691328769 0.80405431187155 1.008 13 H 0.88976691328769 0.38976691328769 0.19594568812845 1.008 14 H 0.11023308671231 0.61023308671231 0.19594568812845 1.008 15 H 0.61023308671231 0.88976691328769 0.19594568812845 1.008 16 H 0.38976691328769 0.11023308671231 0.19594568812845 1.008 17 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 18 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.215299900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.215299900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.734108980000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 9 17 Rb 0.34223939896039 0.09223939896039 0.25000000000000 85.468 > 17 18 Rb 0.84223939896039 0.09223939896039 0.25000000000000 85.468 > 17 19 Rb 0.34223939896039 0.59223939896039 0.25000000000000 85.468 > 17 20 Rb 0.84223939896039 0.59223939896039 0.25000000000000 85.468 > 17 21 Rb 0.34223939896039 0.09223939896039 0.75000000000000 85.468 > 17 22 Rb 0.84223939896039 0.09223939896039 0.75000000000000 85.468 > 17 23 Rb 0.34223939896039 0.59223939896039 0.75000000000000 85.468 > 17 24 Rb 0.84223939896039 0.59223939896039 0.75000000000000 85.468 > 17 25 Rb 0.15776060103961 0.40776060103961 0.25000000000000 85.468 > 25 26 Rb 0.65776060103961 0.40776060103961 0.25000000000000 85.468 > 25 27 Rb 0.15776060103961 0.90776060103961 0.25000000000000 85.468 > 25 28 Rb 0.65776060103961 0.90776060103961 0.25000000000000 85.468 > 25 29 Rb 0.15776060103961 0.40776060103961 0.75000000000000 85.468 > 25 30 Rb 0.65776060103961 0.40776060103961 0.75000000000000 85.468 > 25 31 Rb 0.15776060103961 0.90776060103961 0.75000000000000 85.468 > 25 32 Rb 0.65776060103961 0.90776060103961 0.75000000000000 85.468 > 25 33 Rb 0.40776060103961 0.34223939896039 0.25000000000000 85.468 > 33 34 Rb 0.90776060103961 0.34223939896039 0.25000000000000 85.468 > 33 35 Rb 0.40776060103961 0.84223939896039 0.25000000000000 85.468 > 33 36 Rb 0.90776060103961 0.84223939896039 0.25000000000000 85.468 > 33 37 Rb 0.40776060103961 0.34223939896039 0.75000000000000 85.468 > 33 38 Rb 0.90776060103961 0.34223939896039 0.75000000000000 85.468 > 33 39 Rb 0.40776060103961 0.84223939896039 0.75000000000000 85.468 > 33 40 Rb 0.90776060103961 0.84223939896039 0.75000000000000 85.468 > 33 41 Rb 0.09223939896039 0.15776060103961 0.25000000000000 85.468 > 41 42 Rb 0.59223939896039 0.15776060103961 0.25000000000000 85.468 > 41 43 Rb 0.09223939896039 0.65776060103961 0.25000000000000 85.468 > 41 44 Rb 0.59223939896039 0.65776060103961 0.25000000000000 85.468 > 41 45 Rb 0.09223939896039 0.15776060103961 0.75000000000000 85.468 > 41 46 Rb 0.59223939896039 0.15776060103961 0.75000000000000 85.468 > 41 47 Rb 0.09223939896039 0.65776060103961 0.75000000000000 85.468 > 41 48 Rb 0.59223939896039 0.65776060103961 0.75000000000000 85.468 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05511654335615 0.30511654335615 0.40202715593577 1.008 > 65 66 H 0.55511654335615 0.30511654335615 0.40202715593577 1.008 > 65 67 H 0.05511654335615 0.80511654335615 0.40202715593577 1.008 > 65 68 H 0.55511654335615 0.80511654335615 0.40202715593577 1.008 > 65 69 H 0.05511654335615 0.30511654335615 0.90202715593577 1.008 > 65 70 H 0.55511654335615 0.30511654335615 0.90202715593577 1.008 > 65 71 H 0.05511654335615 0.80511654335615 0.90202715593577 1.008 > 65 72 H 0.55511654335615 0.80511654335615 0.90202715593577 1.008 > 65 73 H 0.44488345664385 0.19488345664385 0.40202715593577 1.008 > 73 74 H 0.94488345664385 0.19488345664385 0.40202715593577 1.008 > 73 75 H 0.44488345664385 0.69488345664385 0.40202715593577 1.008 > 73 76 H 0.94488345664385 0.69488345664385 0.40202715593577 1.008 > 73 77 H 0.44488345664385 0.19488345664385 0.90202715593577 1.008 > 73 78 H 0.94488345664385 0.19488345664385 0.90202715593577 1.008 > 73 79 H 0.44488345664385 0.69488345664385 0.90202715593577 1.008 > 73 80 H 0.94488345664385 0.69488345664385 0.90202715593577 1.008 > 73 81 H 0.19488345664385 0.05511654335615 0.40202715593577 1.008 > 81 82 H 0.69488345664385 0.05511654335615 0.40202715593577 1.008 > 81 83 H 0.19488345664385 0.55511654335615 0.40202715593577 1.008 > 81 84 H 0.69488345664385 0.55511654335615 0.40202715593577 1.008 > 81 85 H 0.19488345664385 0.05511654335615 0.90202715593577 1.008 > 81 86 H 0.69488345664385 0.05511654335615 0.90202715593577 1.008 > 81 87 H 0.19488345664385 0.55511654335615 0.90202715593577 1.008 > 81 88 H 0.69488345664385 0.55511654335615 0.90202715593577 1.008 > 81 89 H 0.30511654335615 0.44488345664385 0.40202715593577 1.008 > 89 90 H 0.80511654335615 0.44488345664385 0.40202715593577 1.008 > 89 91 H 0.30511654335615 0.94488345664385 0.40202715593577 1.008 > 89 92 H 0.80511654335615 0.94488345664385 0.40202715593577 1.008 > 89 93 H 0.30511654335615 0.44488345664385 0.90202715593577 1.008 > 89 94 H 0.80511654335615 0.44488345664385 0.90202715593577 1.008 > 89 95 H 0.30511654335615 0.94488345664385 0.90202715593577 1.008 > 89 96 H 0.80511654335615 0.94488345664385 0.90202715593577 1.008 > 89 97 H 0.44488345664385 0.19488345664385 0.09797284406423 1.008 > 97 98 H 0.94488345664385 0.19488345664385 0.09797284406423 1.008 > 97 99 H 0.44488345664385 0.69488345664385 0.09797284406423 1.008 > 97 100 H 0.94488345664385 0.69488345664385 0.09797284406423 1.008 > 97 101 H 0.44488345664385 0.19488345664385 0.59797284406423 1.008 > 97 102 H 0.94488345664385 0.19488345664385 0.59797284406423 1.008 > 97 103 H 0.44488345664385 0.69488345664385 0.59797284406423 1.008 > 97 104 H 0.94488345664385 0.69488345664385 0.59797284406423 1.008 > 97 105 H 0.05511654335615 0.30511654335615 0.09797284406423 1.008 > 105 106 H 0.55511654335615 0.30511654335615 0.09797284406423 1.008 > 105 107 H 0.05511654335615 0.80511654335615 0.09797284406423 1.008 > 105 108 H 0.55511654335615 0.80511654335615 0.09797284406423 1.008 > 105 109 H 0.05511654335615 0.30511654335615 0.59797284406423 1.008 > 105 110 H 0.55511654335615 0.30511654335615 0.59797284406423 1.008 > 105 111 H 0.05511654335615 0.80511654335615 0.59797284406423 1.008 > 105 112 H 0.55511654335615 0.80511654335615 0.59797284406423 1.008 > 105 113 H 0.30511654335615 0.44488345664385 0.09797284406423 1.008 > 113 114 H 0.80511654335615 0.44488345664385 0.09797284406423 1.008 > 113 115 H 0.30511654335615 0.94488345664385 0.09797284406423 1.008 > 113 116 H 0.80511654335615 0.94488345664385 0.09797284406423 1.008 > 113 117 H 0.30511654335615 0.44488345664385 0.59797284406423 1.008 > 113 118 H 0.80511654335615 0.44488345664385 0.59797284406423 1.008 > 113 119 H 0.30511654335615 0.94488345664385 0.59797284406423 1.008 > 113 120 H 0.80511654335615 0.94488345664385 0.59797284406423 1.008 > 113 121 H 0.19488345664385 0.05511654335615 0.09797284406423 1.008 > 121 122 H 0.69488345664385 0.05511654335615 0.09797284406423 1.008 > 121 123 H 0.19488345664385 0.55511654335615 0.09797284406423 1.008 > 121 124 H 0.69488345664385 0.55511654335615 0.09797284406423 1.008 > 121 125 H 0.19488345664385 0.05511654335615 0.59797284406423 1.008 > 121 126 H 0.69488345664385 0.05511654335615 0.59797284406423 1.008 > 121 127 H 0.19488345664385 0.55511654335615 0.59797284406423 1.008 > 121 128 H 0.69488345664385 0.55511654335615 0.59797284406423 1.008 > 121 129 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 129 130 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 129 131 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 129 132 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 129 133 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 129 134 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 129 135 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 129 136 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 129 137 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 137 138 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 137 139 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 137 140 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 137 141 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 137 142 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 137 143 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 137 144 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3154860 0.0000000 0.0000000 0.0000000 3.3154860 0.0000000 0.0000000 0.0000000 3.4972760 -------------------------- Born effective charges -------------------------- 1 Rb 1.2759183 -0.0142133 0.0000000 0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 2 Rb 1.2759183 0.0142133 0.0000000 -0.0142133 1.2759183 0.0000000 0.0000000 0.0000000 0.9529094 3 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 4 Rb 1.0164852 0.1478873 0.0000000 0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 5 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 6 Rb 1.0164852 -0.1478873 0.0000000 -0.1478873 1.0164852 0.0000000 0.0000000 0.0000000 1.2653631 7 H -0.9921125 0.0818767 0.0000000 -0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 8 H -0.9921125 -0.0818767 0.0000000 0.0818767 -0.9921125 0.0000000 0.0000000 0.0000000 -1.0521101 9 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 10 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 11 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 12 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 13 H -0.2879039 -0.1883240 0.4138066 -0.1883240 -0.2879039 0.4138066 0.4262574 0.4262574 -0.5297284 14 H -0.2879039 -0.1883240 -0.4138066 -0.1883240 -0.2879039 -0.4138066 -0.4262574 -0.4262574 -0.5297284 15 H -0.2879039 0.1883240 -0.4138066 0.1883240 -0.2879039 0.4138066 -0.4262574 0.4262574 -0.5297284 16 H -0.2879039 0.1883240 0.4138066 0.1883240 -0.2879039 -0.4138066 0.4262574 -0.4262574 -0.5297284 17 Pt -1.1651606 0.8513160 0.0000000 0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 18 Pt -1.1651606 -0.8513160 0.0000000 -0.8513160 -1.1651606 0.0000000 0.0000000 0.0000000 -0.3126120 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) 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 ... [ 7 7 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 323, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 9.869 ( 0.000 0.000 0.000) 0.000 10.349 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 15.013 ( 0.000 0.000 0.000) 0.000 20.156 ( 0.000 0.000 0.000) 0.000 20.156 ( 0.000 0.000 0.000) 0.000 22.099 ( 0.000 0.000 0.000) 0.000 22.103 ( 0.000 0.000 0.000) 0.000 22.331 ( 0.000 0.000 0.000) 0.000 22.331 ( 0.000 0.000 0.000) 0.000 22.457 ( 0.000 0.000 0.000) 0.000 22.479 ( 0.000 0.000 0.000) 0.000 22.865 ( 0.000 0.000 0.000) 0.000 22.865 ( 0.000 0.000 0.000) 0.000 22.981 ( 0.000 0.000 0.000) 0.000 22.993 ( 0.000 0.000 0.000) 0.000 23.296 ( 0.000 0.000 0.000) 0.000 23.296 ( 0.000 0.000 0.000) 0.000 51.536 ( 0.000 0.000 0.000) 0.000 51.649 ( 0.000 0.000 0.000) 0.000 52.071 ( 0.000 0.000 0.000) 0.000 52.071 ( 0.000 0.000 0.000) 0.000 62.680 ( 0.000 0.000 0.000) 0.000 62.680 ( 0.000 0.000 0.000) 0.000 62.822 ( 0.000 0.000 0.000) 0.000 62.845 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 12.052 0.000 0.000) 12.052 0.331 ( 17.326 0.000 0.000) 17.326 0.469 ( 24.057 0.000 0.000) 24.057 1.224 ( 0.819 0.000 0.000) 0.819 1.280 ( -4.016 0.000 0.000) 4.016 1.311 ( -0.723 0.000 0.000) 0.723 1.380 ( 1.218 0.000 0.000) 1.218 1.407 ( -3.274 0.000 0.000) 3.274 1.442 ( -0.977 0.000 0.000) 0.977 1.463 ( -2.849 0.000 0.000) 2.849 1.663 ( -0.009 0.000 0.000) 0.009 1.783 ( -3.398 0.000 0.000) 3.398 2.191 ( 0.693 0.000 0.000) 0.693 2.200 ( 2.425 0.000 0.000) 2.425 2.278 ( 0.148 0.000 0.000) 0.148 2.307 ( 2.275 0.000 0.000) 2.275 2.310 ( 0.504 0.000 0.000) 0.504 2.407 ( 2.284 0.000 0.000) 2.284 2.513 ( 8.578 0.000 0.000) 8.578 2.821 ( -1.883 0.000 0.000) 1.883 2.830 ( -4.628 0.000 0.000) 4.628 3.108 ( -1.640 0.000 0.000) 1.640 3.141 ( -0.963 0.000 0.000) 0.963 3.219 ( -1.439 0.000 0.000) 1.439 8.735 ( -0.476 0.000 0.000) 0.476 8.741 ( 0.104 0.000 0.000) 0.104 8.915 ( -2.243 0.000 0.000) 2.243 8.920 ( -1.741 0.000 0.000) 1.741 9.860 ( -0.697 0.000 0.000) 0.697 10.294 ( -5.600 0.000 0.000) 5.600 14.587 ( 3.571 0.000 0.000) 3.571 15.002 ( -1.268 0.000 0.000) 1.268 20.295 ( 14.396 0.000 0.000) 14.396 21.605 ( 3.553 0.000 0.000) 3.553 22.097 ( -0.110 0.000 0.000) 0.110 22.101 ( -0.210 0.000 0.000) 0.210 22.324 ( -0.839 0.000 0.000) 0.839 22.420 ( -4.232 0.000 0.000) 4.232 22.458 ( 0.143 0.000 0.000) 0.143 22.478 ( -0.093 0.000 0.000) 0.093 22.860 ( -0.441 0.000 0.000) 0.441 22.981 ( 0.064 0.000 0.000) 0.064 22.993 ( -0.069 0.000 0.000) 0.069 23.132 ( -5.920 0.000 0.000) 5.920 23.297 ( 0.058 0.000 0.000) 0.058 23.314 ( -0.168 0.000 0.000) 0.168 51.544 ( 0.766 0.000 0.000) 0.766 51.645 ( -0.392 0.000 0.000) 0.392 52.116 ( 4.649 0.000 0.000) 4.649 52.864 ( -4.096 0.000 0.000) 4.096 62.680 ( -0.020 0.000 0.000) 0.020 62.680 ( -0.018 0.000 0.000) 0.018 62.822 ( 0.060 0.000 0.000) 0.060 62.842 ( -0.254 0.000 0.000) 0.254 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 12.171 0.000 0.000) 12.171 0.645 ( 15.991 0.000 0.000) 15.991 0.885 ( 19.802 0.000 0.000) 19.802 1.136 ( -10.467 0.000 0.000) 10.467 1.244 ( 1.196 0.000 0.000) 1.196 1.280 ( -3.164 0.000 0.000) 3.164 1.375 ( -0.350 0.000 0.000) 0.350 1.386 ( -4.803 0.000 0.000) 4.803 1.402 ( 0.625 0.000 0.000) 0.625 1.419 ( -1.349 0.000 0.000) 1.349 1.658 ( -0.558 0.000 0.000) 0.558 1.713 ( -3.487 0.000 0.000) 3.487 2.208 ( 1.045 0.000 0.000) 1.045 2.236 ( 1.029 0.000 0.000) 1.029 2.300 ( 2.862 0.000 0.000) 2.862 2.351 ( 2.793 0.000 0.000) 2.793 2.356 ( 2.503 0.000 0.000) 2.503 2.477 ( 5.026 0.000 0.000) 5.026 2.681 ( 8.960 0.000 0.000) 8.960 2.711 ( -7.685 0.000 0.000) 7.685 2.768 ( -3.637 0.000 0.000) 3.637 3.055 ( -3.842 0.000 0.000) 3.842 3.125 ( -0.762 0.000 0.000) 0.762 3.183 ( -2.268 0.000 0.000) 2.268 8.725 ( -0.497 0.000 0.000) 0.497 8.742 ( -0.094 0.000 0.000) 0.094 8.865 ( -2.606 0.000 0.000) 2.606 8.880 ( -2.219 0.000 0.000) 2.219 9.855 ( 0.533 0.000 0.000) 0.533 10.156 ( -8.418 0.000 0.000) 8.418 14.677 ( 5.736 0.000 0.000) 5.736 14.963 ( -2.891 0.000 0.000) 2.891 20.667 ( 24.216 0.000 0.000) 24.216 21.670 ( 1.633 0.000 0.000) 1.633 22.095 ( -0.148 0.000 0.000) 0.148 22.096 ( -0.284 0.000 0.000) 0.284 22.295 ( -2.388 0.000 0.000) 2.388 22.297 ( -8.201 0.000 0.000) 8.201 22.462 ( 0.244 0.000 0.000) 0.244 22.476 ( -0.181 0.000 0.000) 0.181 22.852 ( -0.266 0.000 0.000) 0.266 22.983 ( 0.117 0.000 0.000) 0.117 22.991 ( -0.123 0.000 0.000) 0.123 23.002 ( -6.880 0.000 0.000) 6.880 23.298 ( 0.115 0.000 0.000) 0.115 23.310 ( -0.243 0.000 0.000) 0.243 51.564 ( 1.283 0.000 0.000) 1.283 51.634 ( -0.816 0.000 0.000) 0.816 52.238 ( 8.140 0.000 0.000) 8.140 52.754 ( -7.437 0.000 0.000) 7.437 62.680 ( -0.025 0.000 0.000) 0.025 62.680 ( -0.023 0.000 0.000) 0.023 62.824 ( 0.098 0.000 0.000) 0.098 62.836 ( -0.350 0.000 0.000) 0.350 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 12.425 0.000 0.000) 12.425 0.918 ( -12.301 0.000 0.000) 12.301 0.926 ( 13.796 0.000 0.000) 13.796 1.151 ( -8.229 0.000 0.000) 8.229 1.194 ( 9.787 0.000 0.000) 9.787 1.265 ( 0.788 0.000 0.000) 0.788 1.325 ( -1.035 0.000 0.000) 1.035 1.379 ( -1.826 0.000 0.000) 1.826 1.379 ( -1.297 0.000 0.000) 1.297 1.395 ( -1.106 0.000 0.000) 1.106 1.648 ( -0.145 0.000 0.000) 0.145 1.663 ( -1.777 0.000 0.000) 1.777 2.227 ( 0.946 0.000 0.000) 0.946 2.240 ( -0.352 0.000 0.000) 0.352 2.367 ( 2.786 0.000 0.000) 2.786 2.386 ( 0.473 0.000 0.000) 0.473 2.418 ( 5.461 0.000 0.000) 5.461 2.556 ( -8.380 0.000 0.000) 8.380 2.582 ( 5.809 0.000 0.000) 5.809 2.686 ( -5.067 0.000 0.000) 5.067 2.840 ( 7.686 0.000 0.000) 7.686 2.965 ( -5.691 0.000 0.000) 5.691 3.119 ( 0.379 0.000 0.000) 0.379 3.141 ( -1.910 0.000 0.000) 1.910 8.722 ( 0.268 0.000 0.000) 0.268 8.734 ( -0.775 0.000 0.000) 0.775 8.834 ( -0.479 0.000 0.000) 0.479 8.844 ( -1.420 0.000 0.000) 1.420 9.894 ( 3.881 0.000 0.000) 3.881 10.002 ( -7.402 0.000 0.000) 7.402 14.790 ( 5.964 0.000 0.000) 5.964 14.892 ( -4.706 0.000 0.000) 4.706 21.154 ( 25.978 0.000 0.000) 25.978 21.564 ( -15.027 0.000 0.000) 15.027 22.091 ( -0.218 0.000 0.000) 0.218 22.091 ( -0.184 0.000 0.000) 0.184 22.192 ( -0.808 0.000 0.000) 0.808 22.235 ( -3.657 0.000 0.000) 3.657 22.467 ( 0.278 0.000 0.000) 0.278 22.472 ( -0.251 0.000 0.000) 0.251 22.858 ( 1.067 0.000 0.000) 1.067 22.901 ( -3.745 0.000 0.000) 3.745 22.985 ( 0.149 0.000 0.000) 0.149 22.988 ( -0.151 0.000 0.000) 0.151 23.301 ( 0.180 0.000 0.000) 0.180 23.305 ( -0.239 0.000 0.000) 0.239 51.590 ( 1.419 0.000 0.000) 1.419 51.615 ( -1.211 0.000 0.000) 1.211 52.410 ( 9.781 0.000 0.000) 9.781 52.593 ( -9.463 0.000 0.000) 9.463 62.679 ( -0.006 0.000 0.000) 0.006 62.679 ( -0.016 0.000 0.000) 0.016 62.826 ( 0.163 0.000 0.000) 0.163 62.830 ( -0.279 0.000 0.000) 0.279 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 8.058 8.058 0.000) 11.396 0.341 ( 8.780 8.780 0.000) 12.417 0.725 ( 18.172 18.172 0.000) 25.699 1.190 ( -1.327 -1.327 0.000) 1.876 1.275 ( -1.498 -1.498 0.000) 2.118 1.322 ( -2.190 -2.190 0.000) 3.098 1.337 ( -5.467 -5.467 0.000) 7.732 1.386 ( 3.142 3.142 0.000) 4.443 1.435 ( -1.148 -1.148 0.000) 1.623 1.439 ( -2.546 -2.546 0.000) 3.601 1.675 ( 0.788 0.788 0.000) 1.114 1.775 ( -1.544 -1.544 0.000) 2.183 2.201 ( 0.980 0.980 0.000) 1.386 2.231 ( 2.665 2.665 0.000) 3.769 2.284 ( -0.082 -0.082 0.000) 0.116 2.296 ( 1.214 1.214 0.000) 1.716 2.310 ( 0.674 0.674 0.000) 0.954 2.420 ( 1.614 1.614 0.000) 2.283 2.619 ( 8.114 8.114 0.000) 11.475 2.803 ( -3.604 -3.604 0.000) 5.096 2.803 ( -1.817 -1.817 0.000) 2.569 3.108 ( -0.411 -0.411 0.000) 0.581 3.115 ( -1.961 -1.961 0.000) 2.773 3.190 ( -2.282 -2.282 0.000) 3.228 8.736 ( -0.195 -0.195 0.000) 0.276 8.736 ( -0.195 -0.195 0.000) 0.275 8.897 ( -2.003 -2.003 0.000) 2.833 8.897 ( -1.978 -1.978 0.000) 2.798 9.843 ( -1.441 -1.441 0.000) 2.038 10.237 ( -5.711 -5.711 0.000) 8.077 14.619 ( 3.321 3.321 0.000) 4.696 14.992 ( -1.032 -1.032 0.000) 1.459 20.199 ( 1.991 1.991 0.000) 2.816 21.912 ( 16.748 16.748 0.000) 23.685 22.023 ( -16.697 -16.697 0.000) 23.613 22.097 ( 0.037 0.037 0.000) 0.053 22.101 ( -0.046 -0.046 0.000) 0.065 22.459 ( 0.129 0.129 0.000) 0.182 22.478 ( -0.083 -0.083 0.000) 0.118 22.540 ( 3.842 3.842 0.000) 5.433 22.810 ( -1.806 -1.806 0.000) 2.554 22.982 ( 0.054 0.054 0.000) 0.077 22.992 ( -0.066 -0.066 0.000) 0.093 23.202 ( 0.615 0.615 0.000) 0.870 23.284 ( -0.492 -0.492 0.000) 0.695 23.323 ( 0.480 0.480 0.000) 0.678 51.551 ( 0.708 0.708 0.000) 1.001 51.642 ( -0.336 -0.336 0.000) 0.475 52.125 ( 2.581 2.581 0.000) 3.650 52.829 ( -4.105 -4.105 0.000) 5.805 62.680 ( -0.029 -0.029 0.000) 0.042 62.680 ( -0.019 -0.019 0.000) 0.027 62.823 ( 0.028 0.028 0.000) 0.040 62.852 ( 0.231 0.231 0.000) 0.326 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 10.505 4.025 0.000) 11.250 0.587 ( 14.984 -1.369 0.000) 15.047 1.060 ( 16.415 13.844 0.000) 21.473 1.139 ( -10.681 0.081 0.000) 10.681 1.174 ( -1.171 -3.774 0.000) 3.952 1.280 ( -1.948 -2.431 0.000) 3.115 1.310 ( 0.735 -5.946 0.000) 5.991 1.353 ( -5.010 -3.186 0.000) 5.937 1.403 ( -2.025 -1.950 0.000) 2.811 1.457 ( 2.587 5.158 0.000) 5.770 1.683 ( -0.087 2.299 0.000) 2.301 1.733 ( -2.422 1.464 0.000) 2.830 2.225 ( 1.479 1.680 0.000) 2.238 2.271 ( 1.081 3.297 0.000) 3.470 2.291 ( 1.552 -1.144 0.000) 1.928 2.334 ( 2.344 -1.036 0.000) 2.563 2.352 ( 3.027 0.317 0.000) 3.044 2.477 ( 4.429 0.084 0.000) 4.430 2.691 ( -7.024 -0.974 0.000) 7.091 2.753 ( -3.510 -1.624 0.000) 3.868 2.776 ( 7.292 6.884 0.000) 10.028 3.070 ( -2.770 0.808 0.000) 2.886 3.091 ( -1.413 -2.597 0.000) 2.957 3.149 ( -1.956 -3.221 0.000) 3.769 8.725 ( -0.557 0.045 0.000) 0.559 8.738 ( -0.030 -0.458 0.000) 0.459 8.847 ( -2.672 -1.782 0.000) 3.212 8.858 ( -2.177 -2.211 0.000) 3.103 9.822 ( -0.344 -3.128 0.000) 3.147 10.098 ( -8.476 -5.886 0.000) 10.319 14.703 ( 5.294 2.629 0.000) 5.911 14.960 ( -2.466 -0.372 0.000) 2.494 20.405 ( 17.689 -15.536 0.000) 23.543 21.644 ( -20.408 -20.041 0.000) 28.602 22.090 ( 0.144 0.250 0.000) 0.289 22.096 ( -0.220 -0.092 0.000) 0.238 22.237 ( 13.643 20.791 0.000) 24.867 22.463 ( 0.219 0.090 0.000) 0.237 22.475 ( -0.164 -0.056 0.000) 0.173 22.579 ( 0.620 9.361 0.000) 9.381 22.805 ( 1.034 -2.974 0.000) 3.148 22.983 ( 0.101 0.028 0.000) 0.105 22.990 ( -0.115 -0.055 0.000) 0.128 23.130 ( -6.788 9.317 0.000) 11.527 23.289 ( 0.596 -0.893 0.000) 1.073 23.323 ( -0.370 1.435 0.000) 1.482 51.569 ( 1.179 0.546 0.000) 1.299 51.632 ( -0.714 -0.178 0.000) 0.736 52.219 ( 6.997 -1.025 0.000) 7.071 52.715 ( -7.711 -4.267 0.000) 8.813 62.679 ( -0.029 -0.041 0.000) 0.050 62.680 ( -0.032 -0.031 0.000) 0.045 62.824 ( 0.118 0.020 0.000) 0.120 62.847 ( -0.524 0.700 0.000) 0.875 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 11.569 1.725 0.000) 11.697 0.862 ( 13.684 -3.907 0.000) 14.231 0.923 ( -11.920 0.450 0.000) 11.929 1.082 ( -8.940 -4.539 0.000) 10.027 1.251 ( 0.589 -1.743 0.000) 1.840 1.272 ( -1.476 -1.999 0.000) 2.485 1.332 ( 1.490 -4.488 0.000) 4.729 1.343 ( 9.568 8.428 0.000) 12.750 1.365 ( -1.968 -3.177 0.000) 3.737 1.466 ( -2.587 7.692 0.000) 8.116 1.678 ( 0.015 3.024 0.000) 3.024 1.694 ( -1.631 2.845 0.000) 3.279 2.252 ( 1.381 2.493 0.000) 2.850 2.273 ( -0.661 3.160 0.000) 3.229 2.340 ( 2.787 -3.200 0.000) 4.243 2.363 ( 0.386 -2.651 0.000) 2.679 2.421 ( 4.702 1.114 0.000) 4.832 2.542 ( -7.893 -0.348 0.000) 7.901 2.574 ( 5.520 -0.835 0.000) 5.583 2.674 ( -4.881 -1.311 0.000) 5.054 2.903 ( 5.899 5.037 0.000) 7.757 3.000 ( -4.545 2.590 0.000) 5.231 3.083 ( 0.800 -3.253 0.000) 3.350 3.113 ( -1.968 -2.367 0.000) 3.078 8.721 ( 0.180 -0.106 0.000) 0.209 8.731 ( -0.682 -0.273 0.000) 0.735 8.814 ( -0.560 -1.960 0.000) 2.038 8.823 ( -1.352 -2.097 0.000) 2.495 9.846 ( 3.211 -4.747 0.000) 5.731 9.945 ( -7.151 -5.696 0.000) 9.142 14.806 ( 5.424 1.650 0.000) 5.669 14.898 ( -4.174 0.582 0.000) 4.215 20.799 ( 23.100 -24.825 0.000) 33.910 21.237 ( -22.876 -26.914 0.000) 35.323 22.090 ( 0.030 -0.033 0.000) 0.044 22.092 ( -0.186 -0.076 0.000) 0.201 22.454 ( 8.902 23.906 0.000) 25.509 22.467 ( 0.251 0.038 0.000) 0.254 22.472 ( -0.227 -0.014 0.000) 0.227 22.561 ( -2.812 15.803 0.000) 16.052 22.855 ( 4.696 1.219 0.000) 4.851 22.982 ( -8.200 9.278 0.000) 12.382 22.985 ( 0.132 -0.005 0.000) 0.132 22.988 ( -0.138 -0.034 0.000) 0.143 23.301 ( 0.627 0.029 0.000) 0.628 23.313 ( -0.632 0.905 0.000) 1.104 51.593 ( 1.289 0.312 0.000) 1.327 51.615 ( -1.082 0.053 0.000) 1.084 52.374 ( 9.167 -3.240 0.000) 9.723 52.551 ( -9.396 -4.238 0.000) 10.307 62.679 ( -0.005 -0.047 0.000) 0.048 62.679 ( -0.022 -0.044 0.000) 0.049 62.828 ( 0.329 0.136 0.000) 0.356 62.836 ( -0.566 0.440 0.000) 0.717 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 6.935 6.935 0.000) 9.808 0.652 ( 7.688 7.688 0.000) 10.873 1.096 ( -6.656 -6.656 0.000) 9.412 1.116 ( -2.640 -2.640 0.000) 3.734 1.218 ( -1.368 -1.368 0.000) 1.935 1.228 ( -2.651 -2.651 0.000) 3.749 1.262 ( -4.895 -4.895 0.000) 6.922 1.333 ( 12.893 12.893 0.000) 18.233 1.351 ( -3.290 -3.290 0.000) 4.652 1.555 ( 4.600 4.600 0.000) 6.505 1.728 ( 2.055 2.055 0.000) 2.906 1.752 ( 0.455 0.455 0.000) 0.643 2.264 ( -1.048 -1.048 0.000) 1.482 2.265 ( 2.469 2.469 0.000) 3.492 2.320 ( -0.663 -0.663 0.000) 0.937 2.332 ( 2.362 2.362 0.000) 3.340 2.386 ( 3.136 3.136 0.000) 4.436 2.491 ( 1.900 1.900 0.000) 2.688 2.645 ( -3.852 -3.852 0.000) 5.447 2.708 ( -3.129 -3.129 0.000) 4.425 2.895 ( 4.221 4.221 0.000) 5.969 3.030 ( -1.386 -1.386 0.000) 1.961 3.067 ( -3.658 -3.658 0.000) 5.174 3.113 ( 0.890 0.890 0.000) 1.259 8.726 ( -0.305 -0.305 0.000) 0.432 8.727 ( -0.283 -0.283 0.000) 0.400 8.807 ( -2.454 -2.454 0.000) 3.470 8.808 ( -2.440 -2.440 0.000) 3.451 9.760 ( -2.801 -2.801 0.000) 3.961 9.957 ( -8.416 -8.416 0.000) 11.902 14.768 ( 4.071 4.071 0.000) 5.757 14.946 ( -1.281 -1.281 0.000) 1.811 20.275 ( 1.739 1.739 0.000) 2.460 21.189 ( -24.658 -24.658 0.000) 34.872 22.089 ( -0.092 -0.092 0.000) 0.130 22.093 ( -0.191 -0.191 0.000) 0.269 22.465 ( 0.153 0.153 0.000) 0.216 22.474 ( -0.112 -0.112 0.000) 0.158 22.637 ( 11.413 11.413 0.000) 16.141 22.718 ( 11.881 11.881 0.000) 16.802 22.761 ( -0.890 -0.890 0.000) 1.258 22.984 ( 0.058 0.058 0.000) 0.082 22.989 ( -0.092 -0.092 0.000) 0.130 23.251 ( 2.063 2.063 0.000) 2.917 23.266 ( -0.445 -0.445 0.000) 0.629 23.357 ( 1.423 1.423 0.000) 2.013 51.583 ( 0.886 0.886 0.000) 1.253 51.627 ( -0.426 -0.426 0.000) 0.603 52.231 ( 2.636 2.636 0.000) 3.728 52.601 ( -7.483 -7.483 0.000) 10.583 62.678 ( -0.043 -0.043 0.000) 0.061 62.679 ( -0.047 -0.047 0.000) 0.067 62.825 ( 0.118 0.118 0.000) 0.167 62.851 ( -0.311 -0.311 0.000) 0.439 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 8.960 3.218 0.000) 9.520 0.836 ( 10.875 1.528 0.000) 10.982 0.927 ( -9.889 -0.346 0.000) 9.895 1.025 ( -8.163 -1.348 0.000) 8.273 1.183 ( -1.151 -4.881 0.000) 5.015 1.193 ( -1.727 -5.014 0.000) 5.303 1.236 ( 2.248 -4.838 0.000) 5.335 1.289 ( -3.195 -4.474 0.000) 5.498 1.540 ( 7.848 10.122 0.000) 12.808 1.608 ( 0.327 6.518 0.000) 6.526 1.750 ( 0.359 4.299 0.000) 4.314 1.753 ( -0.165 3.214 0.000) 3.219 2.267 ( 1.313 -3.719 0.000) 3.944 2.299 ( -1.628 -3.732 0.000) 4.072 2.311 ( 2.262 3.477 0.000) 4.148 2.343 ( -0.916 3.868 0.000) 3.975 2.460 ( 4.571 2.945 0.000) 5.437 2.554 ( 4.361 -1.151 0.000) 4.510 2.555 ( -5.322 1.248 0.000) 5.467 2.638 ( -4.274 -2.452 0.000) 4.928 2.929 ( 1.224 -3.686 0.000) 3.884 2.976 ( -3.727 -4.973 0.000) 6.214 3.077 ( 3.028 3.686 0.000) 4.770 3.117 ( -0.906 2.757 0.000) 2.902 8.718 ( -0.054 -0.103 0.000) 0.116 8.724 ( -0.395 -0.416 0.000) 0.574 8.770 ( -0.829 -2.358 0.000) 2.499 8.776 ( -1.158 -2.643 0.000) 2.886 9.741 ( 1.214 -5.645 0.000) 5.774 9.812 ( -6.236 -7.633 0.000) 9.857 14.846 ( 3.926 2.333 0.000) 4.567 14.909 ( -2.693 0.428 0.000) 2.727 20.431 ( 13.776 -12.995 0.000) 18.938 20.760 ( -20.621 -22.051 0.000) 30.190 22.088 ( 0.001 -0.107 0.000) 0.107 22.090 ( -0.153 -0.140 0.000) 0.208 22.468 ( 0.175 0.061 0.000) 0.185 22.471 ( -0.157 -0.033 0.000) 0.160 22.705 ( 1.512 3.060 0.000) 3.414 22.729 ( -1.276 2.800 0.000) 3.077 22.985 ( 0.086 0.002 0.000) 0.086 22.987 ( -0.101 -0.051 0.000) 0.114 23.017 ( 13.192 15.150 0.000) 20.088 23.192 ( -5.785 8.699 0.000) 10.447 23.307 ( 2.330 1.182 0.000) 2.613 23.351 ( -1.930 3.718 0.000) 4.189 51.600 ( 0.925 0.463 0.000) 1.034 51.616 ( -0.720 -0.006 0.000) 0.720 52.316 ( 6.133 -2.311 0.000) 6.554 52.451 ( -7.974 -5.823 0.000) 9.874 62.678 ( -0.011 -0.056 0.000) 0.057 62.678 ( -0.029 -0.058 0.000) 0.065 62.830 ( 0.408 0.032 0.000) 0.409 62.840 ( -0.692 -0.086 0.000) 0.697 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 4.243 4.243 0.000) 6.000 0.894 ( -3.262 -3.262 0.000) 4.613 0.912 ( 5.944 5.944 0.000) 8.406 1.014 ( -2.069 -2.069 0.000) 2.926 1.081 ( -3.166 -3.166 0.000) 4.477 1.111 ( -3.779 -3.779 0.000) 5.345 1.182 ( -0.493 -0.493 0.000) 0.697 1.212 ( -3.276 -3.276 0.000) 4.633 1.677 ( 3.864 3.864 0.000) 5.464 1.691 ( 2.050 2.050 0.000) 2.899 1.811 ( 2.530 2.530 0.000) 3.579 1.818 ( 2.118 2.118 0.000) 2.996 2.220 ( -0.900 -0.900 0.000) 1.273 2.238 ( -2.512 -2.512 0.000) 3.553 2.372 ( 2.701 2.701 0.000) 3.820 2.395 ( 0.873 0.873 0.000) 1.234 2.524 ( 3.500 3.500 0.000) 4.950 2.546 ( 0.815 0.815 0.000) 1.153 2.568 ( -0.569 -0.569 0.000) 0.805 2.586 ( -2.888 -2.888 0.000) 4.085 2.855 ( -2.108 -2.108 0.000) 2.981 2.880 ( -4.217 -4.217 0.000) 5.964 3.145 ( 2.469 2.469 0.000) 3.492 3.158 ( 0.998 0.998 0.000) 1.412 8.717 ( -0.163 -0.163 0.000) 0.230 8.717 ( -0.197 -0.197 0.000) 0.279 8.737 ( -1.020 -1.020 0.000) 1.442 8.738 ( -1.074 -1.074 0.000) 1.518 9.666 ( -1.637 -1.637 0.000) 2.315 9.692 ( -4.369 -4.369 0.000) 6.179 14.886 ( 1.789 1.789 0.000) 2.530 14.908 ( -0.567 -0.567 0.000) 0.802 20.317 ( 0.524 0.524 0.000) 0.740 20.438 ( -11.999 -11.999 0.000) 16.970 22.087 ( -0.035 -0.035 0.000) 0.049 22.087 ( -0.096 -0.096 0.000) 0.136 22.469 ( 0.066 0.066 0.000) 0.093 22.470 ( -0.053 -0.053 0.000) 0.075 22.731 ( 0.578 0.578 0.000) 0.817 22.739 ( -0.321 -0.321 0.000) 0.454 22.986 ( 0.023 0.023 0.000) 0.032 22.986 ( -0.045 -0.045 0.000) 0.063 23.215 ( 4.768 4.768 0.000) 6.743 23.253 ( -0.199 -0.199 0.000) 0.281 23.375 ( 5.164 5.164 0.000) 7.303 23.420 ( 1.375 1.375 0.000) 1.944 51.609 ( 0.396 0.396 0.000) 0.559 51.614 ( -0.192 -0.192 0.000) 0.272 52.302 ( 0.981 0.981 0.000) 1.387 52.352 ( -4.273 -4.273 0.000) 6.043 62.677 ( -0.029 -0.029 0.000) 0.042 62.677 ( -0.021 -0.021 0.000) 0.030 62.830 ( 0.119 0.119 0.000) 0.168 62.835 ( -0.355 -0.355 0.000) 0.502 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.000 0.000 12.692) 12.692 0.244 ( 0.000 0.000 12.692) 12.692 0.570 ( 0.000 0.000 29.404) 29.404 1.101 ( 0.000 0.000 -13.192) 13.192 1.101 ( 0.000 0.000 -13.192) 13.192 1.257 ( 0.000 -0.000 0.391) 0.391 1.257 ( -0.000 -0.000 0.391) 0.391 1.343 ( 0.000 0.000 3.507) 3.507 1.632 ( 0.000 0.000 3.389) 3.389 1.632 ( 0.000 0.000 3.389) 3.389 1.688 ( 0.000 0.000 7.064) 7.064 1.688 ( -0.000 -0.000 7.064) 7.064 2.164 ( -0.000 -0.000 -0.864) 0.864 2.256 ( 0.000 0.000 -3.821) 3.821 2.263 ( 0.000 0.000 -1.699) 1.699 2.263 ( -0.000 0.000 -1.699) 1.699 2.277 ( -0.000 -0.000 0.951) 0.951 2.359 ( 0.000 0.000 -2.913) 2.913 2.480 ( -0.000 -0.000 7.778) 7.778 2.839 ( -0.000 0.000 -3.628) 3.628 2.839 ( 0.000 0.000 -3.628) 3.628 3.134 ( -0.000 -0.000 1.504) 1.504 3.155 ( 0.000 0.000 0.215) 0.215 3.203 ( 0.000 0.000 -3.477) 3.477 8.748 ( 0.000 0.000 0.852) 0.852 8.748 ( 0.000 0.000 0.852) 0.852 8.964 ( 0.000 0.000 2.673) 2.673 8.964 ( 0.000 0.000 2.673) 2.673 9.855 ( -0.000 -0.000 -1.351) 1.351 10.264 ( -0.000 -0.000 -7.794) 7.794 15.457 ( 0.000 0.000 43.703) 43.703 17.374 ( -0.000 -0.000 21.921) 21.921 20.175 ( 0.000 -0.000 1.967) 1.967 20.175 ( 0.000 0.000 1.967) 1.967 22.106 ( -0.000 -0.000 0.318) 0.318 22.106 ( 0.000 0.000 0.764) 0.764 22.368 ( 0.000 0.000 3.754) 3.754 22.368 ( -0.000 -0.000 3.754) 3.754 22.458 ( 0.000 0.000 0.176) 0.176 22.477 ( -0.000 -0.000 -0.189) 0.189 22.861 ( 0.000 0.000 -0.361) 0.361 22.861 ( 0.000 0.000 -0.361) 0.361 22.977 ( 0.000 0.000 -0.354) 0.354 23.014 ( 0.000 0.000 -0.465) 0.465 23.292 ( 0.000 0.000 -0.468) 0.468 23.292 ( 0.000 0.000 -0.468) 0.468 51.676 ( 0.000 0.000 2.740) 2.740 52.006 ( -0.000 -0.000 -6.509) 6.509 52.006 ( 0.000 0.000 -6.509) 6.509 53.342 ( 0.000 0.000 0.469) 0.469 62.685 ( 0.000 -0.000 0.471) 0.471 62.685 ( 0.000 0.000 0.471) 0.471 62.824 ( 0.000 0.000 0.228) 0.228 62.844 ( 0.000 0.000 -0.132) 0.132 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 9.704 0.000 10.559) 14.341 0.403 ( 13.282 0.000 6.804) 14.923 0.694 ( 13.425 0.000 21.050) 24.967 1.082 ( -2.170 0.000 -12.280) 12.470 1.108 ( 0.813 0.000 -11.873) 11.900 1.248 ( -0.883 0.000 -0.814) 1.201 1.355 ( 1.139 0.000 4.478) 4.620 1.366 ( 4.405 0.000 -5.413) 6.979 1.609 ( -2.342 0.000 2.733) 3.599 1.626 ( -0.964 0.000 7.876) 7.934 1.667 ( -1.411 0.000 2.950) 3.270 1.700 ( 0.680 0.000 4.692) 4.741 2.186 ( 1.862 0.000 -1.619) 2.468 2.219 ( -2.386 0.000 -0.558) 2.450 2.265 ( 0.545 0.000 -2.020) 2.092 2.288 ( 2.343 0.000 -1.649) 2.865 2.297 ( 2.026 0.000 0.242) 2.041 2.384 ( 2.693 0.000 -2.337) 3.566 2.546 ( 6.160 0.000 4.644) 7.715 2.804 ( -3.641 0.000 -2.789) 4.586 2.858 ( 0.586 0.000 -0.573) 0.820 3.112 ( -2.744 0.000 0.481) 2.785 3.142 ( -4.232 0.000 -5.128) 6.649 3.143 ( -0.761 0.000 0.465) 0.891 8.745 ( -0.383 0.000 0.897) 0.976 8.749 ( 0.053 0.000 0.807) 0.809 8.945 ( -1.830 0.000 3.076) 3.579 8.956 ( -1.038 0.000 3.288) 3.448 9.846 ( -0.764 0.000 -1.327) 1.531 10.216 ( -4.865 0.000 -7.142) 8.641 15.441 ( -1.669 0.000 43.309) 43.341 16.018 ( -60.404 0.000 89.116) 107.658 20.313 ( 14.299 0.000 1.862) 14.420 21.126 ( 39.213 0.000 -33.792) 51.765 22.104 ( -0.177 0.000 0.347) 0.389 22.104 ( -0.162 0.000 0.717) 0.735 22.351 ( -3.467 0.000 -0.805) 3.560 22.353 ( -1.733 0.000 2.915) 3.391 22.460 ( 0.132 0.000 0.165) 0.211 22.477 ( -0.059 0.000 -0.143) 0.154 22.853 ( -0.820 0.000 -0.773) 1.127 22.913 ( 1.994 0.000 -5.769) 6.104 22.979 ( 0.222 0.000 -0.176) 0.284 23.026 ( 0.564 0.000 -1.821) 1.906 23.286 ( -0.241 0.000 -0.830) 0.865 23.291 ( -0.009 0.000 -0.528) 0.528 51.678 ( 0.223 0.000 3.303) 3.311 51.882 ( -9.007 0.000 10.546) 13.869 52.047 ( 4.229 0.000 -6.885) 8.080 52.946 ( -21.179 0.000 7.912) 22.609 62.684 ( -0.087 0.000 0.396) 0.405 62.705 ( 0.628 0.000 0.686) 0.930 62.829 ( 0.449 0.000 0.979) 1.076 62.843 ( -0.089 0.000 0.018) 0.091 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 7.437 0.000 8.772) 11.500 0.664 ( 13.445 0.000 1.838) 13.570 0.997 ( 15.643 0.000 7.787) 17.474 1.015 ( -4.714 0.000 -7.788) 9.104 1.135 ( 2.621 0.000 -5.879) 6.437 1.227 ( -1.310 0.000 -2.781) 3.074 1.357 ( -4.548 0.000 -0.644) 4.593 1.383 ( 1.754 0.000 5.527) 5.798 1.555 ( -3.014 0.000 1.964) 3.597 1.590 ( -2.625 0.000 10.707) 11.024 1.655 ( -0.118 0.000 -0.068) 0.136 1.697 ( -0.914 0.000 4.081) 4.182 2.196 ( 0.010 0.000 -0.855) 0.855 2.215 ( 0.946 0.000 -2.141) 2.341 2.297 ( 2.869 0.000 -1.413) 3.198 2.338 ( 2.621 0.000 -1.755) 3.154 2.343 ( 2.697 0.000 -0.415) 2.729 2.456 ( 4.423 0.000 -1.974) 4.843 2.679 ( 7.256 0.000 0.775) 7.297 2.712 ( -5.609 0.000 -0.396) 5.623 2.833 ( -3.109 0.000 4.370) 5.363 3.038 ( -4.813 0.000 -1.674) 5.096 3.087 ( -1.466 0.000 -8.440) 8.566 3.126 ( -1.239 0.000 0.511) 1.340 8.736 ( -0.404 0.000 1.029) 1.105 8.749 ( -0.169 0.000 0.675) 0.696 8.906 ( -1.995 0.000 4.089) 4.549 8.926 ( -1.911 0.000 4.465) 4.857 9.838 ( 0.277 0.000 -1.531) 1.556 10.096 ( -7.333 0.000 -5.518) 9.177 15.397 ( -2.877 0.000 42.842) 42.938 15.415 ( -13.333 0.000 65.897) 67.232 20.684 ( 24.210 0.000 1.727) 24.272 21.561 ( 12.609 0.000 -12.152) 17.512 22.100 ( -0.237 0.000 0.422) 0.484 22.101 ( -0.167 0.000 0.583) 0.606 22.216 ( -10.202 0.000 -5.049) 11.384 22.298 ( -4.238 0.000 0.340) 4.251 22.463 ( 0.209 0.000 0.120) 0.241 22.475 ( -0.156 0.000 -0.089) 0.179 22.836 ( -0.751 0.000 -1.569) 1.739 22.903 ( -2.357 0.000 -5.594) 6.070 22.984 ( 0.305 0.000 0.133) 0.332 23.014 ( -1.154 0.000 -0.146) 1.163 23.287 ( 0.217 0.000 -1.420) 1.436 23.291 ( -0.011 0.000 -0.689) 0.690 51.684 ( 0.406 0.000 4.959) 4.976 51.760 ( -3.992 0.000 14.542) 15.080 52.158 ( 7.394 0.000 -7.914) 10.830 52.673 ( -10.702 0.000 -5.769) 12.158 62.683 ( -0.030 0.000 0.284) 0.286 62.703 ( -0.549 0.000 1.128) 1.255 62.837 ( 0.287 0.000 1.588) 1.614 62.841 ( -0.074 0.000 0.420) 0.426 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 7.671 0.000 2.037) 7.937 0.814 ( -2.252 0.000 -4.891) 5.385 0.989 ( 6.680 0.000 2.591) 7.164 1.112 ( -1.598 0.000 -5.516) 5.743 1.204 ( -0.871 0.000 -4.679) 4.760 1.237 ( -6.095 0.000 -0.583) 6.122 1.305 ( 11.178 0.000 9.459) 14.643 1.411 ( 0.271 0.000 6.600) 6.606 1.505 ( -1.972 0.000 3.211) 3.768 1.523 ( -4.183 0.000 6.998) 8.153 1.660 ( 0.634 0.000 2.402) 2.484 1.676 ( -1.085 0.000 3.732) 3.887 2.208 ( 0.891 0.000 -1.529) 1.770 2.221 ( -0.300 0.000 -1.903) 1.926 2.359 ( 2.584 0.000 -1.232) 2.863 2.373 ( 0.803 0.000 -1.379) 1.596 2.402 ( 4.326 0.000 -1.354) 4.533 2.492 ( -2.863 0.000 -3.329) 4.391 2.651 ( 1.639 0.000 3.367) 3.744 2.731 ( -4.424 0.000 3.556) 5.676 2.830 ( 5.746 0.000 -1.554) 5.953 2.940 ( -5.561 0.000 -3.058) 6.347 3.080 ( 0.462 0.000 -5.109) 5.130 3.099 ( -1.429 0.000 -1.072) 1.787 8.733 ( 0.158 0.000 1.024) 1.036 8.741 ( -0.553 0.000 0.738) 0.922 8.882 ( -0.286 0.000 4.932) 4.940 8.894 ( -1.350 0.000 5.006) 5.185 9.869 ( 3.266 0.000 -2.267) 3.976 9.962 ( -6.426 0.000 -3.675) 7.403 15.310 ( -0.463 0.000 50.313) 50.315 15.340 ( -2.820 0.000 44.206) 44.296 21.174 ( 26.337 0.000 2.028) 26.415 21.583 ( -13.154 0.000 1.795) 13.276 22.085 ( 0.161 0.000 -6.406) 6.408 22.096 ( -0.208 0.000 0.477) 0.520 22.103 ( 0.790 0.000 -2.774) 2.884 22.193 ( -6.584 0.000 -4.191) 7.805 22.467 ( 0.233 0.000 0.042) 0.237 22.471 ( -0.216 0.000 -0.038) 0.220 22.832 ( 0.416 0.000 -2.347) 2.383 22.856 ( -2.126 0.000 -3.594) 4.176 22.991 ( 0.349 0.000 0.367) 0.507 22.998 ( -0.542 0.000 0.494) 0.734 23.290 ( 0.080 0.000 -1.222) 1.225 23.291 ( -0.013 0.000 -0.924) 0.925 51.694 ( 0.676 0.000 7.605) 7.635 51.713 ( -1.491 0.000 11.075) 11.174 52.315 ( 8.998 0.000 -9.174) 12.851 52.489 ( -9.421 0.000 -9.512) 13.388 62.685 ( 0.220 0.000 0.367) 0.428 62.692 ( -0.539 0.000 0.745) 0.920 62.840 ( 0.061 0.000 1.433) 1.434 62.840 ( -0.010 0.000 0.950) 0.950 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 7.051 7.051 7.237) 12.321 0.509 ( 5.835 5.835 13.092) 15.476 0.840 ( 13.526 13.526 12.046) 22.606 1.054 ( -2.207 -2.207 -11.308) 11.731 1.132 ( 1.488 1.488 -10.027) 10.245 1.241 ( -0.797 -0.797 0.973) 1.489 1.341 ( 0.308 0.308 -0.470) 0.641 1.403 ( 0.571 0.571 -0.057) 0.809 1.555 ( -4.278 -4.278 9.196) 11.007 1.647 ( 1.059 1.059 -0.144) 1.504 1.680 ( -1.075 -1.075 5.872) 6.065 1.685 ( 0.545 0.545 1.923) 2.071 2.206 ( -0.834 -0.834 -0.648) 1.346 2.206 ( 1.615 1.615 -2.627) 3.481 2.277 ( 0.714 0.714 -0.665) 1.209 2.302 ( 1.950 1.950 -1.575) 3.176 2.303 ( 1.070 1.070 0.635) 1.641 2.401 ( 2.021 2.021 -1.974) 3.473 2.617 ( 6.190 6.190 1.667) 8.911 2.775 ( -3.303 -3.303 -2.960) 5.530 2.853 ( -0.591 -0.591 2.003) 2.170 3.104 ( -2.955 -2.955 -6.665) 7.867 3.112 ( -0.862 -0.862 0.616) 1.366 3.119 ( -1.977 -1.977 0.147) 2.800 8.744 ( -0.241 -0.241 0.753) 0.827 8.747 ( -0.136 -0.136 0.940) 0.959 8.932 ( -1.541 -1.541 3.559) 4.173 8.941 ( -1.413 -1.413 3.961) 4.437 9.832 ( -1.322 -1.322 -1.141) 2.190 10.167 ( -4.947 -4.947 -6.458) 9.521 15.426 ( -1.496 -1.496 42.859) 42.911 15.663 ( -24.032 -24.032 81.062) 87.899 20.217 ( 1.948 1.948 1.912) 3.354 21.600 ( 29.253 29.253 -27.115) 49.464 22.059 ( -16.850 -16.850 3.738) 24.121 22.103 ( -0.138 -0.138 0.496) 0.532 22.103 ( -0.120 -0.120 0.490) 0.518 22.461 ( 0.112 0.112 0.148) 0.217 22.476 ( -0.068 -0.068 -0.141) 0.171 22.514 ( 4.789 4.789 -0.740) 6.813 22.804 ( -1.825 -1.825 -0.672) 2.667 22.959 ( 0.672 0.672 -3.348) 3.481 22.986 ( 0.417 0.417 -0.051) 0.592 23.080 ( 3.749 3.749 -6.177) 8.140 23.280 ( -0.462 -0.462 -0.414) 0.773 23.292 ( 0.125 0.125 -1.065) 1.080 51.680 ( 0.222 0.222 3.833) 3.846 51.831 ( -4.722 -4.722 15.178) 16.582 52.055 ( 2.294 2.294 -7.082) 7.790 52.807 ( -10.535 -10.535 0.822) 14.921 62.686 ( 0.031 0.031 0.561) 0.563 62.707 ( -0.049 -0.049 1.014) 1.016 62.833 ( 0.265 0.265 1.305) 1.357 62.846 ( 0.146 0.146 -0.375) 0.428 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 7.666 3.360 6.642) 10.685 0.661 ( 11.122 0.786 7.330) 13.343 0.997 ( -3.825 -1.199 -7.173) 8.217 1.090 ( 7.877 5.799 -3.885) 10.525 1.183 ( 7.464 6.263 3.041) 10.207 1.221 ( -1.251 -0.628 0.017) 1.399 1.329 ( -3.807 -1.930 -0.154) 4.272 1.392 ( 0.274 -0.244 3.590) 3.609 1.474 ( -3.615 -5.958 8.271) 10.815 1.638 ( -2.481 1.637 8.921) 9.403 1.666 ( 0.606 1.238 -4.035) 4.264 1.696 ( 0.014 0.962 2.697) 2.863 2.204 ( 0.796 0.968 -1.531) 1.979 2.236 ( 1.439 1.239 -3.101) 3.636 2.292 ( 1.086 0.306 -0.662) 1.308 2.334 ( 1.835 -0.677 -0.067) 1.957 2.353 ( 3.032 1.378 -0.759) 3.416 2.462 ( 4.083 0.757 -1.440) 4.395 2.679 ( -4.815 -1.570 -1.018) 5.166 2.740 ( 3.813 2.520 -0.913) 4.661 2.830 ( -1.092 0.720 3.886) 4.101 3.039 ( -4.006 -0.807 -4.788) 6.295 3.069 ( -1.631 -1.366 -3.827) 4.378 3.106 ( -0.844 -1.532 0.232) 1.764 8.736 ( -0.427 -0.071 0.898) 0.997 8.745 ( -0.163 -0.371 0.738) 0.842 8.894 ( -2.004 -1.146 4.719) 5.253 8.909 ( -1.832 -1.670 5.084) 5.656 9.811 ( -0.494 -2.676 -1.094) 2.933 10.046 ( -7.370 -5.072 -4.776) 10.142 15.364 ( -8.056 -4.183 60.882) 61.555 15.387 ( -2.596 -1.033 42.217) 42.309 20.419 ( 17.459 -15.319 1.469) 23.273 21.670 ( -19.766 -18.108 2.421) 26.916 22.071 ( 12.741 14.699 -10.250) 21.987 22.100 ( -0.207 -0.107 0.304) 0.383 22.110 ( 5.226 6.454 -4.058) 9.243 22.464 ( 0.188 0.074 0.101) 0.226 22.474 ( -0.138 -0.036 -0.109) 0.180 22.559 ( 0.432 9.748 -1.324) 9.847 22.791 ( 0.329 -2.537 -1.202) 2.826 22.953 ( -1.188 1.336 -3.729) 4.135 22.991 ( 0.254 0.448 0.321) 0.607 23.081 ( -3.231 7.726 -3.440) 9.053 23.281 ( 0.476 -0.748 -0.830) 1.214 23.295 ( 0.142 0.463 -1.554) 1.628 51.686 ( 0.399 0.215 5.367) 5.386 51.752 ( -3.084 -0.812 14.586) 14.931 52.140 ( 6.377 -1.088 -7.828) 10.156 52.621 ( -9.371 -5.166 -7.453) 13.040 62.685 ( -0.030 0.182 0.552) 0.582 62.701 ( -0.506 -0.226 1.145) 1.272 62.837 ( 0.168 -0.010 1.502) 1.511 62.845 ( -0.170 0.266 -0.125) 0.339 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 7.124 2.272 2.397) 7.853 0.818 ( -0.548 0.641 -2.791) 2.916 0.967 ( 5.928 -1.401 4.368) 7.496 1.113 ( -4.029 0.124 -1.437) 4.279 1.194 ( -1.029 -1.085 -2.953) 3.310 1.218 ( -4.612 -1.573 -1.628) 5.138 1.364 ( 5.792 2.065 5.659) 8.357 1.417 ( -1.098 -2.132 5.909) 6.377 1.452 ( 5.310 0.514 5.548) 7.697 1.572 ( -5.033 3.831 6.559) 9.112 1.677 ( 0.557 1.741 -0.291) 1.851 1.688 ( -0.669 1.688 2.174) 2.832 2.229 ( 1.537 2.185 -1.929) 3.295 2.249 ( -0.295 2.537 -2.347) 3.469 2.326 ( 2.474 -2.754 -1.396) 3.956 2.355 ( -0.029 -2.361 -0.900) 2.527 2.413 ( 3.603 1.326 -0.992) 3.965 2.491 ( -3.231 0.247 -2.794) 4.278 2.630 ( 2.527 -1.711 2.864) 4.185 2.715 ( -4.703 -1.631 3.336) 5.992 2.881 ( 4.529 3.983 -3.055) 6.760 2.961 ( -4.117 1.099 -4.387) 6.116 3.060 ( 0.589 -1.500 -2.541) 3.009 3.083 ( -1.470 -1.000 -0.521) 1.853 8.732 ( 0.090 -0.153 0.937) 0.953 8.739 ( -0.475 -0.298 0.705) 0.901 8.870 ( -0.400 -1.222 5.659) 5.803 8.879 ( -1.215 -1.459 5.694) 6.002 9.828 ( 2.676 -4.074 -1.634) 5.141 9.914 ( -6.204 -4.897 -2.933) 8.431 15.303 ( 0.175 -0.628 48.334) 48.338 15.335 ( -2.638 -0.507 43.201) 43.284 20.813 ( 23.268 -24.808 1.371) 34.040 21.258 ( -23.387 -27.086 2.081) 35.846 22.095 ( -0.010 -0.036 0.504) 0.505 22.096 ( -0.139 -0.087 0.408) 0.439 22.373 ( 12.055 25.304 -8.554) 29.305 22.467 ( 0.210 0.029 0.031) 0.214 22.471 ( -0.188 0.006 -0.050) 0.195 22.527 ( -4.437 17.336 -3.525) 18.239 22.819 ( 2.875 -0.394 -2.884) 4.092 22.898 ( -4.697 3.977 -5.394) 8.184 22.998 ( 0.537 0.817 0.738) 1.225 23.019 ( -2.115 3.304 0.708) 3.987 23.289 ( 0.381 -0.090 -1.057) 1.127 23.295 ( -0.170 0.420 -1.416) 1.487 51.696 ( 0.645 0.188 7.781) 7.810 51.713 ( -1.330 0.033 10.984) 11.064 52.281 ( 8.417 -3.062 -8.961) 12.669 52.448 ( -9.115 -4.103 -9.547) 13.823 62.686 ( 0.142 0.149 0.579) 0.615 62.691 ( -0.416 -0.027 0.828) 0.927 62.839 ( 0.096 -0.107 1.159) 1.167 62.842 ( -0.176 0.045 0.547) 0.576 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 6.826 6.826 3.583) 10.297 0.712 ( 5.505 5.505 10.028) 12.696 0.972 ( -1.533 -1.533 -4.275) 4.793 1.142 ( 0.790 0.790 -6.565) 6.659 1.202 ( -1.355 -1.355 2.445) 3.106 1.280 ( -3.852 -3.852 1.381) 5.619 1.321 ( 2.009 2.009 1.483) 3.204 1.349 ( -6.234 -6.234 10.044) 13.365 1.421 ( 7.610 7.610 5.578) 12.122 1.646 ( 0.360 0.360 5.111) 5.136 1.701 ( 1.611 1.611 -2.111) 3.106 1.730 ( 1.798 1.798 0.406) 2.575 2.236 ( 2.319 2.319 -2.235) 3.968 2.238 ( -0.204 -0.204 -2.721) 2.737 2.304 ( -0.202 -0.202 -0.866) 0.911 2.337 ( 0.941 0.941 -0.403) 1.390 2.390 ( 2.578 2.578 -0.650) 3.703 2.491 ( 2.428 2.428 -0.051) 3.434 2.624 ( -3.858 -3.858 -2.183) 5.877 2.736 ( -2.373 -2.373 2.266) 4.050 2.884 ( 3.149 3.149 -1.646) 4.748 2.994 ( -3.268 -3.268 -5.913) 7.504 3.042 ( -0.742 -0.742 1.080) 1.506 3.100 ( 0.426 0.426 -1.146) 1.295 8.732 ( -0.328 -0.328 0.570) 0.734 8.738 ( -0.343 -0.343 0.863) 0.990 8.866 ( -1.665 -1.665 5.972) 6.419 8.874 ( -1.825 -1.825 6.570) 7.059 9.756 ( -2.551 -2.551 -0.413) 3.632 9.924 ( -7.306 -7.306 -3.013) 10.762 15.301 ( -1.934 -1.934 51.248) 51.321 15.360 ( -1.805 -1.805 41.056) 41.135 20.290 ( 1.589 1.589 1.542) 2.726 21.214 ( -25.068 -25.068 2.520) 35.541 22.095 ( -0.126 -0.126 0.548) 0.576 22.097 ( -0.178 -0.178 0.351) 0.432 22.465 ( 0.126 0.126 0.058) 0.187 22.473 ( -0.096 -0.096 -0.080) 0.158 22.540 ( 20.647 20.647 -12.321) 31.692 22.670 ( 3.610 3.610 -1.845) 5.429 22.757 ( -0.816 -0.816 -0.462) 1.242 22.960 ( -0.163 -0.163 -2.858) 2.867 23.001 ( 0.865 0.865 0.915) 1.528 23.206 ( 3.059 3.059 -4.913) 6.546 23.263 ( -0.389 -0.389 -0.236) 0.599 23.307 ( 0.688 0.688 -2.898) 3.057 51.692 ( 0.387 0.387 6.542) 6.565 51.733 ( -1.139 -1.139 13.279) 13.377 52.148 ( 2.289 2.289 -8.319) 8.927 52.497 ( -7.576 -7.576 -9.284) 14.177 62.688 ( 0.076 0.076 0.865) 0.872 62.696 ( -0.289 -0.289 1.103) 1.176 62.836 ( -0.085 -0.085 1.166) 1.172 62.846 ( -0.238 -0.238 -0.456) 0.567 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 5.123 5.543 3.762) 8.433 0.847 ( 2.606 2.492 1.667) 3.972 0.959 ( 3.962 0.702 4.990) 6.410 1.118 ( -7.985 0.373 4.874) 9.362 1.159 ( -0.212 -2.554 -1.648) 3.047 1.186 ( -2.541 -1.946 0.351) 3.220 1.296 ( -0.226 -7.891 5.567) 9.660 1.309 ( -1.230 -5.356 2.409) 6.001 1.584 ( 6.779 8.196 4.232) 11.447 1.649 ( -0.702 3.538 3.351) 4.924 1.724 ( 1.111 3.108 -1.855) 3.786 1.744 ( -0.488 4.055 -0.321) 4.096 2.250 ( 1.595 -2.788 -1.834) 3.699 2.279 ( 0.179 0.685 -2.147) 2.261 2.293 ( 1.023 -0.242 -1.223) 1.613 2.333 ( -1.536 2.582 -1.295) 3.271 2.446 ( 3.234 2.086 -1.595) 4.166 2.508 ( -2.729 1.523 -2.344) 3.907 2.594 ( 3.001 -2.132 1.504) 3.977 2.672 ( -4.186 -2.821 2.750) 5.748 2.910 ( 0.531 -1.667 -2.591) 3.127 2.936 ( -2.425 -3.360 -3.845) 5.653 3.065 ( 2.309 2.594 -0.259) 3.482 3.098 ( -0.890 2.194 -1.406) 2.754 8.728 ( -0.051 -0.310 0.643) 0.716 8.731 ( -0.344 -0.447 0.628) 0.844 8.843 ( -0.558 -1.440 7.262) 7.424 8.847 ( -0.912 -1.669 7.399) 7.640 9.737 ( 0.967 -4.964 -0.348) 5.069 9.798 ( -5.429 -6.651 -1.266) 8.678 15.294 ( 0.879 -0.241 44.106) 44.115 15.323 ( -1.963 -0.770 41.077) 41.132 20.444 ( 13.783 -13.157 1.318) 19.100 20.777 ( -20.992 -22.346 1.700) 30.706 22.093 ( -0.039 -0.132 0.472) 0.492 22.094 ( -0.124 -0.145 0.401) 0.444 22.468 ( 0.147 0.047 0.005) 0.154 22.471 ( -0.134 -0.031 -0.043) 0.144 22.696 ( 1.534 3.939 -1.019) 4.348 22.716 ( -0.612 5.090 -1.805) 5.435 22.874 ( 8.851 7.506 -8.971) 14.669 22.949 ( -1.236 0.975 -4.184) 4.471 23.045 ( 4.915 6.031 0.763) 7.818 23.165 ( -5.604 9.417 -2.892) 11.333 23.288 ( 1.543 -0.008 -1.648) 2.257 23.309 ( -0.648 1.255 -2.924) 3.247 51.701 ( 0.563 0.338 8.351) 8.377 51.714 ( -0.847 0.017 10.712) 10.746 52.225 ( 5.661 -2.364 -8.962) 10.860 52.351 ( -7.559 -5.611 -9.505) 13.378 62.689 ( 0.060 0.126 0.971) 0.981 62.691 ( -0.173 -0.014 1.018) 1.032 62.835 ( 0.057 -0.290 0.581) 0.652 62.839 ( -0.346 -0.313 -0.060) 0.471 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 4.189 4.189 3.066) 6.671 0.910 ( 4.283 4.283 8.073) 10.093 0.987 ( 2.734 2.734 4.889) 6.233 1.102 ( -5.055 -5.055 8.523) 11.124 1.108 ( -1.906 -1.906 2.446) 3.640 1.137 ( -3.455 -3.455 2.637) 5.552 1.179 ( -0.510 -0.510 -0.145) 0.736 1.219 ( -3.692 -3.692 0.728) 5.271 1.687 ( 2.352 2.352 0.925) 3.452 1.694 ( 1.198 1.198 0.347) 1.729 1.792 ( 3.407 3.407 -1.303) 4.991 1.809 ( 1.873 1.873 -0.661) 2.730 2.211 ( -0.698 -0.698 -0.917) 1.347 2.230 ( -2.422 -2.422 -0.766) 3.510 2.349 ( 2.846 2.846 -2.470) 4.723 2.374 ( 0.629 0.629 -2.483) 2.638 2.491 ( 2.788 2.788 -2.479) 4.657 2.543 ( -0.634 -0.634 -2.455) 2.613 2.553 ( 0.600 0.600 0.601) 1.040 2.611 ( -3.513 -3.513 1.593) 5.217 2.867 ( -1.577 -1.577 0.939) 2.420 2.874 ( -2.343 -2.343 -0.345) 3.331 3.118 ( 2.083 2.083 -2.176) 3.662 3.130 ( 0.754 0.754 -2.493) 2.712 8.722 ( -0.163 -0.163 0.484) 0.536 8.724 ( -0.290 -0.290 0.517) 0.660 8.823 ( -0.560 -0.560 8.600) 8.636 8.824 ( -0.679 -0.679 8.759) 8.811 9.670 ( -1.484 -1.484 0.458) 2.149 9.693 ( -3.848 -3.848 0.137) 5.443 15.296 ( 0.447 0.447 40.686) 40.691 15.308 ( -0.773 -0.773 39.738) 39.753 20.327 ( 0.420 0.420 0.982) 1.148 20.449 ( -12.239 -12.239 1.117) 17.345 22.091 ( -0.053 -0.053 0.431) 0.437 22.091 ( -0.089 -0.089 0.407) 0.426 22.469 ( 0.054 0.054 -0.020) 0.079 22.470 ( -0.047 -0.047 -0.036) 0.075 22.728 ( 0.683 0.683 -0.306) 1.013 22.736 ( -0.284 -0.284 -0.222) 0.459 22.947 ( 1.132 1.132 -4.619) 4.888 22.956 ( -0.045 -0.045 -3.457) 3.458 23.199 ( 6.275 6.275 -2.072) 9.113 23.252 ( -0.168 -0.168 -0.053) 0.244 23.311 ( 2.837 2.837 -5.532) 6.834 23.340 ( 0.852 0.852 -6.992) 7.095 51.708 ( 0.351 0.351 9.259) 9.272 51.713 ( -0.165 -0.165 10.160) 10.163 52.208 ( 0.825 0.825 -9.282) 9.355 52.256 ( -4.109 -4.109 -9.438) 11.083 62.691 ( 0.049 0.049 1.219) 1.221 62.691 ( 0.002 0.002 1.202) 1.202 62.830 ( -0.125 -0.125 0.032) 0.180 62.832 ( -0.305 -0.305 -0.233) 0.490 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 11.441) 11.441 0.476 ( 0.000 0.000 11.441) 11.441 0.865 ( 0.000 0.000 -10.331) 10.331 0.865 ( 0.000 0.000 -10.331) 10.331 1.101 ( -0.000 -0.000 26.283) 26.283 1.290 ( 0.000 0.000 2.346) 2.346 1.290 ( 0.000 0.000 2.346) 2.346 1.432 ( -0.000 -0.000 5.529) 5.529 1.631 ( 0.000 0.000 -0.815) 0.815 1.631 ( -0.000 -0.000 -0.815) 0.815 1.799 ( -0.000 0.000 0.881) 0.881 1.799 ( 0.000 0.000 0.881) 0.881 2.134 ( -0.000 -0.000 -2.336) 2.336 2.198 ( 0.000 0.000 -2.279) 2.279 2.255 ( -0.000 -0.000 1.904) 1.904 2.255 ( 0.000 0.000 1.904) 1.904 2.282 ( 0.000 0.000 -5.054) 5.054 2.301 ( 0.000 0.000 1.462) 1.462 2.627 ( 0.000 0.000 7.104) 7.104 2.748 ( 0.000 0.000 -5.654) 5.654 2.748 ( 0.000 0.000 -5.654) 5.654 3.107 ( 0.000 0.000 -6.499) 6.499 3.161 ( 0.000 0.000 0.418) 0.418 3.175 ( -0.000 -0.000 2.682) 2.682 8.769 ( 0.000 0.000 1.215) 1.215 8.769 ( 0.000 0.000 1.215) 1.215 9.031 ( -0.000 -0.000 4.172) 4.172 9.031 ( -0.000 0.000 4.172) 4.172 9.822 ( 0.000 0.000 -2.079) 2.079 10.104 ( -0.000 -0.000 -8.063) 8.063 16.488 ( -0.000 -0.000 60.000) 60.000 17.915 ( 0.000 0.000 32.662) 32.662 20.224 ( 0.000 0.000 2.981) 2.981 20.224 ( 0.000 0.000 2.981) 2.981 22.114 ( -0.000 -0.000 0.508) 0.508 22.126 ( 0.000 0.000 1.242) 1.242 22.463 ( 0.000 0.000 0.269) 0.269 22.465 ( 0.000 0.000 6.145) 6.145 22.465 ( -0.000 -0.000 6.145) 6.145 22.473 ( -0.000 -0.000 -0.290) 0.290 22.851 ( -0.000 -0.000 -0.806) 0.806 22.851 ( 0.000 0.000 -0.806) 0.806 22.968 ( 0.000 0.000 -0.566) 0.566 23.002 ( 0.000 0.000 -0.739) 0.739 23.279 ( 0.000 0.000 -0.811) 0.811 23.279 ( 0.000 0.000 -0.811) 0.811 51.744 ( 0.000 0.000 4.073) 4.073 51.846 ( 0.000 0.000 -9.634) 9.634 51.846 ( 0.000 0.000 -9.634) 9.634 53.354 ( 0.000 0.000 0.714) 0.714 62.695 ( 0.000 0.000 0.422) 0.422 62.695 ( 0.000 0.000 0.422) 0.422 62.830 ( 0.000 0.000 0.349) 0.349 62.841 ( 0.000 0.000 -0.182) 0.182 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 7.449 0.000 8.281) 11.139 0.599 ( 9.940 0.000 10.325) 14.332 0.869 ( 0.709 0.000 -8.501) 8.531 0.877 ( 1.315 0.000 -8.018) 8.125 1.151 ( 5.294 0.000 20.176) 20.859 1.260 ( -2.719 0.000 1.708) 3.211 1.336 ( 4.021 0.000 2.647) 4.814 1.454 ( 1.898 0.000 5.487) 5.806 1.603 ( -3.021 0.000 -0.516) 3.065 1.641 ( 0.870 0.000 -0.545) 1.026 1.779 ( -1.892 0.000 1.936) 2.707 1.813 ( 1.113 0.000 1.904) 2.206 2.141 ( 0.865 0.000 -2.792) 2.923 2.179 ( -0.934 0.000 -2.645) 2.805 2.248 ( -0.871 0.000 1.369) 1.622 2.258 ( 1.188 0.000 -1.694) 2.069 2.313 ( 1.189 0.000 1.149) 1.654 2.336 ( 4.388 0.000 -1.571) 4.660 2.644 ( 1.717 0.000 3.791) 4.162 2.726 ( -2.181 0.000 -5.103) 5.550 2.801 ( 5.128 0.000 -3.520) 6.220 3.044 ( -5.948 0.000 -5.525) 8.118 3.124 ( -4.369 0.000 0.685) 4.423 3.166 ( -0.530 0.000 1.897) 1.970 8.766 ( -0.333 0.000 1.215) 1.259 8.769 ( -0.066 0.000 1.151) 1.153 9.022 ( -0.823 0.000 4.769) 4.839 9.035 ( 0.169 0.000 4.700) 4.704 9.814 ( -0.674 0.000 -1.963) 2.075 10.069 ( -3.556 0.000 -7.445) 8.251 16.465 ( -2.356 0.000 59.622) 59.669 17.368 ( -40.911 0.000 57.148) 70.283 20.359 ( 14.080 0.000 2.845) 14.365 20.686 ( 34.783 0.000 -13.574) 37.337 22.113 ( -0.117 0.000 0.537) 0.549 22.123 ( -0.277 0.000 1.176) 1.208 22.405 ( -6.713 0.000 5.271) 8.535 22.428 ( -3.836 0.000 4.685) 6.054 22.464 ( 0.086 0.000 0.266) 0.280 22.475 ( -0.032 0.000 0.105) 0.110 22.831 ( -1.799 0.000 -1.603) 2.410 22.845 ( -0.850 0.000 -2.474) 2.616 22.975 ( 0.617 0.000 -0.227) 0.657 23.005 ( 0.218 0.000 -0.866) 0.893 23.273 ( -0.491 0.000 -0.712) 0.865 23.278 ( -0.123 0.000 -0.858) 0.867 51.756 ( 1.298 0.000 4.049) 4.252 51.859 ( 1.146 0.000 -7.988) 8.070 51.882 ( 3.707 0.000 -9.271) 9.985 53.098 ( -22.506 0.000 7.059) 23.587 62.692 ( -0.252 0.000 0.329) 0.414 62.703 ( 0.477 0.000 -0.332) 0.582 62.842 ( 0.202 0.000 -0.070) 0.214 62.848 ( 1.521 0.000 0.642) 1.651 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 6.656 0.000 1.745) 6.881 0.741 ( 3.970 0.000 10.671) 11.385 0.916 ( 4.545 0.000 -7.915) 9.127 0.926 ( 4.564 0.000 -0.486) 4.590 1.199 ( -3.627 0.000 -0.075) 3.627 1.273 ( 5.502 0.000 7.171) 9.038 1.408 ( 3.683 0.000 9.778) 10.448 1.489 ( 1.630 0.000 4.949) 5.211 1.533 ( -3.318 0.000 -0.877) 3.432 1.654 ( 0.092 0.000 0.613) 0.620 1.742 ( -1.426 0.000 3.539) 3.816 1.819 ( -0.819 0.000 4.374) 4.450 2.163 ( 1.200 0.000 -3.016) 3.246 2.187 ( 1.082 0.000 -0.374) 1.145 2.241 ( 1.325 0.000 -2.944) 3.228 2.298 ( 2.680 0.000 -2.176) 3.453 2.343 ( 1.900 0.000 0.329) 1.928 2.421 ( 4.104 0.000 -1.051) 4.237 2.674 ( -2.909 0.000 -3.789) 4.777 2.686 ( 2.742 0.000 -1.546) 3.148 2.898 ( -1.992 0.000 2.438) 3.148 2.928 ( 0.702 0.000 -6.908) 6.943 3.010 ( -7.318 0.000 -0.800) 7.361 3.149 ( -1.499 0.000 1.748) 2.303 8.758 ( -0.360 0.000 1.214) 1.266 8.765 ( -0.290 0.000 1.013) 1.053 9.007 ( -0.633 0.000 6.156) 6.189 9.031 ( -0.569 0.000 6.144) 6.170 9.804 ( -0.063 0.000 -1.911) 1.912 9.982 ( -5.315 0.000 -5.845) 7.900 16.412 ( -2.820 0.000 59.163) 59.230 16.741 ( -23.848 0.000 67.539) 71.625 20.728 ( 24.202 0.000 2.674) 24.349 21.267 ( 26.076 0.000 -15.891) 30.537 22.110 ( -0.127 0.000 0.620) 0.633 22.116 ( -0.629 0.000 0.992) 1.175 22.196 ( -15.506 0.000 2.454) 15.699 22.310 ( -8.952 0.000 0.990) 9.006 22.466 ( 0.123 0.000 0.180) 0.218 22.473 ( -0.134 0.000 -0.116) 0.177 22.798 ( -1.383 0.000 -2.344) 2.721 22.819 ( -1.678 0.000 -3.485) 3.868 22.986 ( 0.524 0.000 0.059) 0.528 23.005 ( -0.184 0.000 -0.631) 0.657 23.267 ( -0.045 0.000 -0.780) 0.782 23.275 ( -0.173 0.000 -0.946) 0.961 51.790 ( 2.269 0.000 4.210) 4.782 51.877 ( 0.443 0.000 -3.827) 3.852 51.981 ( 6.778 0.000 -8.375) 10.775 52.675 ( -20.346 0.000 6.967) 21.506 62.688 ( -0.146 0.000 0.169) 0.223 62.705 ( -0.285 0.000 -0.445) 0.529 62.848 ( 0.408 0.000 0.205) 0.457 62.869 ( 0.477 0.000 1.068) 1.169 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 1.267 0.000 0.651) 1.425 0.776 ( 0.650 0.000 5.976) 6.011 1.010 ( 4.784 0.000 -4.128) 6.319 1.044 ( 5.033 0.000 3.449) 6.101 1.142 ( -0.295 0.000 -1.449) 1.478 1.250 ( -6.752 0.000 2.298) 7.132 1.503 ( 2.211 0.000 0.469) 2.260 1.509 ( 0.437 0.000 2.743) 2.777 1.523 ( 4.836 0.000 9.742) 10.876 1.621 ( -3.772 0.000 4.696) 6.024 1.745 ( 1.598 0.000 4.059) 4.363 1.786 ( -2.340 0.000 4.973) 5.496 2.181 ( 0.713 0.000 -1.988) 2.112 2.190 ( -0.299 0.000 -0.024) 0.299 2.311 ( 4.249 0.000 -3.357) 5.415 2.338 ( 1.034 0.000 -1.995) 2.247 2.383 ( 2.738 0.000 -0.358) 2.761 2.449 ( -2.282 0.000 -0.788) 2.414 2.661 ( 2.826 0.000 -3.358) 4.389 2.742 ( 0.334 0.000 -7.793) 7.800 2.780 ( -2.703 0.000 1.060) 2.904 2.870 ( -7.032 0.000 -2.854) 7.589 3.026 ( 5.106 0.000 0.374) 5.120 3.105 ( -3.226 0.000 1.526) 3.569 8.755 ( 0.005 0.000 1.146) 1.146 8.759 ( -0.363 0.000 1.011) 1.075 9.004 ( 0.316 0.000 7.286) 7.293 9.016 ( -0.887 0.000 7.299) 7.352 9.822 ( 2.122 0.000 -2.498) 3.278 9.886 ( -4.551 0.000 -3.939) 6.019 16.381 ( 0.204 0.000 60.230) 60.230 16.451 ( -8.376 0.000 63.949) 64.496 21.225 ( 27.255 0.000 3.119) 27.432 21.605 ( 0.166 0.000 -0.922) 0.937 21.894 ( -5.145 0.000 -8.204) 9.684 22.091 ( -12.917 0.000 -5.083) 13.881 22.111 ( -0.932 0.000 0.065) 0.935 22.112 ( -0.252 0.000 0.861) 0.897 22.468 ( 0.120 0.000 0.063) 0.135 22.470 ( -0.125 0.000 -0.061) 0.139 22.784 ( -0.124 0.000 -2.462) 2.465 22.792 ( -0.990 0.000 -2.878) 3.044 22.995 ( 0.362 0.000 0.044) 0.365 23.001 ( -0.290 0.000 -0.192) 0.348 23.269 ( 0.144 0.000 -0.950) 0.961 23.272 ( -0.166 0.000 -0.994) 1.008 51.835 ( 2.316 0.000 3.569) 4.255 51.870 ( -1.212 0.000 0.750) 1.426 52.136 ( 9.743 0.000 -5.804) 11.341 52.355 ( -13.978 0.000 -0.085) 13.978 62.688 ( 0.254 0.000 0.065) 0.262 62.696 ( -0.521 0.000 -0.113) 0.534 62.858 ( 0.572 0.000 0.573) 0.810 62.868 ( -0.434 0.000 0.972) 1.064 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 4.763 4.763 8.869) 11.136 0.714 ( 7.875 7.875 9.124) 14.397 0.876 ( 0.849 0.849 -6.442) 6.553 0.891 ( 1.750 1.750 -7.564) 7.959 1.205 ( 5.269 5.269 14.119) 15.965 1.278 ( -0.526 -0.526 2.610) 2.714 1.324 ( 1.237 1.237 3.547) 3.955 1.471 ( 1.027 1.027 5.120) 5.322 1.605 ( -0.630 -0.630 -0.303) 0.941 1.624 ( -0.929 -0.929 0.355) 1.361 1.757 ( -1.617 -1.617 2.146) 3.136 1.818 ( 0.075 0.075 2.595) 2.597 2.145 ( 0.618 0.618 -3.174) 3.292 2.186 ( 0.207 0.207 -1.430) 1.460 2.253 ( 1.007 1.007 -2.322) 2.724 2.270 ( 0.612 0.612 0.492) 0.996 2.319 ( 0.650 0.650 0.966) 1.334 2.358 ( 3.011 3.011 -1.820) 4.631 2.661 ( 1.668 1.668 1.029) 2.573 2.698 ( -2.611 -2.611 -4.871) 6.113 2.848 ( 4.115 4.115 -1.513) 6.012 2.992 ( -5.014 -5.014 -4.873) 8.604 3.121 ( -1.887 -1.887 0.203) 2.676 3.135 ( -1.768 -1.768 1.799) 3.081 8.762 ( -0.348 -0.348 1.088) 1.194 8.767 ( -0.146 -0.146 1.184) 1.201 9.021 ( -0.410 -0.410 5.487) 5.518 9.032 ( -0.056 -0.056 5.344) 5.345 9.803 ( -1.019 -1.019 -1.758) 2.274 10.034 ( -3.565 -3.565 -6.783) 8.452 16.441 ( -2.313 -2.313 59.179) 59.269 17.071 ( -25.150 -25.150 64.477) 73.637 20.265 ( 1.842 1.842 2.904) 3.901 21.149 ( 32.423 32.423 -17.863) 49.210 22.112 ( -0.100 -0.100 0.557) 0.575 22.120 ( -0.248 -0.248 1.113) 1.167 22.156 ( -17.331 -17.331 6.121) 25.262 22.464 ( 0.068 0.068 0.226) 0.246 22.473 ( -0.036 -0.036 -0.193) 0.200 22.535 ( 2.976 2.976 2.625) 4.960 22.785 ( -1.790 -1.790 -1.372) 2.880 22.886 ( 0.657 0.657 -3.648) 3.765 22.986 ( 0.661 0.661 0.014) 0.935 23.024 ( 1.754 1.754 -1.368) 2.833 23.269 ( -0.364 -0.364 -0.660) 0.836 23.275 ( -0.132 -0.132 -0.819) 0.840 51.769 ( 1.321 1.321 4.420) 4.799 51.881 ( 1.654 1.654 -10.374) 10.635 51.892 ( 1.688 1.688 -5.211) 5.732 52.916 ( -16.648 -16.648 8.689) 25.096 62.696 ( 0.104 0.104 0.436) 0.460 62.704 ( 0.146 0.146 -0.635) 0.667 62.840 ( 0.031 0.031 -0.165) 0.171 62.860 ( 0.753 0.753 0.874) 1.377 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 6.627 2.034 5.721) 8.988 0.812 ( 2.053 5.065 7.638) 9.392 0.928 ( 5.028 0.423 1.045) 5.153 0.950 ( 4.550 3.202 -7.576) 9.399 1.224 ( -3.787 2.286 0.656) 4.472 1.301 ( 2.283 1.570 2.276) 3.586 1.403 ( 5.796 -0.476 9.452) 11.098 1.475 ( 0.174 0.233 5.584) 5.592 1.553 ( -3.002 0.812 2.007) 3.701 1.645 ( 1.895 -1.589 1.029) 2.678 1.729 ( -1.319 -0.109 2.726) 3.030 1.807 ( -1.320 -1.203 3.909) 4.297 2.166 ( 1.627 0.248 -3.500) 3.868 2.188 ( 0.335 0.286 -0.151) 0.466 2.260 ( 0.316 1.919 -2.586) 3.235 2.312 ( 3.042 0.922 -2.392) 3.978 2.336 ( 1.321 -0.552 0.188) 1.444 2.437 ( 4.271 1.935 -0.819) 4.760 2.639 ( -2.989 -3.091 -3.491) 5.539 2.705 ( 2.922 1.568 -3.516) 4.833 2.876 ( -6.486 -3.041 -2.006) 7.439 2.928 ( 2.863 1.114 -1.163) 3.285 3.036 ( -4.680 2.092 -0.549) 5.155 3.125 ( -0.728 -2.336 1.373) 2.806 8.755 ( -0.365 -0.377 1.035) 1.160 8.763 ( -0.375 -0.302 1.031) 1.138 9.010 ( -0.486 0.249 7.019) 7.040 9.029 ( -0.371 -0.105 7.022) 7.032 9.785 ( -0.571 -1.887 -1.485) 2.468 9.947 ( -5.288 -3.551 -5.092) 8.155 16.389 ( -2.811 -2.240 58.529) 58.640 16.640 ( -18.099 -9.485 66.937) 69.986 20.455 ( 16.819 -14.664 2.167) 22.419 21.668 ( 9.769 17.577 -8.851) 21.971 21.821 ( -5.824 -13.282 -3.808) 14.995 22.110 ( -0.091 -0.050 0.637) 0.645 22.115 ( -0.300 -0.155 0.928) 0.987 22.466 ( 0.106 0.026 0.149) 0.184 22.472 ( -0.091 0.048 -0.157) 0.188 22.545 ( -2.035 9.161 -0.125) 9.385 22.766 ( -0.358 -1.574 -1.438) 2.162 22.865 ( -2.631 2.189 -4.808) 5.902 22.996 ( 0.474 0.639 0.078) 0.800 23.039 ( -0.436 4.036 -1.265) 4.252 23.265 ( 0.042 -0.301 -0.718) 0.780 23.274 ( -0.089 -0.073 -0.928) 0.935 51.802 ( 2.080 1.168 4.677) 5.250 51.891 ( -0.163 1.543 -3.898) 4.195 51.969 ( 5.834 -1.214 -6.971) 9.171 52.583 ( -16.915 -8.851 5.914) 19.985 62.695 ( -0.145 0.581 0.279) 0.661 62.704 ( -0.195 -0.034 -0.346) 0.399 62.844 ( 0.325 -0.378 -0.042) 0.500 62.868 ( 0.044 -0.170 1.070) 1.085 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 2.899 2.824 4.175) 5.815 0.822 ( -0.606 4.068 4.153) 5.845 1.034 ( 4.854 1.947 -2.628) 5.853 1.056 ( 5.865 1.296 3.138) 6.777 1.156 ( -2.016 1.474 -0.848) 2.638 1.245 ( -6.917 -0.520 3.117) 7.605 1.462 ( 2.035 -3.848 2.148) 4.854 1.500 ( -1.723 -1.865 2.501) 3.564 1.569 ( 5.937 4.504 8.059) 10.976 1.653 ( -2.312 2.780 3.251) 4.863 1.725 ( 1.648 -1.265 3.694) 4.239 1.769 ( -2.481 -1.477 4.150) 5.056 2.195 ( 0.890 1.179 -3.014) 3.357 2.198 ( 0.471 0.997 -1.109) 1.564 2.288 ( 2.684 -1.444 -2.548) 3.973 2.329 ( -0.947 -1.767 -1.736) 2.652 2.389 ( 3.656 0.775 -0.733) 3.808 2.458 ( -2.766 0.802 -0.195) 2.886 2.640 ( 4.121 -1.821 -2.609) 5.207 2.748 ( -5.771 -1.028 -5.182) 7.825 2.777 ( 3.687 0.936 -2.217) 4.403 2.877 ( -5.961 0.892 -3.034) 6.748 3.044 ( 3.344 1.518 0.979) 3.801 3.098 ( -2.224 -0.662 1.521) 2.775 8.751 ( -0.000 -0.400 1.000) 1.077 8.755 ( -0.386 -0.396 0.945) 1.095 9.008 ( 0.282 0.445 8.281) 8.297 9.018 ( -0.692 0.270 8.312) 8.345 9.794 ( 1.728 -2.812 -1.838) 3.777 9.852 ( -4.384 -3.370 -3.159) 6.368 16.356 ( -0.115 -2.436 59.286) 59.337 16.411 ( -6.798 -3.893 62.673) 63.161 20.846 ( 23.681 -24.605 1.934) 34.204 21.309 ( -24.790 -27.433 3.102) 37.104 22.101 ( 2.034 2.441 -0.836) 3.286 22.108 ( -0.186 -0.104 0.815) 0.842 22.166 ( 16.786 23.139 -10.807) 30.561 22.437 ( -9.978 18.706 -5.462) 21.893 22.468 ( 0.111 0.002 0.043) 0.119 22.470 ( -0.227 0.112 -0.095) 0.270 22.770 ( 0.918 -0.932 -2.119) 2.490 22.806 ( -2.909 1.078 -3.994) 5.057 23.006 ( 0.648 1.174 0.092) 1.344 23.021 ( -1.026 2.596 -0.229) 2.800 23.268 ( 0.207 -0.099 -0.974) 1.001 23.272 ( -0.131 -0.001 -1.022) 1.030 51.842 ( 2.120 0.789 3.777) 4.403 51.876 ( -1.368 0.736 0.936) 1.814 52.107 ( 8.878 -2.852 -5.214) 10.683 52.307 ( -12.539 -4.851 -0.450) 13.452 62.694 ( 0.109 0.521 0.186) 0.564 62.699 ( -0.345 0.233 0.019) 0.416 62.852 ( 0.530 -0.576 0.362) 0.862 62.862 ( -0.526 -0.562 0.826) 1.129 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 5.560 5.560 5.786) 9.763 0.903 ( 3.658 3.658 9.055) 10.428 0.953 ( 3.281 3.281 2.090) 5.089 1.018 ( 3.737 3.737 -5.821) 7.863 1.254 ( -0.785 -0.785 3.221) 3.407 1.297 ( -0.817 -0.817 0.193) 1.172 1.367 ( -2.704 -2.704 2.953) 4.832 1.505 ( -5.250 -5.250 5.534) 9.260 1.556 ( 6.979 6.979 8.241) 12.858 1.644 ( 1.839 1.839 0.812) 2.724 1.745 ( 0.996 0.996 0.572) 1.519 1.777 ( -1.836 -1.836 3.480) 4.342 2.174 ( 0.705 0.705 -3.575) 3.711 2.203 ( 1.394 1.394 -1.091) 2.254 2.282 ( -0.283 -0.283 -1.604) 1.653 2.320 ( -0.862 -0.862 -0.890) 1.509 2.345 ( 2.722 2.722 -3.517) 5.214 2.496 ( 3.670 3.670 0.767) 5.246 2.570 ( -3.513 -3.513 -3.087) 5.849 2.746 ( 2.819 2.819 -4.698) 6.161 2.798 ( -4.910 -4.910 -3.252) 7.668 2.948 ( -0.221 -0.221 0.711) 0.777 3.065 ( 0.080 0.080 1.212) 1.217 3.082 ( -0.636 -0.636 -0.502) 1.030 8.746 ( -0.422 -0.422 0.853) 1.041 8.755 ( -0.525 -0.525 0.907) 1.172 9.013 ( 0.132 0.132 8.886) 8.888 9.029 ( 0.012 0.012 9.056) 9.056 9.745 ( -1.919 -1.919 -0.640) 2.788 9.861 ( -5.146 -5.146 -3.229) 7.961 16.338 ( -2.781 -2.781 57.330) 57.465 16.451 ( -9.128 -9.128 63.806) 65.099 20.329 ( 1.216 1.216 2.353) 2.914 21.278 ( -26.151 -26.151 3.938) 37.192 22.103 ( 0.491 0.491 -0.012) 0.695 22.109 ( -0.194 -0.194 0.882) 0.924 22.241 ( 23.077 23.077 -16.507) 36.573 22.467 ( 0.058 0.058 0.074) 0.110 22.471 ( -0.057 -0.057 -0.102) 0.129 22.645 ( 2.581 2.581 -1.220) 3.849 22.745 ( -0.587 -0.587 -0.753) 1.121 22.876 ( -0.857 -0.857 -5.507) 5.639 23.012 ( 1.203 1.203 0.135) 1.707 23.117 ( 2.484 2.484 -3.424) 4.905 23.258 ( -0.246 -0.246 -0.350) 0.493 23.273 ( -0.002 -0.002 -1.120) 1.120 51.830 ( 1.760 1.760 5.125) 5.698 51.932 ( 0.430 0.430 4.508) 4.548 51.947 ( 1.560 1.560 -11.880) 12.083 52.387 ( -11.059 -11.059 2.537) 15.844 62.703 ( 0.244 0.244 0.558) 0.656 62.704 ( 0.002 0.002 -0.100) 0.100 62.838 ( -0.195 -0.195 -0.247) 0.370 62.861 ( -0.583 -0.583 0.894) 1.216 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.137 6.079 5.599) 9.242 0.924 ( -0.828 6.708 5.744) 8.870 1.063 ( 6.843 1.333 4.054) 8.064 1.093 ( 4.374 2.027 -1.633) 5.089 1.190 ( -4.335 1.788 1.161) 4.831 1.232 ( -6.426 -0.760 4.474) 7.866 1.364 ( 1.980 -6.496 2.890) 7.380 1.415 ( -3.632 -6.939 5.560) 9.605 1.674 ( 4.237 5.451 4.495) 8.238 1.684 ( 2.133 0.777 1.178) 2.557 1.741 ( -1.220 0.393 2.209) 2.554 1.751 ( -1.006 2.275 1.010) 2.684 2.201 ( 2.186 -0.825 -3.095) 3.878 2.229 ( 0.443 1.906 -2.984) 3.569 2.269 ( -0.230 -1.489 -1.648) 2.233 2.293 ( -1.835 -0.591 -2.654) 3.281 2.406 ( 3.495 1.283 -1.772) 4.124 2.476 ( -3.920 1.140 -0.775) 4.156 2.601 ( 4.969 -2.197 -0.552) 5.461 2.699 ( -5.331 -3.544 -1.363) 6.545 2.813 ( 4.158 2.348 -4.412) 6.501 2.897 ( -4.397 0.802 -1.103) 4.603 3.071 ( 1.056 1.190 0.420) 1.646 3.086 ( -0.218 -0.470 0.294) 0.596 8.741 ( -0.052 -0.518 0.798) 0.952 8.745 ( -0.408 -0.581 0.797) 1.067 9.018 ( 0.419 0.613 10.450) 10.476 9.026 ( -0.337 0.512 10.572) 10.590 9.730 ( 0.591 -3.528 -0.361) 3.595 9.773 ( -3.842 -4.661 -1.305) 6.179 16.301 ( -0.716 -2.972 57.224) 57.306 16.327 ( -3.845 -4.397 59.572) 59.858 20.477 ( 13.799 -13.542 2.003) 19.438 20.819 ( -21.962 -23.081 2.612) 31.967 22.104 ( -0.014 -0.123 0.634) 0.646 22.105 ( -0.148 -0.186 0.778) 0.814 22.468 ( 0.083 0.012 -0.001) 0.084 22.470 ( -0.082 -0.027 -0.056) 0.102 22.579 ( 11.369 16.840 -12.492) 23.852 22.665 ( -0.412 5.810 -3.229) 6.660 22.754 ( 2.278 -0.730 -2.298) 3.317 22.832 ( -4.011 1.427 -6.866) 8.079 23.047 ( 2.677 3.497 -0.371) 4.420 23.106 ( -2.945 5.853 -2.587) 7.045 23.263 ( 0.581 -0.547 -0.846) 1.163 23.271 ( -0.270 -0.097 -1.230) 1.263 51.865 ( 1.893 1.599 4.225) 4.898 51.901 ( -1.951 2.020 2.474) 3.743 52.040 ( 6.670 -3.871 -5.012) 9.197 52.192 ( -9.391 -6.812 -1.573) 11.708 62.704 ( 0.040 0.394 0.302) 0.499 62.705 ( -0.028 0.497 0.524) 0.723 62.838 ( 0.297 -0.754 0.011) 0.811 62.848 ( -0.679 -0.892 0.488) 1.223 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 6.376 6.376 6.926) 11.370 1.057 ( 4.301 4.301 6.041) 8.573 1.089 ( 3.307 3.307 5.757) 7.417 1.126 ( 2.225 2.225 -1.223) 3.376 1.205 ( -3.157 -3.157 3.415) 5.621 1.205 ( -2.248 -2.248 4.397) 5.426 1.247 ( -3.288 -3.288 2.476) 5.268 1.271 ( -6.415 -6.415 7.906) 12.034 1.696 ( 0.778 0.778 0.229) 1.124 1.710 ( -0.607 -0.607 0.911) 1.252 1.786 ( 3.186 3.186 0.618) 4.547 1.802 ( 1.484 1.484 -0.213) 2.109 2.186 ( -0.022 -0.022 -1.723) 1.723 2.211 ( -2.451 -2.451 -1.158) 3.655 2.277 ( 1.731 1.731 -5.050) 5.612 2.296 ( -0.163 -0.163 -5.356) 5.361 2.445 ( 2.779 2.779 -1.856) 4.346 2.489 ( -0.809 -0.809 -2.715) 2.947 2.575 ( 0.535 0.535 1.895) 2.041 2.626 ( -3.928 -3.928 0.106) 5.557 2.859 ( 2.337 2.337 -0.766) 3.392 2.894 ( -1.198 -1.198 1.152) 2.049 3.083 ( 0.294 0.294 -2.238) 2.276 3.086 ( 0.161 0.161 -1.078) 1.102 8.734 ( -0.184 -0.184 0.723) 0.769 8.736 ( -0.335 -0.335 0.720) 0.862 9.030 ( 0.494 0.494 12.222) 12.242 9.033 ( 0.128 0.128 12.303) 12.304 9.682 ( -1.097 -1.097 0.698) 1.701 9.698 ( -2.761 -2.761 0.357) 3.922 16.259 ( -1.182 -1.182 55.851) 55.876 16.265 ( -1.917 -1.917 56.675) 56.740 20.352 ( 0.160 0.160 1.506) 1.523 20.477 ( -12.854 -12.854 1.719) 18.259 22.102 ( -0.060 -0.060 0.681) 0.687 22.102 ( -0.097 -0.097 0.727) 0.740 22.468 ( 0.028 0.028 -0.034) 0.052 22.469 ( -0.034 -0.034 -0.050) 0.070 22.717 ( 1.208 1.208 -0.993) 1.975 22.731 ( -0.185 -0.185 -0.322) 0.415 22.791 ( 5.065 5.065 -11.432) 13.490 22.841 ( -0.748 -0.748 -8.433) 8.499 23.135 ( 5.068 5.068 -3.527) 7.987 23.187 ( 1.064 1.064 -5.956) 6.143 23.251 ( -0.091 -0.091 -0.068) 0.146 23.265 ( -0.709 -0.709 -1.298) 1.640 51.902 ( 2.387 2.387 5.158) 6.164 51.942 ( 0.181 0.181 12.433) 12.435 51.987 ( 0.519 0.519 -12.944) 12.965 52.068 ( -6.035 -6.035 -3.936) 9.398 62.710 ( 0.258 0.258 0.632) 0.729 62.712 ( 0.153 0.153 0.745) 0.776 62.828 ( -0.202 -0.202 -0.096) 0.301 62.833 ( -0.629 -0.629 0.125) 0.898 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 0.000 -2.318) 2.318 0.592 ( 0.000 0.000 -2.318) 2.318 0.812 ( 0.000 0.000 7.960) 7.960 0.812 ( 0.000 0.000 7.960) 7.960 1.330 ( 0.000 0.000 1.381) 1.381 1.330 ( 0.000 0.000 1.381) 1.381 1.539 ( -0.000 -0.000 5.431) 5.431 1.547 ( 0.000 0.000 20.110) 20.110 1.608 ( -0.000 0.000 -2.375) 2.375 1.608 ( 0.000 -0.000 -2.375) 2.375 1.729 ( -0.000 0.000 -5.841) 5.841 1.729 ( 0.000 -0.000 -5.841) 5.841 2.084 ( 0.000 0.000 -2.643) 2.643 2.175 ( -0.000 -0.000 0.070) 0.070 2.179 ( 0.000 0.000 -5.391) 5.391 2.328 ( 0.000 0.000 1.291) 1.291 2.329 ( 0.000 0.000 4.686) 4.686 2.329 ( 0.000 0.000 4.686) 4.686 2.641 ( 0.000 0.000 -5.217) 5.217 2.641 ( 0.000 0.000 -5.217) 5.217 2.722 ( 0.000 0.000 1.823) 1.823 2.975 ( 0.000 0.000 -6.278) 6.278 3.170 ( 0.000 0.000 0.426) 0.426 3.227 ( -0.000 -0.000 2.480) 2.480 8.791 ( 0.000 0.000 1.015) 1.015 8.791 ( 0.000 0.000 1.015) 1.015 9.109 ( 0.000 0.000 3.710) 3.710 9.109 ( 0.000 0.000 3.710) 3.710 9.783 ( 0.000 0.000 -1.838) 1.838 9.978 ( 0.000 0.000 -5.081) 5.081 17.550 ( -0.000 -0.000 48.118) 48.118 18.511 ( 0.000 0.000 27.836) 27.836 20.279 ( -0.000 -0.000 2.591) 2.591 20.279 ( -0.000 -0.000 2.591) 2.591 22.124 ( 0.000 0.000 0.470) 0.470 22.150 ( 0.000 0.000 1.186) 1.186 22.467 ( 0.000 0.000 -0.257) 0.257 22.468 ( 0.000 0.000 0.236) 0.236 22.587 ( -0.000 -0.000 6.351) 6.351 22.587 ( 0.000 0.000 6.351) 6.351 22.830 ( 0.000 0.000 -1.467) 1.467 22.830 ( 0.000 0.000 -1.467) 1.467 22.957 ( 0.000 0.000 -0.523) 0.523 22.988 ( 0.000 0.000 -0.678) 0.678 23.263 ( -0.000 0.000 -0.860) 0.860 23.263 ( 0.000 -0.000 -0.860) 0.860 51.671 ( 0.000 0.000 -8.156) 8.156 51.671 ( 0.000 0.000 -8.156) 8.156 51.818 ( -0.000 -0.000 3.460) 3.460 53.367 ( 0.000 0.000 0.623) 0.623 62.700 ( 0.000 0.000 0.093) 0.093 62.700 ( 0.000 0.000 0.093) 0.093 62.836 ( 0.000 0.000 0.306) 0.306 62.837 ( 0.000 0.000 -0.140) 0.140 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 3.816 0.000 -1.739) 4.194 0.663 ( 6.211 0.000 -5.220) 8.113 0.867 ( 5.549 0.000 8.090) 9.810 0.867 ( 5.135 0.000 10.828) 11.984 1.300 ( -3.153 0.000 1.983) 3.724 1.328 ( 0.173 0.000 1.993) 2.000 1.544 ( 0.593 0.000 3.175) 3.230 1.577 ( 2.526 0.000 15.708) 15.910 1.598 ( -1.258 0.000 0.451) 1.336 1.628 ( 1.929 0.000 -0.920) 2.137 1.722 ( -0.637 0.000 -5.802) 5.836 1.748 ( 2.223 0.000 -6.933) 7.280 2.089 ( 0.655 0.000 -2.596) 2.678 2.156 ( -1.071 0.000 0.879) 1.385 2.203 ( 2.550 0.000 -3.543) 4.365 2.311 ( -2.022 0.000 4.164) 4.629 2.335 ( 0.663 0.000 1.106) 1.289 2.358 ( 2.843 0.000 2.915) 4.071 2.626 ( -0.980 0.000 -4.204) 4.317 2.628 ( -1.322 0.000 -4.721) 4.903 2.776 ( 4.271 0.000 -1.825) 4.645 2.945 ( -2.294 0.000 -3.378) 4.083 3.137 ( -4.295 0.000 0.620) 4.340 3.206 ( -1.319 0.000 2.070) 2.454 8.787 ( -0.348 0.000 1.002) 1.061 8.789 ( -0.174 0.000 0.968) 0.983 9.111 ( 0.263 0.000 4.220) 4.228 9.122 ( 1.146 0.000 4.118) 4.275 9.778 ( -0.473 0.000 -1.728) 1.791 9.952 ( -2.611 0.000 -4.742) 5.413 17.520 ( -2.905 0.000 47.862) 47.950 18.262 ( -22.017 0.000 37.323) 43.333 20.412 ( 13.874 0.000 2.493) 14.096 20.531 ( 22.982 0.000 -4.469) 23.412 22.123 ( -0.070 0.000 0.488) 0.493 22.146 ( -0.410 0.000 1.113) 1.187 22.465 ( -0.467 0.000 -0.076) 0.473 22.468 ( 0.000 0.000 0.242) 0.242 22.522 ( -7.702 0.000 6.513) 10.087 22.538 ( -5.680 0.000 5.539) 7.934 22.792 ( -2.876 0.000 -2.540) 3.837 22.799 ( -2.506 0.000 -2.664) 3.658 22.972 ( 1.031 0.000 -0.148) 1.042 22.990 ( 0.188 0.000 -0.701) 0.726 23.259 ( -0.270 0.000 -0.664) 0.716 23.261 ( -0.137 0.000 -0.832) 0.843 51.684 ( 1.286 0.000 -8.181) 8.282 51.689 ( 1.784 0.000 -8.451) 8.637 51.860 ( 4.437 0.000 3.824) 5.857 53.202 ( -16.091 0.000 3.951) 16.568 62.696 ( -0.341 0.000 0.087) 0.351 62.702 ( 0.133 0.000 0.165) 0.212 62.840 ( 0.245 0.000 -0.198) 0.315 62.850 ( 1.176 0.000 -0.366) 1.232 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 5.340 0.000 0.284) 5.348 0.784 ( 6.152 0.000 -5.575) 8.302 0.953 ( 2.830 0.000 11.417) 11.762 1.005 ( 8.602 0.000 8.004) 11.750 1.218 ( -5.342 0.000 1.727) 5.614 1.350 ( 1.861 0.000 3.240) 3.736 1.541 ( -3.744 0.000 1.466) 4.021 1.556 ( 0.377 0.000 1.869) 1.906 1.633 ( 2.308 0.000 9.226) 9.510 1.666 ( 1.455 0.000 -0.443) 1.521 1.716 ( 0.591 0.000 -4.602) 4.639 1.801 ( 2.419 0.000 -5.845) 6.326 2.110 ( 1.566 0.000 -2.476) 2.929 2.174 ( 3.654 0.000 1.563) 3.974 2.258 ( -3.129 0.000 3.160) 4.447 2.265 ( 3.570 0.000 -1.047) 3.720 2.354 ( 1.471 0.000 0.881) 1.715 2.422 ( 3.623 0.000 0.281) 3.634 2.593 ( -2.305 0.000 -3.480) 4.174 2.609 ( -0.913 0.000 -5.306) 5.384 2.801 ( -2.365 0.000 -6.553) 6.967 2.961 ( 4.686 0.000 3.137) 5.639 3.007 ( -8.877 0.000 0.207) 8.880 3.183 ( -1.490 0.000 1.710) 2.268 8.780 ( -0.401 0.000 0.968) 1.047 8.784 ( -0.379 0.000 0.880) 0.958 9.120 ( 0.721 0.000 5.347) 5.396 9.142 ( 0.832 0.000 5.166) 5.233 9.770 ( -0.112 0.000 -1.568) 1.572 9.889 ( -3.773 0.000 -3.815) 5.366 17.459 ( -2.905 0.000 47.489) 47.578 17.842 ( -20.208 0.000 46.747) 50.927 20.778 ( 24.206 0.000 2.376) 24.322 21.021 ( 27.465 0.000 -9.746) 29.143 22.122 ( -0.033 0.000 0.541) 0.542 22.136 ( -0.669 0.000 0.987) 1.192 22.270 ( -18.828 0.000 4.552) 19.370 22.334 ( -14.485 0.000 1.360) 14.549 22.469 ( 0.023 0.000 0.159) 0.160 22.471 ( -0.304 0.000 -0.048) 0.308 22.753 ( -1.082 0.000 -2.189) 2.442 22.762 ( -1.232 0.000 -2.565) 2.846 22.987 ( 0.547 0.000 -0.027) 0.548 22.993 ( 0.122 0.000 -0.602) 0.614 23.256 ( -0.101 0.000 -0.484) 0.494 23.258 ( -0.152 0.000 -0.753) 0.769 51.714 ( 1.804 0.000 -8.413) 8.604 51.727 ( 1.866 0.000 -8.930) 9.123 51.983 ( 8.690 0.000 5.043) 10.047 52.840 ( -20.577 0.000 8.130) 22.124 62.690 ( -0.186 0.000 0.121) 0.222 62.702 ( -0.116 0.000 0.323) 0.343 62.846 ( 0.430 0.000 -0.388) 0.579 62.867 ( 0.445 0.000 -1.090) 1.177 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 4.467 0.000 2.892) 5.321 0.862 ( 0.701 0.000 0.994) 1.216 0.995 ( 3.654 0.000 3.971) 5.396 1.095 ( -5.362 0.000 1.471) 5.560 1.186 ( 8.185 0.000 6.579) 10.501 1.330 ( -5.502 0.000 6.222) 8.306 1.509 ( 1.383 0.000 1.219) 1.844 1.546 ( -1.577 0.000 1.890) 2.462 1.662 ( 0.942 0.000 2.859) 3.010 1.673 ( -0.254 0.000 -0.799) 0.839 1.756 ( 3.054 0.000 -2.324) 3.837 1.807 ( -1.751 0.000 -3.123) 3.580 2.145 ( 2.140 0.000 -1.795) 2.793 2.191 ( -2.630 0.000 -0.504) 2.678 2.288 ( 4.763 0.000 1.754) 5.076 2.315 ( 1.195 0.000 -0.055) 1.197 2.402 ( 4.304 0.000 3.013) 5.253 2.473 ( -0.040 0.000 2.178) 2.179 2.554 ( -0.548 0.000 -5.274) 5.302 2.585 ( -1.921 0.000 -7.572) 7.812 2.761 ( -0.106 0.000 -3.116) 3.117 2.837 ( -7.900 0.000 -1.514) 8.044 3.062 ( 5.149 0.000 2.384) 5.674 3.141 ( -3.195 0.000 1.893) 3.714 8.775 ( -0.086 0.000 0.911) 0.915 8.777 ( -0.304 0.000 0.860) 0.912 9.136 ( 0.879 0.000 6.192) 6.254 9.148 ( -0.233 0.000 6.106) 6.111 9.780 ( 1.328 0.000 -1.793) 2.231 9.822 ( -3.075 0.000 -2.648) 4.058 17.440 ( 1.701 0.000 47.781) 47.811 17.550 ( -10.517 0.000 48.567) 49.693 21.283 ( 28.302 0.000 2.746) 28.435 21.517 ( 23.105 0.000 -6.713) 24.060 21.842 ( -23.969 0.000 1.203) 24.000 21.993 ( -21.038 0.000 -4.342) 21.482 22.123 ( 0.148 0.000 0.633) 0.650 22.128 ( -0.430 0.000 0.756) 0.870 22.469 ( -0.016 0.000 -0.053) 0.056 22.469 ( -0.009 0.000 0.051) 0.052 22.744 ( -0.068 0.000 -1.637) 1.638 22.748 ( -0.433 0.000 -1.816) 1.867 22.993 ( 0.180 0.000 -0.158) 0.240 22.995 ( 0.014 0.000 -0.378) 0.378 23.255 ( 0.018 0.000 -0.531) 0.532 23.256 ( -0.092 0.000 -0.646) 0.653 51.744 ( 1.104 0.000 -8.805) 8.874 51.750 ( 0.477 0.000 -9.064) 9.076 52.187 ( 13.065 0.000 6.936) 14.791 52.475 ( -17.641 0.000 8.609) 19.630 62.691 ( 0.245 0.000 0.251) 0.351 62.697 ( -0.366 0.000 0.370) 0.521 62.856 ( 0.577 0.000 -0.719) 0.922 62.866 ( -0.441 0.000 -1.068) 1.156 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 3.984 3.984 -0.660) 5.672 0.715 ( 4.890 4.890 -6.134) 9.244 0.888 ( 3.726 3.726 8.764) 10.226 0.941 ( 5.200 5.200 10.957) 13.196 1.295 ( -0.742 -0.742 1.855) 2.131 1.326 ( -0.175 -0.175 1.944) 1.960 1.526 ( -0.777 -0.777 5.286) 5.399 1.606 ( 1.616 1.616 10.704) 10.945 1.618 ( 0.296 0.296 -1.385) 1.447 1.621 ( 1.126 1.126 2.786) 3.209 1.707 ( -1.055 -1.055 -5.811) 6.000 1.761 ( 1.148 1.148 -7.288) 7.467 2.092 ( 0.418 0.418 -2.559) 2.626 2.171 ( 1.672 1.672 1.373) 2.734 2.222 ( 1.244 1.244 -1.670) 2.425 2.310 ( -0.920 -0.920 3.229) 3.481 2.336 ( 0.174 0.174 0.911) 0.943 2.356 ( 1.443 1.443 1.192) 2.364 2.606 ( -1.775 -1.775 -4.374) 5.043 2.621 ( -0.520 -0.520 -3.806) 3.876 2.807 ( 1.637 1.637 -4.909) 5.427 2.935 ( -0.089 -0.089 0.075) 0.147 3.129 ( -1.902 -1.902 0.497) 2.735 3.172 ( -2.546 -2.546 1.888) 4.065 8.782 ( -0.449 -0.449 0.926) 1.122 8.788 ( -0.227 -0.227 0.953) 1.006 9.123 ( 0.840 0.840 4.858) 5.001 9.130 ( 1.117 1.117 4.573) 4.838 9.770 ( -0.676 -0.676 -1.558) 1.828 9.927 ( -2.545 -2.545 -4.370) 5.661 17.490 ( -2.974 -2.974 47.561) 47.746 18.084 ( -16.649 -16.649 42.025) 48.171 20.319 ( 1.728 1.728 2.527) 3.515 20.915 ( 27.292 27.292 -7.937) 39.404 22.122 ( -0.061 -0.061 0.502) 0.510 22.142 ( -0.366 -0.366 1.054) 1.174 22.276 ( -18.209 -18.209 6.062) 26.455 22.468 ( -0.035 -0.035 0.175) 0.182 22.470 ( -0.053 -0.053 -0.050) 0.090 22.600 ( 0.581 0.581 3.998) 4.082 22.753 ( -1.360 -1.360 -1.903) 2.705 22.820 ( -0.664 -0.664 -3.402) 3.530 22.985 ( 0.550 0.550 -0.174) 0.797 23.006 ( 1.634 1.634 -0.542) 2.373 23.257 ( -0.206 -0.206 -0.618) 0.683 23.261 ( -0.084 -0.084 -0.704) 0.714 51.694 ( 1.061 1.061 -8.687) 8.816 51.705 ( 1.430 1.430 -8.245) 8.489 51.895 ( 3.713 3.713 4.288) 6.780 53.063 ( -13.624 -13.624 6.125) 20.217 62.699 ( 0.020 0.020 0.181) 0.184 62.700 ( 0.068 0.068 -0.002) 0.096 62.838 ( 0.019 0.019 -0.054) 0.060 62.859 ( 0.638 0.638 -0.813) 1.215 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 5.429 4.395 1.139) 7.077 0.822 ( 6.015 3.738 -5.307) 8.849 0.973 ( 3.452 2.712 9.915) 10.844 1.038 ( 5.954 2.431 8.746) 10.855 1.243 ( -4.621 2.660 1.634) 5.576 1.350 ( 2.315 -0.389 3.169) 3.943 1.503 ( -2.267 -2.634 3.409) 4.868 1.583 ( -1.962 1.473 1.711) 2.991 1.648 ( 2.023 1.353 7.093) 7.499 1.664 ( 2.131 -0.150 -0.118) 2.139 1.703 ( 0.843 -1.082 -4.448) 4.655 1.786 ( 1.219 -1.074 -5.932) 6.150 2.109 ( 1.440 -0.044 -2.560) 2.938 2.206 ( 1.796 1.708 2.358) 3.421 2.227 ( -1.490 0.249 0.188) 1.522 2.303 ( 1.763 0.583 1.617) 2.462 2.344 ( 1.104 -1.058 0.700) 1.682 2.425 ( 4.902 1.734 -1.553) 5.427 2.567 ( -2.371 -2.311 -3.181) 4.592 2.613 ( -0.253 0.347 -4.495) 4.516 2.792 ( -2.526 -1.035 -5.372) 6.026 2.961 ( -0.121 0.529 1.923) 1.998 3.041 ( -3.938 2.702 0.883) 4.857 3.152 ( -0.641 -3.217 1.314) 3.533 8.773 ( -0.414 -0.570 0.855) 1.108 8.781 ( -0.511 -0.389 0.848) 1.063 9.140 ( 1.013 1.816 6.102) 6.446 9.156 ( 1.241 1.406 5.846) 6.139 9.758 ( -0.409 -1.183 -1.253) 1.771 9.866 ( -3.662 -2.369 -3.370) 5.512 17.426 ( -3.100 -3.218 47.064) 47.276 17.745 ( -17.078 -9.438 47.358) 51.220 20.494 ( 15.930 -13.599 1.733) 21.017 21.445 ( 27.628 28.044 -10.064) 40.633 21.867 ( -24.227 -26.073 3.948) 35.810 22.121 ( -0.019 -0.039 0.542) 0.544 22.133 ( -0.499 -0.275 0.922) 1.084 22.468 ( -0.024 -0.020 -0.041) 0.052 22.470 ( -0.028 0.093 0.052) 0.111 22.554 ( -6.285 7.394 0.998) 9.756 22.739 ( -0.296 -0.675 -1.305) 1.499 22.783 ( -2.513 0.931 -3.738) 4.599 22.993 ( 0.473 0.553 -0.278) 0.779 23.023 ( 0.006 3.042 -0.519) 3.086 23.254 ( -0.047 -0.153 -0.485) 0.511 23.258 ( -0.122 0.001 -0.632) 0.643 51.720 ( 1.550 0.583 -8.984) 9.135 51.734 ( 1.479 0.709 -8.681) 8.834 51.999 ( 7.431 1.745 5.684) 9.517 52.752 ( -17.926 -8.753 8.856) 21.826 62.696 ( -0.129 0.492 0.059) 0.512 62.703 ( 0.006 0.092 0.200) 0.220 62.842 ( 0.330 -0.379 -0.186) 0.536 62.866 ( 0.044 -0.168 -1.124) 1.138 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 4.378 4.385 3.016) 6.891 0.905 ( 0.839 4.251 1.070) 4.463 1.016 ( 3.753 2.120 3.610) 5.623 1.116 ( -4.422 2.048 1.761) 5.182 1.201 ( 6.441 1.492 6.470) 9.250 1.334 ( -5.442 0.288 6.439) 8.436 1.490 ( 2.247 -2.137 1.904) 3.638 1.543 ( -2.602 -0.773 2.294) 3.553 1.676 ( 1.035 1.545 0.849) 2.044 1.687 ( 0.046 1.431 -0.222) 1.449 1.740 ( 2.851 -1.546 -2.191) 3.914 1.786 ( -1.508 -1.868 -2.970) 3.819 2.142 ( 1.922 -0.224 -2.400) 3.083 2.180 ( -2.229 -0.917 -1.020) 2.617 2.262 ( 3.210 -1.198 0.757) 3.509 2.309 ( -1.428 -1.797 0.081) 2.297 2.411 ( 4.989 0.130 3.212) 5.935 2.488 ( -1.754 0.627 2.486) 3.107 2.547 ( 3.227 0.819 -5.810) 6.696 2.604 ( -1.326 1.719 -5.654) 6.056 2.759 ( 0.453 -0.053 -2.466) 2.508 2.843 ( -7.718 0.993 -1.399) 7.906 3.075 ( 3.495 0.967 1.804) 4.050 3.128 ( -2.050 -1.353 1.461) 2.858 8.768 ( -0.048 -0.595 0.808) 1.004 8.772 ( -0.392 -0.535 0.790) 1.031 9.159 ( 0.915 2.216 7.042) 7.439 9.168 ( 0.044 2.042 6.932) 7.227 9.763 ( 1.085 -1.731 -1.339) 2.442 9.801 ( -2.921 -2.116 -2.152) 4.200 17.401 ( 1.164 -3.858 47.211) 47.383 17.494 ( -9.133 -5.530 48.062) 49.234 20.879 ( 24.131 -23.944 1.411) 34.024 21.365 ( -26.642 -27.597 2.562) 38.444 21.950 ( 23.565 23.507 -8.596) 34.377 22.123 ( 0.229 0.158 0.572) 0.636 22.125 ( -0.307 0.002 0.679) 0.745 22.339 ( -16.368 17.204 -4.408) 24.152 22.468 ( 0.033 -0.041 -0.021) 0.056 22.470 ( -0.072 -0.003 0.003) 0.072 22.739 ( 0.233 -0.426 -1.254) 1.345 22.749 ( -1.028 0.002 -2.049) 2.292 23.003 ( 0.579 1.119 -0.283) 1.291 23.015 ( -0.639 2.175 -0.366) 2.297 23.254 ( 0.079 -0.056 -0.527) 0.536 23.256 ( -0.112 0.018 -0.587) 0.598 51.745 ( 0.999 0.195 -9.117) 9.173 51.752 ( 0.310 0.207 -9.078) 9.085 52.176 ( 11.485 -1.012 7.504) 13.756 52.431 ( -15.623 -4.407 8.989) 18.555 62.696 ( 0.158 0.507 0.154) 0.553 62.700 ( -0.237 0.319 0.277) 0.484 62.850 ( 0.544 -0.566 -0.535) 0.951 62.861 ( -0.535 -0.549 -0.940) 1.213 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 6.368 6.368 2.983) 9.487 0.909 ( 5.245 5.245 -4.495) 8.673 1.056 ( 4.709 4.709 8.808) 11.042 1.067 ( 1.528 1.528 6.972) 7.299 1.307 ( 0.656 0.656 1.963) 2.171 1.319 ( -0.267 -0.267 3.274) 3.295 1.448 ( -3.318 -3.318 5.457) 7.197 1.569 ( -3.453 -3.453 1.913) 5.245 1.665 ( 1.602 1.602 1.250) 2.588 1.694 ( 2.405 2.405 4.117) 5.340 1.702 ( 1.306 1.306 -5.850) 6.135 1.770 ( -0.792 -0.792 -4.475) 4.613 2.113 ( 0.707 0.707 -2.847) 3.018 2.189 ( -1.288 -1.288 -0.435) 1.873 2.263 ( -1.578 -1.578 -0.030) 2.232 2.309 ( -2.100 -2.100 -0.277) 2.983 2.318 ( 4.138 4.138 2.097) 6.217 2.506 ( 5.700 5.700 -1.114) 8.137 2.522 ( -2.334 -2.334 -1.741) 3.732 2.622 ( 0.628 0.628 -4.096) 4.191 2.766 ( -1.367 -1.367 -2.697) 3.318 2.968 ( -1.236 -1.236 0.911) 1.972 3.079 ( -1.853 -1.853 -0.029) 2.621 3.087 ( 0.481 0.481 1.122) 1.312 8.762 ( -0.520 -0.520 0.740) 1.043 8.770 ( -0.660 -0.660 0.727) 1.183 9.177 ( 1.959 1.959 7.723) 8.205 9.190 ( 1.959 1.959 7.381) 7.884 9.733 ( -1.196 -1.196 -0.571) 1.785 9.809 ( -3.360 -3.360 -2.206) 5.239 17.356 ( -3.647 -3.647 46.225) 46.512 17.538 ( -11.132 -11.132 47.675) 50.207 20.372 ( 0.799 0.799 2.057) 2.347 21.351 ( -27.475 -27.475 3.541) 39.016 21.948 ( 23.894 23.894 -11.797) 35.791 22.122 ( 0.332 0.332 0.369) 0.597 22.127 ( -0.274 -0.274 0.762) 0.855 22.467 ( -0.004 -0.004 -0.041) 0.042 22.470 ( -0.031 -0.031 0.023) 0.049 22.620 ( 0.422 0.422 -1.309) 1.438 22.731 ( -0.237 -0.237 -0.713) 0.788 22.779 ( -1.390 -1.390 -4.159) 4.600 23.009 ( 1.123 1.123 -0.328) 1.622 23.075 ( 1.507 1.507 -1.372) 2.535 23.251 ( -0.078 -0.078 -0.300) 0.320 23.258 ( -0.064 -0.064 -0.557) 0.565 51.735 ( 0.954 0.954 -9.688) 9.781 51.749 ( 0.707 0.707 -8.814) 8.871 52.052 ( 4.064 4.064 7.302) 9.293 52.547 ( -12.098 -12.098 9.803) 19.718 62.703 ( 0.214 0.214 0.200) 0.363 62.706 ( 0.243 0.243 -0.179) 0.387 62.836 ( -0.154 -0.154 0.027) 0.219 62.859 ( -0.555 -0.555 -0.971) 1.249 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.938 7.032 2.610) 8.472 1.007 ( 2.184 6.120 0.756) 6.542 1.068 ( 3.101 3.167 3.355) 5.559 1.158 ( -0.008 2.056 3.757) 4.282 1.240 ( 0.514 2.673 5.251) 5.915 1.334 ( -4.683 -0.480 6.415) 7.957 1.421 ( 3.070 -5.295 3.530) 7.066 1.494 ( -4.045 -4.700 3.165) 6.963 1.700 ( 1.786 -0.338 -0.382) 1.857 1.724 ( 0.131 1.977 -0.082) 1.983 1.730 ( 1.355 1.730 -3.766) 4.360 1.755 ( -0.782 -0.523 -1.778) 2.012 2.140 ( 1.907 -0.063 -3.228) 3.750 2.168 ( -1.040 -0.152 -3.064) 3.239 2.236 ( -0.366 -1.967 -0.980) 2.228 2.259 ( -2.509 -3.353 -0.676) 4.242 2.408 ( 4.354 0.553 1.871) 4.772 2.475 ( -2.805 -0.962 0.302) 2.981 2.599 ( 3.392 2.702 0.712) 4.394 2.632 ( -0.146 1.057 -2.861) 3.054 2.772 ( 3.232 1.946 -1.851) 4.203 2.879 ( -6.771 2.524 -1.019) 7.298 3.076 ( 1.369 -1.539 0.137) 2.065 3.097 ( -0.423 -1.367 0.563) 1.538 8.756 ( -0.088 -0.630 0.681) 0.932 8.759 ( -0.435 -0.694 0.667) 1.056 9.208 ( 1.214 2.715 8.856) 9.342 9.216 ( 0.519 2.655 8.711) 9.122 9.724 ( 0.392 -2.153 -0.253) 2.203 9.752 ( -2.481 -2.890 -0.896) 3.913 17.315 ( -0.100 -4.665 45.940) 46.177 17.370 ( -6.135 -6.821 46.733) 47.625 20.514 ( 13.809 -13.909 1.728) 19.676 20.868 ( -23.124 -23.879 2.288) 33.319 22.116 ( 0.255 0.030 0.628) 0.678 22.121 ( -0.273 -0.222 0.786) 0.861 22.344 ( 16.466 16.421 -10.759) 25.623 22.468 ( 0.055 -0.019 -0.039) 0.070 22.469 ( -0.072 -0.034 -0.008) 0.080 22.566 ( -7.001 7.197 -6.326) 11.868 22.731 ( 0.281 -0.400 -0.698) 0.852 22.746 ( -1.508 -0.430 -2.218) 2.717 23.036 ( 1.784 2.388 -0.609) 3.043 23.071 ( -1.529 3.249 -1.309) 3.822 23.252 ( 0.177 -0.165 -0.337) 0.415 23.256 ( -0.162 -0.082 -0.495) 0.527 51.751 ( 0.660 0.412 -9.796) 9.827 51.757 ( 0.081 0.255 -9.392) 9.395 52.158 ( 7.320 -0.610 8.900) 11.540 52.328 ( -10.670 -6.030 9.788) 15.685 62.706 ( 0.164 0.503 0.057) 0.532 62.708 ( -0.029 0.495 -0.079) 0.502 62.837 ( 0.327 -0.663 -0.121) 0.749 62.847 ( -0.662 -0.820 -0.557) 1.192 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 3.699 3.699 -1.933) 5.577 1.114 ( 1.186 1.186 0.409) 1.727 1.126 ( 6.960 6.960 5.002) 11.041 1.205 ( 2.815 2.815 6.568) 7.680 1.296 ( -1.145 -1.145 2.283) 2.799 1.298 ( -0.912 -0.912 5.313) 5.468 1.317 ( -2.843 -2.843 8.112) 9.053 1.384 ( -6.019 -6.019 4.381) 9.573 1.698 ( 0.364 0.364 -0.241) 0.569 1.713 ( -1.187 -1.187 -0.790) 1.856 1.774 ( 1.888 1.888 -3.573) 4.461 1.783 ( 1.237 1.237 -1.957) 2.625 2.145 ( 0.964 0.964 -2.910) 3.214 2.174 ( 0.324 0.324 -5.138) 5.159 2.189 ( -2.740 -2.740 -1.025) 4.009 2.201 ( -1.843 -1.843 -3.663) 4.496 2.436 ( 1.842 1.842 1.000) 2.790 2.461 ( -0.759 -0.759 0.133) 1.082 2.625 ( 0.661 0.661 3.118) 3.255 2.637 ( -0.522 -0.522 1.587) 1.750 2.839 ( 4.585 4.585 -1.492) 6.653 2.904 ( -1.122 -1.122 -0.128) 1.592 3.046 ( -0.187 -0.187 -1.808) 1.827 3.070 ( -1.812 -1.812 -0.761) 2.673 8.748 ( -0.213 -0.213 0.627) 0.696 8.749 ( -0.354 -0.354 0.619) 0.796 9.250 ( 1.420 1.420 10.182) 10.378 9.254 ( 1.058 1.058 10.113) 10.223 9.695 ( -0.657 -0.657 0.609) 1.111 9.705 ( -1.734 -1.734 0.350) 2.477 17.251 ( -1.587 -1.587 45.033) 45.089 17.268 ( -3.438 -3.438 45.367) 45.627 20.380 ( -0.132 -0.132 1.325) 1.338 20.509 ( -13.561 -13.561 1.515) 19.238 22.116 ( -0.007 -0.007 0.726) 0.726 22.117 ( -0.139 -0.139 0.765) 0.790 22.468 ( 0.017 0.017 -0.043) 0.049 22.468 ( -0.040 -0.040 -0.031) 0.065 22.567 ( 7.421 7.421 -10.815) 15.069 22.632 ( 0.175 0.175 -8.367) 8.371 22.725 ( -0.066 -0.066 -0.257) 0.273 22.733 ( -0.815 -0.815 -1.317) 1.751 23.086 ( 2.534 2.534 -1.752) 3.989 23.110 ( 0.439 0.439 -2.471) 2.548 23.250 ( -0.004 -0.004 -0.050) 0.051 23.253 ( -0.226 -0.226 -0.262) 0.414 51.758 ( 0.294 0.294 -10.299) 10.307 51.760 ( 0.077 0.077 -10.026) 10.027 52.165 ( 1.650 1.650 10.198) 10.462 52.224 ( -4.587 -4.587 10.421) 12.275 62.714 ( 0.283 0.283 -0.160) 0.431 62.715 ( 0.167 0.167 -0.291) 0.375 62.829 ( -0.142 -0.142 0.153) 0.252 62.833 ( -0.564 -0.564 -0.063) 0.800 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 0.000 -2.358) 2.358 0.525 ( 0.000 0.000 -2.358) 2.358 1.018 ( 0.000 0.000 10.049) 10.049 1.018 ( -0.000 -0.000 10.049) 10.049 1.310 ( 0.000 0.000 -3.902) 3.902 1.310 ( -0.000 -0.000 -3.902) 3.902 1.525 ( -0.000 -0.000 -3.851) 3.851 1.525 ( 0.000 -0.000 -3.851) 3.851 1.620 ( -0.000 -0.000 2.567) 2.567 1.671 ( -0.000 -0.000 -0.628) 0.628 1.671 ( -0.000 -0.000 -0.628) 0.628 1.818 ( 0.000 0.000 7.297) 7.297 2.046 ( 0.000 0.000 -1.139) 1.139 2.097 ( 0.000 0.000 -2.639) 2.639 2.213 ( 0.000 0.000 3.305) 3.305 2.346 ( 0.000 0.000 0.511) 0.511 2.397 ( 0.000 0.000 2.062) 2.062 2.397 ( -0.000 -0.000 2.062) 2.062 2.566 ( 0.000 0.000 -2.233) 2.233 2.566 ( 0.000 0.000 -2.233) 2.233 2.670 ( 0.000 0.000 -4.907) 4.907 2.918 ( -0.000 -0.000 -0.347) 0.347 3.176 ( 0.000 0.000 0.178) 0.178 3.261 ( 0.000 0.000 0.979) 0.979 8.805 ( -0.000 -0.000 0.391) 0.391 8.805 ( 0.000 0.000 0.391) 0.391 9.160 ( 0.000 -0.000 1.471) 1.471 9.160 ( 0.000 0.000 1.471) 1.471 9.757 ( 0.000 0.000 -0.729) 0.729 9.914 ( 0.000 0.000 -1.683) 1.683 18.196 ( 0.000 0.000 18.081) 18.081 18.891 ( -0.000 -0.000 10.770) 10.770 20.315 ( 0.000 0.000 1.016) 1.016 20.315 ( 0.000 0.000 1.016) 1.016 22.130 ( 0.000 0.000 0.192) 0.192 22.167 ( 0.000 0.000 0.500) 0.500 22.464 ( 0.000 0.000 -0.102) 0.102 22.471 ( 0.000 0.000 0.093) 0.093 22.690 ( 0.000 0.000 3.958) 3.958 22.690 ( 0.000 0.000 3.958) 3.958 22.795 ( 0.000 0.000 -1.961) 1.961 22.795 ( 0.000 0.000 -1.961) 1.961 22.950 ( 0.000 0.000 -0.213) 0.213 22.978 ( 0.000 0.000 -0.276) 0.276 23.250 ( 0.000 0.000 -0.397) 0.397 23.250 ( 0.000 0.000 -0.397) 0.397 51.560 ( 0.000 0.000 -3.144) 3.144 51.560 ( 0.000 0.000 -3.144) 3.144 51.865 ( 0.000 0.000 1.336) 1.336 53.376 ( 0.000 0.000 0.245) 0.245 62.700 ( 0.000 -0.000 -0.031) 0.031 62.700 ( 0.000 0.000 -0.031) 0.031 62.836 ( 0.000 0.000 -0.050) 0.050 62.840 ( 0.000 0.000 0.121) 0.121 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 5.449 0.000 -2.479) 5.987 0.586 ( 5.930 0.000 -1.537) 6.126 1.065 ( 4.831 0.000 9.903) 11.019 1.100 ( 6.802 0.000 12.015) 13.807 1.305 ( -1.060 0.000 -2.347) 2.575 1.309 ( 0.634 0.000 -5.093) 5.132 1.505 ( -1.618 0.000 -4.636) 4.910 1.545 ( 1.957 0.000 -3.775) 4.253 1.632 ( 0.972 0.000 1.111) 1.476 1.660 ( -0.999 0.000 -0.941) 1.372 1.663 ( -0.263 0.000 -0.626) 0.680 1.794 ( -2.481 0.000 5.226) 5.785 2.051 ( 0.700 0.000 -1.132) 1.330 2.150 ( 5.058 0.000 -1.613) 5.309 2.220 ( 1.095 0.000 4.473) 4.605 2.347 ( 0.090 0.000 0.418) 0.428 2.377 ( -2.122 0.000 2.200) 3.056 2.400 ( 0.201 0.000 1.021) 1.040 2.557 ( -0.968 0.000 -2.277) 2.474 2.567 ( 0.085 0.000 -1.510) 1.512 2.676 ( 0.283 0.000 -5.856) 5.863 2.936 ( 2.246 0.000 0.664) 2.342 3.145 ( -4.047 0.000 0.244) 4.054 3.236 ( -1.863 0.000 0.846) 2.046 8.801 ( -0.368 0.000 0.385) 0.533 8.803 ( -0.233 0.000 0.375) 0.441 9.169 ( 0.955 0.000 1.673) 1.927 9.178 ( 1.715 0.000 1.625) 2.363 9.754 ( -0.328 0.000 -0.684) 0.759 9.892 ( -2.190 0.000 -1.587) 2.704 18.163 ( -3.215 0.000 17.988) 18.273 18.753 ( -13.413 0.000 13.564) 19.076 20.446 ( 13.760 0.000 0.981) 13.795 20.481 ( 16.795 0.000 -1.187) 16.837 22.130 ( -0.045 0.000 0.198) 0.203 22.161 ( -0.515 0.000 0.465) 0.694 22.462 ( -0.190 0.000 -0.077) 0.205 22.471 ( 0.011 0.000 0.088) 0.088 22.637 ( -8.553 0.000 4.518) 9.673 22.638 ( -8.798 0.000 5.230) 10.235 22.735 ( -2.429 0.000 -3.253) 4.060 22.739 ( -2.597 0.000 -3.566) 4.411 22.970 ( 1.265 0.000 -0.042) 1.266 22.980 ( 0.197 0.000 -0.278) 0.341 23.249 ( -0.055 0.000 -0.357) 0.361 23.250 ( -0.019 0.000 -0.288) 0.288 51.570 ( 1.003 0.000 -3.250) 3.402 51.573 ( 1.293 0.000 -3.309) 3.553 51.914 ( 5.226 0.000 1.584) 5.460 53.251 ( -12.593 0.000 1.250) 12.655 62.696 ( -0.296 0.000 -0.006) 0.296 62.707 ( 0.588 0.000 0.242) 0.636 62.836 ( 0.077 0.000 -0.118) 0.141 62.841 ( 0.034 0.000 -0.392) 0.393 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 7.802 0.000 -2.068) 8.071 0.722 ( 7.875 0.000 0.017) 7.875 1.154 ( -1.794 0.000 8.263) 8.456 1.184 ( 6.752 0.000 9.180) 11.395 1.248 ( -4.357 0.000 0.958) 4.461 1.392 ( 7.514 0.000 0.683) 7.545 1.498 ( 1.408 0.000 -7.452) 7.583 1.570 ( -0.673 0.000 0.269) 0.725 1.637 ( -0.451 0.000 0.671) 0.808 1.651 ( 0.847 0.000 -4.377) 4.458 1.677 ( 1.381 0.000 -1.064) 1.743 1.730 ( -4.002 0.000 0.064) 4.003 2.075 ( 1.856 0.000 -1.034) 2.124 2.251 ( 0.427 0.000 3.762) 3.786 2.260 ( 5.986 0.000 0.292) 5.993 2.309 ( -2.279 0.000 1.741) 2.868 2.384 ( 3.575 0.000 2.516) 4.372 2.400 ( -0.196 0.000 -1.758) 1.769 2.529 ( -2.034 0.000 -2.528) 3.245 2.572 ( 0.454 0.000 0.368) 0.585 2.673 ( -0.557 0.000 -5.747) 5.774 3.005 ( 4.756 0.000 1.294) 4.929 3.010 ( -9.856 0.000 0.082) 9.857 3.207 ( -1.494 0.000 0.678) 1.640 8.793 ( -0.436 0.000 0.370) 0.572 8.796 ( -0.425 0.000 0.345) 0.547 9.194 ( 1.536 0.000 2.108) 2.608 9.213 ( 1.640 0.000 2.006) 2.591 9.749 ( -0.050 0.000 -0.608) 0.610 9.840 ( -3.035 0.000 -1.309) 3.305 18.097 ( -3.044 0.000 17.842) 18.099 18.456 ( -16.348 0.000 16.924) 23.531 20.810 ( 24.219 0.000 0.942) 24.237 20.897 ( 26.203 0.000 -3.338) 26.415 22.129 ( 0.016 0.000 0.217) 0.218 22.149 ( -0.688 0.000 0.405) 0.798 22.341 ( -21.256 0.000 2.269) 21.377 22.355 ( -18.318 0.000 0.675) 18.330 22.471 ( -0.807 0.000 0.018) 0.807 22.471 ( -0.054 0.000 0.064) 0.083 22.722 ( -0.015 0.000 -0.957) 0.957 22.724 ( -0.076 0.000 -1.217) 1.220 22.985 ( 0.241 0.000 -0.246) 0.344 22.986 ( 0.486 0.000 -0.025) 0.487 23.248 ( -0.049 0.000 -0.283) 0.287 23.249 ( -0.038 0.000 -0.178) 0.182 51.594 ( 1.360 0.000 -3.513) 3.767 51.601 ( 1.407 0.000 -3.637) 3.900 52.059 ( 10.072 0.000 2.246) 10.319 52.947 ( -18.492 0.000 2.877) 18.714 62.692 ( -0.033 0.000 0.085) 0.091 62.714 ( 0.089 0.000 0.673) 0.679 62.838 ( 0.078 0.000 -0.323) 0.333 62.841 ( -0.015 0.000 -1.148) 1.148 ======================= Grid point 199 (44/50) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 5.841 0.000 -0.851) 5.903 0.855 ( 5.186 0.000 1.000) 5.281 1.094 ( -2.944 0.000 3.897) 4.884 1.122 ( -5.771 0.000 1.107) 5.876 1.349 ( 8.206 0.000 9.487) 12.543 1.474 ( -3.054 0.000 8.118) 8.674 1.545 ( 2.798 0.000 -6.130) 6.739 1.545 ( 1.750 0.000 2.052) 2.697 1.620 ( -1.187 0.000 0.771) 1.415 1.641 ( -3.322 0.000 -3.561) 4.870 1.693 ( 0.842 0.000 -7.008) 7.059 1.697 ( 0.544 0.000 -3.460) 3.503 2.121 ( 3.060 0.000 -0.631) 3.124 2.190 ( -4.251 0.000 0.278) 4.260 2.324 ( 1.585 0.000 1.211) 1.995 2.339 ( 1.028 0.000 2.483) 2.687 2.413 ( 2.708 0.000 -4.843) 5.548 2.476 ( -2.455 0.000 -2.082) 3.219 2.512 ( 7.346 0.000 6.094) 9.545 2.580 ( 0.039 0.000 3.362) 3.362 2.669 ( 1.246 0.000 -6.097) 6.223 2.801 ( -11.411 0.000 -1.816) 11.554 3.097 ( 4.572 0.000 1.028) 4.686 3.168 ( -2.901 0.000 0.774) 3.002 8.787 ( -0.126 0.000 0.350) 0.372 8.789 ( -0.291 0.000 0.336) 0.444 9.221 ( 1.164 0.000 2.411) 2.677 9.231 ( 0.201 0.000 2.354) 2.363 9.757 ( 0.981 0.000 -0.654) 1.179 9.788 ( -2.336 0.000 -0.932) 2.515 18.080 ( 2.084 0.000 17.875) 17.997 18.196 ( -10.382 0.000 17.937) 20.725 21.320 ( 28.967 0.000 1.081) 28.987 21.418 ( 27.988 0.000 -2.938) 28.142 21.873 ( -27.533 0.000 1.176) 27.558 21.936 ( -25.214 0.000 -1.566) 25.263 22.131 ( 0.223 0.000 0.247) 0.333 22.138 ( -0.513 0.000 0.288) 0.588 22.468 ( 0.055 0.000 -0.023) 0.060 22.470 ( -0.093 0.000 0.021) 0.095 22.723 ( 0.084 0.000 -0.567) 0.573 22.724 ( -0.009 0.000 -0.653) 0.653 22.989 ( 0.176 0.000 -0.175) 0.248 22.990 ( 0.035 0.000 -0.093) 0.099 23.248 ( 0.004 0.000 -0.219) 0.219 23.248 ( -0.047 0.000 -0.174) 0.181 51.615 ( 0.787 0.000 -3.771) 3.852 51.619 ( 0.412 0.000 -3.837) 3.859 52.290 ( 14.470 0.000 3.046) 14.787 52.597 ( -17.974 0.000 3.474) 18.307 62.697 ( 0.537 0.000 0.301) 0.616 62.709 ( -0.587 0.000 0.620) 0.854 62.839 ( 0.053 0.000 -0.694) 0.696 62.840 ( -0.068 0.000 -1.142) 1.144 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.14 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 4.919 4.919 -2.407) 7.361 0.643 ( 5.644 5.644 -1.051) 8.050 1.097 ( 3.857 3.857 10.854) 12.147 1.163 ( 4.046 4.046 11.449) 12.799 1.308 ( 1.474 1.474 -1.999) 2.887 1.319 ( 0.557 0.557 -3.723) 3.805 1.522 ( 0.126 0.126 -4.705) 4.709 1.528 ( 0.165 0.165 -4.949) 4.954 1.638 ( 0.019 0.019 0.463) 0.464 1.648 ( -0.176 -0.176 -1.635) 1.654 1.655 ( -0.926 -0.926 -0.238) 1.331 1.776 ( -1.917 -1.917 4.047) 4.871 2.054 ( 0.396 0.396 -1.158) 1.286 2.196 ( 4.211 4.211 -0.704) 5.997 2.250 ( 3.086 3.086 4.949) 6.598 2.341 ( -0.702 -0.702 0.272) 1.030 2.368 ( -1.250 -1.250 1.608) 2.389 2.369 ( -2.368 -2.368 0.176) 3.353 2.546 ( -0.960 -0.960 -1.661) 2.145 2.572 ( 0.397 0.397 -1.107) 1.241 2.680 ( 0.248 0.248 -6.064) 6.074 2.958 ( 2.192 2.192 1.011) 3.261 3.136 ( -1.800 -1.800 0.250) 2.558 3.199 ( -2.991 -2.991 0.764) 4.298 8.794 ( -0.507 -0.507 0.360) 0.802 8.801 ( -0.288 -0.288 0.364) 0.546 9.190 ( 1.663 1.663 1.935) 3.045 9.192 ( 1.784 1.784 1.789) 3.093 9.749 ( -0.453 -0.453 -0.619) 0.891 9.871 ( -2.086 -2.086 -1.482) 3.301 18.128 ( -3.345 -3.345 17.879) 18.495 18.633 ( -11.806 -11.806 15.062) 22.486 20.353 ( 1.655 1.655 0.990) 2.541 20.820 ( 23.804 23.804 -2.378) 33.748 22.129 ( -0.042 -0.042 0.203) 0.211 22.157 ( -0.450 -0.450 0.439) 0.772 22.364 ( -18.930 -18.930 2.676) 26.904 22.471 ( -0.952 -0.952 0.163) 1.356 22.471 ( 0.016 0.016 0.075) 0.078 22.679 ( -0.959 -0.959 4.125) 4.342 22.720 ( -0.195 -0.195 -1.200) 1.231 22.753 ( -1.375 -1.375 -3.724) 4.201 22.980 ( 0.350 0.350 -0.174) 0.524 23.001 ( 1.792 1.792 -0.078) 2.535 23.248 ( -0.068 -0.068 -0.257) 0.274 23.251 ( 0.031 0.031 -0.290) 0.293 51.576 ( 0.741 0.741 -3.327) 3.488 51.586 ( 1.123 1.123 -3.441) 3.790 51.957 ( 4.497 4.497 1.810) 6.613 53.140 ( -11.157 -11.157 2.000) 15.905 62.699 ( -0.016 -0.016 -0.092) 0.095 62.707 ( 0.256 0.256 0.467) 0.591 62.837 ( 0.013 0.013 -0.301) 0.301 62.841 ( 0.000 0.000 -0.532) 0.532 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.29 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 7.165 3.959 -1.903) 8.404 0.775 ( 7.819 5.229 0.023) 9.406 1.162 ( -1.947 0.925 6.924) 7.252 1.203 ( 4.262 1.359 8.313) 9.440 1.286 ( -2.522 3.894 1.998) 5.051 1.410 ( 6.686 0.915 3.423) 7.567 1.510 ( 0.960 1.609 -6.909) 7.159 1.568 ( 0.490 -0.578 -0.999) 1.254 1.618 ( -0.203 -1.755 -2.917) 3.411 1.643 ( -0.116 -0.978 -1.454) 1.756 1.668 ( 1.183 -0.454 -1.710) 2.129 1.725 ( -3.441 -0.390 0.464) 3.494 2.071 ( 1.497 -0.306 -1.149) 1.912 2.255 ( -2.700 -1.802 2.379) 4.025 2.275 ( 0.513 2.165 2.929) 3.678 2.334 ( 1.458 2.153 -0.840) 2.733 2.361 ( 0.767 -2.503 -2.703) 3.763 2.381 ( 5.958 0.230 3.625) 6.978 2.522 ( -1.669 -0.692 -1.477) 2.333 2.583 ( 0.865 1.189 0.329) 1.506 2.680 ( -0.301 0.617 -5.283) 5.327 2.984 ( -3.615 -0.238 0.529) 3.662 3.058 ( -1.847 2.713 0.624) 3.341 3.171 ( -0.699 -3.766 0.534) 3.868 8.785 ( -0.458 -0.665 0.332) 0.873 8.793 ( -0.579 -0.471 0.326) 0.815 9.223 ( 1.933 2.866 2.398) 4.207 9.236 ( 2.188 2.293 2.281) 3.905 9.741 ( -0.238 -0.765 -0.492) 0.940 9.822 ( -2.871 -1.819 -1.181) 3.598 18.059 ( -3.342 -3.758 17.688) 18.389 18.368 ( -14.714 -8.732 17.145) 24.222 20.516 ( 15.184 -12.524 0.588) 19.691 21.317 ( 27.970 25.783 -3.361) 38.189 21.925 ( -26.448 -26.274 1.725) 37.320 22.129 ( 0.011 -0.045 0.215) 0.220 22.146 ( -0.597 -0.309 0.385) 0.775 22.467 ( -0.050 0.014 -0.040) 0.066 22.471 ( -0.054 0.017 0.052) 0.077 22.575 ( -10.824 5.917 0.916) 12.370 22.720 ( 0.108 -0.045 -0.567) 0.579 22.728 ( -0.512 0.208 -1.754) 1.839 22.988 ( 0.482 0.522 -0.185) 0.734 23.017 ( -0.023 2.696 -0.137) 2.699 23.247 ( -0.003 -0.044 -0.200) 0.204 23.251 ( -0.047 0.076 -0.206) 0.224 51.595 ( 1.186 0.289 -3.545) 3.749 51.609 ( 1.069 0.637 -3.690) 3.894 52.082 ( 8.772 2.483 2.421) 9.433 52.870 ( -16.483 -7.775 3.208) 18.505 62.696 ( -0.056 0.339 -0.026) 0.345 62.713 ( 0.109 -0.126 0.627) 0.649 62.837 ( 0.015 -0.111 -0.611) 0.621 62.840 ( -0.051 -0.076 -0.722) 0.728 ======================= Grid point 206 (47/50) ======================= q-point: ( 0.43 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 6.008 3.363 -0.562) 6.908 0.906 ( 4.581 4.872 0.505) 6.707 1.102 ( -2.190 0.972 2.858) 3.730 1.152 ( -5.964 2.920 1.886) 6.903 1.365 ( 7.224 1.401 9.886) 12.324 1.481 ( -3.663 0.265 8.381) 9.150 1.529 ( 3.602 -0.930 -0.868) 3.820 1.569 ( 1.637 1.549 -2.584) 3.429 1.612 ( -1.025 -1.531 1.036) 2.113 1.650 ( -3.611 0.888 -3.721) 5.261 1.670 ( 1.405 -1.458 -7.551) 7.818 1.682 ( 0.222 -0.979 -3.976) 4.101 2.110 ( 2.594 -1.008 -0.887) 2.921 2.171 ( -4.047 -1.889 -0.044) 4.467 2.298 ( 1.279 -2.208 2.122) 3.319 2.325 ( -1.372 -2.472 1.030) 3.009 2.419 ( 3.809 0.734 -3.357) 5.130 2.481 ( -2.724 0.068 -1.950) 3.351 2.537 ( 8.497 3.295 5.948) 10.883 2.600 ( 0.488 1.983 2.506) 3.233 2.679 ( 1.380 1.109 -5.507) 5.784 2.812 ( -10.832 1.429 -1.513) 11.030 3.100 ( 3.134 0.095 0.749) 3.224 3.149 ( -1.847 -2.008 0.581) 2.789 8.779 ( -0.075 -0.700 0.312) 0.771 8.783 ( -0.401 -0.632 0.306) 0.809 9.255 ( 1.231 3.370 2.748) 4.519 9.263 ( 0.547 3.140 2.683) 4.166 9.745 ( 0.793 -1.134 -0.497) 1.471 9.773 ( -2.158 -1.485 -0.778) 2.733 18.034 ( 1.485 -4.588 17.675) 18.321 18.134 ( -9.276 -6.160 17.773) 20.973 20.896 ( 24.438 -23.100 0.425) 33.631 21.399 ( -28.068 -27.480 0.935) 39.291 21.839 ( 26.128 22.034 -2.948) 34.305 22.131 ( 0.210 -0.060 0.219) 0.310 22.136 ( -0.498 -0.150 0.376) 0.642 22.280 ( -20.025 15.188 -1.606) 25.185 22.468 ( 0.073 -0.043 -0.021) 0.087 22.470 ( -0.114 -0.023 0.015) 0.117 22.723 ( 0.118 -0.040 -0.432) 0.450 22.724 ( -0.094 0.010 -0.635) 0.642 22.998 ( 0.586 1.051 -0.168) 1.215 23.010 ( -0.593 1.933 -0.158) 2.028 23.248 ( 0.061 0.018 -0.181) 0.192 23.249 ( -0.086 0.069 -0.176) 0.208 51.615 ( 0.792 0.037 -3.768) 3.850 51.621 ( 0.188 0.166 -3.835) 3.844 52.285 ( 12.789 -0.439 3.166) 13.183 52.558 ( -16.031 -3.950 3.602) 16.899 62.700 ( 0.415 0.240 0.159) 0.505 62.709 ( -0.456 0.005 0.465) 0.651 62.837 ( 0.056 -0.168 -0.731) 0.752 62.839 ( -0.100 -0.138 -0.733) 0.753 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.29 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 6.138 6.138 -1.783) 8.861 0.900 ( 7.541 7.541 0.580) 10.680 1.160 ( -1.629 -1.629 2.408) 3.333 1.247 ( 2.913 2.913 9.347) 10.215 1.369 ( 2.247 2.247 1.984) 3.746 1.395 ( -0.136 -0.136 6.596) 6.598 1.543 ( 0.722 0.722 -8.769) 8.829 1.551 ( -0.894 -0.894 4.194) 4.381 1.595 ( -2.056 -2.056 0.395) 2.935 1.628 ( 2.133 2.133 -7.522) 8.105 1.674 ( 0.590 0.590 -0.780) 1.142 1.715 ( -0.905 -0.905 -1.164) 1.731 2.070 ( 0.431 0.431 -1.372) 1.501 2.197 ( -3.925 -3.925 0.892) 5.621 2.265 ( -2.816 -2.816 -0.054) 3.983 2.311 ( -2.578 -2.578 0.305) 3.659 2.374 ( 3.440 3.440 0.749) 4.923 2.476 ( 7.785 7.785 1.350) 11.093 2.507 ( -0.987 -0.987 -0.116) 1.400 2.612 ( 1.738 1.738 0.758) 2.572 2.691 ( 0.546 0.546 -4.113) 4.185 2.979 ( -2.072 -2.072 0.273) 2.943 3.078 ( -2.757 -2.757 -0.022) 3.899 3.104 ( 0.276 0.276 0.487) 0.624 8.772 ( -0.582 -0.582 0.290) 0.873 8.780 ( -0.733 -0.733 0.279) 1.073 9.284 ( 3.094 3.094 3.085) 5.354 9.290 ( 3.140 3.140 2.820) 5.260 9.726 ( -0.721 -0.721 -0.230) 1.046 9.780 ( -2.447 -2.447 -0.826) 3.558 17.977 ( -4.175 -4.175 17.377) 18.353 18.169 ( -11.127 -11.127 17.442) 23.491 20.401 ( 0.533 0.533 0.808) 1.105 21.401 ( -28.408 -28.408 1.418) 40.200 21.793 ( 24.037 24.037 -4.204) 34.252 22.128 ( 0.002 0.002 0.192) 0.192 22.139 ( -0.413 -0.413 0.367) 0.690 22.466 ( 0.004 0.004 -0.034) 0.035 22.471 ( -0.065 -0.065 0.029) 0.096 22.600 ( -2.825 -2.825 -0.693) 4.055 22.720 ( 0.059 0.059 -0.296) 0.308 22.728 ( -0.229 -0.229 -1.297) 1.337 23.003 ( 1.053 1.053 -0.199) 1.503 23.058 ( 1.063 1.063 -0.397) 1.555 23.247 ( 0.035 0.035 -0.118) 0.127 23.251 ( -0.010 -0.010 -0.171) 0.171 51.605 ( 0.663 0.663 -3.651) 3.769 51.620 ( 0.470 0.470 -3.790) 3.848 52.154 ( 5.229 5.229 2.893) 7.940 52.681 ( -11.541 -11.541 3.732) 16.742 62.701 ( 0.150 0.150 -0.225) 0.310 62.711 ( -0.026 -0.026 0.488) 0.489 62.835 ( -0.099 -0.099 -0.716) 0.730 62.838 ( -0.142 -0.142 -0.261) 0.330 ======================= Grid point 213 (49/50) ======================= q-point: ( 0.43 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 5.894 5.219 -0.955) 7.930 1.023 ( 2.800 7.142 0.524) 7.689 1.125 ( 0.683 1.216 1.547) 2.083 1.222 ( -5.942 4.382 2.432) 7.773 1.384 ( 4.022 0.117 8.538) 9.439 1.456 ( -0.245 -3.584 5.266) 6.375 1.501 ( -0.052 -1.604 4.227) 4.521 1.548 ( -2.162 -4.487 2.698) 5.664 1.604 ( 3.606 2.325 -8.070) 9.140 1.669 ( 0.215 0.903 -3.258) 3.388 1.675 ( -0.982 1.577 -4.525) 4.891 1.685 ( -0.955 1.319 -2.770) 3.214 2.092 ( 1.729 -0.734 -1.443) 2.369 2.131 ( -2.664 -2.031 -0.864) 3.460 2.231 ( -0.256 -4.388 0.056) 4.396 2.258 ( -2.635 -4.424 0.172) 5.152 2.439 ( 2.965 1.464 0.634) 3.367 2.482 ( -1.704 0.081 0.364) 1.744 2.625 ( 5.800 5.038 3.540) 8.459 2.643 ( 1.331 2.294 1.588) 3.091 2.712 ( 3.503 2.681 -4.378) 6.215 2.858 ( -9.034 3.192 -0.936) 9.627 3.077 ( 1.624 -3.340 -0.024) 3.714 3.104 ( -0.844 -2.092 0.174) 2.263 8.765 ( -0.117 -0.693 0.266) 0.752 8.769 ( -0.445 -0.758 0.259) 0.916 9.330 ( 1.553 4.016 3.479) 5.536 9.334 ( 1.168 3.937 3.351) 5.300 9.720 ( 0.298 -1.322 -0.104) 1.359 9.739 ( -1.692 -1.906 -0.366) 2.575 17.931 ( 0.003 -5.551 17.227) 18.100 17.994 ( -6.716 -7.785 17.368) 20.183 20.538 ( 13.803 -14.072 0.666) 19.723 20.899 ( -23.925 -24.359 0.894) 34.155 22.127 ( 0.511 0.216 0.494) 0.743 22.132 ( -0.309 -0.224 0.366) 0.529 22.199 ( 18.036 15.241 -4.171) 23.979 22.467 ( -0.149 0.130 -0.082) 0.214 22.469 ( -0.198 0.003 -0.022) 0.200 22.473 ( -10.396 5.390 -2.669) 12.011 22.722 ( 0.092 -0.017 -0.221) 0.241 22.724 ( -0.134 -0.056 -0.447) 0.470 23.027 ( 1.479 1.949 -0.277) 2.462 23.054 ( -1.180 2.380 -0.428) 2.691 23.248 ( 0.098 0.044 -0.100) 0.147 23.250 ( -0.087 0.031 -0.133) 0.162 51.617 ( 0.579 0.178 -3.782) 3.831 51.624 ( -0.082 0.085 -3.839) 3.841 52.281 ( 8.306 0.214 3.466) 9.002 52.464 ( -11.020 -5.581 3.834) 12.934 62.704 ( 0.240 0.216 -0.153) 0.357 62.709 ( -0.228 0.020 0.127) 0.261 62.834 ( 0.029 -0.180 -0.436) 0.472 62.836 ( -0.142 -0.198 -0.192) 0.310 ======================= Grid point 220 (50/50) ======================= q-point: ( 0.43 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 4.467 4.467 -0.887) 6.379 1.113 ( -0.647 -0.647 -0.134) 0.924 1.180 ( 7.047 7.047 1.116) 10.028 1.301 ( 0.532 0.532 2.612) 2.718 1.331 ( -2.462 -2.462 1.198) 3.683 1.394 ( -3.012 -3.012 3.074) 5.253 1.473 ( -1.597 -1.597 6.208) 6.607 1.477 ( -1.557 -1.557 7.458) 7.776 1.663 ( 3.358 3.358 -7.203) 8.627 1.684 ( 0.499 0.499 -2.009) 2.129 1.690 ( 0.327 0.327 -0.724) 0.859 1.707 ( -0.308 -0.308 -4.252) 4.274 2.090 ( 0.677 0.677 -1.890) 2.119 2.105 ( -0.726 -0.726 -1.884) 2.146 2.163 ( -2.135 -2.135 -0.788) 3.121 2.176 ( -3.438 -3.438 -0.366) 4.876 2.467 ( 1.226 1.226 1.357) 2.202 2.481 ( -0.336 -0.336 1.130) 1.226 2.677 ( 1.244 1.244 2.017) 2.677 2.683 ( 0.901 0.901 2.271) 2.604 2.801 ( 6.281 6.281 -2.101) 9.129 2.894 ( -1.525 -1.525 -0.598) 2.238 3.018 ( -0.603 -0.603 -0.925) 1.258 3.057 ( -2.994 -2.994 -0.454) 4.258 8.756 ( -0.233 -0.233 0.245) 0.411 8.757 ( -0.363 -0.363 0.242) 0.567 9.389 ( 1.860 1.860 3.947) 4.743 9.391 ( 1.662 1.662 3.867) 4.525 9.703 ( -0.369 -0.369 0.239) 0.574 9.710 ( -1.068 -1.068 0.112) 1.515 17.855 ( -1.860 -1.860 16.897) 17.100 17.876 ( -4.052 -4.052 16.969) 17.910 20.398 ( -0.321 -0.321 0.523) 0.693 20.529 ( -14.023 -14.023 0.598) 19.840 22.127 ( 0.010 0.010 0.386) 0.386 22.129 ( -0.145 -0.145 0.375) 0.427 22.419 ( 8.069 8.069 -4.209) 12.162 22.467 ( 0.023 0.023 -0.019) 0.037 22.468 ( -0.059 -0.059 -0.010) 0.084 22.508 ( -1.547 -1.547 -3.658) 4.262 22.722 ( 0.017 0.017 -0.092) 0.095 22.723 ( -0.063 -0.063 -0.171) 0.193 23.065 ( 1.778 1.778 -0.557) 2.576 23.082 ( 0.254 0.254 -0.706) 0.792 23.249 ( 0.053 0.053 -0.018) 0.077 23.250 ( -0.034 -0.034 -0.054) 0.073 51.621 ( 0.203 0.203 -3.823) 3.834 51.624 ( -0.083 -0.083 -3.844) 3.846 52.301 ( 2.188 2.188 3.780) 4.884 52.365 ( -4.540 -4.540 3.926) 7.526 62.707 ( 0.129 0.129 -0.327) 0.374 62.709 ( -0.047 -0.047 -0.207) 0.217 62.832 ( -0.044 -0.044 -0.037) 0.073 62.832 ( -0.122 -0.122 0.085) 0.193 =================== 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 3/23814 10.0 13.822 13.822 22.647 0.000 0.000 0.000 3/23814 20.0 4.126 4.126 7.635 -0.000 0.000 0.000 3/23814 30.0 2.516 2.516 4.517 -0.000 0.000 0.000 3/23814 40.0 1.867 1.867 3.251 -0.000 0.000 0.000 3/23814 50.0 1.504 1.504 2.562 -0.000 0.000 0.000 3/23814 60.0 1.265 1.265 2.122 -0.000 0.000 0.000 3/23814 70.0 1.092 1.092 1.814 -0.000 0.000 0.000 3/23814 80.0 0.961 0.961 1.584 -0.000 0.000 0.000 3/23814 90.0 0.857 0.857 1.406 -0.000 0.000 0.000 3/23814 100.0 0.772 0.772 1.264 -0.000 0.000 0.000 3/23814 110.0 0.703 0.703 1.147 -0.000 0.000 0.000 3/23814 120.0 0.645 0.645 1.049 -0.000 0.000 0.000 3/23814 130.0 0.595 0.595 0.967 -0.000 0.000 0.000 3/23814 140.0 0.552 0.552 0.896 -0.000 0.000 0.000 3/23814 150.0 0.515 0.515 0.835 -0.000 0.000 0.000 3/23814 160.0 0.483 0.483 0.781 -0.000 0.000 0.000 3/23814 170.0 0.454 0.454 0.734 -0.000 0.000 0.000 3/23814 180.0 0.428 0.428 0.692 -0.000 0.000 0.000 3/23814 190.0 0.406 0.406 0.655 -0.000 0.000 0.000 3/23814 200.0 0.385 0.385 0.622 -0.000 0.000 0.000 3/23814 210.0 0.366 0.366 0.592 -0.000 0.000 0.000 3/23814 220.0 0.350 0.350 0.565 -0.000 0.000 0.000 3/23814 230.0 0.334 0.334 0.540 -0.000 0.000 0.000 3/23814 240.0 0.320 0.320 0.517 -0.000 0.000 0.000 3/23814 250.0 0.307 0.307 0.497 -0.000 0.000 0.000 3/23814 260.0 0.295 0.295 0.477 -0.000 0.000 0.000 3/23814 270.0 0.284 0.284 0.460 -0.000 0.000 0.000 3/23814 280.0 0.274 0.274 0.443 -0.000 0.000 0.000 3/23814 290.0 0.265 0.265 0.428 -0.000 0.000 0.000 3/23814 300.0 0.256 0.256 0.414 -0.000 0.000 0.000 3/23814 310.0 0.248 0.248 0.401 -0.000 0.000 0.000 3/23814 320.0 0.240 0.240 0.388 -0.000 0.000 0.000 3/23814 330.0 0.233 0.233 0.377 -0.000 0.000 0.000 3/23814 340.0 0.226 0.226 0.366 -0.000 0.000 0.000 3/23814 350.0 0.219 0.219 0.355 -0.000 0.000 0.000 3/23814 360.0 0.213 0.213 0.346 -0.000 0.000 0.000 3/23814 370.0 0.208 0.208 0.336 -0.000 0.000 0.000 3/23814 380.0 0.202 0.202 0.328 -0.000 0.000 0.000 3/23814 390.0 0.197 0.197 0.319 -0.000 0.000 0.000 3/23814 400.0 0.192 0.192 0.312 -0.000 0.000 0.000 3/23814 410.0 0.188 0.188 0.304 -0.000 0.000 0.000 3/23814 420.0 0.183 0.183 0.297 -0.000 0.000 0.000 3/23814 430.0 0.179 0.179 0.290 -0.000 0.000 0.000 3/23814 440.0 0.175 0.175 0.284 -0.000 0.000 0.000 3/23814 450.0 0.171 0.171 0.278 -0.000 0.000 0.000 3/23814 460.0 0.168 0.168 0.272 -0.000 0.000 0.000 3/23814 470.0 0.164 0.164 0.266 -0.000 0.000 0.000 3/23814 480.0 0.161 0.161 0.261 -0.000 0.000 0.000 3/23814 490.0 0.157 0.157 0.256 -0.000 0.000 0.000 3/23814 500.0 0.154 0.154 0.251 -0.000 0.000 0.000 3/23814 510.0 0.151 0.151 0.246 -0.000 0.000 0.000 3/23814 520.0 0.149 0.149 0.241 -0.000 0.000 0.000 3/23814 530.0 0.146 0.146 0.237 -0.000 0.000 0.000 3/23814 540.0 0.143 0.143 0.233 -0.000 0.000 0.000 3/23814 550.0 0.141 0.141 0.229 -0.000 0.000 0.000 3/23814 560.0 0.138 0.138 0.225 -0.000 0.000 0.000 3/23814 570.0 0.136 0.136 0.221 -0.000 0.000 0.000 3/23814 580.0 0.134 0.134 0.217 -0.000 0.000 0.000 3/23814 590.0 0.131 0.131 0.214 -0.000 0.000 0.000 3/23814 600.0 0.129 0.129 0.210 -0.000 0.000 0.000 3/23814 610.0 0.127 0.127 0.207 -0.000 0.000 0.000 3/23814 620.0 0.125 0.125 0.204 -0.000 0.000 0.000 3/23814 630.0 0.123 0.123 0.200 -0.000 0.000 0.000 3/23814 640.0 0.121 0.121 0.197 -0.000 0.000 0.000 3/23814 650.0 0.120 0.120 0.194 -0.000 0.000 0.000 3/23814 660.0 0.118 0.118 0.192 -0.000 0.000 0.000 3/23814 670.0 0.116 0.116 0.189 -0.000 0.000 0.000 3/23814 680.0 0.114 0.114 0.186 -0.000 0.000 0.000 3/23814 690.0 0.113 0.113 0.184 -0.000 0.000 0.000 3/23814 700.0 0.111 0.111 0.181 -0.000 0.000 0.000 3/23814 710.0 0.110 0.110 0.179 -0.000 0.000 0.000 3/23814 720.0 0.108 0.108 0.176 -0.000 0.000 0.000 3/23814 730.0 0.107 0.107 0.174 -0.000 0.000 0.000 3/23814 740.0 0.105 0.105 0.172 -0.000 0.000 0.000 3/23814 750.0 0.104 0.104 0.169 -0.000 0.000 0.000 3/23814 760.0 0.103 0.103 0.167 -0.000 0.000 0.000 3/23814 770.0 0.101 0.101 0.165 -0.000 0.000 0.000 3/23814 780.0 0.100 0.100 0.163 -0.000 0.000 0.000 3/23814 790.0 0.099 0.099 0.161 -0.000 0.000 0.000 3/23814 800.0 0.098 0.098 0.159 -0.000 0.000 0.000 3/23814 810.0 0.097 0.097 0.157 -0.000 0.000 0.000 3/23814 820.0 0.095 0.095 0.155 -0.000 0.000 0.000 3/23814 830.0 0.094 0.094 0.154 -0.000 0.000 0.000 3/23814 840.0 0.093 0.093 0.152 -0.000 0.000 0.000 3/23814 850.0 0.092 0.092 0.150 -0.000 0.000 0.000 3/23814 860.0 0.091 0.091 0.148 -0.000 0.000 0.000 3/23814 870.0 0.090 0.090 0.147 -0.000 0.000 0.000 3/23814 880.0 0.089 0.089 0.145 -0.000 0.000 0.000 3/23814 890.0 0.088 0.088 0.144 -0.000 0.000 0.000 3/23814 900.0 0.087 0.087 0.142 -0.000 0.000 0.000 3/23814 910.0 0.086 0.086 0.140 -0.000 0.000 0.000 3/23814 920.0 0.085 0.085 0.139 -0.000 0.000 0.000 3/23814 930.0 0.084 0.084 0.138 -0.000 0.000 0.000 3/23814 940.0 0.084 0.084 0.136 -0.000 0.000 0.000 3/23814 950.0 0.083 0.083 0.135 -0.000 0.000 0.000 3/23814 960.0 0.082 0.082 0.133 -0.000 0.000 0.000 3/23814 970.0 0.081 0.081 0.132 -0.000 0.000 0.000 3/23814 980.0 0.080 0.080 0.131 -0.000 0.000 0.000 3/23814 990.0 0.079 0.079 0.129 -0.000 0.000 0.000 3/23814 1000.0 0.079 0.079 0.128 -0.000 0.000 0.000 3/23814 Thermal conductivity related properties were written into "kappa-m779.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:05:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|