----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.164184489999999 -8.384534105000000 0.000000000000000 b 2.164184489999999 8.384534105000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.422630289999999 Atomic positions (fractional): *1 Cs 0.25244494167165 0.74755505832835 0.75000000000000 132.905 2 Cs 0.74755505832835 0.25244494167165 0.25000000000000 132.905 *3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 *5 Zn 0.53669066063758 0.46330933936242 0.75000000000000 65.380 6 Zn 0.46330933936242 0.53669066063758 0.25000000000000 65.380 *7 Te 0.93877864877648 0.06122135122352 0.75000000000000 127.600 *8 Te 0.37905701037008 0.62094298962992 0.05608949442316 127.600 9 Te 0.06122135122352 0.93877864877648 0.25000000000000 127.600 10 Te 0.62094298962992 0.37905701037008 0.55608949442316 127.600 11 Te 0.62094298962992 0.37905701037008 0.94391050557684 127.600 12 Te 0.37905701037008 0.62094298962992 0.44391050557684 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.328368979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.769068210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.422630289999999 Atomic positions (fractional): *1 Cs 0.50000000000000 0.24755505832835 0.75000000000000 132.905 > 1 2 Cs 0.00000000000000 0.25244494167165 0.25000000000000 132.905 > 2 3 Cs 0.00000000000000 0.74755505832835 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.75244494167165 0.25000000000000 132.905 > 2 *5 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 6 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 4 7 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 3 8 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 4 *9 Zn 0.00000000000000 0.46330933936242 0.75000000000000 65.380 > 5 10 Zn 0.50000000000000 0.03669066063758 0.25000000000000 65.380 > 6 11 Zn 0.50000000000000 0.96330933936242 0.75000000000000 65.380 > 5 12 Zn 0.00000000000000 0.53669066063758 0.25000000000000 65.380 > 6 *13 Te 0.00000000000000 0.06122135122352 0.75000000000000 127.600 > 7 *14 Te 0.50000000000000 0.12094298962992 0.05608949442316 127.600 > 8 15 Te 0.50000000000000 0.43877864877648 0.25000000000000 127.600 > 9 16 Te 0.00000000000000 0.37905701037008 0.55608949442316 127.600 > 10 17 Te 0.00000000000000 0.37905701037008 0.94391050557684 127.600 > 11 18 Te 0.50000000000000 0.12094298962992 0.44391050557684 127.600 > 12 19 Te 0.50000000000000 0.56122135122352 0.75000000000000 127.600 > 7 20 Te 0.00000000000000 0.62094298962992 0.05608949442316 127.600 > 8 21 Te 0.00000000000000 0.93877864877648 0.25000000000000 127.600 > 9 22 Te 0.50000000000000 0.87905701037008 0.55608949442316 127.600 > 10 23 Te 0.50000000000000 0.87905701037008 0.94391050557684 127.600 > 11 24 Te 0.00000000000000 0.62094298962992 0.44391050557684 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.985106939999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.769068210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.845260579999998 Atomic positions (fractional): *1 Cs 0.16666666666667 0.24755505832835 0.37500000000000 132.905 > 1 2 Cs 0.50000000000000 0.24755505832835 0.37500000000000 132.905 > 1 3 Cs 0.83333333333333 0.24755505832835 0.37500000000000 132.905 > 1 4 Cs 0.16666666666667 0.24755505832835 0.87500000000000 132.905 > 1 5 Cs 0.50000000000000 0.24755505832835 0.87500000000000 132.905 > 1 6 Cs 0.83333333333333 0.24755505832835 0.87500000000000 132.905 > 1 7 Cs 0.00000000000000 0.25244494167165 0.12500000000000 132.905 > 2 8 Cs 0.33333333333333 0.25244494167165 0.12500000000000 132.905 > 2 9 Cs 0.66666666666667 0.25244494167165 0.12500000000000 132.905 > 2 10 Cs 0.00000000000000 0.25244494167165 0.62500000000000 132.905 > 2 11 Cs 0.33333333333333 0.25244494167165 0.62500000000000 132.905 > 2 12 Cs 0.66666666666667 0.25244494167165 0.62500000000000 132.905 > 2 13 Cs 0.00000000000000 0.74755505832835 0.37500000000000 132.905 > 1 14 Cs 0.33333333333333 0.74755505832835 0.37500000000000 132.905 > 1 15 Cs 0.66666666666667 0.74755505832835 0.37500000000000 132.905 > 1 16 Cs 0.00000000000000 0.74755505832835 0.87500000000000 132.905 > 1 17 Cs 0.33333333333333 0.74755505832835 0.87500000000000 132.905 > 1 18 Cs 0.66666666666667 0.74755505832835 0.87500000000000 132.905 > 1 19 Cs 0.16666666666667 0.75244494167165 0.12500000000000 132.905 > 2 20 Cs 0.50000000000000 0.75244494167165 0.12500000000000 132.905 > 2 21 Cs 0.83333333333333 0.75244494167165 0.12500000000000 132.905 > 2 22 Cs 0.16666666666667 0.75244494167165 0.62500000000000 132.905 > 2 23 Cs 0.50000000000000 0.75244494167165 0.62500000000000 132.905 > 2 24 Cs 0.83333333333333 0.75244494167165 0.62500000000000 132.905 > 2 *25 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 3 26 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 3 27 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 3 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 3 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 3 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 3 31 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 4 32 Er 0.33333333333333 0.00000000000000 0.25000000000000 167.259 > 4 33 Er 0.66666666666667 0.00000000000000 0.25000000000000 167.259 > 4 34 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 4 35 Er 0.33333333333333 0.00000000000000 0.75000000000000 167.259 > 4 36 Er 0.66666666666667 0.00000000000000 0.75000000000000 167.259 > 4 37 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 3 38 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 3 39 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 3 40 Er 0.16666666666667 0.50000000000000 0.50000000000000 167.259 > 3 41 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 3 42 Er 0.83333333333333 0.50000000000000 0.50000000000000 167.259 > 3 43 Er 0.16666666666667 0.50000000000000 0.25000000000000 167.259 > 4 44 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 4 45 Er 0.83333333333333 0.50000000000000 0.25000000000000 167.259 > 4 46 Er 0.16666666666667 0.50000000000000 0.75000000000000 167.259 > 4 47 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 4 48 Er 0.83333333333333 0.50000000000000 0.75000000000000 167.259 > 4 *49 Zn 0.00000000000000 0.46330933936242 0.37500000000000 65.380 > 5 50 Zn 0.33333333333333 0.46330933936242 0.37500000000000 65.380 > 5 51 Zn 0.66666666666667 0.46330933936242 0.37500000000000 65.380 > 5 52 Zn 0.00000000000000 0.46330933936242 0.87500000000000 65.380 > 5 53 Zn 0.33333333333333 0.46330933936242 0.87500000000000 65.380 > 5 54 Zn 0.66666666666667 0.46330933936242 0.87500000000000 65.380 > 5 55 Zn 0.16666666666667 0.03669066063758 0.12500000000000 65.380 > 6 56 Zn 0.50000000000000 0.03669066063758 0.12500000000000 65.380 > 6 57 Zn 0.83333333333333 0.03669066063758 0.12500000000000 65.380 > 6 58 Zn 0.16666666666667 0.03669066063758 0.62500000000000 65.380 > 6 59 Zn 0.50000000000000 0.03669066063758 0.62500000000000 65.380 > 6 60 Zn 0.83333333333333 0.03669066063758 0.62500000000000 65.380 > 6 61 Zn 0.16666666666667 0.96330933936242 0.37500000000000 65.380 > 5 62 Zn 0.50000000000000 0.96330933936242 0.37500000000000 65.380 > 5 63 Zn 0.83333333333333 0.96330933936242 0.37500000000000 65.380 > 5 64 Zn 0.16666666666667 0.96330933936242 0.87500000000000 65.380 > 5 65 Zn 0.50000000000000 0.96330933936242 0.87500000000000 65.380 > 5 66 Zn 0.83333333333333 0.96330933936242 0.87500000000000 65.380 > 5 67 Zn 0.00000000000000 0.53669066063758 0.12500000000000 65.380 > 6 68 Zn 0.33333333333333 0.53669066063758 0.12500000000000 65.380 > 6 69 Zn 0.66666666666667 0.53669066063758 0.12500000000000 65.380 > 6 70 Zn 0.00000000000000 0.53669066063758 0.62500000000000 65.380 > 6 71 Zn 0.33333333333333 0.53669066063758 0.62500000000000 65.380 > 6 72 Zn 0.66666666666667 0.53669066063758 0.62500000000000 65.380 > 6 *73 Te 0.00000000000000 0.06122135122352 0.37500000000000 127.600 > 7 74 Te 0.33333333333333 0.06122135122352 0.37500000000000 127.600 > 7 75 Te 0.66666666666667 0.06122135122352 0.37500000000000 127.600 > 7 76 Te 0.00000000000000 0.06122135122352 0.87500000000000 127.600 > 7 77 Te 0.33333333333333 0.06122135122352 0.87500000000000 127.600 > 7 78 Te 0.66666666666667 0.06122135122352 0.87500000000000 127.600 > 7 *79 Te 0.16666666666667 0.12094298962992 0.02804474721158 127.600 > 8 80 Te 0.50000000000000 0.12094298962992 0.02804474721158 127.600 > 8 81 Te 0.83333333333333 0.12094298962992 0.02804474721158 127.600 > 8 82 Te 0.16666666666667 0.12094298962992 0.52804474721158 127.600 > 8 83 Te 0.50000000000000 0.12094298962992 0.52804474721158 127.600 > 8 84 Te 0.83333333333333 0.12094298962992 0.52804474721158 127.600 > 8 85 Te 0.16666666666667 0.43877864877648 0.12500000000000 127.600 > 9 86 Te 0.50000000000000 0.43877864877648 0.12500000000000 127.600 > 9 87 Te 0.83333333333333 0.43877864877648 0.12500000000000 127.600 > 9 88 Te 0.16666666666667 0.43877864877648 0.62500000000000 127.600 > 9 89 Te 0.50000000000000 0.43877864877648 0.62500000000000 127.600 > 9 90 Te 0.83333333333333 0.43877864877648 0.62500000000000 127.600 > 9 91 Te 0.00000000000000 0.37905701037008 0.27804474721158 127.600 > 10 92 Te 0.33333333333333 0.37905701037008 0.27804474721158 127.600 > 10 93 Te 0.66666666666667 0.37905701037008 0.27804474721158 127.600 > 10 94 Te 0.00000000000000 0.37905701037008 0.77804474721158 127.600 > 10 95 Te 0.33333333333333 0.37905701037008 0.77804474721158 127.600 > 10 96 Te 0.66666666666667 0.37905701037008 0.77804474721158 127.600 > 10 97 Te 0.00000000000000 0.37905701037008 0.47195525278842 127.600 > 11 98 Te 0.33333333333333 0.37905701037008 0.47195525278842 127.600 > 11 99 Te 0.66666666666667 0.37905701037008 0.47195525278842 127.600 > 11 100 Te 0.00000000000000 0.37905701037008 0.97195525278842 127.600 > 11 101 Te 0.33333333333333 0.37905701037008 0.97195525278842 127.600 > 11 102 Te 0.66666666666667 0.37905701037008 0.97195525278842 127.600 > 11 103 Te 0.16666666666667 0.12094298962992 0.22195525278842 127.600 > 12 104 Te 0.50000000000000 0.12094298962992 0.22195525278842 127.600 > 12 105 Te 0.83333333333333 0.12094298962992 0.22195525278842 127.600 > 12 106 Te 0.16666666666667 0.12094298962992 0.72195525278842 127.600 > 12 107 Te 0.50000000000000 0.12094298962992 0.72195525278842 127.600 > 12 108 Te 0.83333333333333 0.12094298962992 0.72195525278842 127.600 > 12 109 Te 0.16666666666667 0.56122135122352 0.37500000000000 127.600 > 7 110 Te 0.50000000000000 0.56122135122352 0.37500000000000 127.600 > 7 111 Te 0.83333333333333 0.56122135122352 0.37500000000000 127.600 > 7 112 Te 0.16666666666667 0.56122135122352 0.87500000000000 127.600 > 7 113 Te 0.50000000000000 0.56122135122352 0.87500000000000 127.600 > 7 114 Te 0.83333333333333 0.56122135122352 0.87500000000000 127.600 > 7 115 Te 0.00000000000000 0.62094298962992 0.02804474721158 127.600 > 8 116 Te 0.33333333333333 0.62094298962992 0.02804474721158 127.600 > 8 117 Te 0.66666666666667 0.62094298962992 0.02804474721158 127.600 > 8 118 Te 0.00000000000000 0.62094298962992 0.52804474721158 127.600 > 8 119 Te 0.33333333333333 0.62094298962992 0.52804474721158 127.600 > 8 120 Te 0.66666666666667 0.62094298962992 0.52804474721158 127.600 > 8 121 Te 0.00000000000000 0.93877864877648 0.12500000000000 127.600 > 9 122 Te 0.33333333333333 0.93877864877648 0.12500000000000 127.600 > 9 123 Te 0.66666666666667 0.93877864877648 0.12500000000000 127.600 > 9 124 Te 0.00000000000000 0.93877864877648 0.62500000000000 127.600 > 9 125 Te 0.33333333333333 0.93877864877648 0.62500000000000 127.600 > 9 126 Te 0.66666666666667 0.93877864877648 0.62500000000000 127.600 > 9 127 Te 0.16666666666667 0.87905701037008 0.27804474721158 127.600 > 10 128 Te 0.50000000000000 0.87905701037008 0.27804474721158 127.600 > 10 129 Te 0.83333333333333 0.87905701037008 0.27804474721158 127.600 > 10 130 Te 0.16666666666667 0.87905701037008 0.77804474721158 127.600 > 10 131 Te 0.50000000000000 0.87905701037008 0.77804474721158 127.600 > 10 132 Te 0.83333333333333 0.87905701037008 0.77804474721158 127.600 > 10 133 Te 0.16666666666667 0.87905701037008 0.47195525278842 127.600 > 11 134 Te 0.50000000000000 0.87905701037008 0.47195525278842 127.600 > 11 135 Te 0.83333333333333 0.87905701037008 0.47195525278842 127.600 > 11 136 Te 0.16666666666667 0.87905701037008 0.97195525278842 127.600 > 11 137 Te 0.50000000000000 0.87905701037008 0.97195525278842 127.600 > 11 138 Te 0.83333333333333 0.87905701037008 0.97195525278842 127.600 > 11 139 Te 0.00000000000000 0.62094298962992 0.22195525278842 127.600 > 12 140 Te 0.33333333333333 0.62094298962992 0.22195525278842 127.600 > 12 141 Te 0.66666666666667 0.62094298962992 0.22195525278842 127.600 > 12 142 Te 0.00000000000000 0.62094298962992 0.72195525278842 127.600 > 12 143 Te 0.33333333333333 0.62094298962992 0.72195525278842 127.600 > 12 144 Te 0.66666666666667 0.62094298962992 0.72195525278842 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3610181 0.0000000 0.0000000 0.0000000 5.3222685 0.0000000 0.0000000 0.0000000 8.2475866 -------------------------- Born effective charges -------------------------- 1 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 2 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 3 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 0.3957776 0.0000000 0.4878233 4.8231472 4 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 -0.3957776 0.0000000 -0.4878233 4.8231472 5 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 6 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 7 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 8 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 9 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 10 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 11 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 12 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.697 Solver_block: 200 / 240 - Time: 1.649 Solver_block: 240 / 240 - Time: 0.742 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.116 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:27:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:27:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.164184489999999 -8.384534105000000 0.000000000000000 b 2.164184489999999 8.384534105000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.422630289999999 Atomic positions (fractional): 1 Cs 0.25244494167165 0.74755505832835 0.75000000000000 132.905 2 Cs 0.74755505832835 0.25244494167165 0.25000000000000 132.905 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 5 Zn 0.53669066063758 0.46330933936242 0.75000000000000 65.380 6 Zn 0.46330933936242 0.53669066063758 0.25000000000000 65.380 7 Te 0.93877864877648 0.06122135122352 0.75000000000000 127.600 8 Te 0.37905701037008 0.62094298962992 0.05608949442316 127.600 9 Te 0.06122135122352 0.93877864877648 0.25000000000000 127.600 10 Te 0.62094298962992 0.37905701037008 0.55608949442316 127.600 11 Te 0.62094298962992 0.37905701037008 0.94391050557684 127.600 12 Te 0.37905701037008 0.62094298962992 0.44391050557684 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.985106939999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.769068210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.845260579999998 Atomic positions (fractional): 1 Cs 0.16666666666667 0.24755505832835 0.37500000000000 132.905 > 1 2 Cs 0.50000000000000 0.24755505832835 0.37500000000000 132.905 > 1 3 Cs 0.83333333333333 0.24755505832835 0.37500000000000 132.905 > 1 4 Cs 0.16666666666667 0.24755505832835 0.87500000000000 132.905 > 1 5 Cs 0.50000000000000 0.24755505832835 0.87500000000000 132.905 > 1 6 Cs 0.83333333333333 0.24755505832835 0.87500000000000 132.905 > 1 7 Cs 0.00000000000000 0.25244494167165 0.12500000000000 132.905 > 7 8 Cs 0.33333333333333 0.25244494167165 0.12500000000000 132.905 > 7 9 Cs 0.66666666666667 0.25244494167165 0.12500000000000 132.905 > 7 10 Cs 0.00000000000000 0.25244494167165 0.62500000000000 132.905 > 7 11 Cs 0.33333333333333 0.25244494167165 0.62500000000000 132.905 > 7 12 Cs 0.66666666666667 0.25244494167165 0.62500000000000 132.905 > 7 13 Cs 0.00000000000000 0.74755505832835 0.37500000000000 132.905 > 1 14 Cs 0.33333333333333 0.74755505832835 0.37500000000000 132.905 > 1 15 Cs 0.66666666666667 0.74755505832835 0.37500000000000 132.905 > 1 16 Cs 0.00000000000000 0.74755505832835 0.87500000000000 132.905 > 1 17 Cs 0.33333333333333 0.74755505832835 0.87500000000000 132.905 > 1 18 Cs 0.66666666666667 0.74755505832835 0.87500000000000 132.905 > 1 19 Cs 0.16666666666667 0.75244494167165 0.12500000000000 132.905 > 7 20 Cs 0.50000000000000 0.75244494167165 0.12500000000000 132.905 > 7 21 Cs 0.83333333333333 0.75244494167165 0.12500000000000 132.905 > 7 22 Cs 0.16666666666667 0.75244494167165 0.62500000000000 132.905 > 7 23 Cs 0.50000000000000 0.75244494167165 0.62500000000000 132.905 > 7 24 Cs 0.83333333333333 0.75244494167165 0.62500000000000 132.905 > 7 25 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 25 26 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 25 27 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 25 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 25 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 25 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 25 31 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 31 32 Er 0.33333333333333 0.00000000000000 0.25000000000000 167.259 > 31 33 Er 0.66666666666667 0.00000000000000 0.25000000000000 167.259 > 31 34 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 31 35 Er 0.33333333333333 0.00000000000000 0.75000000000000 167.259 > 31 36 Er 0.66666666666667 0.00000000000000 0.75000000000000 167.259 > 31 37 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 25 38 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 25 39 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 25 40 Er 0.16666666666667 0.50000000000000 0.50000000000000 167.259 > 25 41 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 25 42 Er 0.83333333333333 0.50000000000000 0.50000000000000 167.259 > 25 43 Er 0.16666666666667 0.50000000000000 0.25000000000000 167.259 > 31 44 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 31 45 Er 0.83333333333333 0.50000000000000 0.25000000000000 167.259 > 31 46 Er 0.16666666666667 0.50000000000000 0.75000000000000 167.259 > 31 47 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 31 48 Er 0.83333333333333 0.50000000000000 0.75000000000000 167.259 > 31 49 Zn 0.00000000000000 0.46330933936242 0.37500000000000 65.380 > 49 50 Zn 0.33333333333333 0.46330933936242 0.37500000000000 65.380 > 49 51 Zn 0.66666666666667 0.46330933936242 0.37500000000000 65.380 > 49 52 Zn 0.00000000000000 0.46330933936242 0.87500000000000 65.380 > 49 53 Zn 0.33333333333333 0.46330933936242 0.87500000000000 65.380 > 49 54 Zn 0.66666666666667 0.46330933936242 0.87500000000000 65.380 > 49 55 Zn 0.16666666666667 0.03669066063758 0.12500000000000 65.380 > 55 56 Zn 0.50000000000000 0.03669066063758 0.12500000000000 65.380 > 55 57 Zn 0.83333333333333 0.03669066063758 0.12500000000000 65.380 > 55 58 Zn 0.16666666666667 0.03669066063758 0.62500000000000 65.380 > 55 59 Zn 0.50000000000000 0.03669066063758 0.62500000000000 65.380 > 55 60 Zn 0.83333333333333 0.03669066063758 0.62500000000000 65.380 > 55 61 Zn 0.16666666666667 0.96330933936242 0.37500000000000 65.380 > 49 62 Zn 0.50000000000000 0.96330933936242 0.37500000000000 65.380 > 49 63 Zn 0.83333333333333 0.96330933936242 0.37500000000000 65.380 > 49 64 Zn 0.16666666666667 0.96330933936242 0.87500000000000 65.380 > 49 65 Zn 0.50000000000000 0.96330933936242 0.87500000000000 65.380 > 49 66 Zn 0.83333333333333 0.96330933936242 0.87500000000000 65.380 > 49 67 Zn 0.00000000000000 0.53669066063758 0.12500000000000 65.380 > 55 68 Zn 0.33333333333333 0.53669066063758 0.12500000000000 65.380 > 55 69 Zn 0.66666666666667 0.53669066063758 0.12500000000000 65.380 > 55 70 Zn 0.00000000000000 0.53669066063758 0.62500000000000 65.380 > 55 71 Zn 0.33333333333333 0.53669066063758 0.62500000000000 65.380 > 55 72 Zn 0.66666666666667 0.53669066063758 0.62500000000000 65.380 > 55 73 Te 0.00000000000000 0.06122135122352 0.37500000000000 127.600 > 73 74 Te 0.33333333333333 0.06122135122352 0.37500000000000 127.600 > 73 75 Te 0.66666666666667 0.06122135122352 0.37500000000000 127.600 > 73 76 Te 0.00000000000000 0.06122135122352 0.87500000000000 127.600 > 73 77 Te 0.33333333333333 0.06122135122352 0.87500000000000 127.600 > 73 78 Te 0.66666666666667 0.06122135122352 0.87500000000000 127.600 > 73 79 Te 0.16666666666667 0.12094298962992 0.02804474721158 127.600 > 79 80 Te 0.50000000000000 0.12094298962992 0.02804474721158 127.600 > 79 81 Te 0.83333333333333 0.12094298962992 0.02804474721158 127.600 > 79 82 Te 0.16666666666667 0.12094298962992 0.52804474721158 127.600 > 79 83 Te 0.50000000000000 0.12094298962992 0.52804474721158 127.600 > 79 84 Te 0.83333333333333 0.12094298962992 0.52804474721158 127.600 > 79 85 Te 0.16666666666667 0.43877864877648 0.12500000000000 127.600 > 85 86 Te 0.50000000000000 0.43877864877648 0.12500000000000 127.600 > 85 87 Te 0.83333333333333 0.43877864877648 0.12500000000000 127.600 > 85 88 Te 0.16666666666667 0.43877864877648 0.62500000000000 127.600 > 85 89 Te 0.50000000000000 0.43877864877648 0.62500000000000 127.600 > 85 90 Te 0.83333333333333 0.43877864877648 0.62500000000000 127.600 > 85 91 Te 0.00000000000000 0.37905701037008 0.27804474721158 127.600 > 91 92 Te 0.33333333333333 0.37905701037008 0.27804474721158 127.600 > 91 93 Te 0.66666666666667 0.37905701037008 0.27804474721158 127.600 > 91 94 Te 0.00000000000000 0.37905701037008 0.77804474721158 127.600 > 91 95 Te 0.33333333333333 0.37905701037008 0.77804474721158 127.600 > 91 96 Te 0.66666666666667 0.37905701037008 0.77804474721158 127.600 > 91 97 Te 0.00000000000000 0.37905701037008 0.47195525278842 127.600 > 97 98 Te 0.33333333333333 0.37905701037008 0.47195525278842 127.600 > 97 99 Te 0.66666666666667 0.37905701037008 0.47195525278842 127.600 > 97 100 Te 0.00000000000000 0.37905701037008 0.97195525278842 127.600 > 97 101 Te 0.33333333333333 0.37905701037008 0.97195525278842 127.600 > 97 102 Te 0.66666666666667 0.37905701037008 0.97195525278842 127.600 > 97 103 Te 0.16666666666667 0.12094298962992 0.22195525278842 127.600 > 103 104 Te 0.50000000000000 0.12094298962992 0.22195525278842 127.600 > 103 105 Te 0.83333333333333 0.12094298962992 0.22195525278842 127.600 > 103 106 Te 0.16666666666667 0.12094298962992 0.72195525278842 127.600 > 103 107 Te 0.50000000000000 0.12094298962992 0.72195525278842 127.600 > 103 108 Te 0.83333333333333 0.12094298962992 0.72195525278842 127.600 > 103 109 Te 0.16666666666667 0.56122135122352 0.37500000000000 127.600 > 73 110 Te 0.50000000000000 0.56122135122352 0.37500000000000 127.600 > 73 111 Te 0.83333333333333 0.56122135122352 0.37500000000000 127.600 > 73 112 Te 0.16666666666667 0.56122135122352 0.87500000000000 127.600 > 73 113 Te 0.50000000000000 0.56122135122352 0.87500000000000 127.600 > 73 114 Te 0.83333333333333 0.56122135122352 0.87500000000000 127.600 > 73 115 Te 0.00000000000000 0.62094298962992 0.02804474721158 127.600 > 79 116 Te 0.33333333333333 0.62094298962992 0.02804474721158 127.600 > 79 117 Te 0.66666666666667 0.62094298962992 0.02804474721158 127.600 > 79 118 Te 0.00000000000000 0.62094298962992 0.52804474721158 127.600 > 79 119 Te 0.33333333333333 0.62094298962992 0.52804474721158 127.600 > 79 120 Te 0.66666666666667 0.62094298962992 0.52804474721158 127.600 > 79 121 Te 0.00000000000000 0.93877864877648 0.12500000000000 127.600 > 85 122 Te 0.33333333333333 0.93877864877648 0.12500000000000 127.600 > 85 123 Te 0.66666666666667 0.93877864877648 0.12500000000000 127.600 > 85 124 Te 0.00000000000000 0.93877864877648 0.62500000000000 127.600 > 85 125 Te 0.33333333333333 0.93877864877648 0.62500000000000 127.600 > 85 126 Te 0.66666666666667 0.93877864877648 0.62500000000000 127.600 > 85 127 Te 0.16666666666667 0.87905701037008 0.27804474721158 127.600 > 91 128 Te 0.50000000000000 0.87905701037008 0.27804474721158 127.600 > 91 129 Te 0.83333333333333 0.87905701037008 0.27804474721158 127.600 > 91 130 Te 0.16666666666667 0.87905701037008 0.77804474721158 127.600 > 91 131 Te 0.50000000000000 0.87905701037008 0.77804474721158 127.600 > 91 132 Te 0.83333333333333 0.87905701037008 0.77804474721158 127.600 > 91 133 Te 0.16666666666667 0.87905701037008 0.47195525278842 127.600 > 97 134 Te 0.50000000000000 0.87905701037008 0.47195525278842 127.600 > 97 135 Te 0.83333333333333 0.87905701037008 0.47195525278842 127.600 > 97 136 Te 0.16666666666667 0.87905701037008 0.97195525278842 127.600 > 97 137 Te 0.50000000000000 0.87905701037008 0.97195525278842 127.600 > 97 138 Te 0.83333333333333 0.87905701037008 0.97195525278842 127.600 > 97 139 Te 0.00000000000000 0.62094298962992 0.22195525278842 127.600 > 103 140 Te 0.33333333333333 0.62094298962992 0.22195525278842 127.600 > 103 141 Te 0.66666666666667 0.62094298962992 0.22195525278842 127.600 > 103 142 Te 0.00000000000000 0.62094298962992 0.72195525278842 127.600 > 103 143 Te 0.33333333333333 0.62094298962992 0.72195525278842 127.600 > 103 144 Te 0.66666666666667 0.62094298962992 0.72195525278842 127.600 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3610181 0.0000000 0.0000000 0.0000000 5.3222685 0.0000000 0.0000000 0.0000000 8.2475866 -------------------------- Born effective charges -------------------------- 1 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 2 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 3 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 0.3957776 0.0000000 0.4878233 4.8231472 4 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 -0.3957776 0.0000000 -0.4878233 4.8231472 5 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 6 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 7 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 8 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 9 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 10 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 11 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 12 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) 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 18:27:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:27:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.164184489999999 -8.384534105000000 0.000000000000000 b 2.164184489999999 8.384534105000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.422630289999999 Atomic positions (fractional): 1 Cs 0.25244494167165 0.74755505832835 0.75000000000000 132.905 2 Cs 0.74755505832835 0.25244494167165 0.25000000000000 132.905 3 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 5 Zn 0.53669066063758 0.46330933936242 0.75000000000000 65.380 6 Zn 0.46330933936242 0.53669066063758 0.25000000000000 65.380 7 Te 0.93877864877648 0.06122135122352 0.75000000000000 127.600 8 Te 0.37905701037008 0.62094298962992 0.05608949442316 127.600 9 Te 0.06122135122352 0.93877864877648 0.25000000000000 127.600 10 Te 0.62094298962992 0.37905701037008 0.55608949442316 127.600 11 Te 0.62094298962992 0.37905701037008 0.94391050557684 127.600 12 Te 0.37905701037008 0.62094298962992 0.44391050557684 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.985106939999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.769068210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 22.845260579999998 Atomic positions (fractional): 1 Cs 0.16666666666667 0.24755505832835 0.37500000000000 132.905 > 1 2 Cs 0.50000000000000 0.24755505832835 0.37500000000000 132.905 > 1 3 Cs 0.83333333333333 0.24755505832835 0.37500000000000 132.905 > 1 4 Cs 0.16666666666667 0.24755505832835 0.87500000000000 132.905 > 1 5 Cs 0.50000000000000 0.24755505832835 0.87500000000000 132.905 > 1 6 Cs 0.83333333333333 0.24755505832835 0.87500000000000 132.905 > 1 7 Cs 0.00000000000000 0.25244494167165 0.12500000000000 132.905 > 7 8 Cs 0.33333333333333 0.25244494167165 0.12500000000000 132.905 > 7 9 Cs 0.66666666666667 0.25244494167165 0.12500000000000 132.905 > 7 10 Cs 0.00000000000000 0.25244494167165 0.62500000000000 132.905 > 7 11 Cs 0.33333333333333 0.25244494167165 0.62500000000000 132.905 > 7 12 Cs 0.66666666666667 0.25244494167165 0.62500000000000 132.905 > 7 13 Cs 0.00000000000000 0.74755505832835 0.37500000000000 132.905 > 1 14 Cs 0.33333333333333 0.74755505832835 0.37500000000000 132.905 > 1 15 Cs 0.66666666666667 0.74755505832835 0.37500000000000 132.905 > 1 16 Cs 0.00000000000000 0.74755505832835 0.87500000000000 132.905 > 1 17 Cs 0.33333333333333 0.74755505832835 0.87500000000000 132.905 > 1 18 Cs 0.66666666666667 0.74755505832835 0.87500000000000 132.905 > 1 19 Cs 0.16666666666667 0.75244494167165 0.12500000000000 132.905 > 7 20 Cs 0.50000000000000 0.75244494167165 0.12500000000000 132.905 > 7 21 Cs 0.83333333333333 0.75244494167165 0.12500000000000 132.905 > 7 22 Cs 0.16666666666667 0.75244494167165 0.62500000000000 132.905 > 7 23 Cs 0.50000000000000 0.75244494167165 0.62500000000000 132.905 > 7 24 Cs 0.83333333333333 0.75244494167165 0.62500000000000 132.905 > 7 25 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 25 26 Er 0.33333333333333 0.00000000000000 0.00000000000000 167.259 > 25 27 Er 0.66666666666667 0.00000000000000 0.00000000000000 167.259 > 25 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 25 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 25 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 25 31 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 31 32 Er 0.33333333333333 0.00000000000000 0.25000000000000 167.259 > 31 33 Er 0.66666666666667 0.00000000000000 0.25000000000000 167.259 > 31 34 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 31 35 Er 0.33333333333333 0.00000000000000 0.75000000000000 167.259 > 31 36 Er 0.66666666666667 0.00000000000000 0.75000000000000 167.259 > 31 37 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 25 38 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 25 39 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 25 40 Er 0.16666666666667 0.50000000000000 0.50000000000000 167.259 > 25 41 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 25 42 Er 0.83333333333333 0.50000000000000 0.50000000000000 167.259 > 25 43 Er 0.16666666666667 0.50000000000000 0.25000000000000 167.259 > 31 44 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 31 45 Er 0.83333333333333 0.50000000000000 0.25000000000000 167.259 > 31 46 Er 0.16666666666667 0.50000000000000 0.75000000000000 167.259 > 31 47 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 31 48 Er 0.83333333333333 0.50000000000000 0.75000000000000 167.259 > 31 49 Zn 0.00000000000000 0.46330933936242 0.37500000000000 65.380 > 49 50 Zn 0.33333333333333 0.46330933936242 0.37500000000000 65.380 > 49 51 Zn 0.66666666666667 0.46330933936242 0.37500000000000 65.380 > 49 52 Zn 0.00000000000000 0.46330933936242 0.87500000000000 65.380 > 49 53 Zn 0.33333333333333 0.46330933936242 0.87500000000000 65.380 > 49 54 Zn 0.66666666666667 0.46330933936242 0.87500000000000 65.380 > 49 55 Zn 0.16666666666667 0.03669066063758 0.12500000000000 65.380 > 55 56 Zn 0.50000000000000 0.03669066063758 0.12500000000000 65.380 > 55 57 Zn 0.83333333333333 0.03669066063758 0.12500000000000 65.380 > 55 58 Zn 0.16666666666667 0.03669066063758 0.62500000000000 65.380 > 55 59 Zn 0.50000000000000 0.03669066063758 0.62500000000000 65.380 > 55 60 Zn 0.83333333333333 0.03669066063758 0.62500000000000 65.380 > 55 61 Zn 0.16666666666667 0.96330933936242 0.37500000000000 65.380 > 49 62 Zn 0.50000000000000 0.96330933936242 0.37500000000000 65.380 > 49 63 Zn 0.83333333333333 0.96330933936242 0.37500000000000 65.380 > 49 64 Zn 0.16666666666667 0.96330933936242 0.87500000000000 65.380 > 49 65 Zn 0.50000000000000 0.96330933936242 0.87500000000000 65.380 > 49 66 Zn 0.83333333333333 0.96330933936242 0.87500000000000 65.380 > 49 67 Zn 0.00000000000000 0.53669066063758 0.12500000000000 65.380 > 55 68 Zn 0.33333333333333 0.53669066063758 0.12500000000000 65.380 > 55 69 Zn 0.66666666666667 0.53669066063758 0.12500000000000 65.380 > 55 70 Zn 0.00000000000000 0.53669066063758 0.62500000000000 65.380 > 55 71 Zn 0.33333333333333 0.53669066063758 0.62500000000000 65.380 > 55 72 Zn 0.66666666666667 0.53669066063758 0.62500000000000 65.380 > 55 73 Te 0.00000000000000 0.06122135122352 0.37500000000000 127.600 > 73 74 Te 0.33333333333333 0.06122135122352 0.37500000000000 127.600 > 73 75 Te 0.66666666666667 0.06122135122352 0.37500000000000 127.600 > 73 76 Te 0.00000000000000 0.06122135122352 0.87500000000000 127.600 > 73 77 Te 0.33333333333333 0.06122135122352 0.87500000000000 127.600 > 73 78 Te 0.66666666666667 0.06122135122352 0.87500000000000 127.600 > 73 79 Te 0.16666666666667 0.12094298962992 0.02804474721158 127.600 > 79 80 Te 0.50000000000000 0.12094298962992 0.02804474721158 127.600 > 79 81 Te 0.83333333333333 0.12094298962992 0.02804474721158 127.600 > 79 82 Te 0.16666666666667 0.12094298962992 0.52804474721158 127.600 > 79 83 Te 0.50000000000000 0.12094298962992 0.52804474721158 127.600 > 79 84 Te 0.83333333333333 0.12094298962992 0.52804474721158 127.600 > 79 85 Te 0.16666666666667 0.43877864877648 0.12500000000000 127.600 > 85 86 Te 0.50000000000000 0.43877864877648 0.12500000000000 127.600 > 85 87 Te 0.83333333333333 0.43877864877648 0.12500000000000 127.600 > 85 88 Te 0.16666666666667 0.43877864877648 0.62500000000000 127.600 > 85 89 Te 0.50000000000000 0.43877864877648 0.62500000000000 127.600 > 85 90 Te 0.83333333333333 0.43877864877648 0.62500000000000 127.600 > 85 91 Te 0.00000000000000 0.37905701037008 0.27804474721158 127.600 > 91 92 Te 0.33333333333333 0.37905701037008 0.27804474721158 127.600 > 91 93 Te 0.66666666666667 0.37905701037008 0.27804474721158 127.600 > 91 94 Te 0.00000000000000 0.37905701037008 0.77804474721158 127.600 > 91 95 Te 0.33333333333333 0.37905701037008 0.77804474721158 127.600 > 91 96 Te 0.66666666666667 0.37905701037008 0.77804474721158 127.600 > 91 97 Te 0.00000000000000 0.37905701037008 0.47195525278842 127.600 > 97 98 Te 0.33333333333333 0.37905701037008 0.47195525278842 127.600 > 97 99 Te 0.66666666666667 0.37905701037008 0.47195525278842 127.600 > 97 100 Te 0.00000000000000 0.37905701037008 0.97195525278842 127.600 > 97 101 Te 0.33333333333333 0.37905701037008 0.97195525278842 127.600 > 97 102 Te 0.66666666666667 0.37905701037008 0.97195525278842 127.600 > 97 103 Te 0.16666666666667 0.12094298962992 0.22195525278842 127.600 > 103 104 Te 0.50000000000000 0.12094298962992 0.22195525278842 127.600 > 103 105 Te 0.83333333333333 0.12094298962992 0.22195525278842 127.600 > 103 106 Te 0.16666666666667 0.12094298962992 0.72195525278842 127.600 > 103 107 Te 0.50000000000000 0.12094298962992 0.72195525278842 127.600 > 103 108 Te 0.83333333333333 0.12094298962992 0.72195525278842 127.600 > 103 109 Te 0.16666666666667 0.56122135122352 0.37500000000000 127.600 > 73 110 Te 0.50000000000000 0.56122135122352 0.37500000000000 127.600 > 73 111 Te 0.83333333333333 0.56122135122352 0.37500000000000 127.600 > 73 112 Te 0.16666666666667 0.56122135122352 0.87500000000000 127.600 > 73 113 Te 0.50000000000000 0.56122135122352 0.87500000000000 127.600 > 73 114 Te 0.83333333333333 0.56122135122352 0.87500000000000 127.600 > 73 115 Te 0.00000000000000 0.62094298962992 0.02804474721158 127.600 > 79 116 Te 0.33333333333333 0.62094298962992 0.02804474721158 127.600 > 79 117 Te 0.66666666666667 0.62094298962992 0.02804474721158 127.600 > 79 118 Te 0.00000000000000 0.62094298962992 0.52804474721158 127.600 > 79 119 Te 0.33333333333333 0.62094298962992 0.52804474721158 127.600 > 79 120 Te 0.66666666666667 0.62094298962992 0.52804474721158 127.600 > 79 121 Te 0.00000000000000 0.93877864877648 0.12500000000000 127.600 > 85 122 Te 0.33333333333333 0.93877864877648 0.12500000000000 127.600 > 85 123 Te 0.66666666666667 0.93877864877648 0.12500000000000 127.600 > 85 124 Te 0.00000000000000 0.93877864877648 0.62500000000000 127.600 > 85 125 Te 0.33333333333333 0.93877864877648 0.62500000000000 127.600 > 85 126 Te 0.66666666666667 0.93877864877648 0.62500000000000 127.600 > 85 127 Te 0.16666666666667 0.87905701037008 0.27804474721158 127.600 > 91 128 Te 0.50000000000000 0.87905701037008 0.27804474721158 127.600 > 91 129 Te 0.83333333333333 0.87905701037008 0.27804474721158 127.600 > 91 130 Te 0.16666666666667 0.87905701037008 0.77804474721158 127.600 > 91 131 Te 0.50000000000000 0.87905701037008 0.77804474721158 127.600 > 91 132 Te 0.83333333333333 0.87905701037008 0.77804474721158 127.600 > 91 133 Te 0.16666666666667 0.87905701037008 0.47195525278842 127.600 > 97 134 Te 0.50000000000000 0.87905701037008 0.47195525278842 127.600 > 97 135 Te 0.83333333333333 0.87905701037008 0.47195525278842 127.600 > 97 136 Te 0.16666666666667 0.87905701037008 0.97195525278842 127.600 > 97 137 Te 0.50000000000000 0.87905701037008 0.97195525278842 127.600 > 97 138 Te 0.83333333333333 0.87905701037008 0.97195525278842 127.600 > 97 139 Te 0.00000000000000 0.62094298962992 0.22195525278842 127.600 > 103 140 Te 0.33333333333333 0.62094298962992 0.22195525278842 127.600 > 103 141 Te 0.66666666666667 0.62094298962992 0.22195525278842 127.600 > 103 142 Te 0.00000000000000 0.62094298962992 0.72195525278842 127.600 > 103 143 Te 0.33333333333333 0.62094298962992 0.72195525278842 127.600 > 103 144 Te 0.66666666666667 0.62094298962992 0.72195525278842 127.600 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3610181 0.0000000 0.0000000 0.0000000 5.3222685 0.0000000 0.0000000 0.0000000 8.2475866 -------------------------- Born effective charges -------------------------- 1 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 2 Cs 1.2769559 0.0000000 0.0000000 0.0000000 2.0250940 0.0000000 0.0000000 0.0000000 1.3343465 3 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 0.3957776 0.0000000 0.4878233 4.8231472 4 Er 5.3988179 0.0000000 0.0000000 0.0000000 1.5543727 -0.3957776 0.0000000 -0.4878233 4.8231472 5 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 6 Zn 2.0492461 0.0000000 0.0000000 0.0000000 0.6928258 0.0000000 0.0000000 0.0000000 1.9098405 7 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 8 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 9 Te -2.2669854 0.0000000 0.0000000 0.0000000 -1.1135156 0.0000000 0.0000000 0.0000000 -3.4727179 10 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 11 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 -0.0593948 0.0000000 -0.0689024 -2.2973082 12 Te -3.2290172 0.0000000 0.0000000 0.0000000 -1.5793885 0.0593948 0.0000000 0.0689024 -2.2973082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 4 ] 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: 0.56, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 15.379 1.009 0.000) 15.412 0.318 ( 16.039 -0.738 0.000) 16.056 0.536 ( 25.441 -5.825 0.000) 26.099 0.807 ( 5.260 -0.108 0.000) 5.261 1.070 ( -0.750 0.691 0.000) 1.020 1.227 ( 2.189 0.007 0.000) 2.189 1.324 ( 3.216 0.858 0.000) 3.329 1.438 ( 8.873 2.405 0.000) 9.193 1.519 ( 1.003 1.661 0.000) 1.940 1.645 ( -3.452 -1.546 0.000) 3.782 1.677 ( 1.739 1.338 0.000) 2.194 1.703 ( 1.219 -1.467 0.000) 1.907 1.770 ( -2.154 0.077 0.000) 2.156 1.817 ( 5.602 5.779 0.000) 8.048 1.826 ( -0.024 -0.056 0.000) 0.061 1.900 ( 5.777 -4.981 0.000) 7.628 1.942 ( -0.730 -2.414 0.000) 2.522 2.772 ( 4.150 -0.057 0.000) 4.151 2.781 ( -2.756 -0.352 0.000) 2.778 2.948 ( 4.394 -0.037 0.000) 4.394 3.038 ( -0.738 -0.036 0.000) 0.739 3.279 ( 6.775 0.026 0.000) 6.775 3.346 ( -4.082 0.084 0.000) 4.083 3.594 ( -1.519 0.216 0.000) 1.535 3.648 ( -2.185 0.117 0.000) 2.189 3.682 ( 3.175 2.390 0.000) 3.974 3.762 ( 1.814 0.234 0.000) 1.829 3.934 ( -1.022 0.244 0.000) 1.051 3.944 ( -0.617 -0.145 0.000) 0.633 3.977 ( -1.583 -0.004 0.000) 1.583 4.190 ( 0.888 0.953 0.000) 1.302 4.643 ( 0.043 11.028 0.000) 11.029 4.946 ( -0.451 0.916 0.000) 1.021 5.483 ( -6.055 -3.424 0.000) 6.956 5.582 ( 0.436 1.467 0.000) 1.530 5.621 ( -1.891 -1.370 0.000) 2.335 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 16.439 2.937 0.000) 16.699 0.619 ( 14.633 -0.777 0.000) 14.654 0.936 ( 7.506 -0.103 0.000) 7.507 1.016 ( 20.816 -5.045 0.000) 21.419 1.053 ( 0.147 1.731 0.000) 1.737 1.275 ( 2.724 -0.144 0.000) 2.728 1.421 ( 7.863 2.718 0.000) 8.319 1.502 ( -1.215 3.606 0.000) 3.806 1.555 ( -4.103 -0.377 0.000) 4.120 1.637 ( 6.434 0.630 0.000) 6.465 1.702 ( 1.558 2.298 0.000) 2.776 1.724 ( -0.602 -4.315 0.000) 4.357 1.735 ( 1.738 -0.389 0.000) 1.781 1.828 ( 0.314 0.172 0.000) 0.358 1.901 ( 2.362 1.300 0.000) 2.696 1.993 ( 7.884 -0.708 0.000) 7.916 2.093 ( 10.662 -2.679 0.000) 10.993 2.729 ( -2.334 -0.425 0.000) 2.372 2.867 ( 5.006 -0.089 0.000) 5.007 3.023 ( -0.757 -0.069 0.000) 0.760 3.057 ( 5.990 -0.456 0.000) 6.007 3.266 ( -3.621 -0.026 0.000) 3.621 3.434 ( 8.474 0.067 0.000) 8.474 3.556 ( -2.215 0.060 0.000) 2.216 3.587 ( -3.936 0.077 0.000) 3.937 3.684 ( -1.447 0.118 0.000) 1.452 3.839 ( 2.257 2.108 0.000) 3.088 3.869 ( -3.806 -0.797 0.000) 3.889 3.910 ( -1.103 0.329 0.000) 1.152 3.938 ( -2.333 0.041 0.000) 2.333 4.254 ( 5.375 0.469 0.000) 5.395 4.567 ( -3.661 4.557 0.000) 5.846 4.928 ( -0.644 1.736 0.000) 1.851 5.345 ( -9.205 -1.517 0.000) 9.329 5.562 ( -2.340 0.585 0.000) 2.412 5.604 ( 0.183 -0.469 0.000) 0.504 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 14.716 5.092 0.000) 15.572 0.877 ( 11.377 -0.522 0.000) 11.389 1.043 ( 3.146 2.192 0.000) 3.835 1.101 ( 5.429 -1.434 0.000) 5.615 1.313 ( 6.089 0.070 0.000) 6.089 1.383 ( 10.054 -3.477 0.000) 10.639 1.458 ( -1.121 2.656 0.000) 2.883 1.459 ( -4.936 -0.905 0.000) 5.018 1.536 ( 3.053 6.069 0.000) 6.793 1.614 ( -4.194 -1.596 0.000) 4.487 1.718 ( -0.410 -0.086 0.000) 0.419 1.791 ( 9.721 -5.441 0.000) 11.140 1.831 ( 0.817 0.687 0.000) 1.068 1.928 ( 0.229 -2.207 0.000) 2.219 1.930 ( 12.003 1.187 0.000) 12.061 2.179 ( 9.594 -1.126 0.000) 9.660 2.289 ( 7.514 -0.831 0.000) 7.560 2.704 ( -0.439 -0.135 0.000) 0.460 2.940 ( 1.961 0.008 0.000) 1.961 3.019 ( 0.676 -0.059 0.000) 0.678 3.144 ( 1.685 -0.318 0.000) 1.714 3.227 ( 0.053 -0.256 0.000) 0.261 3.509 ( -3.615 -0.080 0.000) 3.616 3.517 ( -1.240 0.002 0.000) 1.240 3.576 ( 5.829 0.053 0.000) 5.829 3.649 ( -1.907 0.076 0.000) 1.909 3.712 ( -6.578 0.193 0.000) 6.581 3.893 ( -1.765 0.129 0.000) 1.770 3.896 ( -0.597 0.157 0.000) 0.617 3.936 ( 3.342 1.143 0.000) 3.532 4.358 ( 5.229 0.454 0.000) 5.249 4.470 ( -4.408 1.811 0.000) 4.765 4.904 ( -0.808 2.135 0.000) 2.283 5.159 ( -10.386 -0.978 0.000) 10.432 5.508 ( -2.958 -0.578 0.000) 3.014 5.617 ( 0.948 0.622 0.000) 1.134 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 3.399 0.630 0.000) 3.457 1.067 ( 8.229 6.116 0.000) 10.253 1.114 ( 4.273 -0.264 0.000) 4.282 1.173 ( 0.939 -1.324 0.000) 1.624 1.396 ( 2.963 3.229 0.000) 4.383 1.423 ( 1.849 -0.056 0.000) 1.850 1.436 ( -1.684 -1.146 0.000) 2.037 1.492 ( 5.100 3.072 0.000) 5.954 1.544 ( -3.681 -2.411 0.000) 4.400 1.627 ( 6.498 -1.403 0.000) 6.648 1.697 ( 0.035 -1.569 0.000) 1.570 1.840 ( 0.441 0.461 0.000) 0.638 1.916 ( -3.100 -3.814 0.000) 4.914 2.072 ( 13.799 -2.401 0.000) 14.007 2.120 ( 7.698 1.214 0.000) 7.793 2.335 ( 4.124 -0.911 0.000) 4.223 2.368 ( 1.703 -0.814 0.000) 1.888 2.709 ( 0.881 0.177 0.000) 0.899 2.933 ( -2.383 0.165 0.000) 2.389 3.061 ( 3.797 0.060 0.000) 3.798 3.110 ( -4.238 -0.288 0.000) 4.248 3.281 ( 4.989 -0.349 0.000) 5.001 3.464 ( -1.026 -0.159 0.000) 1.038 3.526 ( 1.867 0.344 0.000) 1.898 3.612 ( -1.889 0.508 0.000) 1.956 3.628 ( -1.996 0.121 0.000) 1.999 3.654 ( 2.487 -0.039 0.000) 2.487 3.860 ( -1.357 0.021 0.000) 1.357 3.893 ( -0.147 0.032 0.000) 0.151 3.961 ( -0.041 0.570 0.000) 0.572 4.390 ( -3.187 0.511 0.000) 3.228 4.444 ( 3.871 0.370 0.000) 3.889 4.877 ( -1.028 1.937 0.000) 2.193 4.969 ( -9.356 -0.734 0.000) 9.385 5.460 ( -2.234 -0.725 0.000) 2.348 5.631 ( 0.822 0.675 0.000) 1.064 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -3.096 -0.642 0.000) 3.161 1.113 ( 0.021 3.772 0.000) 3.772 1.138 ( 0.702 -0.063 0.000) 0.704 1.236 ( 3.492 0.174 0.000) 3.496 1.402 ( 1.371 -0.681 0.000) 1.531 1.461 ( 3.522 4.209 0.000) 5.488 1.463 ( -0.355 -0.607 0.000) 0.703 1.531 ( 2.231 -1.534 0.000) 2.708 1.566 ( -1.349 1.578 0.000) 2.076 1.674 ( 5.033 -3.266 0.000) 6.000 1.807 ( 2.983 -0.385 0.000) 3.008 1.841 ( -0.132 0.323 0.000) 0.349 1.869 ( -0.743 -3.400 0.000) 3.481 2.212 ( 2.674 0.689 0.000) 2.761 2.236 ( -0.445 1.943 0.000) 1.993 2.348 ( 3.263 -1.175 0.000) 3.468 2.428 ( 1.474 -2.269 0.000) 2.706 2.731 ( 1.143 0.060 0.000) 1.145 2.874 ( -2.874 0.164 0.000) 2.879 3.039 ( -2.628 -0.631 0.000) 2.702 3.151 ( 4.746 0.151 0.000) 4.748 3.396 ( 6.154 0.140 0.000) 6.156 3.461 ( 0.216 -0.085 0.000) 0.233 3.550 ( 0.510 0.658 0.000) 0.832 3.568 ( -2.561 0.426 0.000) 2.596 3.628 ( 1.388 -0.141 0.000) 1.395 3.682 ( 0.594 -0.096 0.000) 0.602 3.841 ( -0.610 -0.032 0.000) 0.610 3.883 ( -0.766 -0.053 0.000) 0.768 3.947 ( -0.788 0.031 0.000) 0.789 4.339 ( -2.001 0.104 0.000) 2.004 4.508 ( 2.987 0.238 0.000) 2.997 4.806 ( -6.342 -0.298 0.000) 6.349 4.860 ( -1.029 1.002 0.000) 1.436 5.431 ( -1.142 -0.470 0.000) 1.235 5.641 ( 0.437 0.401 0.000) 0.593 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 -0.000 0.000) 0.000 1.092 ( 0.000 -0.000 0.000) 0.000 1.149 ( 0.000 -0.000 0.000) 0.000 1.270 ( 0.000 -0.000 0.000) 0.000 1.453 ( -0.000 0.000 0.000) 0.000 1.454 ( 0.000 -0.000 0.000) 0.000 1.470 ( 0.000 -0.000 0.000) 0.000 1.529 ( 0.000 -0.000 0.000) 0.000 1.569 ( 0.000 -0.000 0.000) 0.000 1.745 ( 0.000 -0.000 0.000) 0.000 1.806 ( 0.000 -0.000 0.000) 0.000 1.837 ( 0.000 -0.000 0.000) 0.000 1.911 ( 0.000 -0.000 0.000) 0.000 2.190 ( 0.000 -0.000 0.000) 0.000 2.233 ( 0.000 -0.000 0.000) 0.000 2.392 ( -0.000 -0.000 0.000) 0.000 2.451 ( 0.000 -0.000 0.000) 0.000 2.743 ( 0.000 -0.000 0.000) 0.000 2.843 ( 0.000 -0.000 0.000) 0.000 3.017 ( 0.000 -0.000 0.000) 0.000 3.204 ( 0.000 -0.000 0.000) 0.000 3.464 ( 0.000 -0.000 0.000) 0.000 3.492 ( 0.000 -0.000 0.000) 0.000 3.508 ( 0.000 -0.000 0.000) 0.000 3.551 ( 0.000 -0.000 0.000) 0.000 3.647 ( 0.000 -0.000 0.000) 0.000 3.686 ( 0.000 -0.000 0.000) 0.000 3.836 ( 0.000 -0.000 0.000) 0.000 3.874 ( 0.000 -0.000 0.000) 0.000 3.939 ( 0.000 -0.000 0.000) 0.000 4.317 ( 0.000 -0.000 0.000) 0.000 4.544 ( 0.000 -0.000 0.000) 0.000 4.735 ( 0.000 -0.000 0.000) 0.000 4.848 ( 0.000 -0.000 0.000) 0.000 5.421 ( 0.000 -0.000 0.000) 0.000 5.644 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 16.746 -0.000 0.000) 16.746 0.615 ( 14.737 -0.000 0.000) 14.737 0.936 ( 7.612 -0.000 0.000) 7.612 0.988 ( 21.668 -0.000 0.000) 21.668 1.062 ( -0.067 0.000 0.000) 0.067 1.274 ( 2.512 -0.000 0.000) 2.512 1.434 ( 8.303 -0.000 0.000) 8.303 1.524 ( -0.909 0.000 0.000) 0.909 1.553 ( -5.327 0.000 0.000) 5.327 1.640 ( 6.704 -0.000 0.000) 6.704 1.698 ( -1.625 0.000 0.000) 1.625 1.714 ( 1.720 -0.000 0.000) 1.720 1.733 ( 2.466 -0.000 0.000) 2.466 1.828 ( 0.261 -0.000 0.000) 0.261 1.907 ( 0.801 -0.000 0.000) 0.801 1.990 ( 8.020 -0.000 0.000) 8.020 2.079 ( 11.814 -0.000 0.000) 11.814 2.727 ( -2.254 0.000 0.000) 2.254 2.867 ( 5.021 -0.000 0.000) 5.021 3.022 ( -0.755 0.000 0.000) 0.755 3.055 ( 5.991 -0.000 0.000) 5.991 3.266 ( -3.669 0.000 0.000) 3.669 3.435 ( 8.474 -0.000 0.000) 8.474 3.556 ( -2.225 0.000 0.000) 2.225 3.587 ( -3.978 0.000 0.000) 3.978 3.684 ( -1.614 0.000 0.000) 1.614 3.854 ( 5.737 -0.000 0.000) 5.737 3.860 ( -7.389 0.000 0.000) 7.389 3.912 ( -1.148 0.000 0.000) 1.148 3.938 ( -2.324 0.000 0.000) 2.324 4.256 ( 5.301 -0.000 0.000) 5.301 4.590 ( -5.236 0.000 0.000) 5.236 4.938 ( -0.661 0.000 0.000) 0.661 5.337 ( -8.781 0.000 0.000) 8.781 5.565 ( -3.154 0.000 0.000) 3.154 5.602 ( 0.975 -0.000 0.000) 0.975 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 11.691 -0.166 0.000) 11.692 0.905 ( 15.145 2.286 0.000) 15.316 1.065 ( 3.152 2.088 0.000) 3.781 1.085 ( 4.569 -1.820 0.000) 4.919 1.317 ( 8.369 0.985 0.000) 8.427 1.341 ( 7.374 -3.537 0.000) 8.178 1.453 ( -4.514 -0.335 0.000) 4.526 1.485 ( -0.401 1.634 0.000) 1.682 1.603 ( -4.512 -0.565 0.000) 4.547 1.606 ( 2.282 7.617 0.000) 7.952 1.681 ( 1.431 -6.798 0.000) 6.947 1.769 ( 8.452 0.134 0.000) 8.453 1.835 ( 0.533 0.247 0.000) 0.587 1.908 ( -0.975 -1.374 0.000) 1.685 1.938 ( 12.178 0.414 0.000) 12.185 2.172 ( 9.589 -0.352 0.000) 9.596 2.283 ( 7.998 -0.336 0.000) 8.005 2.703 ( -0.264 -0.044 0.000) 0.267 2.940 ( 2.019 0.002 0.000) 2.019 3.019 ( 0.703 -0.022 0.000) 0.704 3.142 ( 1.844 -0.102 0.000) 1.847 3.225 ( -0.011 -0.094 0.000) 0.095 3.509 ( -3.663 -0.030 0.000) 3.663 3.517 ( -1.241 0.010 0.000) 1.241 3.577 ( 5.802 0.020 0.000) 5.802 3.650 ( -1.804 0.021 0.000) 1.804 3.713 ( -6.592 0.074 0.000) 6.593 3.894 ( -2.068 0.044 0.000) 2.068 3.897 ( -0.390 0.061 0.000) 0.395 3.943 ( 3.141 0.388 0.000) 3.165 4.361 ( 5.180 0.166 0.000) 5.183 4.482 ( -5.287 0.640 0.000) 5.326 4.920 ( -0.948 0.881 0.000) 1.294 5.151 ( -10.210 -0.417 0.000) 10.218 5.504 ( -3.052 -0.198 0.000) 3.058 5.621 ( 1.002 0.214 0.000) 1.025 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 3.400 0.517 0.000) 3.439 1.109 ( 2.437 -0.592 0.000) 2.508 1.120 ( 7.637 4.227 0.000) 8.729 1.165 ( 2.818 -0.399 0.000) 2.846 1.407 ( 1.373 -0.650 0.000) 1.519 1.421 ( 2.349 -1.096 0.000) 2.593 1.422 ( 1.951 -0.034 0.000) 1.951 1.524 ( -3.743 -1.431 0.000) 4.007 1.542 ( 2.907 5.921 0.000) 6.597 1.620 ( 7.205 -0.448 0.000) 7.218 1.679 ( -1.362 -1.887 0.000) 2.327 1.844 ( 0.356 0.251 0.000) 0.435 1.876 ( -3.731 -3.789 0.000) 5.317 2.053 ( 15.355 -1.272 0.000) 15.408 2.130 ( 7.470 0.678 0.000) 7.500 2.329 ( 5.365 -0.393 0.000) 5.380 2.362 ( 0.487 -0.426 0.000) 0.647 2.711 ( 0.882 0.109 0.000) 0.889 2.934 ( -2.352 0.093 0.000) 2.354 3.062 ( 3.857 0.035 0.000) 3.857 3.107 ( -4.433 -0.184 0.000) 4.437 3.278 ( 5.119 -0.215 0.000) 5.124 3.463 ( -1.010 -0.092 0.000) 1.014 3.529 ( 2.154 0.250 0.000) 2.168 3.616 ( -1.775 0.250 0.000) 1.792 3.629 ( -2.152 0.069 0.000) 2.153 3.654 ( 2.446 -0.022 0.000) 2.447 3.860 ( -1.391 0.012 0.000) 1.391 3.893 ( -0.212 0.018 0.000) 0.213 3.966 ( -0.380 0.317 0.000) 0.495 4.394 ( -3.540 0.284 0.000) 3.551 4.447 ( 3.812 0.209 0.000) 3.818 4.893 ( -1.282 1.317 0.000) 1.838 4.962 ( -9.295 -0.605 0.000) 9.315 5.455 ( -2.149 -0.396 0.000) 2.185 5.636 ( 0.711 0.367 0.000) 0.800 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -2.894 -0.108 0.000) 2.896 1.134 ( 0.646 -0.653 0.000) 0.919 1.149 ( -1.453 3.170 0.000) 3.487 1.238 ( 3.455 0.254 0.000) 3.464 1.394 ( 0.174 -0.780 0.000) 0.799 1.462 ( -0.363 0.352 0.000) 0.506 1.498 ( 3.882 3.141 0.000) 4.994 1.514 ( 3.061 -1.782 0.000) 3.542 1.588 ( -2.628 2.329 0.000) 3.511 1.649 ( 5.749 -1.619 0.000) 5.972 1.796 ( 1.354 -1.610 0.000) 2.104 1.831 ( 2.491 -3.711 0.000) 4.470 1.844 ( -0.219 0.236 0.000) 0.322 2.218 ( 2.360 0.492 0.000) 2.411 2.261 ( 0.536 2.740 0.000) 2.792 2.337 ( 4.140 -0.951 0.000) 4.248 2.404 ( 0.861 -2.407 0.000) 2.557 2.731 ( 1.057 0.000 0.000) 1.057 2.875 ( -2.924 0.120 0.000) 2.927 3.033 ( -2.521 -0.448 0.000) 2.561 3.152 ( 4.730 0.109 0.000) 4.731 3.397 ( 6.379 0.099 0.000) 6.379 3.460 ( 0.266 -0.060 0.000) 0.273 3.556 ( 0.243 0.437 0.000) 0.500 3.572 ( -2.820 0.301 0.000) 2.836 3.627 ( 1.469 -0.063 0.000) 1.470 3.681 ( 0.605 -0.069 0.000) 0.609 3.841 ( -0.615 -0.025 0.000) 0.616 3.883 ( -0.769 -0.039 0.000) 0.770 3.947 ( -0.895 0.022 0.000) 0.895 4.340 ( -2.086 0.072 0.000) 2.087 4.510 ( 2.902 0.168 0.000) 2.907 4.804 ( -6.451 -0.189 0.000) 6.453 4.868 ( -1.250 0.714 0.000) 1.440 5.427 ( -0.950 -0.334 0.000) 1.007 5.644 ( 0.261 0.283 0.000) 0.386 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.857 1.041 0.000) 1.348 1.098 ( -1.606 1.023 0.000) 1.904 1.140 ( -0.710 -1.703 0.000) 1.846 1.271 ( -0.039 0.175 0.000) 0.180 1.424 ( 0.737 -3.436 0.000) 3.514 1.461 ( 1.020 1.340 0.000) 1.684 1.494 ( -3.971 2.579 0.000) 4.735 1.534 ( 0.125 0.957 0.000) 0.965 1.564 ( 0.408 -0.865 0.000) 0.957 1.737 ( 2.631 -1.697 0.000) 3.131 1.806 ( 0.520 0.469 0.000) 0.700 1.837 ( -0.186 0.053 0.000) 0.193 1.907 ( 0.464 -0.866 0.000) 0.982 2.203 ( -0.500 2.461 0.000) 2.511 2.233 ( -0.352 -0.003 0.000) 0.352 2.385 ( -0.714 -1.390 0.000) 1.563 2.451 ( 2.122 0.006 0.000) 2.122 2.743 ( -0.027 -0.063 0.000) 0.068 2.843 ( -0.098 0.001 0.000) 0.098 3.018 ( 0.478 0.087 0.000) 0.486 3.204 ( -0.116 -0.008 0.000) 0.117 3.464 ( 0.039 0.008 0.000) 0.040 3.492 ( -1.311 -0.066 0.000) 1.312 3.509 ( 0.944 0.161 0.000) 0.957 3.550 ( -0.428 -0.167 0.000) 0.459 3.647 ( 0.085 0.067 0.000) 0.109 3.686 ( 0.074 0.004 0.000) 0.074 3.836 ( 0.026 -0.006 0.000) 0.026 3.874 ( 0.042 -0.001 0.000) 0.042 3.939 ( 0.029 0.000 0.000) 0.029 4.317 ( -0.036 -0.002 0.000) 0.036 4.544 ( -0.165 -0.019 0.000) 0.166 4.735 ( 0.264 0.028 0.000) 0.266 4.848 ( -0.588 -0.006 0.000) 0.588 5.421 ( 0.251 0.000 0.000) 0.251 5.644 ( -0.207 0.000 0.000) 0.207 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 2.694 1.297 0.000) 2.990 1.078 ( -1.983 -3.089 0.000) 3.671 1.134 ( 0.165 -0.946 0.000) 0.961 1.235 ( -3.513 0.010 0.000) 3.513 1.396 ( -4.928 -3.066 0.000) 5.804 1.428 ( -0.995 -1.053 0.000) 1.449 1.474 ( -0.251 1.448 0.000) 1.469 1.543 ( -0.962 0.887 0.000) 1.308 1.559 ( 1.010 0.108 0.000) 1.016 1.711 ( -3.988 4.265 0.000) 5.840 1.804 ( -2.938 -0.855 0.000) 3.060 1.838 ( -0.004 -0.317 0.000) 0.317 1.891 ( 1.535 0.838 0.000) 1.749 2.205 ( -3.051 -0.709 0.000) 3.133 2.226 ( 0.543 -0.043 0.000) 0.545 2.359 ( -1.790 0.902 0.000) 2.004 2.448 ( -1.654 1.783 0.000) 2.432 2.730 ( -1.225 -0.128 0.000) 1.231 2.872 ( 2.814 -0.165 0.000) 2.819 3.045 ( 2.684 0.652 0.000) 2.762 3.149 ( -4.761 -0.154 0.000) 4.763 3.394 ( -5.925 -0.145 0.000) 5.926 3.462 ( -0.163 0.088 0.000) 0.185 3.543 ( -0.668 -0.723 0.000) 0.984 3.564 ( 2.186 -0.436 0.000) 2.229 3.629 ( -1.354 0.189 0.000) 1.367 3.683 ( -0.584 0.098 0.000) 0.592 3.841 ( 0.606 0.029 0.000) 0.606 3.884 ( 0.764 0.052 0.000) 0.766 3.947 ( 0.664 -0.033 0.000) 0.665 4.338 ( 1.898 -0.112 0.000) 1.901 4.506 ( -3.082 -0.248 0.000) 3.092 4.810 ( 6.181 0.385 0.000) 6.193 4.849 ( 0.809 -1.073 0.000) 1.344 5.435 ( 1.382 0.489 0.000) 1.466 5.636 ( -0.657 -0.419 0.000) 0.779 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -8.692 -6.226 0.000) 10.692 1.020 ( -3.246 -0.495 0.000) 3.284 1.114 ( -5.872 -0.246 0.000) 5.877 1.190 ( 0.505 2.046 0.000) 2.107 1.347 ( -2.667 -5.841 0.000) 6.421 1.423 ( -1.697 0.061 0.000) 1.698 1.438 ( 0.916 -0.472 0.000) 1.030 1.484 ( -5.664 0.704 0.000) 5.708 1.570 ( 3.691 2.711 0.000) 4.580 1.651 ( -6.775 3.104 0.000) 7.452 1.709 ( 0.254 1.126 0.000) 1.154 1.835 ( -0.563 -0.581 0.000) 0.809 1.944 ( 2.080 1.482 0.000) 2.553 2.100 ( -11.289 3.196 0.000) 11.733 2.107 ( -8.040 -1.472 0.000) 8.174 2.347 ( -2.782 1.399 0.000) 3.114 2.378 ( -3.241 1.056 0.000) 3.408 2.707 ( -0.841 -0.183 0.000) 0.860 2.931 ( 2.424 -0.195 0.000) 2.432 3.060 ( -3.716 -0.068 0.000) 3.717 3.113 ( 3.988 0.279 0.000) 3.998 3.285 ( -4.808 0.363 0.000) 4.822 3.466 ( 1.048 0.183 0.000) 1.064 3.523 ( -1.445 -0.236 0.000) 1.464 3.606 ( 2.020 -0.723 0.000) 2.145 3.626 ( 1.799 -0.138 0.000) 1.804 3.655 ( -2.541 0.046 0.000) 2.541 3.860 ( 1.311 -0.024 0.000) 1.311 3.893 ( 0.059 -0.036 0.000) 0.069 3.955 ( -0.464 -0.693 0.000) 0.834 4.384 ( 2.694 -0.621 0.000) 2.764 4.440 ( -3.963 -0.440 0.000) 3.987 4.857 ( 0.609 -1.974 0.000) 2.066 4.976 ( 9.552 0.637 0.000) 9.573 5.469 ( 2.383 0.917 0.000) 2.553 5.623 ( -1.006 -0.859 0.000) 1.322 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -13.606 -5.202 0.000) 14.566 0.884 ( -10.918 0.901 0.000) 10.956 1.022 ( -3.240 -2.114 0.000) 3.869 1.113 ( -6.640 0.984 0.000) 6.712 1.307 ( -5.072 -2.023 0.000) 5.460 1.367 ( -5.849 -4.485 0.000) 7.370 1.470 ( 5.490 1.235 0.000) 5.628 1.477 ( -7.092 1.740 0.000) 7.302 1.489 ( 0.147 -0.295 0.000) 0.329 1.633 ( 3.777 2.312 0.000) 4.428 1.710 ( -2.367 -0.824 0.000) 2.507 1.822 ( -1.305 -0.945 0.000) 1.611 1.852 ( -7.451 5.781 0.000) 9.431 1.915 ( -11.749 -1.803 0.000) 11.887 1.947 ( -1.952 1.607 0.000) 2.529 2.194 ( -9.606 1.775 0.000) 9.768 2.298 ( -6.762 0.950 0.000) 6.828 2.706 ( 0.729 0.218 0.000) 0.761 2.940 ( -1.859 -0.017 0.000) 1.859 3.020 ( -0.628 0.080 0.000) 0.633 3.148 ( -1.306 0.546 0.000) 1.415 3.230 ( -0.181 0.345 0.000) 0.390 3.510 ( 3.529 0.108 0.000) 3.531 3.518 ( 1.198 0.058 0.000) 1.199 3.576 ( -5.874 -0.070 0.000) 5.874 3.648 ( 2.116 -0.145 0.000) 2.121 3.709 ( 6.572 -0.237 0.000) 6.577 3.892 ( 1.061 -0.206 0.000) 1.081 3.894 ( 1.133 -0.188 0.000) 1.148 3.921 ( -3.790 -1.790 0.000) 4.192 4.353 ( -5.310 -0.617 0.000) 5.346 4.448 ( 2.834 -2.595 0.000) 3.843 4.881 ( 0.760 -2.421 0.000) 2.537 5.169 ( 10.637 1.080 0.000) 10.691 5.515 ( 2.788 0.910 0.000) 2.933 5.609 ( -0.846 -0.968 0.000) 1.286 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -14.648 -1.849 0.000) 14.765 0.629 ( -14.406 1.282 0.000) 14.463 0.938 ( -7.201 0.180 0.000) 7.204 1.030 ( -0.779 -2.834 0.000) 2.939 1.073 ( -18.687 5.419 0.000) 19.457 1.273 ( -3.184 -0.654 0.000) 3.251 1.385 ( -6.079 -4.024 0.000) 7.290 1.469 ( -0.039 -2.517 0.000) 2.517 1.560 ( 0.688 0.483 0.000) 0.841 1.628 ( -5.365 -1.023 0.000) 5.461 1.674 ( -1.431 -3.038 0.000) 3.358 1.741 ( -0.036 0.705 0.000) 0.706 1.768 ( -1.478 3.986 0.000) 4.251 1.825 ( -0.381 -0.363 0.000) 0.526 1.885 ( -4.682 -1.581 0.000) 4.942 2.004 ( -7.653 1.436 0.000) 7.786 2.126 ( -8.713 3.589 0.000) 9.423 2.735 ( 2.526 0.704 0.000) 2.622 2.868 ( -4.964 0.151 0.000) 4.966 3.024 ( 0.762 0.120 0.000) 0.771 3.064 ( -5.981 1.001 0.000) 6.065 3.266 ( 3.478 -0.011 0.000) 3.478 3.434 ( -8.475 -0.112 0.000) 8.475 3.555 ( 2.187 -0.105 0.000) 2.189 3.586 ( 3.818 -0.142 0.000) 3.821 3.681 ( 0.707 -0.473 0.000) 0.851 3.815 ( -3.335 -2.535 0.000) 4.189 3.874 ( 4.828 0.209 0.000) 4.833 3.906 ( 0.985 -0.552 0.000) 1.129 3.937 ( 2.354 -0.093 0.000) 2.356 4.247 ( -5.554 -0.780 0.000) 5.608 4.505 ( -0.118 -7.604 0.000) 7.605 4.909 ( 1.075 -1.806 0.000) 2.101 5.363 ( 9.954 1.928 0.000) 10.139 5.555 ( 0.900 -0.847 0.000) 1.236 5.610 ( 1.198 0.651 0.000) 1.363 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( -11.545 4.001 0.000) 12.219 0.331 ( -15.492 1.784 0.000) 15.594 0.625 ( -22.099 10.853 0.000) 24.620 0.808 ( -5.256 0.239 0.000) 5.262 1.056 ( 1.429 -1.996 0.000) 2.455 1.227 ( -2.087 -0.189 0.000) 2.095 1.309 ( -2.931 -1.943 0.000) 3.516 1.400 ( -9.694 -4.653 0.000) 10.753 1.491 ( -0.215 -3.814 0.000) 3.820 1.655 ( -1.887 -3.066 0.000) 3.600 1.665 ( 3.339 1.853 0.000) 3.819 1.717 ( -2.566 -0.188 0.000) 2.572 1.763 ( -7.285 -3.326 0.000) 8.009 1.771 ( 1.698 0.527 0.000) 1.778 1.827 ( 0.324 0.053 0.000) 0.328 1.943 ( -0.270 3.504 0.000) 3.515 1.987 ( -0.382 5.809 0.000) 5.822 2.773 ( -4.154 0.154 0.000) 4.157 2.788 ( 2.826 0.864 0.000) 2.955 2.949 ( -4.715 0.162 0.000) 4.718 3.039 ( 0.742 0.101 0.000) 0.748 3.278 ( -6.764 -0.070 0.000) 6.764 3.344 ( 3.919 -0.305 0.000) 3.931 3.587 ( -1.131 -1.834 0.000) 2.155 3.636 ( -6.872 -6.238 0.000) 9.281 3.646 ( 2.122 -0.329 0.000) 2.148 3.762 ( -0.476 0.272 0.000) 0.548 3.930 ( 0.972 -0.647 0.000) 1.168 3.947 ( 0.515 0.316 0.000) 0.605 3.977 ( 1.603 -0.011 0.000) 1.603 4.172 ( -3.254 -2.550 0.000) 4.134 4.482 ( -10.507 -17.553 0.000) 20.458 4.938 ( 1.229 -0.406 0.000) 1.295 5.526 ( 8.722 4.187 0.000) 9.675 5.563 ( -0.368 -2.154 0.000) 2.185 5.638 ( 1.797 1.893 0.000) 2.610 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.065 ( -0.000 6.228 0.000) 6.228 0.148 ( -0.000 14.638 0.000) 14.638 0.205 ( -0.000 20.400 0.000) 20.400 0.754 ( -0.000 0.210 0.000) 0.210 1.078 ( 0.000 -0.105 0.000) 0.105 1.203 ( -0.000 0.098 0.000) 0.098 1.292 ( 0.000 -0.979 0.000) 0.979 1.325 ( 0.000 -5.407 0.000) 5.407 1.494 ( 0.000 -1.873 0.000) 1.873 1.640 ( 0.000 -0.993 0.000) 0.993 1.689 ( -0.000 1.125 0.000) 1.125 1.690 ( -0.000 2.139 0.000) 2.139 1.715 ( 0.000 -9.458 0.000) 9.458 1.788 ( 0.000 -0.609 0.000) 0.609 1.830 ( -0.000 0.558 0.000) 0.558 1.897 ( -0.000 8.151 0.000) 8.151 2.264 ( 0.000 -2.621 0.000) 2.621 2.729 ( -0.000 0.101 0.000) 0.101 2.810 ( -0.000 0.109 0.000) 0.109 2.905 ( 0.000 -0.260 0.000) 0.260 3.039 ( -0.000 0.146 0.000) 0.146 3.047 ( -0.000 0.080 0.000) 0.080 3.208 ( 0.000 -0.041 0.000) 0.041 3.394 ( 0.000 -0.111 0.000) 0.111 3.626 ( 0.000 -0.310 0.000) 0.310 3.668 ( 0.000 -0.294 0.000) 0.294 3.760 ( -0.000 0.782 0.000) 0.782 3.933 ( -0.000 0.042 0.000) 0.042 3.943 ( 0.000 -0.515 0.000) 0.515 3.978 ( -0.000 0.037 0.000) 0.037 3.993 ( -0.000 0.023 0.000) 0.023 4.303 ( 0.000 -1.388 0.000) 1.388 4.954 ( -0.000 0.212 0.000) 0.212 5.569 ( 0.000 -1.961 0.000) 1.961 5.648 ( -0.000 1.747 0.000) 1.747 5.670 ( -0.000 0.039 0.000) 0.039 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 3.374 -0.000 0.000) 3.374 1.105 ( 1.752 -0.000 0.000) 1.752 1.142 ( 7.337 -0.000 0.000) 7.337 1.163 ( 3.556 -0.000 0.000) 3.556 1.400 ( -0.853 0.000 0.000) 0.853 1.417 ( 5.590 -0.000 0.000) 5.590 1.422 ( 1.986 -0.000 0.000) 1.986 1.517 ( -3.784 0.000 0.000) 3.784 1.587 ( -0.301 0.000 0.000) 0.301 1.608 ( 10.199 -0.000 0.000) 10.199 1.668 ( -2.172 0.000 0.000) 2.172 1.845 ( 0.326 -0.000 0.000) 0.326 1.854 ( -3.977 0.000 0.000) 3.977 2.047 ( 15.851 -0.000 0.000) 15.851 2.133 ( 7.390 -0.000 0.000) 7.390 2.327 ( 5.881 -0.000 0.000) 5.881 2.360 ( 0.013 -0.000 0.000) 0.013 2.711 ( 0.876 -0.000 0.000) 0.876 2.935 ( -2.340 0.000 0.000) 2.340 3.062 ( 3.879 -0.000 0.000) 3.879 3.107 ( -4.506 0.000 0.000) 4.506 3.277 ( 5.167 -0.000 0.000) 5.167 3.463 ( -1.004 0.000 0.000) 1.004 3.530 ( 2.254 -0.000 0.000) 2.254 3.617 ( -1.728 0.000 0.000) 1.728 3.629 ( -2.213 0.000 0.000) 2.213 3.654 ( 2.432 -0.000 0.000) 2.432 3.860 ( -1.403 0.000 0.000) 1.403 3.893 ( -0.236 0.000 0.000) 0.236 3.967 ( -0.498 0.000 0.000) 0.498 4.395 ( -3.667 0.000 0.000) 3.667 4.448 ( 3.793 -0.000 0.000) 3.793 4.900 ( -1.294 0.000 0.000) 1.294 4.959 ( -9.360 0.000 0.000) 9.360 5.453 ( -2.121 0.000 0.000) 2.121 5.638 ( 0.675 -0.000 0.000) 0.675 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -2.541 0.047 0.000) 2.541 1.128 ( 0.268 -0.373 0.000) 0.460 1.171 ( -2.271 1.244 0.000) 2.590 1.240 ( 3.415 0.115 0.000) 3.417 1.388 ( -0.084 -0.326 0.000) 0.337 1.468 ( -0.569 0.656 0.000) 0.869 1.498 ( 3.862 -1.149 0.000) 4.030 1.522 ( 4.528 1.426 0.000) 4.748 1.602 ( -3.724 0.506 0.000) 3.759 1.642 ( 4.064 0.063 0.000) 4.064 1.782 ( -0.919 -0.842 0.000) 1.246 1.803 ( 7.248 -1.793 0.000) 7.466 1.845 ( -0.257 0.086 0.000) 0.271 2.221 ( 2.185 0.178 0.000) 2.192 2.284 ( 2.238 1.532 0.000) 2.712 2.330 ( 4.046 -0.340 0.000) 4.060 2.384 ( -0.022 -1.349 0.000) 1.350 2.731 ( 0.999 -0.009 0.000) 0.999 2.876 ( -2.953 0.044 0.000) 2.953 3.030 ( -2.436 -0.161 0.000) 2.442 3.153 ( 4.719 0.039 0.000) 4.719 3.397 ( 6.517 0.036 0.000) 6.517 3.460 ( 0.297 -0.022 0.000) 0.297 3.559 ( 0.041 0.150 0.000) 0.156 3.574 ( -2.950 0.107 0.000) 2.952 3.626 ( 1.540 -0.013 0.000) 1.540 3.681 ( 0.611 -0.025 0.000) 0.611 3.841 ( -0.619 -0.010 0.000) 0.619 3.883 ( -0.770 -0.014 0.000) 0.770 3.947 ( -0.955 0.008 0.000) 0.955 4.340 ( -2.132 0.025 0.000) 2.132 4.511 ( 2.852 0.060 0.000) 2.852 4.802 ( -6.499 -0.065 0.000) 6.499 4.873 ( -1.392 0.259 0.000) 1.416 5.424 ( -0.844 -0.120 0.000) 0.852 5.646 ( 0.166 0.102 0.000) 0.195 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.751 1.330 0.000) 2.198 1.110 ( -2.699 1.109 0.000) 2.918 1.120 ( -1.421 -1.917 0.000) 2.387 1.273 ( -0.093 0.133 0.000) 0.163 1.394 ( -0.721 -2.313 0.000) 2.423 1.477 ( 1.850 1.637 0.000) 2.470 1.514 ( -4.846 1.384 0.000) 5.039 1.545 ( -0.216 1.194 0.000) 1.214 1.553 ( 0.568 -1.194 0.000) 1.322 1.714 ( 4.558 -2.323 0.000) 5.116 1.817 ( 1.624 1.552 0.000) 2.246 1.838 ( -0.316 0.052 0.000) 0.320 1.894 ( 0.224 -1.503 0.000) 1.519 2.232 ( -0.675 2.953 0.000) 3.029 2.233 ( -0.610 -0.003 0.000) 0.610 2.367 ( -0.983 -1.978 0.000) 2.209 2.452 ( 3.409 0.028 0.000) 3.409 2.742 ( -0.044 -0.061 0.000) 0.076 2.843 ( -0.169 0.001 0.000) 0.169 3.019 ( 0.828 0.086 0.000) 0.833 3.203 ( -0.201 -0.008 0.000) 0.201 3.464 ( 0.068 0.008 0.000) 0.068 3.491 ( -2.025 -0.056 0.000) 2.026 3.511 ( 1.405 0.161 0.000) 1.414 3.548 ( -0.750 -0.175 0.000) 0.770 3.648 ( 0.142 0.065 0.000) 0.156 3.686 ( 0.129 0.004 0.000) 0.129 3.836 ( 0.045 -0.006 0.000) 0.045 3.874 ( 0.073 -0.001 0.000) 0.073 3.939 ( 0.050 0.000 0.000) 0.050 4.317 ( -0.062 -0.002 0.000) 0.062 4.543 ( -0.285 -0.019 0.000) 0.285 4.735 ( 0.458 0.028 0.000) 0.459 4.848 ( -1.020 -0.006 0.000) 1.020 5.421 ( 0.435 0.000 0.000) 0.435 5.644 ( -0.358 0.000 0.000) 0.358 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 1.322 1.740 0.000) 2.185 1.054 ( -4.033 -1.774 0.000) 4.406 1.120 ( 2.132 -1.643 0.000) 2.692 1.236 ( -3.506 0.077 0.000) 3.507 1.356 ( -4.784 -3.889 0.000) 6.165 1.430 ( -1.673 0.602 0.000) 1.778 1.490 ( -1.714 1.688 0.000) 2.406 1.548 ( 0.891 0.123 0.000) 0.899 1.565 ( 0.960 0.839 0.000) 1.275 1.757 ( -3.263 4.680 0.000) 5.705 1.793 ( -2.229 -1.277 0.000) 2.568 1.835 ( -0.160 -0.224 0.000) 0.275 1.885 ( 1.535 -2.037 0.000) 2.551 2.198 ( -3.394 -0.533 0.000) 3.435 2.234 ( -0.174 1.295 0.000) 1.307 2.365 ( -0.026 0.344 0.000) 0.345 2.463 ( -1.576 1.146 0.000) 1.949 2.728 ( -1.283 -0.137 0.000) 1.290 2.870 ( 2.761 -0.121 0.000) 2.764 3.051 ( 2.675 0.490 0.000) 2.719 3.148 ( -4.770 -0.114 0.000) 4.771 3.393 ( -5.758 -0.109 0.000) 5.759 3.462 ( -0.119 0.066 0.000) 0.137 3.537 ( -0.671 -0.567 0.000) 0.878 3.560 ( 1.790 -0.322 0.000) 1.819 3.631 ( -1.364 0.161 0.000) 1.374 3.684 ( -0.576 0.073 0.000) 0.581 3.842 ( 0.605 0.019 0.000) 0.605 3.884 ( 0.763 0.038 0.000) 0.764 3.946 ( 0.554 -0.025 0.000) 0.555 4.337 ( 1.803 -0.087 0.000) 1.806 4.503 ( -3.160 -0.187 0.000) 3.165 4.814 ( 6.117 0.441 0.000) 6.133 4.839 ( 0.544 -0.934 0.000) 1.081 5.440 ( 1.609 0.371 0.000) 1.651 5.633 ( -0.866 -0.320 0.000) 0.923 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -8.931 -5.056 0.000) 10.263 1.016 ( -2.951 -0.302 0.000) 2.966 1.110 ( -6.751 -0.364 0.000) 6.760 1.211 ( 1.034 1.954 0.000) 2.211 1.292 ( -3.503 -4.920 0.000) 6.039 1.424 ( -1.520 0.050 0.000) 1.521 1.432 ( 0.296 -0.677 0.000) 0.739 1.495 ( -6.089 1.263 0.000) 6.219 1.596 ( 3.797 2.312 0.000) 4.445 1.676 ( -7.542 1.339 0.000) 7.659 1.728 ( 1.618 3.010 0.000) 3.417 1.829 ( -0.690 -0.550 0.000) 0.882 1.946 ( 1.391 -0.924 0.000) 1.670 2.092 ( -8.429 -1.348 0.000) 8.536 2.132 ( -8.899 3.023 0.000) 9.398 2.361 ( -1.801 1.450 0.000) 2.312 2.388 ( -4.705 1.019 0.000) 4.814 2.706 ( -0.748 -0.138 0.000) 0.760 2.929 ( 2.463 -0.173 0.000) 2.469 3.060 ( -3.635 -0.058 0.000) 3.635 3.115 ( 3.761 0.191 0.000) 3.766 3.288 ( -4.616 0.277 0.000) 4.625 3.468 ( 1.071 0.157 0.000) 1.082 3.522 ( -0.988 -0.028 0.000) 0.988 3.598 ( 2.123 -0.780 0.000) 2.261 3.625 ( 1.614 -0.117 0.000) 1.618 3.655 ( -2.595 0.041 0.000) 2.595 3.859 ( 1.264 -0.021 0.000) 1.264 3.892 ( -0.029 -0.031 0.000) 0.042 3.948 ( -1.021 -0.633 0.000) 1.201 4.378 ( 2.186 -0.565 0.000) 2.257 4.436 ( -4.065 -0.392 0.000) 4.084 4.839 ( 0.239 -1.570 0.000) 1.588 4.981 ( 9.744 0.460 0.000) 9.755 5.478 ( 2.594 0.889 0.000) 2.742 5.615 ( -1.251 -0.839 0.000) 1.506 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -11.621 -3.692 0.000) 12.193 0.895 ( -10.587 1.212 0.000) 10.656 1.002 ( -3.267 -1.912 0.000) 3.785 1.121 ( -7.806 0.572 0.000) 7.827 1.258 ( -4.228 -6.857 0.000) 8.056 1.345 ( -6.039 -0.394 0.000) 6.052 1.443 ( -4.571 -3.642 0.000) 5.845 1.483 ( 5.908 1.267 0.000) 6.043 1.544 ( -3.059 5.740 0.000) 6.505 1.658 ( 3.524 2.491 0.000) 4.315 1.708 ( -3.936 0.681 0.000) 3.995 1.813 ( -1.799 -0.862 0.000) 1.995 1.894 ( -6.131 2.113 0.000) 6.485 1.895 ( -11.642 -2.159 0.000) 11.840 1.965 ( -4.245 2.513 0.000) 4.934 2.213 ( -9.734 1.875 0.000) 9.913 2.307 ( -5.967 0.738 0.000) 6.013 2.708 ( 1.032 0.251 0.000) 1.062 2.940 ( -1.743 -0.024 0.000) 1.743 3.021 ( -0.572 0.078 0.000) 0.578 3.155 ( -0.682 0.708 0.000) 0.983 3.234 ( -0.369 0.335 0.000) 0.498 3.511 ( 3.429 0.107 0.000) 3.431 3.519 ( 1.079 0.135 0.000) 1.087 3.575 ( -5.925 -0.066 0.000) 5.925 3.646 ( 2.418 -0.198 0.000) 2.426 3.707 ( 6.616 -0.189 0.000) 6.618 3.889 ( 0.324 -0.234 0.000) 0.400 3.892 ( 1.673 -0.163 0.000) 1.681 3.901 ( -4.526 -2.120 0.000) 4.998 4.346 ( -5.397 -0.607 0.000) 5.431 4.421 ( 1.002 -2.695 0.000) 2.875 4.859 ( 0.930 -1.986 0.000) 2.193 5.179 ( 10.863 0.893 0.000) 10.899 5.526 ( 2.591 1.167 0.000) 2.841 5.598 ( -0.727 -1.222 0.000) 1.422 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -10.761 1.793 0.000) 10.909 0.643 ( -14.226 1.376 0.000) 14.292 0.940 ( -6.817 0.178 0.000) 6.819 1.000 ( -1.658 -3.017 0.000) 3.443 1.106 ( -15.098 0.412 0.000) 15.104 1.261 ( -3.174 -1.425 0.000) 3.479 1.349 ( -5.136 -3.189 0.000) 6.045 1.461 ( -2.801 1.255 0.000) 3.070 1.564 ( -4.264 0.327 0.000) 4.276 1.617 ( -3.129 -1.050 0.000) 3.301 1.646 ( -1.745 -2.361 0.000) 2.936 1.749 ( 1.688 0.852 0.000) 1.891 1.789 ( -5.307 -0.306 0.000) 5.316 1.820 ( -0.280 -0.527 0.000) 0.597 1.880 ( -4.400 1.058 0.000) 4.525 2.019 ( -7.862 1.407 0.000) 7.987 2.161 ( -7.039 3.371 0.000) 7.804 2.742 ( 2.740 0.761 0.000) 2.844 2.870 ( -4.905 0.168 0.000) 4.908 3.025 ( 0.770 0.141 0.000) 0.783 3.077 ( -5.957 1.563 0.000) 6.158 3.266 ( 3.252 -0.124 0.000) 3.254 3.432 ( -8.475 -0.124 0.000) 8.476 3.554 ( 2.142 -0.123 0.000) 2.146 3.584 ( 3.651 -0.176 0.000) 3.655 3.673 ( -1.361 -1.276 0.000) 1.866 3.790 ( -3.776 -2.313 0.000) 4.428 3.873 ( 6.119 -0.252 0.000) 6.124 3.900 ( 0.828 -0.621 0.000) 1.035 3.936 ( 2.377 -0.130 0.000) 2.381 4.239 ( -5.735 -0.826 0.000) 5.795 4.425 ( -3.888 -7.969 0.000) 8.867 4.894 ( 1.910 -1.167 0.000) 2.238 5.381 ( 10.472 1.607 0.000) 10.594 5.546 ( -0.327 -0.853 0.000) 0.913 5.617 ( 2.345 0.633 0.000) 2.429 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -14.844 1.956 0.000) 14.972 0.363 ( -4.889 10.262 0.000) 11.367 0.733 ( -18.480 10.185 0.000) 21.101 0.810 ( -5.310 0.011 0.000) 5.310 1.032 ( 2.353 -2.791 0.000) 3.651 1.223 ( -1.602 -0.555 0.000) 1.695 1.287 ( -2.553 -2.315 0.000) 3.446 1.354 ( -11.097 -4.153 0.000) 11.849 1.450 ( 0.056 -4.046 0.000) 4.046 1.617 ( -3.309 -4.448 0.000) 5.544 1.673 ( 2.837 -0.262 0.000) 2.849 1.685 ( -5.835 -4.362 0.000) 7.286 1.766 ( -5.287 2.012 0.000) 5.656 1.783 ( 1.712 1.827 0.000) 2.504 1.827 ( 0.622 -0.037 0.000) 0.623 1.972 ( 3.601 2.162 0.000) 4.201 2.044 ( -1.542 5.478 0.000) 5.691 2.775 ( -4.159 0.209 0.000) 4.164 2.797 ( 2.848 0.992 0.000) 3.016 2.952 ( -5.364 0.373 0.000) 5.377 3.040 ( 0.746 0.140 0.000) 0.759 3.278 ( -6.744 -0.089 0.000) 6.744 3.339 ( 3.353 -0.711 0.000) 3.428 3.527 ( -15.938 -9.248 0.000) 18.427 3.601 ( 0.902 -1.061 0.000) 1.393 3.641 ( 2.010 -0.471 0.000) 2.065 3.767 ( 0.588 0.839 0.000) 1.025 3.922 ( 0.890 -0.856 0.000) 1.235 3.950 ( 0.377 0.308 0.000) 0.487 3.977 ( 1.634 -0.052 0.000) 1.634 4.143 ( -6.867 -3.003 0.000) 7.495 4.337 ( -9.270 -11.284 0.000) 14.604 4.937 ( 1.919 0.056 0.000) 1.920 5.542 ( -0.586 -2.056 0.000) 2.138 5.559 ( 8.954 2.440 0.000) 9.280 5.656 ( 1.970 1.711 0.000) 2.610 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( -0.000 4.915 0.000) 4.915 0.289 ( -0.000 13.647 0.000) 13.647 0.403 ( -0.000 19.410 0.000) 19.410 0.756 ( -0.000 0.159 0.000) 0.159 1.077 ( 0.000 -0.181 0.000) 0.181 1.205 ( -0.000 0.259 0.000) 0.259 1.258 ( 0.000 -7.385 0.000) 7.385 1.277 ( 0.000 -1.922 0.000) 1.922 1.468 ( 0.000 -3.194 0.000) 3.194 1.622 ( 0.000 -9.236 0.000) 9.236 1.626 ( 0.000 -1.675 0.000) 1.675 1.703 ( -0.000 1.607 0.000) 1.607 1.704 ( -0.000 0.086 0.000) 0.086 1.790 ( -0.000 1.412 0.000) 1.412 1.834 ( -0.000 0.345 0.000) 0.345 1.972 ( -0.000 6.845 0.000) 6.845 2.228 ( 0.000 -4.666 0.000) 4.666 2.730 ( -0.000 0.174 0.000) 0.174 2.811 ( -0.000 0.187 0.000) 0.187 2.902 ( 0.000 -0.378 0.000) 0.378 3.041 ( -0.000 0.253 0.000) 0.253 3.048 ( -0.000 0.139 0.000) 0.139 3.207 ( 0.000 -0.066 0.000) 0.066 3.393 ( 0.000 -0.232 0.000) 0.232 3.622 ( 0.000 -0.494 0.000) 0.494 3.664 ( 0.000 -0.528 0.000) 0.528 3.770 ( -0.000 1.313 0.000) 1.313 3.934 ( -0.000 0.073 0.000) 0.073 3.936 ( 0.000 -0.862 0.000) 0.862 3.979 ( -0.000 0.064 0.000) 0.064 3.994 ( -0.000 0.002 0.000) 0.002 4.283 ( 0.000 -2.442 0.000) 2.442 4.957 ( -0.000 0.362 0.000) 0.362 5.547 ( 0.000 -2.344 0.000) 2.344 5.667 ( -0.000 1.984 0.000) 1.984 5.670 ( -0.000 0.069 0.000) 0.069 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 2.302 -0.000 0.000) 2.302 1.109 ( -1.885 0.000 0.000) 1.885 1.116 ( -3.059 0.000 0.000) 3.059 1.273 ( -0.118 0.000 0.000) 0.118 1.382 ( -1.338 0.000 0.000) 1.338 1.487 ( 2.288 -0.000 0.000) 2.288 1.521 ( -5.087 0.000 0.000) 5.087 1.546 ( 0.474 -0.000 0.000) 0.474 1.552 ( -0.626 0.000 0.000) 0.626 1.701 ( 5.479 -0.000 0.000) 5.479 1.828 ( 2.490 -0.000 0.000) 2.490 1.838 ( -0.362 0.000 0.000) 0.362 1.884 ( -0.334 0.000 0.000) 0.334 2.233 ( -0.705 0.000 0.000) 0.705 2.249 ( -0.682 0.000 0.000) 0.682 2.355 ( -1.017 0.000 0.000) 1.017 2.452 ( 3.803 -0.000 0.000) 3.803 2.742 ( -0.050 0.000 0.000) 0.050 2.843 ( -0.196 0.000 0.000) 0.196 3.019 ( 0.956 -0.000 0.000) 0.956 3.203 ( -0.232 0.000 0.000) 0.232 3.464 ( 0.078 -0.000 0.000) 0.078 3.491 ( -2.226 0.000 0.000) 2.226 3.512 ( 1.521 -0.000 0.000) 1.521 3.547 ( -0.874 0.000 0.000) 0.874 3.648 ( 0.161 -0.000 0.000) 0.161 3.687 ( 0.149 -0.000 0.000) 0.149 3.835 ( 0.052 -0.000 0.000) 0.052 3.874 ( 0.085 -0.000 0.000) 0.085 3.939 ( 0.057 -0.000 0.000) 0.057 4.317 ( -0.071 0.000 0.000) 0.071 4.543 ( -0.328 0.000 0.000) 0.328 4.735 ( 0.530 -0.000 0.000) 0.530 4.848 ( -1.178 0.000 0.000) 1.178 5.421 ( 0.502 -0.000 0.000) 0.502 5.644 ( -0.414 0.000 0.000) 0.414 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -5.433 -0.530 0.000) 5.459 1.061 ( -1.559 1.244 0.000) 1.995 1.105 ( 5.406 -1.231 0.000) 5.545 1.236 ( -3.485 0.035 0.000) 3.485 1.327 ( -4.236 -1.535 0.000) 4.505 1.435 ( -2.298 0.270 0.000) 2.314 1.504 ( -3.778 0.874 0.000) 3.878 1.547 ( 3.131 -0.193 0.000) 3.136 1.572 ( 0.938 0.464 0.000) 1.046 1.782 ( -2.354 -0.567 0.000) 2.422 1.802 ( -2.994 3.915 0.000) 4.929 1.833 ( -0.267 -0.079 0.000) 0.279 1.856 ( 2.228 -3.210 0.000) 3.907 2.195 ( -3.598 -0.198 0.000) 3.604 2.245 ( -1.110 0.776 0.000) 1.354 2.366 ( 1.413 0.011 0.000) 1.413 2.470 ( -1.469 0.398 0.000) 1.522 2.727 ( -1.313 -0.059 0.000) 1.315 2.870 ( 2.730 -0.045 0.000) 2.730 3.055 ( 2.643 0.182 0.000) 2.650 3.147 ( -4.774 -0.042 0.000) 4.774 3.392 ( -5.679 -0.041 0.000) 5.679 3.463 ( -0.096 0.025 0.000) 0.099 3.533 ( -0.618 -0.215 0.000) 0.654 3.558 ( 1.533 -0.118 0.000) 1.537 3.632 ( -1.384 0.063 0.000) 1.385 3.685 ( -0.572 0.027 0.000) 0.573 3.842 ( 0.605 0.007 0.000) 0.605 3.885 ( 0.762 0.014 0.000) 0.762 3.946 ( 0.490 -0.009 0.000) 0.490 4.336 ( 1.746 -0.033 0.000) 1.747 4.502 ( -3.204 -0.070 0.000) 3.204 4.818 ( 6.746 0.321 0.000) 6.754 4.831 ( -0.274 -0.499 0.000) 0.570 5.442 ( 1.749 0.139 0.000) 1.754 5.630 ( -0.996 -0.120 0.000) 1.004 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -9.033 -2.846 0.000) 9.471 1.014 ( -2.659 -0.134 0.000) 2.662 1.107 ( -7.227 -0.232 0.000) 7.231 1.227 ( 1.151 1.174 0.000) 1.645 1.253 ( -4.185 -2.700 0.000) 4.981 1.424 ( -1.370 0.028 0.000) 1.370 1.427 ( 0.059 -0.354 0.000) 0.359 1.506 ( -6.854 0.829 0.000) 6.904 1.614 ( 3.931 1.328 0.000) 4.149 1.680 ( -6.316 -0.125 0.000) 6.317 1.763 ( 0.934 3.362 0.000) 3.489 1.824 ( -0.783 -0.339 0.000) 0.853 1.930 ( 1.430 -1.809 0.000) 2.306 2.081 ( -8.753 -0.814 0.000) 8.791 2.157 ( -7.454 1.795 0.000) 7.667 2.374 ( -1.325 0.898 0.000) 1.601 2.397 ( -5.723 0.644 0.000) 5.760 2.705 ( -0.640 -0.070 0.000) 0.644 2.928 ( 2.490 -0.102 0.000) 2.492 3.059 ( -3.576 -0.033 0.000) 3.576 3.117 ( 3.614 0.087 0.000) 3.615 3.290 ( -4.464 0.143 0.000) 4.466 3.469 ( 1.087 0.090 0.000) 1.091 3.522 ( -0.631 0.085 0.000) 0.636 3.591 ( 2.177 -0.542 0.000) 2.244 3.624 ( 1.484 -0.066 0.000) 1.485 3.656 ( -2.634 0.024 0.000) 2.634 3.859 ( 1.230 -0.012 0.000) 1.230 3.892 ( -0.094 -0.018 0.000) 0.095 3.943 ( -1.466 -0.380 0.000) 1.514 4.374 ( 1.805 -0.338 0.000) 1.836 4.432 ( -4.146 -0.231 0.000) 4.152 4.827 ( 0.013 -0.861 0.000) 0.861 4.985 ( 9.871 0.241 0.000) 9.874 5.485 ( 2.816 0.571 0.000) 2.873 5.608 ( -1.498 -0.542 0.000) 1.593 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -9.073 -1.779 0.000) 9.246 0.907 ( -10.709 1.254 0.000) 10.782 0.984 ( -2.885 -1.551 0.000) 3.276 1.125 ( -8.731 0.263 0.000) 8.735 1.192 ( -4.930 -5.752 0.000) 7.575 1.347 ( -6.564 0.565 0.000) 6.588 1.410 ( -4.886 -2.850 0.000) 5.657 1.494 ( 6.127 0.972 0.000) 6.203 1.589 ( -1.834 3.271 0.000) 3.750 1.681 ( 3.542 1.943 0.000) 4.040 1.725 ( -4.998 2.496 0.000) 5.587 1.807 ( -1.859 -0.342 0.000) 1.890 1.874 ( -12.082 -2.069 0.000) 12.258 1.895 ( -5.638 -1.299 0.000) 5.786 1.995 ( -5.979 2.975 0.000) 6.679 2.229 ( -9.970 1.375 0.000) 10.064 2.313 ( -5.288 0.390 0.000) 5.302 2.711 ( 1.256 0.201 0.000) 1.272 2.939 ( -1.642 -0.022 0.000) 1.642 3.021 ( -0.524 0.057 0.000) 0.527 3.162 ( 0.059 0.650 0.000) 0.652 3.237 ( -0.586 0.232 0.000) 0.630 3.512 ( 3.340 0.077 0.000) 3.341 3.520 ( 0.906 0.157 0.000) 0.920 3.574 ( -5.968 -0.046 0.000) 5.968 3.644 ( 2.754 -0.184 0.000) 2.760 3.706 ( 6.737 -0.087 0.000) 6.737 3.881 ( -5.442 -1.819 0.000) 5.738 3.887 ( -0.078 -0.181 0.000) 0.197 3.891 ( 1.903 -0.111 0.000) 1.906 4.341 ( -5.464 -0.425 0.000) 5.481 4.397 ( -0.534 -2.016 0.000) 2.085 4.843 ( 1.206 -1.236 0.000) 1.727 5.186 ( 11.019 0.572 0.000) 11.034 5.538 ( 2.510 1.304 0.000) 2.829 5.585 ( -0.713 -1.343 0.000) 1.521 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -5.695 5.050 0.000) 7.612 0.655 ( -14.194 1.089 0.000) 14.236 0.941 ( -6.880 0.035 0.000) 6.880 0.973 ( -2.117 -2.317 0.000) 3.138 1.078 ( -11.132 -5.378 0.000) 12.363 1.253 ( -3.219 -0.338 0.000) 3.237 1.319 ( -5.007 -2.913 0.000) 5.793 1.495 ( -5.959 5.158 0.000) 7.882 1.566 ( -9.648 0.099 0.000) 9.648 1.608 ( -0.018 -0.764 0.000) 0.764 1.629 ( -2.248 -1.253 0.000) 2.574 1.757 ( 2.749 0.774 0.000) 2.856 1.767 ( -8.611 -3.695 0.000) 9.370 1.815 ( 0.105 -0.566 0.000) 0.575 1.900 ( -3.741 2.427 0.000) 4.460 2.031 ( -8.277 1.004 0.000) 8.337 2.191 ( -5.811 2.535 0.000) 6.340 2.749 ( 2.914 0.612 0.000) 2.977 2.871 ( -4.844 0.141 0.000) 4.847 3.026 ( 0.780 0.124 0.000) 0.790 3.094 ( -5.908 1.829 0.000) 6.185 3.264 ( 2.982 -0.253 0.000) 2.993 3.431 ( -8.476 -0.102 0.000) 8.476 3.553 ( 2.094 -0.110 0.000) 2.097 3.582 ( 3.476 -0.164 0.000) 3.480 3.655 ( -5.061 -2.124 0.000) 5.489 3.772 ( -2.539 -1.382 0.000) 2.891 3.870 ( 7.250 -0.462 0.000) 7.264 3.894 ( 0.674 -0.530 0.000) 0.857 3.935 ( 2.397 -0.126 0.000) 2.400 4.232 ( -5.792 -0.584 0.000) 5.821 4.354 ( -6.356 -6.163 0.000) 8.853 4.886 ( 2.642 -0.624 0.000) 2.715 5.394 ( 10.719 1.078 0.000) 10.773 5.538 ( -1.199 -0.678 0.000) 1.378 5.622 ( 3.142 0.493 0.000) 3.180 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -14.439 1.473 0.000) 14.514 0.480 ( -1.006 12.653 0.000) 12.693 0.807 ( -5.503 -0.775 0.000) 5.558 0.817 ( -13.842 6.063 0.000) 15.111 1.005 ( 2.981 -2.380 0.000) 3.815 1.218 ( -0.835 -0.393 0.000) 0.923 1.263 ( -2.354 -2.611 0.000) 3.516 1.320 ( -12.182 -2.695 0.000) 12.476 1.417 ( -1.164 -2.275 0.000) 2.555 1.571 ( -6.079 -4.707 0.000) 7.688 1.645 ( -4.568 -3.698 0.000) 5.877 1.664 ( 1.962 -1.402 0.000) 2.412 1.786 ( -5.645 1.835 0.000) 5.936 1.802 ( 2.160 1.697 0.000) 2.748 1.827 ( 0.812 0.150 0.000) 0.825 1.986 ( 4.243 0.710 0.000) 4.302 2.093 ( -1.992 4.227 0.000) 4.673 2.777 ( -4.164 0.207 0.000) 4.169 2.807 ( 2.764 0.837 0.000) 2.888 2.956 ( -6.312 0.558 0.000) 6.337 3.042 ( 0.750 0.143 0.000) 0.763 3.277 ( -6.720 -0.083 0.000) 6.720 3.328 ( 0.998 -1.635 0.000) 1.916 3.439 ( -17.875 -7.545 0.000) 19.402 3.594 ( 1.692 -0.412 0.000) 1.742 3.637 ( 1.877 -0.496 0.000) 1.942 3.777 ( 1.220 0.979 0.000) 1.564 3.913 ( 0.796 -0.840 0.000) 1.158 3.953 ( 0.258 0.211 0.000) 0.333 3.976 ( 1.664 -0.078 0.000) 1.666 4.117 ( -9.090 -2.151 0.000) 9.341 4.251 ( -4.058 -6.400 0.000) 7.578 4.938 ( 2.301 0.185 0.000) 2.309 5.523 ( -0.836 -1.678 0.000) 1.874 5.577 ( 8.457 1.297 0.000) 8.555 5.672 ( 2.172 1.346 0.000) 2.555 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.162 ( -0.000 3.214 0.000) 3.214 0.416 ( -0.000 11.847 0.000) 11.847 0.588 ( -0.000 17.533 0.000) 17.533 0.755 ( 0.000 -0.489 0.000) 0.489 1.075 ( 0.000 -0.209 0.000) 0.209 1.188 ( 0.000 -6.437 0.000) 6.437 1.209 ( -0.000 0.553 0.000) 0.553 1.254 ( 0.000 -2.655 0.000) 2.655 1.432 ( 0.000 -3.992 0.000) 3.992 1.534 ( 0.000 -8.266 0.000) 8.266 1.608 ( 0.000 -1.870 0.000) 1.870 1.692 ( 0.000 -2.024 0.000) 2.024 1.719 ( -0.000 1.538 0.000) 1.538 1.813 ( -0.000 2.594 0.000) 2.594 1.836 ( -0.000 0.088 0.000) 0.088 2.031 ( -0.000 5.002 0.000) 5.002 2.176 ( 0.000 -5.476 0.000) 5.476 2.732 ( -0.000 0.201 0.000) 0.201 2.813 ( -0.000 0.212 0.000) 0.212 2.898 ( 0.000 -0.308 0.000) 0.308 3.044 ( -0.000 0.292 0.000) 0.292 3.049 ( -0.000 0.160 0.000) 0.160 3.206 ( 0.000 -0.067 0.000) 0.067 3.390 ( 0.000 -0.328 0.000) 0.328 3.617 ( 0.000 -0.526 0.000) 0.526 3.658 ( 0.000 -0.639 0.000) 0.639 3.784 ( -0.000 1.477 0.000) 1.477 3.927 ( 0.000 -0.969 0.000) 0.969 3.935 ( -0.000 0.084 0.000) 0.084 3.979 ( -0.000 0.074 0.000) 0.074 3.993 ( 0.000 -0.037 0.000) 0.037 4.256 ( 0.000 -2.887 0.000) 2.887 4.961 ( -0.000 0.412 0.000) 0.412 5.525 ( 0.000 -2.129 0.000) 2.129 5.671 ( -0.000 0.080 0.000) 0.080 5.686 ( -0.000 1.730 0.000) 1.730 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -9.064 0.000 0.000) 9.064 1.013 ( -2.537 0.000 0.000) 2.537 1.106 ( -7.388 0.000 0.000) 7.388 1.233 ( 1.160 -0.000 0.000) 1.160 1.240 ( -4.428 0.000 0.000) 4.428 1.424 ( -1.309 0.000 0.000) 1.309 1.425 ( -0.012 0.000 0.000) 0.012 1.510 ( -7.229 0.000 0.000) 7.229 1.621 ( 3.992 -0.000 0.000) 3.992 1.678 ( -5.770 0.000 0.000) 5.770 1.782 ( 0.535 -0.000 0.000) 0.535 1.823 ( -0.816 0.000 0.000) 0.816 1.919 ( 1.643 -0.000 0.000) 1.643 2.077 ( -8.883 0.000 0.000) 8.883 2.166 ( -6.984 0.000 0.000) 6.984 2.378 ( -1.226 0.000 0.000) 1.226 2.400 ( -6.063 0.000 0.000) 6.063 2.704 ( -0.592 0.000 0.000) 0.592 2.927 ( 2.500 -0.000 0.000) 2.500 3.059 ( -3.554 0.000 0.000) 3.554 3.117 ( 3.564 -0.000 0.000) 3.564 3.291 ( -4.404 0.000 0.000) 4.404 3.470 ( 1.093 -0.000 0.000) 1.093 3.523 ( -0.495 0.000 0.000) 0.495 3.588 ( 2.192 -0.000 0.000) 2.192 3.624 ( 1.437 -0.000 0.000) 1.437 3.656 ( -2.648 0.000 0.000) 2.648 3.859 ( 1.218 -0.000 0.000) 1.218 3.892 ( -0.117 0.000 0.000) 0.117 3.941 ( -1.637 0.000 0.000) 1.637 4.372 ( 1.664 -0.000 0.000) 1.664 4.431 ( -4.177 0.000 0.000) 4.177 4.822 ( -0.060 0.000 0.000) 0.060 4.986 ( 9.914 -0.000 0.000) 9.914 5.488 ( 2.920 -0.000 0.000) 2.920 5.605 ( -1.612 0.000 0.000) 1.612 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -7.104 -0.432 0.000) 7.117 0.917 ( -11.439 0.642 0.000) 11.457 0.972 ( -1.991 -0.712 0.000) 2.115 1.126 ( -9.254 0.070 0.000) 9.254 1.151 ( -5.799 -2.214 0.000) 6.207 1.354 ( -7.311 0.688 0.000) 7.343 1.388 ( -4.762 -1.488 0.000) 4.989 1.501 ( 6.209 0.370 0.000) 6.220 1.609 ( -0.998 0.906 0.000) 1.348 1.694 ( 3.646 0.723 0.000) 3.717 1.749 ( -5.139 1.798 0.000) 5.445 1.806 ( -0.957 0.108 0.000) 0.964 1.857 ( -13.346 -1.023 0.000) 13.385 1.879 ( -6.101 -1.250 0.000) 6.227 2.017 ( -6.552 1.185 0.000) 6.658 2.239 ( -10.154 0.499 0.000) 10.166 2.315 ( -4.872 0.106 0.000) 4.873 2.712 ( 1.366 0.076 0.000) 1.368 2.939 ( -1.584 -0.009 0.000) 1.584 3.022 ( -0.496 0.021 0.000) 0.496 3.166 ( 0.597 0.272 0.000) 0.656 3.238 ( -0.749 0.080 0.000) 0.753 3.513 ( 3.288 0.028 0.000) 3.288 3.521 ( 0.771 0.072 0.000) 0.775 3.574 ( -5.993 -0.016 0.000) 5.993 3.643 ( 2.994 -0.077 0.000) 2.995 3.705 ( 6.875 -0.015 0.000) 6.875 3.868 ( -6.145 -0.735 0.000) 6.189 3.886 ( -0.242 -0.068 0.000) 0.251 3.890 ( 1.967 -0.040 0.000) 1.967 4.338 ( -5.500 -0.146 0.000) 5.502 4.382 ( -1.378 -0.747 0.000) 1.567 4.834 ( 1.399 -0.413 0.000) 1.458 5.190 ( 11.097 0.196 0.000) 11.098 5.550 ( 3.143 1.015 0.000) 3.303 5.572 ( -1.384 -1.030 0.000) 1.725 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -0.888 5.175 0.000) 5.251 0.664 ( -14.262 0.576 0.000) 14.274 0.940 ( -8.464 -0.248 0.000) 8.468 0.956 ( -0.923 -0.996 0.000) 1.357 1.018 ( -10.171 -5.622 0.000) 11.622 1.251 ( -3.157 -0.117 0.000) 3.159 1.294 ( -4.920 -1.870 0.000) 5.263 1.553 ( -7.425 5.916 0.000) 9.493 1.566 ( -13.702 -0.021 0.000) 13.702 1.603 ( 2.601 -0.366 0.000) 2.627 1.619 ( -2.512 -0.795 0.000) 2.634 1.725 ( -10.354 -4.252 0.000) 11.193 1.763 ( 3.036 0.474 0.000) 3.073 1.810 ( 0.679 -0.390 0.000) 0.783 1.921 ( -4.012 1.495 0.000) 4.282 2.038 ( -8.623 0.507 0.000) 8.638 2.210 ( -5.066 1.349 0.000) 5.243 2.754 ( 3.027 0.334 0.000) 3.045 2.873 ( -4.799 0.079 0.000) 4.800 3.027 ( 0.789 0.073 0.000) 0.792 3.111 ( -5.848 1.343 0.000) 6.000 3.261 ( 2.750 -0.254 0.000) 2.762 3.430 ( -8.476 -0.056 0.000) 8.476 3.552 ( 2.061 -0.065 0.000) 2.062 3.581 ( 3.344 -0.099 0.000) 3.346 3.635 ( -8.442 -1.752 0.000) 8.622 3.763 ( -0.920 -0.512 0.000) 1.053 3.865 ( 7.993 -0.351 0.000) 8.001 3.890 ( 0.561 -0.305 0.000) 0.639 3.934 ( 2.409 -0.077 0.000) 2.410 4.228 ( -5.625 -0.190 0.000) 5.628 4.306 ( -7.698 -3.339 0.000) 8.390 4.881 ( 3.088 -0.265 0.000) 3.099 5.402 ( 10.811 0.532 0.000) 10.824 5.533 ( -1.717 -0.374 0.000) 1.758 5.626 ( 3.607 0.270 0.000) 3.617 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -14.305 0.797 0.000) 14.327 0.606 ( -0.356 12.378 0.000) 12.383 0.795 ( -5.798 -1.364 0.000) 5.956 0.845 ( -7.485 -0.449 0.000) 7.498 0.987 ( 3.185 -1.133 0.000) 3.381 1.217 ( -0.568 0.250 0.000) 0.621 1.238 ( -1.993 -2.248 0.000) 3.005 1.300 ( -12.662 -1.340 0.000) 12.733 1.409 ( -3.903 0.769 0.000) 3.978 1.525 ( -8.663 -4.574 0.000) 9.796 1.613 ( -2.674 -2.531 0.000) 3.682 1.650 ( 1.246 -1.302 0.000) 1.802 1.801 ( -6.068 1.149 0.000) 6.176 1.813 ( 2.081 0.362 0.000) 2.112 1.832 ( 1.335 0.802 0.000) 1.557 1.988 ( 3.288 -0.121 0.000) 3.290 2.127 ( -2.172 2.629 0.000) 3.410 2.779 ( -4.166 0.150 0.000) 4.169 2.813 ( 2.634 0.549 0.000) 2.691 2.962 ( -7.395 0.538 0.000) 7.414 3.043 ( 0.752 0.107 0.000) 0.760 3.276 ( -6.699 -0.057 0.000) 6.699 3.305 ( -5.883 -2.777 0.000) 6.505 3.386 ( -10.986 -3.174 0.000) 11.435 3.591 ( 1.699 -0.247 0.000) 1.717 3.632 ( 1.759 -0.378 0.000) 1.799 3.786 ( 1.604 0.765 0.000) 1.777 3.906 ( 0.716 -0.611 0.000) 0.941 3.954 ( 0.180 0.104 0.000) 0.208 3.976 ( 1.688 -0.069 0.000) 1.689 4.101 ( -9.785 -1.030 0.000) 9.839 4.202 ( -0.825 -3.635 0.000) 3.728 4.940 ( 2.518 0.161 0.000) 2.523 5.509 ( -1.034 -1.096 0.000) 1.507 5.586 ( 8.039 0.641 0.000) 8.064 5.683 ( 2.330 0.862 0.000) 2.484 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( -0.000 1.658 0.000) 1.658 0.521 ( -0.000 9.017 0.000) 9.017 0.745 ( 0.000 -1.458 0.000) 1.458 0.747 ( -0.000 14.286 0.000) 14.286 1.073 ( 0.000 -0.181 0.000) 0.181 1.136 ( 0.000 -3.847 0.000) 3.847 1.217 ( -0.000 0.993 0.000) 0.993 1.227 ( 0.000 -2.750 0.000) 2.750 1.391 ( 0.000 -4.205 0.000) 4.205 1.460 ( 0.000 -6.689 0.000) 6.689 1.591 ( 0.000 -1.548 0.000) 1.548 1.670 ( 0.000 -2.181 0.000) 2.181 1.733 ( -0.000 1.154 0.000) 1.154 1.832 ( -0.000 0.558 0.000) 0.558 1.841 ( -0.000 1.386 0.000) 1.386 2.066 ( -0.000 1.361 0.000) 1.361 2.128 ( 0.000 -3.201 0.000) 3.201 2.734 ( -0.000 0.174 0.000) 0.174 2.815 ( -0.000 0.181 0.000) 0.181 2.896 ( 0.000 -0.137 0.000) 0.137 3.046 ( -0.000 0.252 0.000) 0.252 3.051 ( -0.000 0.138 0.000) 0.138 3.206 ( 0.000 -0.051 0.000) 0.051 3.386 ( 0.000 -0.336 0.000) 0.336 3.612 ( 0.000 -0.430 0.000) 0.430 3.652 ( 0.000 -0.577 0.000) 0.577 3.798 ( -0.000 1.266 0.000) 1.266 3.918 ( 0.000 -0.831 0.000) 0.831 3.936 ( -0.000 0.073 0.000) 0.073 3.980 ( -0.000 0.064 0.000) 0.064 3.993 ( 0.000 -0.053 0.000) 0.053 4.228 ( 0.000 -2.570 0.000) 2.570 4.964 ( -0.000 0.351 0.000) 0.351 5.506 ( 0.000 -1.596 0.000) 1.596 5.672 ( -0.000 0.070 0.000) 0.070 5.701 ( -0.000 1.265 0.000) 1.265 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -14.305 0.000 0.000) 14.305 0.672 ( 1.600 -0.000 0.000) 1.600 0.938 ( -9.544 0.000 0.000) 9.544 0.952 ( 0.012 -0.000 0.000) 0.012 0.986 ( -10.805 0.000 0.000) 10.805 1.250 ( -3.177 0.000 0.000) 3.177 1.284 ( -4.851 0.000 0.000) 4.851 1.566 ( -15.124 0.000 0.000) 15.124 1.595 ( -9.578 0.000 0.000) 9.578 1.601 ( 3.539 -0.000 0.000) 3.539 1.609 ( -0.314 0.000 0.000) 0.314 1.698 ( -11.358 0.000 0.000) 11.358 1.766 ( 3.000 -0.000 0.000) 3.000 1.808 ( 0.993 -0.000 0.000) 0.993 1.928 ( -4.182 0.000 0.000) 4.182 2.041 ( -8.754 0.000 0.000) 8.754 2.217 ( -4.817 0.000 0.000) 4.817 2.756 ( 3.066 -0.000 0.000) 3.066 2.873 ( -4.782 0.000 0.000) 4.782 3.028 ( 0.792 -0.000 0.000) 0.792 3.118 ( -5.818 0.000 0.000) 5.818 3.260 ( 2.657 -0.000 0.000) 2.657 3.430 ( -8.476 0.000 0.000) 8.476 3.551 ( 2.051 -0.000 0.000) 2.051 3.580 ( 3.295 -0.000 0.000) 3.295 3.625 ( -9.690 0.000 0.000) 9.690 3.760 ( -0.302 0.000 0.000) 0.302 3.863 ( 8.247 -0.000 0.000) 8.247 3.888 ( 0.520 -0.000 0.000) 0.520 3.933 ( 2.413 -0.000 0.000) 2.413 4.227 ( -5.429 0.000 0.000) 5.429 4.289 ( -8.215 0.000 0.000) 8.215 4.880 ( 3.233 -0.000 0.000) 3.233 5.405 ( 10.833 -0.000 0.000) 10.833 5.531 ( -1.889 0.000 0.000) 1.889 5.627 ( 3.759 -0.000 0.000) 3.759 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -14.301 0.233 0.000) 14.303 0.719 ( -3.853 9.868 0.000) 10.593 0.784 ( -6.031 -0.691 0.000) 6.070 0.811 ( 0.317 -5.984 0.000) 5.992 0.981 ( 3.197 -0.256 0.000) 3.207 1.216 ( -2.078 -0.554 0.000) 2.151 1.225 ( -0.023 -0.120 0.000) 0.123 1.292 ( -12.784 -0.383 0.000) 12.790 1.430 ( -6.197 2.966 0.000) 6.870 1.481 ( -10.181 -4.014 0.000) 10.944 1.596 ( -1.624 -0.872 0.000) 1.844 1.640 ( 0.855 -0.513 0.000) 0.997 1.809 ( -6.284 0.383 0.000) 6.295 1.814 ( 1.848 -0.007 0.000) 1.848 1.839 ( 1.772 0.388 0.000) 1.814 1.986 ( 2.341 -0.157 0.000) 2.346 2.145 ( -2.245 0.887 0.000) 2.414 2.780 ( -4.167 0.055 0.000) 4.168 2.817 ( 2.545 0.193 0.000) 2.552 2.966 ( -8.182 0.228 0.000) 8.186 3.044 ( 0.753 0.040 0.000) 0.754 3.276 ( -6.686 -0.020 0.000) 6.686 3.282 ( -10.387 -1.346 0.000) 10.474 3.368 ( -5.580 -0.696 0.000) 5.623 3.589 ( 1.666 -0.086 0.000) 1.668 3.629 ( 1.689 -0.142 0.000) 1.695 3.791 ( 1.793 0.289 0.000) 1.816 3.902 ( 0.669 -0.224 0.000) 0.705 3.955 ( 0.144 0.028 0.000) 0.147 3.975 ( 1.701 -0.027 0.000) 1.701 4.095 ( -10.086 -0.256 0.000) 10.089 4.178 ( 0.676 -1.252 0.000) 1.423 4.941 ( 2.621 0.062 0.000) 2.621 5.502 ( -1.141 -0.381 0.000) 1.203 5.590 ( 7.829 0.195 0.000) 7.831 5.689 ( 2.416 0.297 0.000) 2.434 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( -0.000 0.598 0.000) 0.598 0.591 ( -0.000 4.978 0.000) 4.978 0.729 ( 0.000 -1.431 0.000) 1.431 0.864 ( -0.000 8.677 0.000) 8.677 1.072 ( 0.000 -0.104 0.000) 0.104 1.110 ( 0.000 -1.440 0.000) 1.440 1.203 ( 0.000 -1.797 0.000) 1.797 1.228 ( -0.000 1.207 0.000) 1.207 1.353 ( 0.000 -3.229 0.000) 3.229 1.404 ( 0.000 -4.221 0.000) 4.221 1.579 ( 0.000 -0.857 0.000) 0.857 1.652 ( 0.000 -1.343 0.000) 1.343 1.742 ( -0.000 0.610 0.000) 0.610 1.832 ( 0.000 -0.100 0.000) 0.100 1.855 ( -0.000 1.039 0.000) 1.039 2.054 ( 0.000 -2.370 0.000) 2.370 2.122 ( -0.000 0.809 0.000) 0.809 2.736 ( -0.000 0.100 0.000) 0.100 2.817 ( -0.000 0.103 0.000) 0.103 2.895 ( 0.000 -0.017 0.000) 0.017 3.048 ( -0.000 0.145 0.000) 0.145 3.052 ( -0.000 0.080 0.000) 0.080 3.205 ( 0.000 -0.026 0.000) 0.026 3.383 ( 0.000 -0.217 0.000) 0.217 3.608 ( 0.000 -0.242 0.000) 0.242 3.647 ( 0.000 -0.343 0.000) 0.343 3.809 ( -0.000 0.733 0.000) 0.733 3.911 ( 0.000 -0.479 0.000) 0.479 3.936 ( -0.000 0.042 0.000) 0.042 3.981 ( -0.000 0.037 0.000) 0.037 3.992 ( 0.000 -0.037 0.000) 0.037 4.208 ( 0.000 -1.518 0.000) 1.518 4.967 ( -0.000 0.201 0.000) 0.201 5.494 ( 0.000 -0.853 0.000) 0.853 5.672 ( -0.000 0.041 0.000) 0.041 5.710 ( -0.000 0.668 0.000) 0.668 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( -0.000 0.000 0.000) 0.000 0.617 ( -0.000 0.000 0.000) 0.000 0.721 ( -0.000 0.000 0.000) 0.000 0.909 ( -0.000 0.000 0.000) 0.000 1.071 ( -0.000 0.000 0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.194 ( -0.000 0.000 0.000) 0.000 1.236 ( -0.000 0.000 0.000) 0.000 1.335 ( 0.000 -0.000 0.000) 0.000 1.382 ( -0.000 0.000 0.000) 0.000 1.574 ( -0.000 0.000 0.000) 0.000 1.645 ( -0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 1.832 ( -0.000 0.000 0.000) 0.000 1.860 ( -0.000 0.000 0.000) 0.000 2.040 ( -0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.817 ( -0.000 0.000 0.000) 0.000 2.895 ( -0.000 0.000 0.000) 0.000 3.049 ( -0.000 0.000 0.000) 0.000 3.052 ( -0.000 0.000 0.000) 0.000 3.205 ( -0.000 0.000 0.000) 0.000 3.382 ( -0.000 0.000 0.000) 0.000 3.607 ( -0.000 0.000 0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 3.812 ( -0.000 0.000 0.000) 0.000 3.908 ( -0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.981 ( -0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 4.968 ( -0.000 0.000 0.000) 0.000 5.489 ( -0.000 0.000 0.000) 0.000 5.673 ( -0.000 0.000 0.000) 0.000 5.714 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 0.000 9.746) 9.746 0.358 ( 0.000 0.000 15.749) 15.749 0.576 ( 0.000 0.000 7.673) 7.673 0.749 ( 0.000 0.000 11.534) 11.534 0.933 ( 0.000 0.000 -9.912) 9.912 1.298 ( 0.000 0.000 5.285) 5.285 1.302 ( 0.000 0.000 -4.774) 4.774 1.359 ( 0.000 0.000 5.964) 5.964 1.476 ( 0.000 0.000 -2.451) 2.451 1.648 ( 0.000 0.000 0.339) 0.339 1.675 ( 0.000 0.000 -0.632) 0.632 1.705 ( 0.000 0.000 2.154) 2.154 1.727 ( 0.000 0.000 -4.761) 4.761 1.790 ( 0.000 0.000 -1.286) 1.286 1.810 ( 0.000 0.000 -0.405) 0.405 1.917 ( 0.000 0.000 -2.717) 2.717 2.074 ( 0.000 0.000 4.531) 4.531 2.662 ( 0.000 0.000 -18.513) 18.513 2.740 ( 0.000 0.000 1.004) 1.004 2.797 ( 0.000 0.000 -1.060) 1.060 3.044 ( 0.000 0.000 0.468) 0.468 3.050 ( 0.000 0.000 0.269) 0.269 3.241 ( 0.000 0.000 1.992) 1.992 3.361 ( 0.000 0.000 -2.775) 2.775 3.633 ( 0.000 0.000 1.801) 1.801 3.732 ( 0.000 0.000 -1.930) 1.930 3.940 ( 0.000 0.000 0.551) 0.551 3.950 ( 0.000 0.000 1.850) 1.850 3.971 ( 0.000 0.000 -0.583) 0.583 3.980 ( 0.000 0.000 1.687) 1.687 4.242 ( 0.000 0.000 4.220) 4.220 4.518 ( 0.000 0.000 -5.447) 5.447 5.018 ( 0.000 0.000 5.666) 5.666 5.376 ( 0.000 0.000 -8.690) 8.690 5.678 ( 0.000 0.000 4.410) 4.410 5.811 ( 0.000 0.000 -1.728) 1.728 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 12.904 -0.569 6.669) 14.536 0.483 ( 10.624 -2.674 10.407) 15.110 0.706 ( 9.604 -1.222 -2.951) 10.121 0.873 ( 13.500 -0.929 18.498) 22.919 0.960 ( 2.154 -0.342 -8.089) 8.377 1.281 ( 0.483 0.721 2.269) 2.429 1.367 ( 1.812 1.550 3.874) 4.550 1.411 ( 8.160 0.056 -1.352) 8.271 1.483 ( 0.404 1.134 -2.454) 2.733 1.669 ( 0.790 1.379 -0.231) 1.606 1.682 ( 0.524 -1.113 -1.807) 2.186 1.695 ( -0.717 0.856 3.422) 3.600 1.731 ( -0.228 -0.173 -2.683) 2.698 1.808 ( 5.242 5.059 -0.794) 7.328 1.866 ( 3.787 -3.731 -0.584) 5.348 1.923 ( 0.447 -2.209 -2.036) 3.037 1.983 ( -2.909 -0.977 8.132) 8.692 2.611 ( -3.856 -0.260 -16.572) 17.017 2.787 ( 4.340 -0.058 1.209) 4.505 2.864 ( 5.751 -0.216 -2.967) 6.474 3.041 ( -0.589 -0.134 0.212) 0.640 3.173 ( 3.566 -0.008 -9.296) 9.956 3.314 ( 6.618 -0.015 2.232) 6.985 3.441 ( 7.682 0.625 -4.288) 8.820 3.617 ( -1.525 -0.021 1.948) 2.474 3.723 ( -0.955 -0.219 -2.033) 2.257 3.865 ( -4.787 0.425 4.164) 6.359 3.929 ( -1.036 -0.092 -0.020) 1.040 3.966 ( -2.217 0.057 0.428) 2.259 3.968 ( -1.125 -0.221 -0.395) 1.213 4.258 ( 2.336 0.596 5.840) 6.318 4.568 ( 3.162 4.118 -5.918) 7.873 4.998 ( -1.891 -0.067 5.367) 5.691 5.348 ( -3.181 -0.419 -8.397) 8.989 5.662 ( -1.527 -0.111 3.804) 4.100 5.718 ( -6.004 0.530 2.993) 6.729 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 15.458 2.517 5.262) 16.522 0.728 ( 12.298 -2.678 5.972) 13.931 0.906 ( 10.754 -0.384 -2.884) 11.141 1.004 ( 2.424 0.099 -4.170) 4.824 1.205 ( 17.044 -2.135 15.431) 23.090 1.297 ( 1.562 0.175 1.752) 2.354 1.395 ( 0.920 0.101 -1.404) 1.682 1.475 ( 2.127 5.216 0.344) 5.644 1.582 ( 2.871 3.145 -3.115) 5.276 1.643 ( 0.999 -0.945 3.659) 3.909 1.691 ( 2.914 -1.433 -2.875) 4.338 1.722 ( 1.653 -1.091 0.265) 1.998 1.727 ( 0.759 -1.102 1.060) 1.707 1.885 ( 2.681 1.639 -1.724) 3.584 1.902 ( -0.409 -0.190 5.900) 5.917 2.006 ( 8.276 -0.911 0.999) 8.386 2.083 ( 9.641 -2.210 -0.631) 9.911 2.548 ( -2.592 -0.499 -15.805) 16.024 2.886 ( 5.261 -0.135 1.642) 5.513 2.988 ( 6.012 -0.472 -2.834) 6.663 3.039 ( 0.586 -0.387 0.175) 0.724 3.180 ( -0.965 -0.225 -6.091) 6.171 3.457 ( 7.392 0.176 1.490) 7.542 3.539 ( 1.450 0.367 -2.718) 3.102 3.579 ( -2.323 0.079 2.058) 3.105 3.691 ( -2.580 -0.174 -1.010) 2.776 3.816 ( 0.046 1.015 -0.398) 1.091 3.854 ( -6.754 -0.313 -0.832) 6.812 3.933 ( -0.235 -0.041 1.311) 1.332 3.953 ( -0.107 -0.039 0.467) 0.480 4.327 ( 4.651 0.553 6.026) 7.633 4.566 ( -1.005 3.411 -1.682) 3.934 4.953 ( -2.657 0.363 3.411) 4.339 5.252 ( -7.049 -0.672 -7.010) 9.963 5.617 ( -4.054 0.376 3.247) 5.207 5.635 ( -1.240 0.072 1.933) 2.298 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 13.506 4.122 4.378) 14.784 0.949 ( 9.100 -0.120 2.876) 9.544 1.057 ( 3.456 -0.463 -0.960) 3.617 1.113 ( 10.434 0.941 0.239) 10.480 1.336 ( 2.439 -0.240 2.130) 3.247 1.396 ( 0.823 -1.404 -1.532) 2.235 1.461 ( 5.455 -3.530 6.238) 9.007 1.493 ( 1.645 6.415 2.886) 7.224 1.542 ( -0.714 5.020 -0.752) 5.126 1.617 ( -3.106 -1.866 0.689) 3.688 1.733 ( -0.856 -2.974 1.506) 3.441 1.825 ( 11.118 -2.529 3.132) 11.824 1.870 ( 1.879 0.649 1.660) 2.590 1.911 ( 2.286 -1.213 1.427) 2.955 1.943 ( 8.909 0.229 -0.402) 8.921 2.184 ( 8.555 -1.157 0.739) 8.664 2.267 ( 7.360 -0.665 -1.863) 7.621 2.518 ( -0.846 -0.286 -15.545) 15.571 2.964 ( 2.124 0.022 2.067) 2.964 3.047 ( 1.949 -0.242 2.033) 2.827 3.096 ( 2.437 -0.267 -3.348) 4.149 3.179 ( 1.383 -0.329 -3.611) 3.881 3.512 ( -2.835 -0.023 0.181) 2.841 3.519 ( -1.848 0.084 0.089) 1.852 3.582 ( 3.357 0.215 0.770) 3.451 3.639 ( -2.552 0.113 -0.883) 2.703 3.726 ( -4.402 0.052 1.300) 4.590 3.834 ( 0.972 0.473 -3.380) 3.549 3.936 ( 0.416 0.071 2.519) 2.554 3.968 ( 1.221 0.388 1.121) 1.702 4.413 ( 4.277 0.562 4.460) 6.204 4.514 ( -2.706 1.725 2.522) 4.082 4.897 ( -2.737 0.954 0.342) 2.918 5.095 ( -9.234 -0.692 -5.274) 10.656 5.548 ( -3.005 -0.044 2.973) 4.228 5.622 ( -0.127 0.666 0.114) 0.688 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 2.382 1.025 0.940) 2.759 1.082 ( 2.869 2.608 0.572) 3.919 1.150 ( 6.173 1.181 2.100) 6.626 1.283 ( 7.288 1.818 2.939) 8.066 1.390 ( 3.622 -0.462 2.348) 4.341 1.436 ( -0.662 0.888 0.019) 1.108 1.455 ( 0.284 1.287 4.147) 4.351 1.509 ( 5.522 2.091 1.132) 6.012 1.562 ( -2.843 -2.158 1.773) 3.985 1.625 ( 4.697 -0.946 -0.053) 4.792 1.722 ( 0.425 -1.425 3.039) 3.383 1.849 ( -1.876 0.319 1.907) 2.694 1.900 ( -2.610 -1.747 -1.125) 3.336 2.106 ( 13.059 -1.819 2.523) 13.424 2.141 ( 8.260 0.701 1.376) 8.403 2.321 ( 4.028 -1.472 -0.956) 4.394 2.350 ( 1.663 -1.136 -1.516) 2.521 2.511 ( -0.050 0.207 -15.987) 15.989 2.957 ( -2.439 0.324 2.121) 3.248 3.080 ( -3.393 0.149 -2.245) 4.071 3.110 ( 4.539 0.039 3.114) 5.505 3.248 ( 5.382 -0.145 -2.616) 5.986 3.472 ( -0.944 -0.104 0.582) 1.114 3.507 ( 1.005 0.180 -1.132) 1.525 3.592 ( -1.408 0.280 -1.308) 1.942 3.594 ( -1.680 0.325 -1.279) 2.136 3.714 ( 1.650 0.017 3.538) 3.904 3.848 ( 0.698 0.142 -1.550) 1.706 3.940 ( -0.155 0.106 2.949) 2.955 3.975 ( -0.539 0.349 0.938) 1.137 4.456 ( -2.447 0.618 5.126) 5.714 4.483 ( 3.258 0.480 3.149) 4.557 4.842 ( -2.319 1.137 -2.418) 3.538 4.921 ( -8.792 -0.606 -4.064) 9.704 5.501 ( -1.907 -0.119 3.241) 3.763 5.620 ( 0.189 0.740 -1.168) 1.395 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -2.399 -0.814 1.070) 2.750 1.081 ( -0.283 0.639 -1.287) 1.464 1.203 ( 0.533 2.975 4.141) 5.126 1.366 ( 2.587 0.565 1.033) 2.843 1.436 ( 2.803 2.659 2.714) 4.722 1.453 ( 3.044 1.562 -0.251) 3.431 1.510 ( 2.809 -0.089 10.267) 10.644 1.535 ( 0.654 -1.449 1.793) 2.396 1.599 ( -1.227 0.615 1.842) 2.297 1.671 ( 4.720 -2.879 -0.720) 5.575 1.805 ( 0.691 -0.299 -0.407) 0.856 1.806 ( -0.401 0.542 0.110) 0.683 1.854 ( 0.131 -1.710 -1.564) 2.321 2.228 ( 1.134 -0.241 1.311) 1.750 2.257 ( -0.079 1.627 1.063) 1.945 2.352 ( 3.678 -1.098 0.372) 3.856 2.412 ( 2.085 -2.055 -1.328) 3.215 2.515 ( 0.538 0.027 -16.784) 16.793 2.896 ( -2.859 0.285 1.979) 3.489 3.012 ( -2.631 -0.213 -2.207) 3.441 3.209 ( 5.019 0.355 3.757) 6.279 3.364 ( 5.976 0.422 -2.736) 6.586 3.470 ( 0.411 -0.076 0.844) 0.942 3.530 ( 0.853 0.526 -1.474) 1.783 3.549 ( -2.450 0.166 -0.815) 2.587 3.584 ( 0.046 -0.288 -2.219) 2.238 3.745 ( 1.461 0.023 3.962) 4.223 3.865 ( 1.329 0.085 0.342) 1.375 3.927 ( -1.050 0.055 2.710) 2.907 3.948 ( -1.905 0.046 0.560) 1.987 4.413 ( -1.672 0.163 6.303) 6.523 4.540 ( 2.892 0.364 2.536) 3.864 4.768 ( -6.263 -0.314 -3.272) 7.073 4.806 ( -1.610 0.630 -4.247) 4.586 5.475 ( -0.912 -0.073 3.531) 3.647 5.620 ( 0.133 0.467 -1.905) 1.966 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 -0.000 1.749) 1.749 1.073 ( 0.000 -0.000 -1.306) 1.306 1.196 ( 0.000 -0.000 3.766) 3.766 1.391 ( -0.000 -0.000 -2.382) 2.382 1.464 ( 0.000 -0.000 4.410) 4.410 1.492 ( 0.000 -0.000 1.659) 1.659 1.520 ( -0.000 -0.000 10.613) 10.613 1.550 ( 0.000 0.000 1.728) 1.728 1.588 ( 0.000 -0.000 3.505) 3.505 1.728 ( 0.000 -0.000 -0.199) 0.199 1.765 ( 0.000 -0.000 -5.608) 5.608 1.821 ( 0.000 -0.000 1.506) 1.506 1.899 ( 0.000 -0.000 -1.180) 1.180 2.206 ( 0.000 -0.000 0.955) 0.955 2.250 ( 0.000 -0.000 1.006) 1.006 2.394 ( -0.000 -0.000 0.363) 0.363 2.441 ( 0.000 -0.000 -1.358) 1.358 2.523 ( 0.000 -0.000 -16.708) 16.708 2.866 ( 0.000 -0.000 2.039) 2.039 2.989 ( 0.000 -0.000 -2.394) 2.394 3.264 ( 0.000 -0.000 3.886) 3.886 3.437 ( 0.000 -0.000 -3.680) 3.680 3.486 ( -0.000 -0.000 0.366) 0.366 3.500 ( 0.000 -0.000 0.749) 0.749 3.536 ( 0.000 -0.000 -1.094) 1.094 3.586 ( 0.000 -0.000 -2.990) 2.990 3.763 ( 0.000 -0.000 4.326) 4.326 3.891 ( 0.000 -0.000 3.385) 3.385 3.911 ( 0.000 -0.000 1.104) 1.104 3.918 ( 0.000 -0.000 -0.731) 0.731 4.396 ( 0.000 -0.000 6.687) 6.687 4.578 ( 0.000 -0.000 3.117) 3.117 4.693 ( 0.000 -0.000 -3.864) 3.864 4.790 ( 0.000 -0.000 -4.719) 4.719 5.467 ( 0.000 -0.000 3.633) 3.633 5.620 ( 0.000 -0.000 -2.150) 2.150 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 16.098 -0.000 4.800) 16.798 0.711 ( 12.701 -0.000 6.145) 14.110 0.903 ( 11.099 -0.000 -2.858) 11.461 1.004 ( 2.458 -0.000 -4.772) 5.368 1.194 ( 17.160 -0.000 15.932) 23.416 1.299 ( 1.253 -0.000 1.695) 2.107 1.395 ( 0.293 -0.000 -1.467) 1.496 1.506 ( 3.354 -0.000 0.521) 3.394 1.603 ( 6.296 -0.000 -2.871) 6.920 1.633 ( -3.536 0.000 3.347) 4.869 1.679 ( 1.660 -0.000 -2.144) 2.711 1.711 ( 0.877 -0.000 -1.614) 1.837 1.728 ( 2.525 -0.000 2.353) 3.452 1.894 ( 1.542 -0.000 -1.655) 2.262 1.901 ( -0.143 0.000 5.656) 5.658 2.001 ( 8.504 -0.000 0.883) 8.550 2.071 ( 10.546 -0.000 -0.358) 10.552 2.545 ( -2.545 0.000 -15.909) 16.111 2.886 ( 5.275 -0.000 1.619) 5.518 2.986 ( 6.100 -0.000 -2.866) 6.740 3.037 ( 0.558 -0.000 0.145) 0.576 3.179 ( -0.975 0.000 -6.169) 6.246 3.458 ( 7.386 -0.000 1.534) 7.543 3.541 ( 1.239 -0.000 -2.689) 2.961 3.579 ( -2.294 0.000 2.069) 3.089 3.690 ( -2.519 0.000 -0.984) 2.704 3.821 ( 0.246 -0.000 -0.769) 0.808 3.852 ( -6.958 0.000 -0.700) 6.994 3.933 ( -0.231 0.000 1.225) 1.247 3.953 ( -0.011 0.000 0.422) 0.422 4.330 ( 4.589 -0.000 6.077) 7.615 4.584 ( -1.858 0.000 -2.199) 2.879 4.955 ( -2.521 0.000 3.070) 3.973 5.249 ( -7.006 0.000 -6.840) 9.791 5.619 ( -4.364 0.000 3.270) 5.454 5.636 ( -0.926 0.000 2.062) 2.260 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 10.511 0.826 3.305) 11.050 0.955 ( 13.763 0.994 3.823) 14.318 1.054 ( 2.844 -0.119 -1.719) 3.325 1.118 ( 10.647 0.083 1.323) 10.729 1.336 ( 2.772 0.218 0.647) 2.855 1.380 ( -0.884 -1.212 -2.893) 3.259 1.435 ( 6.475 -1.368 9.240) 11.365 1.545 ( -0.614 3.393 3.151) 4.671 1.590 ( -2.589 0.652 -0.716) 2.764 1.611 ( -0.913 4.453 0.360) 4.560 1.683 ( 1.966 -6.264 1.071) 6.652 1.814 ( 9.978 -0.245 3.672) 10.635 1.878 ( 2.227 0.929 -0.285) 2.430 1.897 ( 0.306 -1.340 3.389) 3.657 1.945 ( 9.614 0.087 -0.428) 9.624 2.176 ( 8.450 -0.388 0.751) 8.493 2.263 ( 7.677 -0.255 -1.774) 7.883 2.516 ( -0.642 -0.101 -15.681) 15.695 2.964 ( 2.233 0.006 2.067) 3.043 3.045 ( 2.038 -0.091 1.962) 2.831 3.094 ( 2.677 -0.088 -3.313) 4.260 3.177 ( 1.410 -0.123 -3.652) 3.917 3.512 ( -2.896 -0.008 0.209) 2.904 3.520 ( -1.868 0.035 0.123) 1.873 3.584 ( 3.331 0.079 0.842) 3.436 3.640 ( -2.423 0.039 -0.850) 2.568 3.727 ( -4.417 0.022 1.255) 4.592 3.837 ( 0.774 0.157 -3.402) 3.493 3.937 ( 0.452 0.025 2.477) 2.519 3.971 ( 1.291 0.141 0.954) 1.612 4.417 ( 4.218 0.206 4.540) 6.200 4.526 ( -3.428 0.617 2.446) 4.256 4.904 ( -2.646 0.389 -0.249) 2.686 5.090 ( -9.164 -0.276 -5.130) 10.506 5.548 ( -3.062 -0.002 3.229) 4.450 5.626 ( -0.092 0.236 0.131) 0.285 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 1.825 1.009 0.826) 2.243 1.092 ( 1.025 -0.221 -0.745) 1.286 1.175 ( 8.013 3.072 3.481) 9.261 1.293 ( 7.080 0.246 5.270) 8.830 1.387 ( 3.668 0.118 -0.516) 3.706 1.428 ( 2.996 -1.853 -0.182) 3.527 1.456 ( -0.011 -0.025 5.111) 5.111 1.539 ( -1.916 -0.499 1.053) 2.242 1.558 ( 1.161 4.123 1.546) 4.554 1.624 ( 4.691 0.495 0.111) 4.718 1.703 ( 0.629 -2.291 3.497) 4.228 1.851 ( -2.514 0.131 0.847) 2.656 1.880 ( -2.559 -1.846 1.173) 3.366 2.091 ( 14.350 -0.994 2.921) 14.678 2.147 ( 8.121 0.354 1.094) 8.202 2.310 ( 4.836 -0.751 -1.325) 5.070 2.341 ( 0.619 -0.639 -1.750) 1.963 2.512 ( 0.019 0.127 -15.959) 15.959 2.960 ( -2.378 0.187 2.208) 3.250 3.081 ( -3.542 0.048 -2.154) 4.146 3.111 ( 4.790 0.048 3.248) 5.788 3.247 ( 5.573 -0.092 -2.491) 6.105 3.471 ( -0.941 -0.057 0.618) 1.127 3.509 ( 1.159 0.125 -1.231) 1.695 3.594 ( -1.137 0.097 -1.344) 1.763 3.597 ( -2.060 0.224 -1.213) 2.401 3.714 ( 1.642 0.014 3.555) 3.916 3.849 ( 0.619 0.079 -1.512) 1.636 3.941 ( -0.173 0.064 2.984) 2.990 3.978 ( -0.686 0.199 0.841) 1.103 4.461 ( -2.825 0.347 5.210) 5.937 4.487 ( 3.222 0.269 3.233) 4.572 4.852 ( -2.389 0.752 -2.948) 3.868 4.915 ( -8.751 -0.434 -3.947) 9.610 5.501 ( -1.892 -0.046 3.576) 4.046 5.626 ( 0.089 0.411 -1.140) 1.216 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -2.497 -0.298 0.972) 2.696 1.085 ( -0.895 0.192 -1.756) 1.980 1.232 ( 0.083 2.614 4.565) 5.261 1.370 ( 1.884 0.232 1.890) 2.679 1.455 ( 2.088 1.394 3.719) 4.487 1.471 ( 4.009 1.730 0.798) 4.439 1.507 ( 1.306 -0.772 7.755) 7.902 1.523 ( 2.038 -0.723 1.885) 2.868 1.608 ( -2.348 0.843 1.105) 2.729 1.651 ( 5.193 -1.027 -0.109) 5.295 1.798 ( -0.438 -1.011 -0.125) 1.109 1.809 ( 1.834 -0.012 0.767) 1.988 1.836 ( 0.222 -1.628 -0.895) 1.871 2.227 ( 0.951 0.123 0.845) 1.278 2.272 ( -0.453 1.462 0.329) 1.566 2.342 ( 5.410 -0.818 0.634) 5.508 2.392 ( 2.031 -1.837 -0.979) 2.908 2.515 ( 0.416 0.000 -16.831) 16.836 2.899 ( -2.980 0.212 2.047) 3.622 3.010 ( -2.688 -0.154 -1.958) 3.329 3.212 ( 5.001 0.261 3.880) 6.335 3.367 ( 6.175 0.293 -2.590) 6.703 3.470 ( 0.442 -0.051 0.875) 0.981 3.535 ( 0.780 0.363 -1.567) 1.788 3.551 ( -2.759 0.123 -0.950) 2.920 3.581 ( -0.023 -0.206 -2.261) 2.271 3.746 ( 1.470 0.023 4.006) 4.267 3.866 ( 1.332 0.062 0.380) 1.386 3.928 ( -1.074 0.045 2.766) 2.968 3.948 ( -2.011 0.031 0.585) 2.094 4.415 ( -1.787 0.112 6.358) 6.605 4.543 ( 2.800 0.260 2.648) 3.862 4.765 ( -6.367 -0.208 -3.305) 7.176 4.812 ( -1.692 0.449 -4.488) 4.817 5.474 ( -0.881 -0.042 3.773) 3.875 5.624 ( -0.063 0.334 -1.872) 1.902 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.804 0.256 1.448) 1.676 1.070 ( -0.469 -0.721 -1.501) 1.730 1.201 ( -1.558 1.083 4.338) 4.735 1.393 ( 0.324 0.296 -1.815) 1.868 1.460 ( -1.681 -0.624 5.099) 5.405 1.491 ( -2.416 -0.098 0.752) 2.532 1.517 ( 0.122 -0.197 8.402) 8.405 1.559 ( 1.817 1.422 2.303) 3.261 1.584 ( -0.336 -0.510 4.720) 4.759 1.718 ( 2.423 -1.881 -0.521) 3.112 1.767 ( -1.234 0.346 -5.298) 5.451 1.824 ( 0.620 0.717 1.539) 1.807 1.896 ( 0.297 -0.493 -1.010) 1.163 2.212 ( 0.186 1.023 0.540) 1.171 2.250 ( -0.365 0.082 0.909) 0.983 2.389 ( -0.546 -0.913 0.377) 1.129 2.443 ( 1.637 0.298 -1.095) 1.992 2.523 ( 0.052 -0.007 -16.670) 16.670 2.866 ( -0.148 -0.017 2.035) 2.041 2.989 ( 0.238 0.041 -2.409) 2.421 3.264 ( -0.298 -0.024 3.877) 3.889 3.437 ( -0.750 -0.055 -3.688) 3.764 3.486 ( -0.506 0.050 0.378) 0.634 3.501 ( 0.909 0.087 0.750) 1.182 3.535 ( -0.380 -0.172 -1.097) 1.173 3.587 ( 0.297 0.081 -2.989) 3.005 3.763 ( -0.022 0.016 4.323) 4.323 3.891 ( -0.158 -0.011 3.382) 3.386 3.911 ( 0.013 0.076 1.236) 1.238 3.918 ( 0.064 -0.072 -0.859) 0.865 4.396 ( -0.064 -0.004 6.686) 6.686 4.578 ( -0.319 -0.028 3.109) 3.125 4.694 ( 0.340 0.034 -3.858) 3.873 4.790 ( -0.383 0.001 -4.716) 4.732 5.467 ( 0.037 0.000 3.633) 3.633 5.620 ( -0.247 -0.000 -2.150) 2.164 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 2.001 1.080 1.033) 2.498 1.074 ( 0.150 -0.700 -0.310) 0.780 1.176 ( -1.270 -2.462 3.617) 4.556 1.360 ( -4.409 -0.497 0.979) 4.544 1.403 ( -2.592 -3.685 -0.620) 4.548 1.439 ( -3.204 -1.402 1.310) 3.735 1.512 ( -3.517 0.258 10.641) 11.210 1.549 ( 0.058 1.118 1.818) 2.135 1.599 ( 1.505 0.811 2.492) 3.022 1.705 ( -3.510 3.743 -1.279) 5.289 1.798 ( -0.707 -1.076 0.079) 1.289 1.805 ( 0.681 -0.146 -0.670) 0.967 1.865 ( -0.143 0.359 -2.070) 2.106 2.231 ( -2.322 -0.028 1.833) 2.958 2.244 ( 0.532 -0.603 1.056) 1.327 2.363 ( -1.897 0.962 0.186) 2.135 2.431 ( -1.923 1.821 -1.427) 3.008 2.515 ( -0.685 -0.057 -16.668) 16.682 2.893 ( 2.730 -0.281 1.906) 3.342 3.014 ( 2.523 0.218 -2.496) 3.556 3.206 ( -5.017 -0.354 3.613) 6.193 3.359 ( -5.767 -0.449 -2.910) 6.475 3.471 ( -0.379 0.085 0.809) 0.898 3.525 ( -0.861 -0.557 -1.343) 1.690 3.547 ( 2.057 -0.165 -0.652) 2.164 3.587 ( -0.158 0.291 -2.199) 2.224 3.745 ( -1.454 -0.014 3.911) 4.172 3.865 ( -1.327 -0.086 0.302) 1.364 3.927 ( 1.020 -0.047 2.650) 2.840 3.948 ( 1.791 -0.052 0.530) 1.868 4.412 ( 1.532 -0.174 6.237) 6.424 4.536 ( -2.995 -0.373 2.409) 3.861 4.771 ( 6.110 0.378 -3.248) 6.929 4.799 ( 1.545 -0.680 -3.954) 4.300 5.476 ( 0.965 0.092 3.247) 3.389 5.615 ( -0.372 -0.481 -1.939) 2.032 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -3.672 -1.479 1.621) 4.277 1.046 ( -5.430 -3.571 2.385) 6.923 1.150 ( -2.820 0.778 -0.082) 2.927 1.260 ( -7.307 -2.482 0.906) 7.770 1.387 ( -0.819 -2.288 0.088) 2.431 1.411 ( -4.389 -2.396 7.120) 8.700 1.432 ( 1.505 -2.124 0.436) 2.639 1.520 ( -5.965 2.788 1.679) 6.795 1.583 ( 2.853 1.981 1.388) 3.741 1.646 ( -4.656 3.071 -0.352) 5.589 1.731 ( -0.081 0.423 2.614) 2.649 1.845 ( 1.775 -0.402 2.458) 3.058 1.910 ( 2.068 0.332 -2.525) 3.281 2.125 ( -11.210 1.561 1.767) 11.455 2.134 ( -8.367 -0.355 1.776) 8.561 2.338 ( -3.208 1.896 -0.566) 3.769 2.363 ( -2.992 1.377 -1.227) 3.515 2.508 ( 0.178 -0.215 -16.030) 16.033 2.954 ( 2.513 -0.374 2.001) 3.234 3.078 ( 3.101 -0.272 -2.305) 3.874 3.110 ( -4.111 0.017 2.879) 5.019 3.250 ( -5.104 0.146 -2.773) 5.810 3.473 ( 0.950 0.131 0.537) 1.099 3.506 ( -0.778 -0.142 -1.048) 1.313 3.588 ( 2.065 -0.587 -1.142) 2.432 3.591 ( 0.857 -0.199 -1.457) 1.703 3.714 ( -1.657 -0.008 3.515) 3.886 3.846 ( -0.821 -0.174 -1.600) 1.806 3.939 ( 0.130 -0.113 2.902) 2.907 3.971 ( 0.330 -0.414 1.080) 1.202 4.449 ( 1.948 -0.742 5.020) 5.436 4.478 ( -3.347 -0.577 3.025) 4.548 4.830 ( 2.181 -1.159 -1.775) 3.041 4.927 ( 8.911 0.579 -4.148) 9.846 5.503 ( 1.954 0.210 2.772) 3.398 5.611 ( -0.346 -0.908 -1.190) 1.537 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -12.959 -4.685 4.701) 14.560 0.954 ( -6.847 0.778 2.733) 7.413 1.062 ( -4.599 0.485 -0.157) 4.628 1.099 ( -9.982 -1.801 -1.044) 10.196 1.339 ( -2.265 0.055 4.417) 4.964 1.388 ( -4.468 -4.048 1.205) 6.148 1.438 ( -0.698 -3.307 -0.332) 3.396 1.499 ( 0.462 1.315 0.879) 1.648 1.511 ( -4.276 1.504 2.510) 5.181 1.636 ( 3.069 1.950 0.409) 3.659 1.743 ( -0.385 -0.201 2.648) 2.684 1.858 ( -5.979 2.228 3.048) 7.071 1.868 ( -4.941 1.072 1.047) 5.163 1.919 ( -5.700 0.239 1.390) 5.872 1.942 ( -7.166 0.203 -0.701) 7.203 2.199 ( -8.717 1.725 0.666) 8.911 2.275 ( -6.866 0.830 -1.965) 7.190 2.522 ( 1.186 0.415 -15.303) 15.355 2.963 ( -1.940 -0.044 2.064) 2.833 3.050 ( -1.781 0.320 2.138) 2.801 3.099 ( -1.974 0.435 -3.419) 3.972 3.183 ( -1.356 0.432 -3.545) 3.820 3.512 ( 2.725 0.036 0.133) 2.729 3.519 ( 1.795 -0.084 0.023) 1.797 3.580 ( -3.399 -0.293 0.644) 3.472 3.638 ( 2.803 -0.175 -0.937) 2.961 3.726 ( 4.383 -0.048 1.372) 4.593 3.828 ( -1.384 -0.767 -3.302) 3.662 3.936 ( -0.362 -0.100 2.593) 2.620 3.963 ( -1.088 -0.536 1.415) 1.864 4.406 ( -4.375 -0.764 4.320) 6.195 4.493 ( 1.457 -2.435 2.692) 3.912 4.886 ( 2.934 -1.093 1.232) 3.365 5.102 ( 9.346 0.835 -5.460) 10.856 5.549 ( 2.916 0.172 2.520) 3.858 5.614 ( 0.194 -0.982 0.107) 1.006 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -13.625 -1.542 5.633) 14.824 0.758 ( -11.166 3.445 5.851) 13.068 0.909 ( -9.913 0.047 -2.719) 10.280 1.001 ( -2.320 -0.453 -2.487) 3.431 1.226 ( -15.694 1.331 13.562) 20.785 1.298 ( -2.432 0.207 2.232) 3.307 1.389 ( -3.079 -1.529 -0.714) 3.511 1.423 ( -0.800 -4.033 -0.253) 4.120 1.551 ( -1.380 -2.623 -4.301) 5.223 1.646 ( -4.232 -0.460 4.794) 6.411 1.699 ( -2.790 0.319 -3.180) 4.243 1.717 ( -1.715 -0.539 2.263) 2.890 1.761 ( -1.235 3.843 -0.874) 4.130 1.864 ( -4.540 -2.364 -1.999) 5.495 1.904 ( 0.786 0.297 6.518) 6.572 2.019 ( -7.757 1.685 1.232) 8.032 2.110 ( -7.985 3.029 -1.158) 8.618 2.555 ( 2.715 0.857 -15.512) 15.771 2.888 ( -5.219 0.225 1.704) 5.495 2.995 ( -5.755 0.883 -2.752) 6.440 3.045 ( -0.685 0.708 0.225) 1.011 3.183 ( 0.934 0.354 -5.869) 5.953 3.455 ( -7.408 -0.297 1.371) 7.539 3.534 ( -2.067 -0.706 -2.789) 3.543 3.578 ( 2.400 -0.139 2.035) 3.149 3.694 ( 2.751 0.327 -1.085) 2.975 3.803 ( -0.003 -1.590 0.408) 1.641 3.857 ( 6.719 0.273 -0.948) 6.792 3.933 ( 0.251 0.039 1.543) 1.564 3.954 ( 0.353 0.065 0.592) 0.693 4.320 ( -4.809 -0.935 5.885) 7.657 4.520 ( -1.067 -5.675 -0.317) 5.784 4.949 ( 3.027 -0.400 4.119) 5.127 5.261 ( 7.100 0.973 -7.361) 10.273 5.612 ( 3.426 -0.570 3.196) 4.720 5.634 ( 1.924 -0.102 1.595) 2.502 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -9.070 3.846 7.051) 12.115 0.527 ( -9.667 5.643 9.400) 14.617 0.727 ( -8.519 2.562 -4.187) 9.832 0.890 ( -13.611 2.445 18.029) 22.722 0.966 ( -2.177 1.094 -6.370) 6.820 1.268 ( -1.233 -1.583 2.028) 2.853 1.343 ( -3.239 -3.197 2.047) 4.990 1.403 ( -5.416 -1.831 2.145) 6.106 1.464 ( -0.925 -2.320 -2.675) 3.660 1.647 ( 0.186 -3.022 0.345) 3.048 1.681 ( -0.922 -1.768 0.661) 2.101 1.693 ( -0.992 0.610 -1.777) 2.125 1.731 ( -1.832 0.019 -2.257) 2.907 1.767 ( -4.643 -2.397 -0.845) 5.293 1.888 ( -2.309 0.944 1.848) 3.104 1.960 ( 1.362 4.354 -1.682) 4.862 2.004 ( 1.251 3.154 6.068) 6.952 2.616 ( 3.761 0.697 -16.314) 16.756 2.788 ( -4.374 0.159 1.219) 4.544 2.868 ( -5.917 0.587 -2.951) 6.638 3.044 ( 0.480 0.373 0.308) 0.681 3.174 ( -3.879 -0.001 -8.876) 9.686 3.314 ( -6.374 0.023 2.073) 6.703 3.429 ( -7.757 -1.716 -3.776) 8.797 3.618 ( 1.579 0.050 1.997) 2.546 3.727 ( 1.087 0.603 -2.115) 2.453 3.857 ( 4.809 -1.199 4.909) 6.976 3.930 ( 0.958 0.208 0.051) 0.982 3.966 ( 2.161 0.107 0.497) 2.220 3.971 ( 1.210 0.334 -0.192) 1.269 4.246 ( -3.035 -1.621 6.042) 6.953 4.497 ( -5.212 -9.344 -1.824) 10.854 5.000 ( 2.088 0.252 5.568) 5.952 5.355 ( 3.130 0.775 -8.812) 9.383 5.664 ( 1.871 0.277 3.479) 3.960 5.710 ( 5.179 -1.049 2.857) 6.007 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( -0.000 9.885 7.009) 12.118 0.385 ( -0.000 5.286 14.464) 15.399 0.592 ( -0.000 3.009 6.209) 6.899 0.755 ( -0.000 1.280 12.924) 12.987 0.938 ( -0.000 0.887 -9.629) 9.670 1.279 ( 0.000 -4.013 -3.314) 5.204 1.295 ( 0.000 -0.625 5.128) 5.166 1.362 ( -0.000 0.046 5.590) 5.590 1.468 ( 0.000 -1.677 -2.361) 2.896 1.644 ( 0.000 -0.785 0.440) 0.900 1.679 ( -0.000 0.721 -0.812) 1.086 1.694 ( 0.000 -5.052 -0.254) 5.058 1.709 ( 0.000 -2.456 -0.765) 2.572 1.743 ( 0.000 -1.461 -3.535) 3.825 1.858 ( -0.000 3.486 -0.067) 3.486 1.939 ( -0.000 4.431 -1.582) 4.705 2.080 ( -0.000 1.216 2.756) 3.012 2.663 ( -0.000 0.289 -18.267) 18.269 2.741 ( -0.000 0.086 0.999) 1.003 2.797 ( -0.000 0.092 -1.067) 1.071 3.045 ( -0.000 0.120 0.458) 0.473 3.051 ( -0.000 0.077 0.269) 0.279 3.243 ( -0.000 0.319 1.958) 1.984 3.357 ( 0.000 -0.697 -2.692) 2.781 3.633 ( -0.000 0.097 1.834) 1.836 3.735 ( -0.000 0.576 -1.982) 2.064 3.940 ( -0.000 0.050 0.553) 0.556 3.948 ( 0.000 -0.462 2.305) 2.350 3.971 ( -0.000 0.046 -0.579) 0.581 3.981 ( -0.000 0.079 1.846) 1.847 4.227 ( 0.000 -3.232 5.476) 6.358 4.463 ( 0.000 -9.428 -0.780) 9.460 5.020 ( -0.000 0.321 5.703) 5.712 5.380 ( -0.000 0.627 -9.030) 9.052 5.681 ( -0.000 0.524 4.025) 4.059 5.794 ( 0.000 -2.779 -0.360) 2.802 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 1.421 -0.000 0.799) 1.630 1.089 ( 1.396 -0.000 -0.696) 1.560 1.193 ( 7.710 -0.000 3.439) 8.442 1.292 ( 6.918 -0.000 6.126) 9.240 1.391 ( 3.165 -0.000 -1.840) 3.661 1.415 ( 4.990 -0.000 -0.290) 4.998 1.456 ( -0.385 0.000 6.083) 6.095 1.533 ( -2.465 0.000 1.397) 2.833 1.587 ( 0.300 -0.000 0.061) 0.306 1.628 ( 5.115 -0.000 0.413) 5.132 1.687 ( 0.855 -0.000 3.990) 4.081 1.852 ( -3.556 0.000 -0.455) 3.585 1.870 ( -1.771 0.000 3.130) 3.596 2.086 ( 14.783 -0.000 3.047) 15.094 2.148 ( 8.055 -0.000 0.983) 8.115 2.306 ( 5.191 -0.000 -1.474) 5.396 2.338 ( 0.206 -0.000 -1.842) 1.854 2.513 ( 0.039 -0.000 -15.949) 15.949 2.961 ( -2.354 0.000 2.240) 3.249 3.081 ( -3.577 0.000 -2.108) 4.152 3.111 ( 4.863 -0.000 3.286) 5.869 3.247 ( 5.640 -0.000 -2.444) 6.146 3.471 ( -0.940 0.000 0.631) 1.133 3.509 ( 1.213 -0.000 -1.274) 1.758 3.594 ( -1.159 0.000 -1.332) 1.765 3.598 ( -2.077 0.000 -1.210) 2.404 3.714 ( 1.638 -0.000 3.562) 3.921 3.849 ( 0.592 -0.000 -1.497) 1.610 3.942 ( -0.180 0.000 2.997) 3.003 3.979 ( -0.738 0.000 0.806) 1.093 4.463 ( -2.967 0.000 5.242) 6.023 4.489 ( 3.216 -0.000 3.261) 4.580 4.856 ( -2.386 0.000 -3.167) 3.965 4.913 ( -8.768 0.000 -3.880) 9.588 5.500 ( -1.890 0.000 3.697) 4.152 5.628 ( 0.055 -0.000 -1.128) 1.130 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -2.477 -0.047 0.881) 2.629 1.086 ( -1.455 0.017 -1.823) 2.332 1.251 ( -0.090 1.050 4.740) 4.856 1.371 ( 1.791 -0.022 2.506) 3.081 1.467 ( 2.589 0.936 1.648) 3.208 1.485 ( 3.541 1.052 4.197) 5.591 1.496 ( 1.193 -1.264 7.162) 7.370 1.520 ( 2.878 -0.077 0.569) 2.934 1.611 ( -2.736 0.017 0.226) 2.745 1.649 ( 3.178 0.235 0.470) 3.221 1.789 ( -0.505 -0.531 0.545) 0.913 1.805 ( 5.405 -0.470 1.393) 5.601 1.826 ( -1.532 -0.362 -0.784) 1.759 2.229 ( 1.002 0.114 0.597) 1.172 2.283 ( -1.068 0.625 -0.600) 1.376 2.337 ( 6.973 -0.250 0.886) 7.034 2.378 ( 1.702 -0.838 -0.512) 1.965 2.515 ( 0.345 -0.004 -16.838) 16.842 2.900 ( -3.054 0.079 2.090) 3.701 3.009 ( -2.707 -0.056 -1.814) 3.259 3.214 ( 4.983 0.096 3.950) 6.359 3.369 ( 6.297 0.104 -2.508) 6.779 3.469 ( 0.462 -0.018 0.892) 1.005 3.537 ( 0.699 0.128 -1.610) 1.759 3.551 ( -2.920 0.045 -1.023) 3.094 3.580 ( -0.044 -0.074 -2.301) 2.303 3.746 ( 1.477 0.010 4.030) 4.292 3.867 ( 1.333 0.023 0.402) 1.393 3.928 ( -1.087 0.018 2.799) 3.003 3.949 ( -2.075 0.011 0.599) 2.159 4.416 ( -1.852 0.040 6.388) 6.651 4.545 ( 2.746 0.094 2.713) 3.861 4.764 ( -6.414 -0.073 -3.326) 7.225 4.815 ( -1.750 0.163 -4.623) 4.946 5.474 ( -0.869 -0.013 3.912) 4.007 5.626 ( -0.172 0.121 -1.851) 1.863 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 1.424 0.488 0.818) 1.714 1.060 ( -0.852 -1.040 -1.668) 2.142 1.215 ( -2.585 1.462 5.379) 6.144 1.392 ( 0.029 -0.623 -0.332) 0.706 1.456 ( -3.319 -0.045 5.906) 6.775 1.490 ( -2.561 -0.080 -0.139) 2.566 1.520 ( -0.085 0.863 4.778) 4.856 1.561 ( 1.265 -1.262 1.128) 2.114 1.589 ( 0.619 1.662 8.207) 8.396 1.696 ( 3.730 -2.348 -0.953) 4.509 1.770 ( -1.484 0.209 -5.113) 5.328 1.834 ( 1.405 1.227 1.375) 2.317 1.889 ( 0.156 -0.912 -0.562) 1.082 2.223 ( 0.140 1.104 -0.172) 1.126 2.251 ( -0.329 0.093 0.483) 0.591 2.379 ( -0.794 -0.952 0.681) 1.414 2.446 ( 2.592 0.238 -0.710) 2.698 2.523 ( 0.094 -0.007 -16.594) 16.595 2.866 ( -0.257 -0.016 2.028) 2.044 2.990 ( 0.414 0.040 -2.439) 2.474 3.264 ( -0.516 -0.024 3.860) 3.894 3.436 ( -1.281 -0.054 -3.705) 3.920 3.487 ( -0.873 0.050 0.405) 0.963 3.502 ( 1.579 0.097 0.758) 1.754 3.533 ( -0.663 -0.177 -1.108) 1.303 3.587 ( 0.492 0.077 -2.988) 3.029 3.763 ( -0.038 0.016 4.317) 4.318 3.891 ( -0.271 -0.011 3.377) 3.388 3.912 ( -0.006 0.107 1.737) 1.740 3.917 ( 0.137 -0.103 -1.353) 1.364 4.396 ( -0.111 -0.004 6.683) 6.684 4.578 ( -0.550 -0.028 3.093) 3.142 4.694 ( 0.587 0.033 -3.844) 3.889 4.790 ( -0.665 0.001 -4.710) 4.757 5.467 ( 0.065 0.000 3.633) 3.634 5.620 ( -0.429 -0.000 -2.150) 2.193 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.204 -0.380 0.739) 0.855 1.076 ( 2.064 1.288 0.491) 2.482 1.155 ( -2.547 -1.863 3.701) 4.864 1.348 ( -6.732 -2.518 2.439) 7.590 1.378 ( -1.657 -0.480 -2.744) 3.241 1.425 ( -3.492 -1.525 0.582) 3.854 1.515 ( -4.307 0.301 10.114) 10.997 1.556 ( 1.102 0.362 1.451) 1.858 1.613 ( 2.022 1.652 3.735) 4.557 1.742 ( -1.793 3.549 -2.223) 4.556 1.785 ( -0.517 -1.359 -0.416) 1.512 1.805 ( 0.369 0.247 -0.148) 0.468 1.860 ( -0.687 -1.357 -1.774) 2.336 2.224 ( -2.448 -0.899 1.799) 3.168 2.248 ( -0.336 0.892 0.819) 1.257 2.370 ( -0.182 0.571 0.129) 0.613 2.447 ( -1.697 1.259 -1.381) 2.524 2.514 ( -0.832 -0.059 -16.505) 16.526 2.891 ( 2.629 -0.204 1.848) 3.220 3.016 ( 2.389 0.163 -2.746) 3.643 3.202 ( -4.996 -0.259 3.485) 6.097 3.355 ( -5.604 -0.347 -3.065) 6.397 3.472 ( -0.356 0.070 0.781) 0.861 3.520 ( -0.822 -0.428 -1.213) 1.526 3.546 ( 1.695 -0.120 -0.509) 1.774 3.589 ( -0.272 0.214 -2.199) 2.226 3.745 ( -1.451 -0.005 3.865) 4.128 3.864 ( -1.326 -0.064 0.268) 1.354 3.926 ( 0.994 -0.028 2.601) 2.785 3.947 ( 1.697 -0.042 0.501) 1.770 4.410 ( 1.405 -0.135 6.175) 6.335 4.533 ( -3.082 -0.278 2.300) 3.856 4.775 ( 6.025 0.392 -3.254) 6.859 4.793 ( 1.438 -0.604 -3.672) 3.989 5.477 ( 1.028 0.081 2.998) 3.171 5.611 ( -0.591 -0.362 -1.966) 2.085 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -7.849 -3.851 4.005) 9.617 1.033 ( -2.916 0.053 1.605) 3.329 1.158 ( -1.760 0.588 -0.842) 2.038 1.236 ( -7.104 -2.169 -0.595) 7.452 1.347 ( -1.090 -4.105 -0.298) 4.258 1.405 ( -5.124 0.019 9.501) 10.795 1.412 ( 0.745 -1.875 -1.850) 2.737 1.551 ( -4.624 3.177 1.952) 5.940 1.600 ( 1.779 1.432 1.503) 2.734 1.678 ( -5.073 2.735 -0.172) 5.766 1.735 ( 1.069 0.712 1.538) 2.003 1.842 ( 1.839 -0.317 2.832) 3.391 1.906 ( 1.667 -1.065 -3.075) 3.656 2.120 ( -8.905 -1.091 1.938) 9.179 2.149 ( -8.987 1.959 1.059) 9.258 2.357 ( -2.613 1.736 -0.312) 3.152 2.376 ( -4.301 1.267 -0.961) 4.586 2.506 ( 0.363 -0.160 -16.076) 16.081 2.950 ( 2.576 -0.325 1.881) 3.206 3.075 ( 2.791 -0.311 -2.333) 3.650 3.111 ( -3.663 0.056 2.629) 4.510 3.251 ( -4.802 0.108 -2.912) 5.617 3.474 ( 0.959 0.126 0.499) 1.088 3.505 ( -0.528 -0.050 -1.032) 1.160 3.581 ( 2.119 -0.610 -1.033) 2.435 3.590 ( 0.618 -0.164 -1.537) 1.665 3.714 ( -1.658 0.004 3.493) 3.867 3.844 ( -0.963 -0.161 -1.645) 1.913 3.938 ( 0.106 -0.087 2.858) 2.861 3.967 ( 0.112 -0.370 1.229) 1.288 4.442 ( 1.458 -0.669 4.921) 5.176 4.472 ( -3.467 -0.517 2.893) 4.545 4.820 ( 2.058 -0.915 -1.180) 2.542 4.932 ( 9.041 0.443 -4.194) 9.976 5.506 ( 2.047 0.261 2.282) 3.077 5.602 ( -0.540 -0.851 -1.189) 1.559 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -11.396 -3.706 4.705) 12.874 0.964 ( -5.032 1.310 2.760) 5.887 1.065 ( -6.630 -0.091 -1.044) 6.713 1.080 ( -8.694 -1.870 -0.480) 8.906 1.309 ( -4.422 -5.972 5.188) 9.063 1.364 ( -3.203 0.233 2.967) 4.373 1.408 ( -2.231 -3.087 -1.256) 4.011 1.505 ( 2.138 1.697 -0.972) 2.898 1.550 ( -4.420 3.683 2.684) 6.349 1.656 ( 2.432 2.136 -0.083) 3.238 1.739 ( -1.909 -0.369 2.561) 3.215 1.861 ( -1.993 0.042 4.322) 4.760 1.883 ( -5.379 0.271 -0.791) 5.443 1.915 ( -9.117 -0.901 2.074) 9.393 1.955 ( -7.068 2.456 -0.875) 7.533 2.217 ( -8.928 1.797 0.561) 9.124 2.283 ( -6.346 0.735 -2.011) 6.698 2.526 ( 1.552 0.439 -15.013) 15.100 2.963 ( -1.732 -0.063 2.055) 2.688 3.053 ( -1.561 0.312 2.239) 2.748 3.104 ( -1.353 0.526 -3.535) 3.821 3.187 ( -1.363 0.408 -3.476) 3.756 3.512 ( 2.593 0.045 0.077) 2.594 3.518 ( 1.702 -0.044 -0.064) 1.704 3.577 ( -3.442 -0.294 0.498) 3.490 3.636 ( 3.141 -0.209 -0.997) 3.302 3.725 ( 4.389 -0.009 1.444) 4.620 3.819 ( -1.996 -0.938 -3.124) 3.824 3.935 ( -0.320 -0.104 2.682) 2.703 3.958 ( -0.912 -0.539 1.752) 2.048 4.398 ( -4.480 -0.752 4.158) 6.158 4.468 ( 0.045 -2.507 2.934) 3.860 4.876 ( 3.206 -0.903 2.091) 3.933 5.110 ( 9.460 0.745 -5.611) 11.024 5.552 ( 2.839 0.368 1.960) 3.469 5.603 ( 0.268 -1.135 0.155) 1.176 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -10.438 0.788 5.208) 11.692 0.795 ( -10.030 3.730 5.407) 11.989 0.906 ( -8.765 -0.547 -2.106) 9.031 0.995 ( -2.317 -0.585 -0.060) 2.391 1.215 ( -11.393 -4.113 9.162) 15.187 1.299 ( -2.532 0.215 3.165) 4.059 1.358 ( -4.151 -3.997 1.330) 5.914 1.422 ( -4.355 3.580 -0.525) 5.662 1.532 ( -2.089 -1.368 -4.703) 5.325 1.637 ( -4.821 -1.173 4.850) 6.938 1.696 ( -4.511 -0.958 -0.723) 4.668 1.718 ( 0.181 0.754 0.162) 0.792 1.787 ( -3.609 0.379 -0.646) 3.686 1.847 ( -5.241 -0.414 -2.800) 5.957 1.907 ( 1.160 0.309 7.227) 7.326 2.037 ( -7.288 1.864 1.614) 7.694 2.139 ( -6.572 2.818 -1.698) 7.350 2.564 ( 2.875 0.987 -15.088) 15.391 2.891 ( -5.156 0.245 1.788) 5.463 3.005 ( -5.341 1.122 -2.620) 6.054 3.053 ( -0.896 0.916 0.177) 1.294 3.187 ( 0.888 0.338 -5.541) 5.622 3.452 ( -7.428 -0.326 1.208) 7.533 3.525 ( -3.033 -0.963 -2.852) 4.273 3.576 ( 2.496 -0.162 2.012) 3.210 3.697 ( 2.997 0.416 -1.207) 3.257 3.785 ( -0.160 -1.809 1.408) 2.298 3.859 ( 6.960 0.120 -0.911) 7.021 3.934 ( 0.285 -0.006 1.859) 1.881 3.955 ( 0.653 0.070 0.770) 1.012 4.310 ( -4.985 -1.016 5.684) 7.628 4.459 ( -3.351 -6.163 1.359) 7.145 4.945 ( 3.488 -0.246 4.758) 5.905 5.270 ( 7.063 0.909 -7.666) 10.463 5.607 ( 2.858 -0.571 3.157) 4.296 5.634 ( 2.657 -0.062 1.168) 2.903 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -4.254 7.645 5.787) 10.490 0.587 ( -8.103 6.246 8.668) 13.410 0.752 ( -6.939 2.321 -3.788) 8.239 0.914 ( -11.582 1.721 13.686) 18.011 0.984 ( -3.420 2.473 -1.459) 4.465 1.253 ( -2.972 -1.263 1.955) 3.775 1.306 ( -2.890 -4.035 0.885) 5.041 1.378 ( -3.236 -2.750 3.546) 5.532 1.437 ( -2.451 -3.107 -1.453) 4.215 1.613 ( -1.644 -3.623 0.536) 4.015 1.659 ( -2.837 -2.554 -1.236) 4.012 1.687 ( -1.102 -1.482 -0.257) 1.865 1.739 ( -3.616 1.576 -2.212) 4.522 1.760 ( -1.121 0.265 -2.829) 3.054 1.891 ( -1.979 -0.068 4.295) 4.730 1.999 ( 3.585 3.351 0.374) 4.922 2.042 ( -0.790 4.126 2.774) 5.034 2.625 ( 3.594 0.942 -15.814) 16.244 2.790 ( -4.431 0.216 1.244) 4.607 2.875 ( -6.267 0.798 -2.948) 6.971 3.049 ( 0.283 0.525 0.472) 0.761 3.173 ( -4.418 -0.069 -8.123) 9.247 3.314 ( -6.021 -0.013 1.854) 6.300 3.408 ( -7.647 -2.332 -2.878) 8.497 3.618 ( 1.665 0.048 2.098) 2.679 3.735 ( 1.296 0.835 -2.273) 2.746 3.842 ( 4.721 -1.713 6.178) 7.961 3.932 ( 0.855 0.202 0.221) 0.906 3.968 ( 2.289 0.267 0.783) 2.434 3.975 ( 1.128 0.312 -0.054) 1.172 4.227 ( -4.358 -2.149 6.375) 8.016 4.400 ( -6.302 -9.492 2.110) 11.588 5.003 ( 2.336 0.403 5.779) 6.246 5.362 ( 2.883 0.547 -8.967) 9.435 5.666 ( 2.560 0.257 3.174) 4.086 5.700 ( 4.139 -0.730 2.386) 4.833 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -0.000 12.422 4.268) 13.134 0.454 ( -0.000 8.200 11.899) 14.451 0.630 ( -0.000 4.342 2.123) 4.834 0.775 ( -0.000 2.741 16.491) 16.718 0.951 ( -0.000 1.626 -8.836) 8.985 1.234 ( 0.000 -4.667 -1.593) 4.932 1.286 ( 0.000 -1.130 4.660) 4.795 1.353 ( 0.000 -1.969 6.080) 6.391 1.444 ( 0.000 -2.943 -2.162) 3.652 1.614 ( 0.000 -8.661 0.233) 8.664 1.634 ( 0.000 -1.331 0.711) 1.509 1.688 ( -0.000 1.050 -1.234) 1.621 1.701 ( 0.000 -0.708 -1.992) 2.114 1.745 ( -0.000 1.187 -4.710) 4.857 1.876 ( -0.000 0.527 2.621) 2.674 1.992 ( -0.000 5.467 -1.195) 5.596 2.094 ( -0.000 1.440 0.678) 1.592 2.667 ( -0.000 0.476 -17.566) 17.572 2.742 ( -0.000 0.150 0.985) 0.996 2.798 ( -0.000 0.158 -1.084) 1.095 3.047 ( -0.000 0.208 0.431) 0.479 3.052 ( -0.000 0.132 0.266) 0.297 3.247 ( -0.000 0.431 1.933) 1.980 3.348 ( 0.000 -0.996 -2.561) 2.748 3.635 ( -0.000 0.146 1.938) 1.944 3.742 ( -0.000 0.982 -2.127) 2.343 3.939 ( 0.000 -1.460 3.970) 4.230 3.941 ( -0.000 0.086 0.561) 0.567 3.972 ( -0.000 0.080 -0.570) 0.576 3.982 ( -0.000 0.188 2.274) 2.282 4.180 ( 0.000 -5.793 9.044) 10.740 4.368 ( 0.000 -8.515 3.282) 9.126 5.024 ( -0.000 0.546 5.801) 5.827 5.386 ( -0.000 0.386 -9.166) 9.174 5.688 ( -0.000 0.881 3.179) 3.298 5.766 ( 0.000 -2.664 1.219) 2.929 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 1.799 -0.000 0.468) 1.859 1.054 ( -1.169 0.000 -1.636) 2.011 1.224 ( -2.862 0.000 5.897) 6.555 1.387 ( -0.597 0.000 0.347) 0.690 1.456 ( -3.558 0.000 6.399) 7.321 1.490 ( -2.113 0.000 -0.250) 2.128 1.529 ( -1.370 0.000 1.474) 2.013 1.550 ( 1.776 -0.000 3.148) 3.614 1.601 ( 0.750 -0.000 8.935) 8.966 1.681 ( 4.457 -0.000 -1.612) 4.739 1.771 ( -1.513 0.000 -5.086) 5.306 1.842 ( 2.007 -0.000 1.158) 2.317 1.883 ( -0.232 0.000 -0.244) 0.337 2.229 ( -0.091 0.000 -0.356) 0.367 2.252 ( -0.040 0.000 0.008) 0.041 2.373 ( -0.890 0.000 0.975) 1.320 2.447 ( 2.895 -0.000 -0.560) 2.949 2.523 ( 0.111 -0.000 -16.557) 16.558 2.865 ( -0.297 0.000 2.025) 2.046 2.990 ( 0.478 -0.000 -2.454) 2.501 3.264 ( -0.596 0.000 3.851) 3.897 3.436 ( -1.469 0.000 -3.714) 3.994 3.487 ( -1.004 0.000 0.418) 1.087 3.502 ( 1.830 -0.000 0.766) 1.984 3.532 ( -0.774 0.000 -1.118) 1.360 3.588 ( 0.556 -0.000 -2.987) 3.039 3.763 ( -0.044 0.000 4.315) 4.315 3.890 ( -0.311 0.000 3.375) 3.389 3.913 ( -0.049 0.000 2.428) 2.429 3.916 ( 0.199 -0.000 -2.041) 2.051 4.396 ( -0.128 0.000 6.682) 6.683 4.578 ( -0.634 0.000 3.085) 3.150 4.694 ( 0.676 -0.000 -3.837) 3.896 4.790 ( -0.768 0.000 -4.707) 4.769 5.467 ( 0.075 -0.000 3.633) 3.634 5.620 ( -0.495 0.000 -2.150) 2.207 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -0.816 -0.357 0.832) 1.219 1.091 ( 5.027 1.173 -0.335) 5.173 1.140 ( -5.369 -0.981 4.942) 7.363 1.324 ( -5.624 -1.487 1.547) 6.020 1.384 ( -3.714 0.857 -0.867) 3.908 1.410 ( -3.289 -1.153 -1.498) 3.793 1.517 ( -5.115 0.119 9.832) 11.084 1.558 ( 2.236 0.042 1.169) 2.524 1.627 ( 2.205 0.876 4.757) 5.316 1.768 ( 0.723 1.159 -2.737) 3.059 1.774 ( -0.363 -0.488 -1.524) 1.641 1.815 ( -0.997 1.967 0.151) 2.210 1.840 ( -1.406 -2.523 -0.757) 2.986 2.217 ( -2.518 -0.349 1.671) 3.042 2.255 ( -1.079 0.443 0.469) 1.258 2.374 ( 0.974 0.171 0.167) 1.003 2.456 ( -1.540 0.452 -1.313) 2.074 2.514 ( -0.932 -0.025 -16.386) 16.412 2.889 ( 2.574 -0.075 1.815) 3.151 3.018 ( 2.293 0.061 -2.889) 3.689 3.201 ( -4.975 -0.095 3.409) 6.032 3.353 ( -5.517 -0.131 -3.157) 6.358 3.472 ( -0.345 0.028 0.766) 0.841 3.517 ( -0.783 -0.161 -1.134) 1.388 3.545 ( 1.479 -0.044 -0.426) 1.540 3.591 ( -0.344 0.078 -2.205) 2.233 3.745 ( -1.451 -0.001 3.837) 4.102 3.863 ( -1.325 -0.024 0.249) 1.348 3.926 ( 0.979 -0.009 2.575) 2.754 3.947 ( 1.645 -0.016 0.484) 1.715 4.409 ( 1.328 -0.051 6.139) 6.281 4.531 ( -3.131 -0.103 2.238) 3.850 4.779 ( 6.516 0.264 -3.310) 7.314 4.788 ( 0.836 -0.339 -3.456) 3.572 5.477 ( 1.072 0.032 2.853) 3.048 5.608 ( -0.725 -0.135 -1.979) 2.112 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -8.761 -2.286 4.769) 10.233 1.037 ( -2.586 0.486 2.065) 3.345 1.159 ( -2.360 -0.321 -0.792) 2.511 1.221 ( -6.278 -0.874 -1.850) 6.603 1.316 ( -1.907 -2.172 -0.168) 2.895 1.396 ( 0.246 -1.201 -2.426) 2.718 1.406 ( -4.734 0.072 9.134) 10.288 1.580 ( -2.650 2.514 1.063) 3.804 1.610 ( -0.678 0.441 3.076) 3.181 1.691 ( -4.606 0.225 0.703) 4.665 1.750 ( 1.355 2.031 -0.412) 2.477 1.840 ( 1.882 -0.015 3.003) 3.544 1.892 ( 1.705 -1.555 -3.066) 3.837 2.111 ( -8.868 -0.759 2.160) 9.158 2.165 ( -7.919 1.155 0.356) 8.011 2.371 ( -2.311 1.008 -0.200) 2.529 2.386 ( -5.250 0.775 -0.784) 5.364 2.505 ( 0.545 -0.078 -16.107) 16.117 2.947 ( 2.614 -0.189 1.793) 3.175 3.072 ( 2.593 -0.208 -2.358) 3.511 3.111 ( -3.364 0.044 2.461) 4.168 3.252 ( -4.566 0.055 -3.002) 5.465 3.475 ( 0.967 0.079 0.477) 1.081 3.504 ( -0.326 0.011 -1.076) 1.125 3.576 ( 2.110 -0.401 -0.922) 2.338 3.588 ( 0.471 -0.095 -1.591) 1.662 3.714 ( -1.655 0.007 3.478) 3.851 3.843 ( -1.080 -0.098 -1.675) 1.995 3.938 ( 0.090 -0.045 2.827) 2.829 3.964 ( -0.056 -0.220 1.344) 1.363 4.437 ( 1.099 -0.398 4.852) 4.991 4.468 ( -3.568 -0.305 2.792) 4.541 4.813 ( 1.987 -0.498 -0.765) 2.186 4.935 ( 9.133 0.239 -4.214) 10.061 5.508 ( 2.160 0.195 1.905) 2.887 5.595 ( -0.723 -0.530 -1.167) 1.471 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -9.565 -2.190 4.432) 10.767 0.980 ( -3.491 1.832 2.803) 4.838 1.057 ( -9.875 -1.418 -5.422) 11.355 1.065 ( -6.017 -1.084 3.648) 7.120 1.253 ( -6.034 -4.616 5.716) 9.507 1.368 ( -3.513 -0.245 1.678) 3.901 1.382 ( -1.910 -1.469 0.211) 2.419 1.527 ( 1.036 2.505 0.005) 2.711 1.574 ( -2.243 1.010 1.456) 2.859 1.678 ( 1.834 2.180 -0.438) 2.882 1.740 ( -3.047 0.615 1.567) 3.481 1.864 ( -1.772 0.469 4.924) 5.254 1.874 ( -4.581 -1.702 -1.366) 5.074 1.903 ( -9.605 -1.377 2.729) 10.080 1.982 ( -8.097 2.522 -1.186) 8.564 2.232 ( -9.147 1.329 0.491) 9.256 2.289 ( -5.906 0.472 -1.988) 6.250 2.530 ( 1.844 0.332 -14.753) 14.871 2.962 ( -1.555 -0.059 2.040) 2.566 3.056 ( -1.353 0.227 2.317) 2.693 3.109 ( -0.719 0.451 -3.683) 3.779 3.191 ( -1.412 0.280 -3.420) 3.710 3.513 ( 2.469 0.037 0.029) 2.469 3.518 ( 1.591 0.001 -0.148) 1.598 3.574 ( -3.474 -0.216 0.370) 3.500 3.634 ( 3.481 -0.183 -1.049) 3.640 3.726 ( 4.449 0.034 1.494) 4.693 3.810 ( -2.690 -0.825 -2.862) 4.014 3.934 ( -0.306 -0.078 2.765) 2.783 3.953 ( -0.734 -0.393 2.030) 2.194 4.392 ( -4.560 -0.530 4.015) 6.099 4.445 ( -1.133 -1.877 3.169) 3.853 4.869 ( 3.462 -0.565 2.719) 4.438 5.117 ( 9.546 0.502 -5.707) 11.133 5.556 ( 2.861 0.545 1.388) 3.226 5.592 ( 0.259 -1.082 0.301) 1.152 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -6.570 2.734 3.816) 8.075 0.830 ( -9.505 3.106 3.626) 10.636 0.900 ( -7.284 -0.437 -0.008) 7.297 0.991 ( -2.328 -0.242 2.362) 3.325 1.155 ( -7.976 -6.935 6.405) 12.358 1.297 ( -3.310 -1.657 0.698) 3.767 1.326 ( -4.104 -1.407 4.337) 6.134 1.474 ( -6.875 5.812 0.403) 9.011 1.523 ( -4.790 -0.227 -4.293) 6.437 1.625 ( -3.336 -1.009 3.651) 5.048 1.684 ( -5.579 -1.280 0.931) 5.799 1.727 ( -0.393 0.833 -0.705) 1.160 1.767 ( -5.515 -3.379 -0.794) 6.516 1.858 ( -4.779 1.774 -3.001) 5.915 1.910 ( 1.385 0.260 7.660) 7.789 2.054 ( -6.937 1.525 2.112) 7.410 2.164 ( -5.649 2.054 -2.194) 6.398 2.574 ( 3.038 0.860 -14.633) 14.970 2.893 ( -5.086 0.199 1.871) 5.423 3.016 ( -4.792 1.043 -2.396) 5.458 3.062 ( -1.255 0.948 -0.103) 1.576 3.190 ( 0.836 0.208 -5.175) 5.246 3.449 ( -7.443 -0.262 1.045) 7.520 3.515 ( -4.174 -1.016 -2.840) 5.150 3.575 ( 2.580 -0.141 1.996) 3.266 3.701 ( 3.255 0.393 -1.382) 3.558 3.768 ( -0.265 -1.611 2.452) 2.946 3.859 ( 7.266 -0.004 -0.776) 7.307 3.933 ( 0.333 -0.048 2.174) 2.200 3.955 ( 0.911 0.056 0.952) 1.318 4.301 ( -5.070 -0.758 5.467) 7.494 4.403 ( -5.147 -5.047 2.766) 7.721 4.944 ( 3.886 -0.103 5.193) 6.487 5.278 ( 6.943 0.652 -7.850) 10.500 5.602 ( 2.488 -0.439 3.143) 4.032 5.633 ( 3.271 -0.004 0.782) 3.363 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.568 9.562 3.504) 10.199 0.646 ( -6.665 5.254 7.300) 11.195 0.773 ( -5.597 2.000 -0.528) 5.967 0.918 ( -8.085 -0.782 9.367) 12.399 1.012 ( -4.228 2.650 2.527) 5.593 1.242 ( -5.446 -1.630 1.179) 5.805 1.268 ( -0.951 -2.961 1.136) 3.311 1.357 ( -3.902 -1.240 4.226) 5.884 1.404 ( -3.414 -3.258 -0.862) 4.797 1.577 ( -5.642 -3.641 0.832) 6.766 1.634 ( -2.327 -2.342 -0.606) 3.357 1.670 ( -0.162 -1.735 -0.897) 1.960 1.756 ( -3.585 1.437 -2.603) 4.657 1.766 ( -0.265 0.895 -4.006) 4.113 1.889 ( -2.083 -0.267 5.829) 6.196 2.028 ( 3.946 2.573 2.528) 5.346 2.079 ( -1.382 3.140 0.515) 3.469 2.634 ( 3.407 0.964 -15.171) 15.579 2.792 ( -4.490 0.217 1.282) 4.675 2.883 ( -6.782 0.797 -2.978) 7.449 3.054 ( 0.038 0.544 0.658) 0.855 3.172 ( -5.049 -0.186 -7.169) 8.771 3.314 ( -5.728 -0.074 1.695) 5.974 3.385 ( -7.065 -2.251 -1.907) 7.657 3.619 ( 1.755 0.024 2.234) 2.840 3.743 ( 1.511 0.839 -2.492) 3.033 3.824 ( 4.460 -1.752 7.534) 8.929 3.934 ( 0.783 0.123 0.469) 0.921 3.971 ( 2.430 0.313 1.102) 2.687 3.977 ( 1.025 0.232 0.055) 1.052 4.206 ( -5.972 -1.932 6.662) 9.154 4.317 ( -5.376 -7.074 3.900) 9.704 5.007 ( 2.549 0.422 5.949) 6.485 5.365 ( 2.525 0.217 -8.778) 9.137 5.668 ( 3.435 0.051 3.170) 4.674 5.696 ( 3.233 -0.106 1.625) 3.620 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -0.000 11.840 3.926) 12.474 0.540 ( -0.000 8.689 9.599) 12.947 0.671 ( -0.000 3.610 -2.110) 4.181 0.808 ( -0.000 3.622 19.294) 19.631 0.969 ( -0.000 2.066 -7.688) 7.961 1.192 ( 0.000 -3.356 0.081) 3.357 1.273 ( 0.000 -1.360 3.893) 4.124 1.325 ( 0.000 -3.521 6.330) 7.243 1.411 ( 0.000 -3.691 -1.933) 4.166 1.532 ( 0.000 -7.642 1.203) 7.736 1.619 ( 0.000 -1.495 1.070) 1.839 1.691 ( 0.000 -1.114 -3.582) 3.751 1.699 ( -0.000 1.005 -1.713) 1.986 1.761 ( -0.000 1.716 -5.283) 5.554 1.875 ( 0.000 -0.474 4.831) 4.854 2.040 ( -0.000 4.127 -1.867) 4.530 2.107 ( -0.000 1.053 1.549) 1.873 2.672 ( -0.000 0.561 -16.582) 16.592 2.744 ( -0.000 0.174 0.966) 0.981 2.800 ( -0.000 0.181 -1.106) 1.121 3.049 ( -0.000 0.241 0.395) 0.463 3.053 ( -0.000 0.150 0.262) 0.303 3.251 ( -0.000 0.367 1.994) 2.027 3.339 ( 0.000 -0.858 -2.530) 2.672 3.636 ( -0.000 0.133 2.110) 2.114 3.753 ( -0.000 1.108 -2.339) 2.588 3.918 ( 0.000 -2.703 7.080) 7.578 3.941 ( -0.000 0.100 0.571) 0.580 3.973 ( -0.000 0.092 -0.557) 0.565 3.984 ( -0.000 0.247 2.878) 2.889 4.125 ( 0.000 -4.498 10.562) 11.480 4.300 ( 0.000 -5.303 2.881) 6.035 5.030 ( -0.000 0.612 5.929) 5.960 5.387 ( 0.000 -0.034 -8.747) 8.747 5.698 ( -0.000 0.989 2.389) 2.585 5.744 ( 0.000 -1.616 1.701) 2.346 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -9.008 0.000 5.009) 10.307 1.040 ( -2.426 0.000 2.368) 3.390 1.157 ( -3.080 0.000 -0.741) 3.168 1.217 ( -5.640 0.000 -2.344) 6.108 1.305 ( -2.135 0.000 -0.246) 2.149 1.389 ( 0.072 -0.000 -2.921) 2.922 1.406 ( -4.583 0.000 9.296) 10.365 1.595 ( 0.410 -0.000 -1.653) 1.703 1.610 ( -4.265 0.000 6.315) 7.620 1.691 ( -3.621 0.000 0.626) 3.674 1.763 ( 0.867 -0.000 -0.955) 1.290 1.840 ( 1.814 -0.000 2.990) 3.497 1.882 ( 1.921 -0.000 -2.980) 3.546 2.107 ( -8.884 0.000 2.235) 9.161 2.171 ( -7.533 0.000 0.091) 7.533 2.376 ( -2.251 0.000 -0.172) 2.258 2.390 ( -5.572 0.000 -0.723) 5.619 2.505 ( 0.624 -0.000 -16.117) 16.129 2.946 ( 2.626 -0.000 1.760) 3.161 3.071 ( 2.531 -0.000 -2.370) 3.468 3.111 ( -3.264 0.000 2.405) 4.054 3.252 ( -4.476 0.000 -3.033) 5.407 3.476 ( 0.970 -0.000 0.470) 1.078 3.505 ( -0.247 0.000 -1.107) 1.134 3.574 ( 2.101 -0.000 -0.871) 2.274 3.588 ( 0.419 -0.000 -1.611) 1.665 3.714 ( -1.653 0.000 3.472) 3.845 3.842 ( -1.127 0.000 -1.685) 2.027 3.937 ( 0.085 -0.000 2.816) 2.818 3.963 ( -0.119 0.000 1.387) 1.392 4.434 ( 0.967 -0.000 4.828) 4.924 4.467 ( -3.607 0.000 2.755) 4.539 4.810 ( 1.965 -0.000 -0.616) 2.060 4.936 ( 9.165 -0.000 -4.219) 10.090 5.509 ( 2.216 -0.000 1.762) 2.832 5.593 ( -0.803 0.000 -1.153) 1.405 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -8.266 -0.696 4.130) 9.266 0.999 ( -1.946 1.586 2.718) 3.700 1.041 ( -7.678 -1.451 -1.376) 7.934 1.057 ( -9.126 -0.511 -0.552) 9.157 1.222 ( -7.044 -1.554 6.548) 9.742 1.358 ( -4.123 -0.800 -2.148) 4.718 1.380 ( -1.464 0.187 3.685) 3.969 1.552 ( 0.372 2.197 1.832) 2.884 1.572 ( -1.095 -1.160 -0.223) 1.611 1.694 ( 2.235 0.871 -0.395) 2.431 1.749 ( -3.865 0.860 0.453) 3.985 1.857 ( -5.349 -1.193 -2.019) 5.840 1.870 ( 0.269 0.664 6.084) 6.127 1.890 ( -11.284 -1.017 2.900) 11.695 2.000 ( -8.405 0.955 -1.540) 8.598 2.242 ( -9.292 0.487 0.466) 9.316 2.292 ( -5.643 0.158 -1.945) 5.971 2.533 ( 2.001 0.123 -14.598) 14.735 2.962 ( -1.454 -0.024 2.029) 2.496 3.057 ( -1.226 0.083 2.361) 2.662 3.113 ( -0.300 0.181 -3.796) 3.812 3.193 ( -1.466 0.098 -3.387) 3.692 3.513 ( 2.389 0.014 0.002) 2.390 3.518 ( 1.515 0.010 -0.202) 1.529 3.573 ( -3.491 -0.079 0.295) 3.504 3.632 ( 3.700 -0.076 -1.080) 3.855 3.726 ( 4.534 0.025 1.513) 4.780 3.804 ( -3.192 -0.338 -2.651) 4.163 3.933 ( -0.313 -0.029 2.817) 2.835 3.950 ( -0.615 -0.143 2.179) 2.269 4.388 ( -4.599 -0.185 3.930) 6.052 4.432 ( -1.791 -0.699 3.310) 3.828 4.865 ( 3.613 -0.189 3.041) 4.726 5.120 ( 9.591 0.176 -5.751) 11.184 5.562 ( 3.187 0.408 0.907) 3.338 5.583 ( -0.053 -0.600 0.544) 0.811 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -3.197 2.620 1.987) 4.586 0.851 ( -9.760 1.047 -1.024) 9.869 0.902 ( -6.022 0.918 5.466) 8.184 0.991 ( -1.375 0.347 3.529) 3.803 1.090 ( -7.853 -5.744 6.441) 11.668 1.272 ( -4.570 -2.304 -1.759) 5.412 1.326 ( -3.193 0.441 6.709) 7.443 1.507 ( -6.954 0.482 -2.465) 7.394 1.547 ( -7.437 4.988 -1.037) 9.015 1.618 ( -1.598 -0.388 2.049) 2.627 1.670 ( -6.564 -1.790 1.463) 6.959 1.723 ( -8.897 -2.407 0.776) 9.250 1.742 ( 1.590 -0.339 -2.116) 2.668 1.873 ( -4.834 1.092 -2.616) 5.604 1.912 ( 1.338 0.167 7.566) 7.686 2.066 ( -6.710 0.847 2.540) 7.225 2.180 ( -5.177 1.057 -2.571) 5.876 2.580 ( 3.167 0.502 -14.278) 14.634 2.894 ( -5.030 0.110 1.932) 5.389 3.025 ( -4.257 0.618 -2.103) 4.788 3.071 ( -1.658 0.658 -0.557) 1.868 3.191 ( 0.794 0.068 -4.866) 4.931 3.447 ( -7.443 -0.136 0.926) 7.502 3.506 ( -5.151 -0.693 -2.752) 5.881 3.574 ( 2.634 -0.082 1.988) 3.300 3.705 ( 3.449 0.239 -1.593) 3.806 3.755 ( -0.243 -0.954 3.307) 3.451 3.859 ( 7.492 -0.039 -0.634) 7.519 3.933 ( 0.377 -0.045 2.403) 2.433 3.956 ( 1.074 0.030 1.086) 1.527 4.295 ( -4.961 -0.293 5.285) 7.255 4.363 ( -6.322 -2.881 3.630) 7.839 4.943 ( 4.142 -0.029 5.437) 6.835 5.283 ( 6.819 0.331 -7.935) 10.468 5.598 ( 2.309 -0.234 3.145) 3.908 5.633 ( 3.668 0.018 0.527) 3.706 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 1.847 9.129 0.767) 9.345 0.687 ( -5.633 2.838 4.456) 7.723 0.793 ( -4.720 2.172 4.609) 6.945 0.901 ( -7.112 -2.580 10.305) 12.784 1.028 ( -1.375 0.641 1.989) 2.502 1.211 ( -4.127 -3.568 -1.271) 5.602 1.260 ( -2.297 0.788 3.305) 4.102 1.344 ( -6.530 -2.319 4.821) 8.441 1.389 ( -4.091 1.333 -1.089) 4.438 1.538 ( -8.881 -4.190 1.184) 9.891 1.616 ( -1.228 -1.185 0.440) 1.763 1.654 ( 0.589 -1.595 -2.083) 2.689 1.767 ( -1.582 0.814 -3.425) 3.860 1.775 ( -2.259 0.742 -3.887) 4.557 1.887 ( -2.187 -0.128 6.772) 7.117 2.050 ( 3.849 1.754 4.622) 6.265 2.103 ( -1.705 1.685 -1.218) 2.689 2.643 ( 3.259 0.739 -14.573) 14.952 2.794 ( -4.535 0.160 1.322) 4.726 2.890 ( -7.343 0.585 -3.030) 7.965 3.059 ( -0.198 0.413 0.813) 0.933 3.170 ( -5.597 -0.247 -6.216) 8.368 3.313 ( -5.582 -0.103 1.642) 5.820 3.366 ( -6.111 -1.540 -1.224) 6.420 3.619 ( 1.822 0.000 2.361) 2.982 3.750 ( 1.681 0.594 -2.718) 3.251 3.809 ( 4.144 -1.251 8.531) 9.566 3.935 ( 0.759 0.043 0.717) 1.045 3.973 ( 2.535 0.241 1.373) 2.893 3.979 ( 0.933 0.135 0.111) 0.949 4.191 ( -7.431 -1.068 6.768) 10.108 4.260 ( -3.588 -4.353 4.346) 7.121 5.011 ( 2.700 0.310 6.070) 6.650 5.367 ( 2.210 0.027 -8.488) 8.771 5.668 ( 4.002 -0.049 3.247) 5.153 5.697 ( 2.790 0.191 1.014) 2.975 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 9.359 5.550) 10.881 0.621 ( -0.000 7.269 8.009) 10.816 0.702 ( -0.000 2.916 -3.428) 4.501 0.838 ( -0.000 1.976 18.161) 18.269 0.990 ( -0.000 2.028 -6.420) 6.732 1.171 ( 0.000 -0.988 1.223) 1.572 1.260 ( 0.000 -1.139 2.881) 3.098 1.290 ( 0.000 -3.104 6.542) 7.241 1.373 ( 0.000 -3.767 -1.652) 4.114 1.463 ( 0.000 -6.283 2.137) 6.637 1.605 ( 0.000 -1.251 1.413) 1.887 1.679 ( 0.000 -1.261 -4.572) 4.743 1.708 ( -0.000 0.744 -2.128) 2.255 1.776 ( -0.000 1.114 -5.647) 5.756 1.870 ( 0.000 -0.432 6.236) 6.251 2.073 ( -0.000 2.477 -2.626) 3.610 2.115 ( -0.000 0.649 4.022) 4.074 2.678 ( -0.000 0.535 -15.612) 15.621 2.745 ( -0.000 0.151 0.947) 0.959 2.802 ( -0.000 0.155 -1.127) 1.137 3.051 ( -0.000 0.210 0.359) 0.416 3.055 ( -0.000 0.128 0.258) 0.288 3.254 ( -0.000 0.264 2.085) 2.101 3.332 ( 0.000 -0.544 -2.564) 2.621 3.637 ( -0.000 0.082 2.302) 2.304 3.763 ( -0.000 0.928 -2.586) 2.748 3.889 ( 0.000 -2.769 9.967) 10.345 3.942 ( -0.000 0.086 0.581) 0.587 3.974 ( -0.000 0.079 -0.545) 0.551 3.987 ( -0.000 0.199 3.524) 3.530 4.094 ( 0.000 -1.886 9.134) 9.326 4.257 ( 0.000 -3.518 2.282) 4.193 5.036 ( -0.000 0.514 6.045) 6.066 5.386 ( 0.000 -0.230 -8.173) 8.177 5.707 ( -0.000 0.836 1.961) 2.132 5.733 ( 0.000 -0.785 1.628) 1.807 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -1.765 0.000 1.041) 2.049 0.855 ( -9.677 0.000 -3.206) 10.195 0.909 ( -6.097 0.000 8.463) 10.430 0.995 ( 0.730 -0.000 2.827) 2.920 1.056 ( -9.552 0.000 7.503) 12.146 1.260 ( -4.914 0.000 -2.146) 5.363 1.328 ( -2.959 0.000 7.024) 7.622 1.508 ( -8.072 0.000 -2.915) 8.582 1.580 ( -5.624 0.000 -0.615) 5.658 1.618 ( -2.303 0.000 1.287) 2.639 1.654 ( -7.238 0.000 1.122) 7.324 1.708 ( -9.676 0.000 1.511) 9.793 1.743 ( 2.012 -0.000 -2.044) 2.868 1.878 ( -4.800 0.000 -2.307) 5.325 1.913 ( 1.224 -0.000 7.349) 7.451 2.070 ( -6.631 0.000 2.708) 7.163 2.185 ( -5.040 0.000 -2.715) 5.724 2.583 ( 3.217 -0.000 -14.144) 14.505 2.895 ( -5.009 0.000 1.954) 5.376 3.028 ( -4.028 0.000 -1.958) 4.478 3.074 ( -1.840 0.000 -0.796) 2.005 3.191 ( 0.777 -0.000 -4.739) 4.802 3.446 ( -7.438 0.000 0.882) 7.490 3.503 ( -5.544 0.000 -2.697) 6.165 3.573 ( 2.651 -0.000 1.985) 3.312 3.706 ( 3.518 -0.000 -1.704) 3.909 3.750 ( -0.205 0.000 3.655) 3.661 3.859 ( 7.573 -0.000 -0.573) 7.595 3.932 ( 0.395 -0.000 2.487) 2.518 3.956 ( 1.128 -0.000 1.135) 1.600 4.294 ( -4.805 0.000 5.207) 7.085 4.348 ( -6.811 0.000 3.919) 7.858 4.943 ( 4.229 -0.000 5.515) 6.950 5.285 ( 6.767 -0.000 -7.959) 10.447 5.597 ( 2.259 -0.000 3.147) 3.874 5.633 ( 3.805 -0.000 0.439) 3.831 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 2.490 4.445 -1.791) 5.401 0.704 ( -3.456 1.118 1.421) 3.901 0.811 ( -4.758 0.958 7.343) 8.802 0.873 ( -7.839 -2.196 14.644) 16.755 1.029 ( 1.393 -0.160 1.068) 1.763 1.184 ( -3.300 -1.578 -2.163) 4.249 1.274 ( -2.733 1.531 4.406) 5.406 1.317 ( -7.333 -2.339 2.567) 8.113 1.419 ( -5.691 3.283 0.504) 6.589 1.497 ( -10.391 -3.573 1.340) 11.069 1.609 ( -1.439 -0.205 1.414) 2.028 1.641 ( 1.264 -0.751 -3.109) 3.439 1.772 ( 0.564 0.335 -4.143) 4.195 1.779 ( -4.625 0.180 -3.375) 5.728 1.887 ( -2.183 -0.015 7.218) 7.541 2.062 ( 3.860 0.654 6.243) 7.369 2.114 ( -2.009 0.481 -2.537) 3.272 2.648 ( 3.181 0.280 -14.216) 14.570 2.795 ( -4.558 0.059 1.346) 4.753 2.894 ( -7.725 0.215 -3.070) 8.316 3.062 ( -0.348 0.155 0.900) 0.977 3.168 ( -5.899 -0.121 -5.587) 8.126 3.312 ( -5.544 -0.050 1.647) 5.784 3.355 ( -5.366 -0.530 -0.937) 5.473 3.619 ( 1.856 -0.004 2.437) 3.063 3.754 ( 1.782 0.201 -2.822) 3.343 3.800 ( 3.934 -0.434 8.967) 9.801 3.935 ( 0.759 0.006 0.874) 1.158 3.975 ( 2.592 0.090 1.537) 3.014 3.980 ( 0.876 0.043 0.123) 0.885 4.185 ( -8.691 -0.202 6.821) 11.050 4.230 ( -1.934 -1.590 4.345) 5.015 5.013 ( 2.778 0.113 6.133) 6.734 5.367 ( 2.034 -0.011 -8.296) 8.542 5.668 ( 4.208 -0.023 3.264) 5.325 5.699 ( 2.690 0.106 0.738) 2.792 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.000 3.378 5.824) 6.733 0.679 ( -0.000 4.211 7.120) 8.272 0.741 ( -0.000 5.481 -1.251) 5.622 0.840 ( 0.000 -1.747 15.511) 15.609 1.007 ( -0.000 1.319 -5.360) 5.520 1.167 ( 0.000 -0.069 0.920) 0.922 1.252 ( 0.000 -0.493 1.820) 1.886 1.272 ( 0.000 -0.183 7.706) 7.708 1.340 ( 0.000 -2.681 -1.298) 2.979 1.408 ( 0.000 -4.584 2.671) 5.305 1.595 ( 0.000 -0.700 1.650) 1.793 1.668 ( 0.000 -0.894 -5.242) 5.317 1.713 ( -0.000 0.388 -2.407) 2.438 1.782 ( -0.000 0.306 -5.578) 5.587 1.867 ( 0.000 -0.078 7.041) 7.041 2.091 ( -0.000 1.287 -2.574) 2.878 2.119 ( -0.000 0.147 5.587) 5.589 2.682 ( -0.000 0.343 -14.925) 14.929 2.746 ( -0.000 0.088 0.934) 0.938 2.803 ( -0.000 0.089 -1.141) 1.144 3.053 ( -0.000 0.123 0.332) 0.354 3.056 ( -0.000 0.072 0.254) 0.264 3.256 ( -0.000 0.151 2.140) 2.145 3.328 ( 0.000 -0.253 -2.579) 2.592 3.638 ( -0.000 0.031 2.451) 2.451 3.771 ( -0.000 0.511 -2.800) 2.846 3.867 ( 0.000 -1.580 11.306) 11.416 3.943 ( -0.000 0.050 0.588) 0.590 3.974 ( -0.000 0.046 -0.536) 0.537 3.988 ( -0.000 0.099 4.019) 4.020 4.084 ( 0.000 -0.506 7.949) 7.965 4.230 ( 0.000 -1.908 2.028) 2.784 5.040 ( -0.000 0.290 6.122) 6.129 5.384 ( 0.000 -0.184 -7.742) 7.744 5.714 ( -0.000 0.461 2.011) 2.063 5.728 ( 0.000 -0.278 1.260) 1.290 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.000 0.000 4.687) 4.687 0.701 ( -0.000 0.000 6.841) 6.841 0.789 ( -0.000 0.000 -6.301) 6.301 0.814 ( -0.000 0.000 21.788) 21.788 1.014 ( -0.000 0.000 -4.927) 4.927 1.167 ( -0.000 0.000 0.404) 0.404 1.250 ( -0.000 0.000 1.285) 1.285 1.276 ( -0.000 0.000 8.668) 8.668 1.325 ( 0.000 -0.000 -1.077) 1.077 1.382 ( -0.000 0.000 2.593) 2.593 1.592 ( -0.000 0.000 1.733) 1.733 1.663 ( -0.000 0.000 -5.488) 5.488 1.715 ( -0.000 0.000 -2.505) 2.505 1.783 ( -0.000 0.000 -5.429) 5.429 1.867 ( -0.000 0.000 7.272) 7.272 2.098 ( -0.000 0.000 -2.527) 2.527 2.119 ( -0.000 0.000 6.156) 6.156 2.684 ( -0.000 0.000 -14.680) 14.680 2.747 ( -0.000 0.000 0.930) 0.930 2.803 ( -0.000 0.000 -1.146) 1.146 3.053 ( -0.000 0.000 0.323) 0.323 3.056 ( -0.000 0.000 0.253) 0.253 3.257 ( -0.000 0.000 2.155) 2.155 3.326 ( -0.000 0.000 -2.579) 2.579 3.638 ( -0.000 0.000 2.506) 2.506 3.773 ( -0.000 0.000 -2.883) 2.883 3.859 ( -0.000 0.000 11.625) 11.625 3.943 ( -0.000 0.000 0.591) 0.591 3.975 ( -0.000 0.000 -0.532) 0.532 3.989 ( -0.000 0.000 4.203) 4.203 4.081 ( -0.000 0.000 7.601) 7.601 4.220 ( -0.000 0.000 1.953) 1.953 5.042 ( -0.000 0.000 6.149) 6.149 5.383 ( -0.000 0.000 -7.586) 7.586 5.716 ( -0.000 0.000 2.219) 2.219 5.726 ( -0.000 0.000 0.952) 0.952 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 -10.375) 10.375 0.425 ( 0.000 0.000 10.375) 10.375 0.678 ( 0.000 0.000 -13.312) 13.312 0.678 ( 0.000 0.000 13.312) 13.312 1.129 ( 0.000 0.000 -12.257) 12.257 1.129 ( 0.000 0.000 12.257) 12.257 1.402 ( 0.000 0.000 -4.169) 4.169 1.402 ( 0.000 0.000 4.169) 4.169 1.563 ( 0.000 0.000 -10.647) 10.647 1.563 ( 0.000 0.000 10.647) 10.647 1.660 ( 0.000 0.000 -0.679) 0.679 1.660 ( 0.000 0.000 0.679) 0.679 1.753 ( 0.000 0.000 -1.955) 1.955 1.753 ( 0.000 0.000 1.955) 1.955 1.836 ( 0.000 0.000 -3.281) 3.281 1.836 ( 0.000 0.000 3.281) 3.281 2.266 ( 0.000 0.000 -14.243) 14.243 2.266 ( 0.000 0.000 14.243) 14.243 2.768 ( 0.000 0.000 -1.414) 1.414 2.768 ( 0.000 0.000 1.414) 1.414 3.052 ( 0.000 0.000 -0.166) 0.166 3.052 ( 0.000 0.000 0.166) 0.166 3.294 ( 0.000 0.000 -2.927) 2.927 3.294 ( 0.000 0.000 2.927) 2.927 3.682 ( 0.000 0.000 -2.436) 2.436 3.682 ( 0.000 0.000 2.436) 2.436 3.955 ( 0.000 0.000 -0.802) 0.802 3.955 ( 0.000 0.000 0.802) 0.802 3.986 ( 0.000 0.000 -1.042) 1.042 3.986 ( 0.000 0.000 1.042) 1.042 4.373 ( 0.000 0.000 -7.028) 7.028 4.373 ( 0.000 0.000 7.028) 7.028 5.181 ( 0.000 0.000 -8.685) 8.685 5.181 ( 0.000 0.000 8.685) 8.685 5.758 ( 0.000 0.000 -2.988) 2.988 5.758 ( 0.000 0.000 2.988) 2.988 ======================= Grid point 304 (88/129) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 9.848 -0.774 -7.673) 12.508 0.531 ( 9.848 -0.774 7.673) 12.508 0.750 ( 6.142 -1.364 -10.326) 12.092 0.750 ( 6.142 -1.364 10.326) 12.092 1.218 ( 8.233 -0.178 -9.003) 12.201 1.218 ( 8.233 -0.178 9.003) 12.201 1.412 ( 1.340 1.155 -2.329) 2.924 1.412 ( 1.340 1.155 2.329) 2.924 1.559 ( -0.143 -0.029 -8.817) 8.819 1.559 ( -0.143 -0.029 8.817) 8.819 1.688 ( 1.548 -0.005 -1.231) 1.977 1.688 ( 1.548 -0.005 1.231) 1.977 1.774 ( 2.913 4.157 -2.931) 5.862 1.774 ( 2.913 4.157 2.931) 5.862 1.865 ( 3.363 -4.173 -1.687) 5.619 1.865 ( 3.363 -4.173 1.687) 5.619 2.221 ( -3.571 -0.529 -15.130) 15.555 2.221 ( -3.571 -0.529 15.130) 15.555 2.819 ( 4.832 -0.118 -1.656) 5.109 2.819 ( 4.832 -0.118 1.656) 5.109 3.061 ( 0.551 -0.199 -2.112) 2.192 3.061 ( 0.551 -0.199 2.112) 2.192 3.368 ( 6.610 0.243 -2.796) 7.181 3.368 ( 6.610 0.243 2.796) 7.181 3.670 ( -1.249 -0.111 -2.611) 2.896 3.670 ( -1.249 -0.111 2.611) 2.896 3.922 ( -3.327 -0.018 -1.163) 3.524 3.922 ( -3.327 -0.018 1.163) 3.524 3.963 ( -1.698 -0.187 -0.225) 1.723 3.963 ( -1.698 -0.187 0.225) 1.723 4.414 ( 3.559 1.004 -7.677) 8.521 4.414 ( 3.559 1.004 7.677) 8.521 5.157 ( -2.545 -0.195 -8.542) 8.915 5.157 ( -2.545 -0.195 8.542) 8.915 5.724 ( -3.079 0.236 -1.697) 3.523 5.724 ( -3.079 0.236 1.697) 3.523 ======================= Grid point 306 (89/129) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 13.604 1.075 -4.859) 14.486 0.766 ( 13.604 1.075 4.859) 14.486 0.893 ( 7.294 -1.902 -4.735) 8.902 0.893 ( 7.294 -1.902 4.735) 8.902 1.336 ( 1.605 -1.220 -1.430) 2.472 1.336 ( 1.605 -1.220 1.430) 2.472 1.499 ( 7.556 5.927 -3.285) 10.150 1.499 ( 7.556 5.927 3.285) 10.150 1.575 ( 3.824 -0.642 -8.411) 9.261 1.575 ( 3.824 -0.642 8.411) 9.261 1.697 ( -0.086 -3.108 -1.473) 3.441 1.697 ( -0.086 -3.108 1.473) 3.441 1.814 ( 2.862 1.595 -4.720) 5.746 1.814 ( 2.862 1.595 4.720) 5.746 2.020 ( 9.472 -1.675 -0.829) 9.654 2.020 ( 9.472 -1.675 0.829) 9.654 2.168 ( -1.942 -0.806 -13.961) 14.119 2.168 ( -1.942 -0.806 13.961) 14.119 2.932 ( 6.023 -0.311 -2.349) 6.473 2.932 ( 6.023 -0.311 2.349) 6.473 3.072 ( 0.598 -0.473 -3.147) 3.238 3.072 ( 0.598 -0.473 3.147) 3.238 3.491 ( 4.996 0.343 -1.724) 5.296 3.491 ( 4.996 0.343 1.724) 5.296 3.638 ( -1.784 0.050 -3.051) 3.535 3.638 ( -1.784 0.050 3.051) 3.535 3.832 ( -5.244 0.031 -1.164) 5.372 3.832 ( -5.244 0.031 1.164) 5.372 3.952 ( 0.542 -0.187 -0.476) 0.745 3.952 ( 0.542 -0.187 0.476) 0.745 4.472 ( 2.828 1.298 -6.269) 6.999 4.472 ( 2.828 1.298 6.269) 6.999 5.083 ( -5.259 -0.292 -7.676) 9.309 5.083 ( -5.259 -0.292 7.676) 9.309 5.658 ( -3.183 0.395 -0.257) 3.218 5.658 ( -3.183 0.395 0.257) 3.218 ======================= Grid point 308 (90/129) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 8.336 -0.110 -1.776) 8.524 1.001 ( 8.336 -0.110 1.776) 8.524 1.039 ( 9.581 2.860 -4.703) 11.050 1.039 ( 9.581 2.860 4.703) 11.050 1.374 ( 2.630 -3.165 -1.063) 4.251 1.374 ( 2.630 -3.165 1.063) 4.251 1.510 ( -0.248 5.468 -1.655) 5.718 1.510 ( -0.248 5.468 1.655) 5.718 1.619 ( -0.929 -0.502 -1.712) 2.011 1.619 ( -0.929 -0.502 1.712) 2.011 1.821 ( 3.517 -1.722 -4.744) 6.152 1.821 ( 3.517 -1.722 4.744) 6.152 1.902 ( 11.444 -0.600 -3.069) 11.864 1.902 ( 11.444 -0.600 3.069) 11.864 2.120 ( -0.657 -0.517 -16.842) 16.863 2.120 ( -0.657 -0.517 16.842) 16.863 2.221 ( 6.880 -0.828 -2.205) 7.272 2.221 ( 6.880 -0.828 2.205) 7.272 3.023 ( 2.555 -0.047 -3.137) 4.046 3.023 ( 2.555 -0.047 3.137) 4.046 3.102 ( 2.652 -0.415 -3.060) 4.070 3.102 ( 2.652 -0.415 3.060) 4.070 3.516 ( -1.776 0.083 -0.260) 1.797 3.516 ( -1.776 0.083 0.260) 1.797 3.611 ( -1.359 0.281 -1.559) 2.087 3.611 ( -1.359 0.281 1.559) 2.087 3.768 ( -0.377 0.166 -2.525) 2.558 3.768 ( -0.377 0.166 2.525) 2.558 3.973 ( 1.111 0.066 -0.694) 1.311 3.973 ( 1.111 0.066 0.694) 1.311 4.510 ( 1.797 1.095 -3.188) 3.820 4.510 ( 1.797 1.095 3.188) 3.820 4.964 ( -6.988 -0.256 -5.607) 8.963 4.964 ( -6.988 -0.256 5.607) 8.963 5.606 ( -1.971 0.565 -1.801) 2.729 5.606 ( -1.971 0.565 1.801) 2.729 ======================= Grid point 310 (91/129) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.744 0.294 -1.573) 1.765 1.067 ( 0.744 0.294 1.573) 1.765 1.224 ( 9.028 3.803 -4.291) 10.695 1.224 ( 9.028 3.803 4.291) 10.695 1.430 ( -0.555 0.229 -0.717) 0.935 1.430 ( -0.555 0.229 0.717) 0.935 1.524 ( 6.201 0.395 -0.527) 6.236 1.524 ( 6.201 0.395 0.527) 6.236 1.608 ( -0.339 -0.876 -1.735) 1.973 1.608 ( -0.339 -0.876 1.735) 1.973 1.828 ( -1.372 -0.494 -3.768) 4.040 1.828 ( -1.372 -0.494 3.768) 4.040 2.091 ( -0.348 0.212 -16.778) 16.783 2.091 ( -0.348 0.212 16.778) 16.783 2.158 ( 9.970 -0.111 -2.965) 10.402 2.158 ( 9.970 -0.111 2.965) 10.402 2.318 ( 2.462 -1.864 -0.961) 3.234 2.318 ( 2.462 -1.864 0.961) 3.234 3.017 ( -2.691 0.431 -3.097) 4.126 3.017 ( -2.691 0.431 3.097) 4.126 3.182 ( 5.396 0.113 -3.243) 6.296 3.182 ( 5.396 0.113 3.243) 6.296 3.487 ( -0.362 0.003 -0.778) 0.858 3.487 ( -0.362 0.003 0.778) 0.858 3.578 ( -1.607 0.330 -0.068) 1.642 3.578 ( -1.607 0.330 0.068) 1.642 3.791 ( 1.914 0.110 -3.322) 3.836 3.791 ( 1.914 0.110 3.322) 3.836 3.982 ( -0.276 0.188 -0.648) 0.729 3.982 ( -0.276 0.188 0.648) 0.729 4.534 ( 1.280 0.787 -0.250) 1.523 4.534 ( 1.280 0.787 0.250) 1.523 4.830 ( -6.656 -0.172 -2.586) 7.142 4.830 ( -6.656 -0.172 2.586) 7.142 5.575 ( -1.013 0.608 -2.947) 3.175 5.575 ( -1.013 0.608 2.947) 3.175 ======================= Grid point 312 (92/129) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -1.309 -0.532 -1.091) 1.785 1.057 ( -1.309 -0.532 1.091) 1.785 1.301 ( 0.867 2.804 -4.462) 5.340 1.301 ( 0.867 2.804 4.462) 5.340 1.455 ( 4.764 2.163 -0.326) 5.242 1.455 ( 4.764 2.163 0.326) 5.242 1.593 ( -0.555 -0.888 -3.110) 3.282 1.593 ( -0.555 -0.888 3.110) 3.282 1.652 ( 2.700 -0.942 -0.651) 2.933 1.652 ( 2.700 -0.942 0.651) 2.933 1.816 ( 1.480 -0.587 -1.424) 2.136 1.816 ( 1.480 -0.587 1.424) 2.136 2.064 ( -1.652 0.557 -20.422) 20.497 2.064 ( -1.652 0.557 20.422) 20.497 2.264 ( 0.685 0.114 -0.802) 1.061 2.264 ( 0.685 0.114 0.802) 1.061 2.379 ( 3.280 -1.451 -1.418) 3.857 2.379 ( 3.280 -1.451 1.418) 3.857 2.953 ( -2.787 0.279 -2.940) 4.061 2.953 ( -2.787 0.279 2.940) 4.061 3.291 ( 5.346 0.575 -3.648) 6.497 3.291 ( 5.346 0.575 3.648) 6.497 3.496 ( 0.829 0.160 -1.469) 1.695 3.496 ( 0.829 0.160 1.469) 1.695 3.550 ( -1.291 -0.142 -0.839) 1.546 3.550 ( -1.291 -0.142 0.839) 1.546 3.828 ( 1.878 0.090 -3.199) 3.711 3.828 ( 1.878 0.090 3.199) 3.711 3.961 ( -1.593 0.119 -0.171) 1.607 3.961 ( -1.593 0.119 0.171) 1.607 4.553 ( 1.048 0.476 -3.982) 4.146 4.553 ( 1.048 0.476 3.982) 4.146 4.721 ( -4.480 -0.126 -1.632) 4.770 4.721 ( -4.480 -0.126 1.632) 4.770 5.558 ( -0.444 0.405 -3.602) 3.652 5.558 ( -0.444 0.405 3.602) 3.652 ======================= Grid point 314 (93/129) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 -0.000 -1.596) 1.596 1.042 ( 0.000 -0.000 1.596) 1.596 1.296 ( 0.000 -0.000 -4.949) 4.949 1.296 ( 0.000 -0.000 4.949) 4.949 1.516 ( 0.000 -0.000 -0.389) 0.389 1.516 ( 0.000 -0.000 0.389) 0.389 1.582 ( 0.000 -0.000 -0.035) 0.035 1.582 ( 0.000 -0.000 0.035) 0.035 1.658 ( 0.000 -0.000 -1.770) 1.770 1.658 ( 0.000 -0.000 1.770) 1.770 1.862 ( 0.000 -0.000 -2.049) 2.049 1.862 ( 0.000 -0.000 2.049) 2.049 2.038 ( 0.000 -0.000 -21.100) 21.100 2.038 ( 0.000 -0.000 21.100) 21.100 2.260 ( 0.000 -0.000 -0.514) 0.514 2.260 ( 0.000 -0.000 0.514) 0.514 2.416 ( 0.000 -0.000 -1.513) 1.513 2.416 ( 0.000 -0.000 1.513) 1.513 2.925 ( 0.000 -0.000 -3.120) 3.120 2.925 ( 0.000 -0.000 3.120) 3.120 3.349 ( 0.000 -0.000 -3.958) 3.958 3.349 ( 0.000 -0.000 3.958) 3.958 3.505 ( 0.000 -0.000 -0.973) 0.973 3.505 ( 0.000 -0.000 0.973) 0.973 3.533 ( 0.000 -0.000 -1.686) 1.686 3.533 ( 0.000 -0.000 1.686) 1.686 3.852 ( 0.000 -0.000 -3.662) 3.662 3.852 ( 0.000 -0.000 3.662) 3.662 3.938 ( 0.000 -0.000 -0.562) 0.562 3.938 ( 0.000 -0.000 0.562) 0.562 4.565 ( 0.000 -0.000 -7.584) 7.584 4.565 ( 0.000 -0.000 7.584) 7.584 4.674 ( 0.000 -0.000 -5.298) 5.298 4.674 ( 0.000 -0.000 5.298) 5.298 5.553 ( 0.000 -0.000 -3.808) 3.808 5.553 ( 0.000 -0.000 3.808) 3.808 ======================= Grid point 330 (94/129) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 14.055 -0.000 -4.255) 14.685 0.772 ( 14.055 -0.000 4.255) 14.685 0.883 ( 7.682 -0.000 -4.915) 9.120 0.883 ( 7.682 -0.000 4.915) 9.120 1.329 ( 1.521 -0.000 -0.883) 1.759 1.329 ( 1.521 -0.000 0.883) 1.759 1.536 ( 9.507 -0.000 -3.455) 10.115 1.536 ( 9.507 -0.000 3.455) 10.115 1.567 ( 3.601 -0.000 -8.947) 9.645 1.567 ( 3.601 -0.000 8.947) 9.645 1.678 ( -2.255 0.000 -1.438) 2.674 1.678 ( -2.255 0.000 1.438) 2.674 1.822 ( 2.255 -0.000 -4.854) 5.352 1.822 ( 2.255 -0.000 4.854) 5.352 2.011 ( 10.146 -0.000 -1.010) 10.196 2.011 ( 10.146 -0.000 1.010) 10.196 2.164 ( -1.785 0.000 -13.917) 14.031 2.164 ( -1.785 0.000 13.917) 14.031 2.930 ( 6.051 -0.000 -2.292) 6.471 2.930 ( 6.051 -0.000 2.292) 6.471 3.070 ( 0.618 -0.000 -3.165) 3.225 3.070 ( 0.618 -0.000 3.165) 3.225 3.493 ( 4.892 -0.000 -1.751) 5.196 3.493 ( 4.892 -0.000 1.751) 5.196 3.639 ( -1.708 0.000 -3.019) 3.469 3.639 ( -1.708 0.000 3.019) 3.469 3.832 ( -5.215 0.000 -1.039) 5.317 3.832 ( -5.215 0.000 1.039) 5.317 3.952 ( 0.608 -0.000 -0.487) 0.779 3.952 ( 0.608 -0.000 0.487) 0.779 4.479 ( 2.664 -0.000 -6.616) 7.132 4.479 ( 2.664 -0.000 6.616) 7.132 5.082 ( -5.232 0.000 -7.607) 9.233 5.082 ( -5.232 0.000 7.607) 9.233 5.660 ( -3.183 0.000 -0.222) 3.191 5.660 ( -3.183 0.000 0.222) 3.191 ======================= Grid point 332 (95/129) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 6.974 -0.246 -2.754) 7.502 0.998 ( 6.974 -0.246 2.754) 7.502 1.063 ( 12.337 1.482 -4.983) 13.388 1.063 ( 12.337 1.482 4.983) 13.388 1.349 ( 1.535 -1.449 -0.620) 2.200 1.349 ( 1.535 -1.449 0.620) 2.200 1.554 ( -0.406 2.741 -1.905) 3.362 1.554 ( -0.406 2.741 1.905) 3.362 1.614 ( -2.148 -0.427 -0.615) 2.274 1.614 ( -2.148 -0.427 0.615) 2.274 1.804 ( 6.105 -1.230 -6.316) 8.870 1.804 ( 6.105 -1.230 6.316) 8.870 1.899 ( 10.040 -0.070 -3.502) 10.634 1.899 ( 10.040 -0.070 3.502) 10.634 2.116 ( -0.273 -0.212 -16.707) 16.711 2.116 ( -0.273 -0.212 16.707) 16.711 2.216 ( 6.779 -0.267 -2.001) 7.073 2.216 ( 6.779 -0.267 2.001) 7.073 3.022 ( 2.742 -0.019 -3.091) 4.132 3.022 ( 2.742 -0.019 3.091) 4.132 3.099 ( 2.803 -0.154 -3.059) 4.152 3.099 ( 2.803 -0.154 3.059) 4.152 3.517 ( -1.823 0.032 -0.292) 1.847 3.517 ( -1.823 0.032 0.292) 1.847 3.613 ( -1.351 0.101 -1.513) 2.031 3.613 ( -1.351 0.101 1.513) 2.031 3.769 ( -0.382 0.060 -2.634) 2.662 3.769 ( -0.382 0.060 2.634) 2.662 3.973 ( 1.195 0.024 -0.739) 1.405 3.973 ( 1.195 0.024 0.739) 1.405 4.518 ( 1.584 0.400 -3.443) 3.810 4.518 ( 1.584 0.400 3.443) 3.810 4.962 ( -6.934 -0.096 -5.410) 8.795 4.962 ( -6.934 -0.096 5.410) 8.795 5.610 ( -1.975 0.211 -1.897) 2.747 5.610 ( -1.975 0.211 1.897) 2.747 ======================= Grid point 334 (96/129) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.908 0.290 -1.198) 1.531 1.070 ( 0.908 0.290 1.198) 1.531 1.260 ( 8.087 3.006 -4.027) 9.521 1.260 ( 8.087 3.006 4.027) 9.521 1.414 ( 2.700 -2.345 -1.177) 3.765 1.414 ( 2.700 -2.345 1.177) 3.765 1.540 ( 2.677 2.022 -1.395) 3.633 1.540 ( 2.677 2.022 1.395) 3.633 1.603 ( 0.307 -0.348 -1.887) 1.943 1.603 ( 0.307 -0.348 1.887) 1.943 1.822 ( -1.463 -0.646 -3.457) 3.809 1.822 ( -1.463 -0.646 3.457) 3.809 2.093 ( 0.004 0.138 -16.183) 16.183 2.093 ( 0.004 0.138 16.183) 16.183 2.157 ( 10.616 -0.108 -4.087) 11.376 2.157 ( 10.616 -0.108 4.087) 11.376 2.303 ( 1.909 -1.087 -1.122) 2.467 2.303 ( 1.909 -1.087 1.122) 2.467 3.021 ( -2.620 0.241 -3.054) 4.031 3.021 ( -2.620 0.241 3.054) 4.031 3.183 ( 5.658 0.072 -3.195) 6.498 3.183 ( 5.658 0.072 3.195) 6.498 3.487 ( -0.364 0.000 -0.821) 0.899 3.487 ( -0.364 0.000 0.821) 0.899 3.580 ( -1.691 0.185 -0.121) 1.706 3.580 ( -1.691 0.185 0.121) 1.706 3.792 ( 1.888 0.065 -3.363) 3.857 3.792 ( 1.888 0.065 3.363) 3.857 3.983 ( -0.288 0.110 -0.677) 0.744 3.983 ( -0.288 0.110 0.677) 0.744 4.541 ( 1.103 0.450 -0.161) 1.202 4.541 ( 1.103 0.450 0.161) 1.202 4.829 ( -6.615 -0.099 -2.244) 6.986 4.829 ( -6.615 -0.099 2.244) 6.986 5.580 ( -1.081 0.354 -3.093) 3.295 5.580 ( -1.081 0.354 3.093) 3.295 ======================= Grid point 336 (97/129) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -1.734 -0.262 -1.340) 2.207 1.053 ( -1.734 -0.262 1.340) 2.207 1.328 ( 0.772 2.467 -3.885) 4.666 1.328 ( 0.772 2.467 3.885) 4.666 1.470 ( 4.018 0.869 -0.792) 4.186 1.470 ( 4.018 0.869 0.792) 4.186 1.583 ( -0.294 -0.943 -3.361) 3.503 1.583 ( -0.294 -0.943 3.361) 3.503 1.649 ( 2.621 0.144 -0.762) 2.733 1.649 ( 2.621 0.144 0.762) 2.733 1.809 ( 1.673 -0.706 -1.086) 2.116 1.809 ( 1.673 -0.706 1.086) 2.116 2.069 ( -1.686 0.438 -20.096) 20.172 2.069 ( -1.686 0.438 20.096) 20.172 2.264 ( -0.088 -0.210 -0.890) 0.919 2.264 ( -0.088 -0.210 0.890) 0.919 2.367 ( 4.578 -0.869 -1.228) 4.819 2.367 ( 4.578 -0.869 1.228) 4.819 2.955 ( -2.969 0.214 -2.836) 4.111 2.955 ( -2.969 0.214 2.836) 4.111 3.296 ( 5.354 0.410 -3.674) 6.506 3.296 ( 5.354 0.410 3.674) 6.506 3.498 ( 0.954 0.120 -1.621) 1.885 3.498 ( 0.954 0.120 1.621) 1.885 3.549 ( -1.586 -0.112 -0.721) 1.746 3.549 ( -1.586 -0.112 0.721) 1.746 3.828 ( 1.865 0.068 -3.212) 3.715 3.828 ( 1.865 0.068 3.212) 3.715 3.962 ( -1.648 0.089 -0.157) 1.657 3.962 ( -1.648 0.089 0.157) 1.657 4.557 ( 0.867 0.339 -4.170) 4.273 4.557 ( 0.867 0.339 4.170) 4.273 4.720 ( -4.451 -0.084 -1.973) 4.869 4.720 ( -4.451 -0.084 1.973) 4.869 5.562 ( -0.607 0.297 -3.707) 3.768 5.562 ( -0.607 0.297 3.707) 3.768 ======================= Grid point 338 (98/129) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.347 -0.679 -1.476) 1.662 1.038 ( 0.347 -0.679 1.476) 1.662 1.307 ( -1.194 2.052 -4.883) 5.430 1.307 ( -1.194 2.052 4.883) 5.430 1.508 ( -2.281 -1.591 -0.391) 2.809 1.508 ( -2.281 -1.591 0.391) 2.809 1.582 ( 0.930 -0.002 -0.587) 1.100 1.582 ( 0.930 -0.002 0.587) 1.100 1.658 ( 0.682 0.016 -1.709) 1.840 1.658 ( 0.682 0.016 1.709) 1.840 1.863 ( 0.570 0.308 -1.853) 1.963 1.863 ( 0.570 0.308 1.853) 1.963 2.038 ( -0.482 -0.007 -21.250) 21.255 2.038 ( -0.482 -0.007 21.250) 21.255 2.257 ( 0.165 -0.409 -0.440) 0.623 2.257 ( 0.165 -0.409 0.440) 0.623 2.418 ( 0.533 0.348 -1.513) 1.641 2.418 ( 0.533 0.348 1.513) 1.641 2.925 ( -0.086 -0.006 -3.128) 3.129 2.925 ( -0.086 -0.006 3.128) 3.129 3.349 ( -0.553 -0.068 -3.951) 3.990 3.349 ( -0.553 -0.068 3.951) 3.990 3.506 ( -0.338 0.075 -0.998) 1.056 3.506 ( -0.338 0.075 0.998) 1.056 3.533 ( 0.516 -0.032 -1.760) 1.834 3.533 ( 0.516 -0.032 1.760) 1.834 3.852 ( -0.067 0.009 -3.662) 3.663 3.852 ( -0.067 0.009 3.662) 3.663 3.938 ( -0.061 -0.006 -0.561) 0.565 3.938 ( -0.061 -0.006 0.561) 0.565 4.565 ( -0.297 -0.024 -7.567) 7.573 4.565 ( -0.297 -0.024 7.567) 7.573 4.674 ( 0.114 0.026 -5.279) 5.281 4.674 ( 0.114 0.026 5.279) 5.281 5.553 ( -0.220 -0.000 -3.807) 3.814 5.553 ( -0.220 -0.000 3.807) 3.814 ======================= Grid point 340 (99/129) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 1.412 0.601 -0.733) 1.701 1.063 ( 1.412 0.601 0.733) 1.701 1.277 ( -1.970 -1.811 -5.123) 5.780 1.277 ( -1.970 -1.811 5.123) 5.780 1.427 ( -5.521 -3.351 -1.211) 6.571 1.427 ( -5.521 -3.351 1.211) 6.571 1.598 ( 0.252 0.205 -2.504) 2.525 1.598 ( 0.252 0.205 2.504) 2.525 1.670 ( -1.211 2.414 -1.124) 2.926 1.670 ( -1.211 2.414 1.124) 2.926 1.820 ( -1.914 0.071 -1.668) 2.540 1.820 ( -1.914 0.071 1.668) 2.540 2.059 ( 1.625 -0.516 -20.839) 20.908 2.059 ( 1.625 -0.516 20.839) 20.908 2.261 ( -1.275 -0.476 -0.607) 1.490 2.261 ( -1.275 -0.476 0.607) 1.490 2.395 ( -2.124 1.662 -1.568) 3.119 2.395 ( -2.124 1.662 1.568) 3.119 2.950 ( 2.576 -0.265 -3.059) 4.008 2.950 ( 2.576 -0.265 3.059) 4.008 3.285 ( -5.307 -0.595 -3.608) 6.445 3.285 ( -5.307 -0.595 3.608) 6.445 3.494 ( -0.739 -0.157 -1.289) 1.494 3.494 ( -0.739 -0.157 1.289) 1.494 3.551 ( 0.983 0.130 -0.968) 1.385 3.551 ( 0.983 0.130 0.968) 1.385 3.827 ( -1.894 -0.087 -3.181) 3.704 3.827 ( -1.894 -0.087 3.181) 3.704 3.960 ( 1.535 -0.115 -0.177) 1.550 3.960 ( 1.535 -0.115 0.177) 1.550 4.548 ( -1.253 -0.491 -3.780) 4.013 4.548 ( -1.253 -0.491 3.780) 4.013 4.722 ( 4.505 0.139 -1.230) 4.672 4.722 ( 4.505 0.139 1.230) 4.672 5.554 ( 0.257 -0.404 -3.473) 3.506 5.554 ( 0.257 -0.404 3.473) 3.506 ======================= Grid point 342 (100/129) ======================= q-point: (-0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.989 0.073 -1.526) 1.819 1.066 ( -0.989 0.073 1.526) 1.819 1.187 ( -9.358 -3.700 -4.278) 10.935 1.187 ( -9.358 -3.700 4.278) 10.935 1.406 ( 1.381 -3.786 -1.180) 4.199 1.406 ( 1.381 -3.786 1.180) 4.199 1.534 ( -6.859 1.788 -1.060) 7.166 1.534 ( -6.859 1.788 1.060) 7.166 1.623 ( 0.180 2.106 -1.822) 2.791 1.623 ( 0.180 2.106 1.822) 2.791 1.830 ( 1.217 -0.228 -4.108) 4.291 1.830 ( 1.217 -0.228 4.108) 4.291 2.089 ( 0.839 -0.187 -17.532) 17.553 2.089 ( 0.839 -0.187 17.532) 17.553 2.159 ( -9.227 -0.008 -1.546) 9.356 2.159 ( -9.227 -0.008 1.546) 9.356 2.338 ( -3.056 2.118 -0.719) 3.788 2.338 ( -3.056 2.118 0.719) 3.788 3.012 ( 2.770 -0.522 -3.138) 4.218 3.012 ( 2.770 -0.522 3.138) 4.218 3.181 ( -5.035 -0.110 -3.295) 6.018 3.181 ( -5.035 -0.110 3.295) 6.018 3.487 ( 0.375 -0.007 -0.713) 0.806 3.487 ( 0.375 -0.007 0.713) 0.806 3.574 ( 1.485 -0.398 -0.074) 1.540 3.574 ( 1.485 -0.398 0.074) 1.540 3.790 ( -1.951 -0.121 -3.260) 3.801 3.790 ( -1.951 -0.121 3.260) 3.801 3.980 ( 0.258 -0.212 -0.604) 0.690 3.980 ( 0.258 -0.212 0.604) 0.690 4.526 ( -1.521 -0.922 -0.307) 1.805 4.526 ( -1.521 -0.922 0.307) 1.805 4.832 ( 6.707 0.200 -2.988) 7.345 4.832 ( 6.707 0.200 2.988) 7.345 5.568 ( 0.925 -0.694 -2.722) 2.958 5.568 ( 0.925 -0.694 2.722) 2.958 ======================= Grid point 344 (101/129) ======================= q-point: (-0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -12.145 -3.449 -4.681) 13.465 0.985 ( -12.145 -3.449 4.681) 13.465 1.026 ( -4.007 0.561 -3.284) 5.211 1.026 ( -4.007 0.561 3.284) 5.211 1.401 ( -4.480 1.168 -0.429) 4.649 1.401 ( -4.480 1.168 0.429) 4.649 1.458 ( 0.517 -3.743 -2.380) 4.465 1.458 ( 0.517 -3.743 2.380) 4.465 1.625 ( 0.191 0.788 -2.460) 2.590 1.625 ( 0.191 0.788 2.460) 2.590 1.830 ( -1.794 -0.005 -4.075) 4.452 1.830 ( -1.794 -0.005 4.075) 4.452 1.913 ( -12.448 1.562 -1.760) 12.669 1.913 ( -12.448 1.562 1.760) 12.669 2.126 ( 1.221 0.551 -16.879) 16.932 2.126 ( 1.221 0.551 16.879) 16.932 2.232 ( -6.930 1.349 -2.434) 7.468 2.232 ( -6.930 1.349 2.434) 7.468 3.023 ( -2.217 0.055 -3.222) 3.912 3.023 ( -2.217 0.055 3.222) 3.912 3.107 ( -2.403 0.550 -3.053) 3.924 3.107 ( -2.403 0.550 3.053) 3.924 3.516 ( 1.695 -0.099 -0.209) 1.711 3.516 ( 1.695 -0.099 0.209) 1.711 3.608 ( 1.369 -0.402 -1.632) 2.168 3.608 ( 1.369 -0.402 1.632) 2.168 3.766 ( 0.362 -0.233 -2.318) 2.357 3.766 ( 0.362 -0.233 2.318) 2.357 3.972 ( -0.968 -0.090 -0.616) 1.151 3.972 ( -0.968 -0.090 0.616) 1.151 4.497 ( -2.161 -1.500 -2.741) 3.799 4.497 ( -2.161 -1.500 2.741) 3.799 4.967 ( 7.075 0.340 -5.921) 9.232 4.967 ( 7.075 0.340 5.921) 9.232 5.599 ( 1.976 -0.745 -1.604) 2.651 5.599 ( 1.976 -0.745 1.604) 2.651 ======================= Grid point 346 (102/129) ======================= q-point: (-0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -12.365 -1.218 -5.731) 13.683 0.754 ( -12.365 -1.218 5.731) 13.683 0.918 ( -6.257 2.912 -4.310) 8.137 0.918 ( -6.257 2.912 4.310) 8.137 1.349 ( -1.521 0.770 -1.960) 2.598 1.349 ( -1.521 0.770 1.960) 2.598 1.436 ( -6.807 -5.748 -4.423) 9.946 1.436 ( -6.807 -5.748 4.423) 9.946 1.579 ( -3.411 0.411 -8.455) 9.126 1.579 ( -3.411 0.411 8.455) 9.126 1.728 ( -2.442 2.944 -2.143) 4.384 1.728 ( -2.442 2.944 2.143) 4.384 1.792 ( -4.130 -2.720 -4.315) 6.563 1.792 ( -4.130 -2.720 4.315) 6.563 2.042 ( -8.114 2.567 -0.808) 8.549 2.042 ( -8.114 2.567 0.808) 8.549 2.179 ( 2.337 1.424 -14.134) 14.396 2.179 ( 2.337 1.424 14.134) 14.396 2.936 ( -5.946 0.547 -2.514) 6.479 2.936 ( -5.946 0.547 2.514) 6.479 3.079 ( -0.538 0.812 -3.095) 3.244 3.079 ( -0.538 0.812 3.095) 3.244 3.486 ( -5.279 -0.606 -1.640) 5.561 3.486 ( -5.279 -0.606 1.640) 5.561 3.638 ( 1.995 -0.084 -3.137) 3.719 3.638 ( 1.995 -0.084 3.137) 3.719 3.831 ( 5.322 -0.068 -1.468) 5.521 3.831 ( 5.322 -0.068 1.468) 5.521 3.955 ( -0.367 0.310 -0.450) 0.658 3.955 ( -0.367 0.310 0.450) 0.658 4.454 ( -3.258 -2.214 -5.339) 6.635 4.454 ( -3.258 -2.214 5.339) 6.635 5.087 ( 5.327 0.480 -7.847) 9.496 5.087 ( 5.327 0.480 7.847) 9.496 5.653 ( 3.205 -0.619 -0.333) 3.282 5.653 ( 3.205 -0.619 0.333) 3.282 ======================= Grid point 348 (103/129) ======================= q-point: (-0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -8.184 2.289 -7.223) 11.153 0.546 ( -8.184 2.289 7.223) 11.153 0.775 ( -6.136 3.648 -9.316) 11.736 0.775 ( -6.136 3.648 9.316) 11.736 1.220 ( -8.496 0.281 -7.835) 11.560 1.220 ( -8.496 0.281 7.835) 11.560 1.390 ( -0.307 -2.956 -3.247) 4.402 1.390 ( -0.307 -2.956 3.247) 4.402 1.560 ( 0.180 0.118 -8.958) 8.961 1.560 ( 0.180 0.118 8.958) 8.961 1.687 ( -2.126 -0.572 -1.705) 2.785 1.687 ( -2.126 -0.572 1.705) 2.785 1.725 ( -4.345 -4.730 -2.517) 6.899 1.725 ( -4.345 -4.730 2.517) 6.899 1.915 ( -2.281 5.124 -1.614) 5.836 1.915 ( -2.281 5.124 1.614) 5.836 2.231 ( 3.497 1.518 -15.172) 15.643 2.231 ( 3.497 1.518 15.172) 15.643 2.821 ( -4.943 0.325 -1.749) 5.253 2.821 ( -4.943 0.325 1.749) 5.253 3.065 ( -0.707 0.544 -2.107) 2.288 3.065 ( -0.707 0.544 2.107) 2.288 3.364 ( -6.482 -0.651 -2.526) 6.987 3.364 ( -6.482 -0.651 2.526) 6.987 3.672 ( 1.354 0.300 -2.708) 3.042 3.672 ( 1.354 0.300 2.708) 3.042 3.922 ( 3.350 0.053 -1.330) 3.605 3.922 ( 3.350 0.053 1.330) 3.605 3.966 ( 1.721 0.476 -0.258) 1.804 3.966 ( 1.721 0.476 0.258) 1.804 4.395 ( -3.832 -2.656 -6.584) 8.067 4.395 ( -3.832 -2.656 6.584) 8.067 5.161 ( 2.569 0.502 -8.580) 8.971 5.161 ( 2.569 0.502 8.580) 8.971 5.720 ( 3.037 -0.548 -1.417) 3.396 5.720 ( 3.037 -0.548 1.417) 3.396 ======================= Grid point 350 (104/129) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.000 3.852 -9.482) 10.234 0.445 ( -0.000 3.852 9.482) 10.234 0.690 ( -0.000 2.342 -12.883) 13.094 0.690 ( -0.000 2.342 12.883) 13.094 1.131 ( -0.000 0.277 -11.395) 11.398 1.131 ( -0.000 0.277 11.395) 11.398 1.396 ( 0.000 -1.221 -4.045) 4.225 1.396 ( 0.000 -1.221 4.045) 4.225 1.563 ( -0.000 0.036 -10.627) 10.627 1.563 ( -0.000 0.036 10.627) 10.627 1.659 ( 0.000 -0.128 -0.877) 0.887 1.659 ( 0.000 -0.128 0.877) 0.887 1.710 ( 0.000 -6.326 -0.547) 6.350 1.710 ( 0.000 -6.326 0.547) 6.350 1.875 ( -0.000 5.589 -2.286) 6.039 1.875 ( -0.000 5.589 2.286) 6.039 2.270 ( -0.000 0.811 -14.411) 14.433 2.270 ( -0.000 0.811 14.411) 14.433 2.768 ( -0.000 0.073 -1.415) 1.416 2.768 ( -0.000 0.073 1.415) 1.416 3.053 ( -0.000 0.084 -0.161) 0.182 3.053 ( -0.000 0.084 0.161) 0.182 3.293 ( 0.000 -0.139 -2.769) 2.772 3.293 ( 0.000 -0.139 2.769) 2.772 3.683 ( -0.000 0.323 -2.499) 2.520 3.683 ( -0.000 0.323 2.499) 2.520 3.955 ( -0.000 0.056 -0.801) 0.803 3.955 ( -0.000 0.056 0.801) 0.803 3.987 ( -0.000 0.355 -1.071) 1.129 3.987 ( -0.000 0.355 1.071) 1.129 4.362 ( 0.000 -2.215 -6.458) 6.828 4.362 ( 0.000 -2.215 6.458) 6.828 5.183 ( -0.000 0.392 -8.685) 8.693 5.183 ( -0.000 0.392 8.685) 8.693 5.756 ( 0.000 -0.502 -2.718) 2.764 5.756 ( 0.000 -0.502 2.718) 2.764 ======================= Grid point 356 (105/129) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.035 -0.000 -0.913) 1.381 1.072 ( 1.035 -0.000 0.913) 1.381 1.277 ( 7.430 -0.000 -3.860) 8.373 1.277 ( 7.430 -0.000 3.860) 8.373 1.400 ( 3.986 -0.000 -1.167) 4.153 1.400 ( 3.986 -0.000 1.167) 4.153 1.551 ( 1.191 -0.000 -1.050) 1.588 1.551 ( 1.191 -0.000 1.050) 1.588 1.601 ( 0.887 -0.000 -1.651) 1.875 1.601 ( 0.887 -0.000 1.651) 1.875 1.818 ( -1.483 0.000 -3.346) 3.660 1.818 ( -1.483 0.000 3.346) 3.660 2.094 ( 0.134 -0.000 -15.958) 15.959 2.094 ( 0.134 -0.000 15.958) 15.959 2.157 ( 10.876 -0.000 -4.523) 11.780 2.157 ( 10.876 -0.000 4.523) 11.780 2.297 ( 1.675 -0.000 -1.171) 2.044 2.297 ( 1.675 -0.000 1.171) 2.044 3.022 ( -2.591 0.000 -3.035) 3.990 3.022 ( -2.591 0.000 3.035) 3.990 3.183 ( 5.754 -0.000 -3.175) 6.572 3.183 ( 5.754 -0.000 3.175) 6.572 3.487 ( -0.367 0.000 -0.837) 0.914 3.487 ( -0.367 0.000 0.837) 0.914 3.581 ( -1.721 0.000 -0.142) 1.727 3.581 ( -1.721 0.000 0.142) 1.727 3.793 ( 1.878 -0.000 -3.378) 3.865 3.793 ( 1.878 -0.000 3.378) 3.865 3.984 ( -0.292 0.000 -0.688) 0.747 3.984 ( -0.292 0.000 0.688) 0.747 4.543 ( 1.038 -0.000 -0.093) 1.042 4.543 ( 1.038 -0.000 0.093) 1.042 4.828 ( -6.599 0.000 -2.104) 6.926 4.828 ( -6.599 0.000 2.104) 6.926 5.581 ( -1.107 0.000 -3.143) 3.332 5.581 ( -1.107 0.000 3.143) 3.332 ======================= Grid point 358 (106/129) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -2.144 -0.063 -1.435) 2.581 1.052 ( -2.144 -0.063 1.435) 2.581 1.346 ( 1.103 0.981 -3.498) 3.797 1.346 ( 1.103 0.981 3.498) 3.797 1.474 ( 3.643 0.153 -1.322) 3.879 1.474 ( 3.643 0.153 1.322) 3.879 1.576 ( -0.160 -0.336 -3.380) 3.400 1.576 ( -0.160 -0.336 3.380) 3.400 1.652 ( 2.003 0.177 -0.953) 2.225 1.652 ( 2.003 0.177 0.953) 2.225 1.804 ( 2.089 -0.320 -0.754) 2.243 1.804 ( 2.089 -0.320 0.754) 2.243 2.073 ( -1.709 0.168 -19.954) 20.027 2.073 ( -1.709 0.168 19.954) 20.027 2.261 ( -0.607 -0.147 -0.787) 1.004 2.261 ( -0.607 -0.147 0.787) 1.004 2.362 ( 5.412 -0.270 -1.037) 5.517 2.362 ( 5.412 -0.270 1.037) 5.517 2.957 ( -3.075 0.080 -2.774) 4.142 2.957 ( -3.075 0.080 2.774) 4.142 3.298 ( 5.349 0.148 -3.685) 6.497 3.298 ( 5.349 0.148 3.685) 6.497 3.498 ( 1.051 0.045 -1.708) 2.006 3.498 ( 1.051 0.045 1.708) 2.006 3.548 ( -1.772 -0.043 -0.650) 1.888 3.548 ( -1.772 -0.043 0.650) 1.888 3.829 ( 1.858 0.026 -3.219) 3.717 3.829 ( 1.858 0.026 3.219) 3.717 3.963 ( -1.681 0.033 -0.146) 1.687 3.963 ( -1.681 0.033 0.146) 1.687 4.560 ( 0.761 0.122 -4.284) 4.353 4.560 ( 0.761 0.122 4.284) 4.353 4.719 ( -4.431 -0.029 -2.170) 4.934 4.719 ( -4.431 -0.029 2.170) 4.934 5.564 ( -0.702 0.109 -3.764) 3.831 5.564 ( -0.702 0.109 3.764) 3.831 ======================= Grid point 360 (107/129) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.463 -0.621 -1.161) 1.395 1.031 ( 0.463 -0.621 1.161) 1.395 1.331 ( -1.662 2.430 -4.646) 5.500 1.331 ( -1.662 2.430 4.646) 5.500 1.488 ( -4.086 -2.067 -0.755) 4.641 1.488 ( -4.086 -2.067 0.755) 4.641 1.583 ( 1.441 0.064 -1.175) 1.860 1.583 ( 1.441 0.064 1.175) 1.860 1.658 ( 1.292 0.005 -1.590) 2.049 1.658 ( 1.292 0.005 1.590) 2.049 1.867 ( 0.919 0.292 -1.347) 1.656 1.867 ( 0.919 0.292 1.347) 1.656 2.038 ( -0.843 -0.007 -21.561) 21.577 2.038 ( -0.843 -0.007 21.561) 21.577 2.253 ( 0.294 -0.390 -0.432) 0.652 2.253 ( 0.294 -0.390 0.432) 0.652 2.422 ( 0.919 0.330 -1.502) 1.792 2.422 ( 0.919 0.330 1.502) 1.792 2.925 ( -0.150 -0.006 -3.144) 3.147 2.925 ( -0.150 -0.006 3.144) 3.147 3.348 ( -0.955 -0.067 -3.937) 4.052 3.348 ( -0.955 -0.067 3.937) 4.052 3.507 ( -0.625 0.076 -1.058) 1.231 3.507 ( -0.625 0.076 1.058) 1.231 3.533 ( 0.929 -0.034 -1.913) 2.127 3.533 ( 0.929 -0.034 1.913) 2.127 3.852 ( -0.117 0.009 -3.663) 3.664 3.852 ( -0.117 0.009 3.663) 3.664 3.938 ( -0.105 -0.006 -0.559) 0.569 3.938 ( -0.105 -0.006 0.559) 0.569 4.565 ( -0.513 -0.024 -7.533) 7.550 4.565 ( -0.513 -0.024 7.533) 7.550 4.674 ( 0.197 0.026 -5.244) 5.247 4.674 ( 0.197 0.026 5.244) 5.247 5.553 ( -0.380 -0.000 -3.807) 3.826 5.553 ( -0.380 -0.000 3.807) 3.826 ======================= Grid point 362 (108/129) ======================= q-point: (-0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 2.194 0.310 -0.927) 2.402 1.068 ( 2.194 0.310 0.927) 2.402 1.268 ( -4.062 -0.005 -5.824) 7.101 1.268 ( -4.062 -0.005 5.824) 7.101 1.391 ( -5.726 -3.665 -1.946) 7.071 1.391 ( -5.726 -3.665 1.946) 7.071 1.598 ( -0.146 -0.058 -2.090) 2.096 1.598 ( -0.146 -0.058 2.090) 2.096 1.696 ( 0.975 2.635 -1.737) 3.303 1.696 ( 0.975 2.635 1.737) 3.303 1.817 ( -3.039 -0.497 -1.580) 3.461 1.817 ( -3.039 -0.497 1.580) 3.461 2.054 ( 1.619 -0.353 -21.164) 21.228 2.054 ( 1.619 -0.353 21.164) 21.228 2.256 ( -1.539 -0.524 -0.695) 1.768 2.256 ( -1.539 -0.524 0.695) 1.768 2.410 ( -1.407 1.300 -1.680) 2.548 2.410 ( -1.407 1.300 1.680) 2.548 2.948 ( 2.396 -0.186 -3.161) 3.971 2.948 ( 2.396 -0.186 3.161) 3.971 3.279 ( -5.250 -0.449 -3.564) 6.362 3.279 ( -5.250 -0.449 3.564) 6.362 3.493 ( -0.700 -0.113 -1.124) 1.329 3.493 ( -0.700 -0.113 1.124) 1.329 3.553 ( 0.737 0.089 -1.074) 1.305 3.553 ( 0.737 0.089 1.074) 1.305 3.826 ( -1.910 -0.062 -3.164) 3.696 3.826 ( -1.910 -0.062 3.164) 3.696 3.959 ( 1.489 -0.082 -0.173) 1.501 3.959 ( 1.489 -0.082 0.173) 1.501 4.544 ( -1.428 -0.368 -3.618) 3.907 4.544 ( -1.428 -0.368 3.618) 3.907 4.724 ( 4.521 0.109 -0.853) 4.602 4.724 ( 4.521 0.109 0.853) 4.602 5.551 ( 0.096 -0.295 -3.353) 3.367 5.551 ( 0.096 -0.295 3.353) 3.367 ======================= Grid point 364 (109/129) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -2.009 0.643 -0.974) 2.323 1.069 ( -2.009 0.643 0.974) 2.323 1.152 ( -8.773 -3.151 -3.649) 10.011 1.152 ( -8.773 -3.151 3.649) 10.011 1.366 ( 0.784 -3.919 -2.005) 4.471 1.366 ( 0.784 -3.919 2.005) 4.471 1.549 ( -5.345 1.065 -1.972) 5.796 1.549 ( -5.345 1.065 1.972) 5.796 1.650 ( -0.999 3.224 -1.997) 3.922 1.650 ( -0.999 3.224 1.997) 3.922 1.823 ( 1.147 -0.998 -4.270) 4.533 1.823 ( 1.147 -0.998 4.270) 4.533 2.088 ( 1.353 -0.104 -18.187) 18.238 2.088 ( 1.353 -0.104 18.187) 18.238 2.158 ( -8.620 -0.132 -0.255) 8.625 2.158 ( -8.620 -0.132 0.255) 8.625 2.358 ( -3.513 1.803 -0.495) 3.979 2.358 ( -3.513 1.803 0.495) 3.979 3.007 ( 2.827 -0.476 -3.158) 4.265 3.007 ( 2.827 -0.476 3.158) 4.265 3.180 ( -4.671 -0.077 -3.332) 5.738 3.180 ( -4.671 -0.077 3.332) 5.738 3.487 ( 0.407 -0.007 -0.640) 0.759 3.487 ( 0.407 -0.007 0.640) 0.759 3.570 ( 1.352 -0.361 -0.175) 1.410 3.570 ( 1.352 -0.361 0.175) 1.410 3.789 ( -1.987 -0.101 -3.192) 3.762 3.789 ( -1.987 -0.101 3.192) 3.762 3.978 ( 0.237 -0.179 -0.553) 0.628 3.978 ( 0.237 -0.179 0.553) 0.628 4.517 ( -1.762 -0.809 -0.337) 1.968 4.517 ( -1.762 -0.809 0.337) 1.968 4.834 ( 6.754 0.174 -3.339) 7.536 4.834 ( 6.754 0.174 3.339) 7.536 5.561 ( 0.842 -0.595 -2.462) 2.669 5.561 ( 0.842 -0.595 2.462) 2.669 ======================= Grid point 366 (110/129) ======================= q-point: (-0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -11.123 -3.613 -6.233) 13.252 0.948 ( -11.123 -3.613 6.233) 13.252 1.037 ( -3.380 1.361 -3.750) 5.229 1.037 ( -3.380 1.361 3.750) 5.229 1.374 ( -3.976 -4.811 -1.714) 6.472 1.374 ( -3.976 -4.811 1.714) 6.472 1.459 ( -1.025 2.208 -2.844) 3.744 1.459 ( -1.025 2.208 2.844) 3.744 1.636 ( -0.280 1.383 -2.458) 2.834 1.636 ( -0.280 1.383 2.458) 2.834 1.823 ( -2.237 -1.360 -4.148) 4.905 1.823 ( -2.237 -1.360 4.148) 4.905 1.930 ( -11.965 1.655 -1.345) 12.154 1.930 ( -11.965 1.655 1.345) 12.154 2.130 ( 1.712 0.391 -16.714) 16.806 2.130 ( 1.712 0.391 16.714) 16.806 2.247 ( -6.810 1.553 -2.586) 7.448 2.247 ( -6.810 1.553 2.586) 7.448 3.024 ( -1.801 0.045 -3.338) 3.793 3.024 ( -1.801 0.045 3.338) 3.793 3.113 ( -2.138 0.530 -3.036) 3.751 3.113 ( -2.138 0.530 3.036) 3.751 3.515 ( 1.601 -0.078 -0.160) 1.611 3.515 ( 1.601 -0.078 0.160) 1.611 3.604 ( 1.375 -0.429 -1.704) 2.231 3.604 ( 1.375 -0.429 1.704) 2.231 3.763 ( 0.338 -0.239 -2.047) 2.089 3.763 ( 0.338 -0.239 2.047) 2.089 3.971 ( -0.808 -0.091 -0.526) 0.968 3.971 ( -0.808 -0.091 0.526) 0.968 4.481 ( -2.569 -1.503 -2.214) 3.710 4.481 ( -2.569 -1.503 2.214) 3.710 4.970 ( 7.167 0.328 -6.248) 9.514 4.970 ( 7.167 0.328 6.248) 9.514 5.591 ( 2.000 -0.716 -1.311) 2.496 5.591 ( 2.000 -0.716 1.311) 2.496 ======================= Grid point 368 (111/129) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -10.527 -0.766 -6.064) 12.173 0.744 ( -10.527 -0.766 6.064) 12.173 0.949 ( -4.945 3.243 -3.864) 7.064 0.949 ( -4.945 3.243 3.864) 7.064 1.326 ( -2.701 -5.460 -0.697) 6.132 1.326 ( -2.701 -5.460 0.697) 6.132 1.412 ( -5.594 1.063 -4.287) 7.127 1.412 ( -5.594 1.063 4.287) 7.127 1.584 ( -3.464 0.669 -8.104) 8.839 1.584 ( -3.464 0.669 8.104) 8.839 1.748 ( -4.226 -0.415 -2.742) 5.054 1.748 ( -4.226 -0.415 2.742) 5.054 1.767 ( -5.064 -0.939 -1.301) 5.312 1.767 ( -5.064 -0.939 1.301) 5.312 2.068 ( -6.898 2.476 -1.974) 7.590 2.068 ( -6.898 2.476 1.974) 7.590 2.195 ( 2.768 1.739 -14.463) 14.828 2.195 ( 2.768 1.739 14.463) 14.828 2.942 ( -5.838 0.647 -2.766) 6.492 2.942 ( -5.838 0.647 2.766) 6.492 3.088 ( -0.439 0.927 -3.009) 3.179 3.088 ( -0.439 0.927 3.009) 3.179 3.479 ( -5.673 -0.723 -1.495) 5.911 3.479 ( -5.673 -0.723 1.495) 5.911 3.637 ( 2.289 -0.099 -3.249) 3.975 3.637 ( 2.289 -0.099 3.249) 3.975 3.830 ( 5.425 -0.096 -1.834) 5.727 3.830 ( 5.425 -0.096 1.834) 5.727 3.958 ( -0.148 0.333 -0.432) 0.566 3.958 ( -0.148 0.333 0.432) 0.566 4.430 ( -3.797 -2.501 -4.102) 6.124 4.430 ( -3.797 -2.501 4.102) 6.124 5.092 ( 5.403 0.516 -8.045) 9.705 5.092 ( 5.403 0.516 8.045) 9.705 5.646 ( 3.279 -0.619 -0.409) 3.362 5.646 ( 3.279 -0.619 0.409) 3.362 ======================= Grid point 370 (112/129) ======================= q-point: (-0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -5.667 3.515 -6.084) 9.027 0.575 ( -5.667 3.515 6.084) 9.027 0.819 ( -5.938 4.945 -7.795) 10.976 0.819 ( -5.938 4.945 7.795) 10.976 1.220 ( -8.353 -0.680 -6.261) 10.461 1.220 ( -8.353 -0.680 6.261) 10.461 1.359 ( 0.510 -3.017 -3.898) 4.956 1.359 ( 0.510 -3.017 3.898) 4.956 1.561 ( 0.139 0.160 -9.087) 9.090 1.561 ( 0.139 0.160 9.087) 9.090 1.661 ( -4.862 -4.500 -3.553) 7.517 1.661 ( -4.862 -4.500 3.553) 7.517 1.700 ( -3.261 -0.439 -1.387) 3.571 1.700 ( -3.261 -0.439 1.387) 3.571 1.962 ( -1.897 4.176 -2.377) 5.166 1.962 ( -1.897 4.176 2.377) 5.166 2.250 ( 3.489 2.196 -15.160) 15.711 2.250 ( 3.489 2.196 15.160) 15.711 2.825 ( -5.139 0.449 -1.906) 5.500 2.825 ( -5.139 0.449 1.906) 5.500 3.072 ( -0.987 0.744 -2.088) 2.426 3.072 ( -0.987 0.744 2.088) 2.426 3.356 ( -6.227 -0.860 -2.059) 6.615 3.356 ( -6.227 -0.860 2.059) 6.615 3.675 ( 1.526 0.398 -2.876) 3.280 3.675 ( 1.526 0.398 2.876) 3.280 3.923 ( 3.401 0.076 -1.620) 3.768 3.923 ( 3.401 0.076 1.620) 3.768 3.972 ( 1.741 0.571 -0.269) 1.852 3.972 ( 1.741 0.571 0.269) 1.852 4.364 ( -4.229 -3.420 -4.888) 7.313 4.364 ( -4.229 -3.420 4.888) 7.313 5.167 ( 2.602 0.622 -8.604) 9.010 5.167 ( 2.602 0.622 8.604) 9.010 5.714 ( 3.019 -0.544 -1.019) 3.232 5.714 ( 3.019 -0.544 1.019) 3.232 ======================= Grid point 372 (113/129) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -0.000 6.323 -7.288) 9.648 0.497 ( -0.000 6.323 7.288) 9.648 0.723 ( -0.000 4.125 -11.762) 12.465 0.723 ( -0.000 4.125 11.762) 12.465 1.134 ( -0.000 0.406 -9.226) 9.235 1.134 ( -0.000 0.406 9.226) 9.235 1.379 ( 0.000 -2.255 -3.714) 4.345 1.379 ( 0.000 -2.255 3.714) 4.345 1.562 ( 0.000 -0.483 -11.174) 11.184 1.562 ( 0.000 -0.483 11.174) 11.184 1.647 ( 0.000 -5.913 -2.081) 6.269 1.647 ( 0.000 -5.913 2.081) 6.269 1.657 ( 0.000 -0.238 -1.391) 1.412 1.657 ( 0.000 -0.238 1.391) 1.412 1.928 ( -0.000 4.848 -2.634) 5.518 1.928 ( -0.000 4.848 2.634) 5.518 2.283 ( -0.000 1.716 -14.679) 14.779 2.283 ( -0.000 1.716 14.679) 14.779 2.769 ( -0.000 0.127 -1.416) 1.422 2.769 ( -0.000 0.127 1.416) 1.422 3.054 ( -0.000 0.145 -0.146) 0.206 3.054 ( -0.000 0.145 0.146) 0.206 3.291 ( 0.000 -0.192 -2.367) 2.375 3.291 ( 0.000 -0.192 2.367) 2.375 3.688 ( -0.000 0.541 -2.666) 2.721 3.688 ( -0.000 0.541 2.666) 2.721 3.956 ( -0.000 0.098 -0.800) 0.806 3.956 ( -0.000 0.098 0.800) 0.806 3.992 ( -0.000 0.554 -1.204) 1.325 3.992 ( -0.000 0.554 1.204) 1.325 4.332 ( 0.000 -3.582 -5.222) 6.332 4.332 ( 0.000 -3.582 5.222) 6.332 5.188 ( -0.000 0.619 -8.652) 8.674 5.188 ( -0.000 0.619 8.652) 8.674 5.750 ( 0.000 -0.635 -2.084) 2.178 5.750 ( 0.000 -0.635 2.084) 2.178 ======================= Grid point 382 (114/129) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.466 -0.000 -0.948) 1.056 1.028 ( 0.466 -0.000 0.948) 1.056 1.345 ( -1.564 0.000 -4.412) 4.681 1.345 ( -1.564 0.000 4.412) 4.681 1.476 ( -4.929 0.000 -0.576) 4.962 1.476 ( -4.929 0.000 0.576) 4.962 1.583 ( 1.565 -0.000 -1.414) 2.109 1.583 ( 1.565 -0.000 1.414) 2.109 1.658 ( 1.554 -0.000 -1.531) 2.182 1.658 ( 1.554 -0.000 1.531) 2.182 1.868 ( 1.024 -0.000 -0.976) 1.414 1.868 ( 1.024 -0.000 0.976) 1.414 2.038 ( -0.979 0.000 -21.722) 21.744 2.038 ( -0.979 0.000 21.722) 21.744 2.251 ( 0.344 -0.000 -0.502) 0.609 2.251 ( 0.344 -0.000 0.502) 0.609 2.424 ( 1.060 -0.000 -1.492) 1.830 2.424 ( 1.060 -0.000 1.492) 1.830 2.925 ( -0.174 0.000 -3.151) 3.156 2.925 ( -0.174 0.000 3.151) 3.156 3.348 ( -1.101 0.000 -3.930) 4.081 3.348 ( -1.101 0.000 3.930) 4.081 3.507 ( -0.746 0.000 -1.093) 1.323 3.507 ( -0.746 0.000 1.093) 1.323 3.533 ( 1.096 -0.000 -1.993) 2.274 3.533 ( 1.096 -0.000 1.993) 2.274 3.853 ( -0.135 0.000 -3.663) 3.665 3.853 ( -0.135 0.000 3.663) 3.665 3.938 ( -0.121 0.000 -0.558) 0.571 3.938 ( -0.121 0.000 0.558) 0.571 4.565 ( -0.592 0.000 -7.516) 7.539 4.565 ( -0.592 0.000 7.516) 7.539 4.674 ( 0.226 -0.000 -5.226) 5.231 4.674 ( 0.226 -0.000 5.226) 5.231 5.553 ( -0.439 0.000 -3.807) 3.832 5.553 ( -0.439 0.000 3.807) 3.832 ======================= Grid point 384 (115/129) ======================= q-point: (-0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 2.950 0.045 -1.367) 3.252 1.070 ( 2.950 0.045 1.367) 3.252 1.273 ( -6.208 0.728 -6.472) 8.997 1.273 ( -6.208 0.728 6.472) 8.997 1.361 ( -5.166 -2.001 -2.097) 5.924 1.361 ( -5.166 -2.001 2.097) 5.924 1.598 ( -0.317 -0.039 -1.940) 1.966 1.598 ( -0.317 -0.039 1.940) 1.966 1.717 ( 2.941 1.239 -2.192) 3.872 1.717 ( 2.941 1.239 2.192) 3.872 1.812 ( -4.487 -0.422 -0.976) 4.611 1.812 ( -4.487 -0.422 0.976) 4.611 2.052 ( 1.623 -0.124 -21.311) 21.373 2.052 ( 1.623 -0.124 21.311) 21.373 2.252 ( -1.612 -0.223 -0.864) 1.842 2.252 ( -1.612 -0.223 0.864) 1.842 2.419 ( -1.091 0.488 -1.734) 2.106 2.419 ( -1.091 0.488 1.734) 2.106 2.946 ( 2.293 -0.066 -3.220) 3.954 2.946 ( 2.293 -0.066 3.220) 3.954 3.276 ( -5.207 -0.167 -3.535) 6.296 3.276 ( -5.207 -0.167 3.535) 6.296 3.492 ( -0.692 -0.041 -1.023) 1.236 3.492 ( -0.692 -0.041 1.023) 1.236 3.553 ( 0.602 0.031 -1.133) 1.283 3.553 ( 0.602 0.031 1.133) 1.283 3.826 ( -1.919 -0.023 -3.153) 3.691 3.826 ( -1.919 -0.023 3.153) 3.691 3.958 ( 1.464 -0.029 -0.166) 1.474 3.958 ( 1.464 -0.029 0.166) 1.474 4.541 ( -1.528 -0.136 -3.530) 3.849 4.541 ( -1.528 -0.136 3.530) 3.849 4.724 ( 4.528 0.041 -0.595) 4.567 4.724 ( 4.528 0.041 0.595) 4.567 5.549 ( 0.004 -0.108 -3.280) 3.282 5.549 ( 0.004 -0.108 3.280) 3.282 ======================= Grid point 386 (116/129) ======================= q-point: (-0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -3.993 1.026 -2.567) 4.857 1.078 ( -3.993 1.026 2.567) 4.857 1.125 ( -7.115 -2.219 -2.687) 7.922 1.125 ( -7.115 -2.219 2.687) 7.922 1.334 ( 0.478 -2.402 -2.490) 3.492 1.334 ( 0.478 -2.402 2.490) 3.492 1.556 ( -4.259 0.374 -2.369) 4.888 1.556 ( -4.259 0.374 2.369) 4.888 1.681 ( -2.269 2.651 -1.591) 3.835 1.681 ( -2.269 2.651 1.591) 3.835 1.812 ( 1.377 -1.195 -4.114) 4.500 1.812 ( 1.377 -1.195 4.114) 4.500 2.087 ( 1.749 -0.032 -18.585) 18.667 2.087 ( 1.749 -0.032 18.585) 18.667 2.157 ( -8.252 -0.132 -0.803) 8.292 2.157 ( -8.252 -0.132 0.803) 8.292 2.372 ( -3.781 1.027 -0.362) 3.935 2.372 ( -3.781 1.027 0.362) 3.935 3.003 ( 2.853 -0.285 -3.159) 4.266 3.003 ( 2.853 -0.285 3.159) 4.266 3.179 ( -4.401 -0.036 -3.350) 5.531 3.179 ( -4.401 -0.036 3.350) 5.531 3.487 ( 0.446 -0.004 -0.579) 0.731 3.487 ( 0.446 -0.004 0.579) 0.731 3.567 ( 1.245 -0.216 -0.266) 1.292 3.567 ( 1.245 -0.216 0.266) 1.292 3.788 ( -2.013 -0.057 -3.139) 3.729 3.788 ( -2.013 -0.057 3.139) 3.729 3.976 ( 0.221 -0.102 -0.510) 0.565 3.976 ( 0.221 -0.102 0.510) 0.565 4.510 ( -1.938 -0.472 -0.354) 2.026 4.510 ( -1.938 -0.472 0.354) 2.026 4.835 ( 6.786 0.101 -3.573) 7.669 4.835 ( 6.786 0.101 3.573) 7.669 5.557 ( 0.785 -0.341 -2.242) 2.399 5.557 ( 0.785 -0.341 2.242) 2.399 ======================= Grid point 388 (117/129) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -10.249 -2.496 -6.591) 12.438 0.917 ( -10.249 -2.496 6.591) 12.438 1.050 ( -2.953 1.183 -3.179) 4.497 1.050 ( -2.953 1.183 3.179) 4.497 1.330 ( -3.819 -3.766 -2.260) 5.820 1.330 ( -3.819 -3.766 2.260) 5.820 1.479 ( -1.690 1.624 -3.268) 4.022 1.479 ( -1.690 1.624 3.268) 4.022 1.652 ( -0.545 1.705 -2.479) 3.057 1.652 ( -0.545 1.705 2.479) 3.057 1.807 ( -3.157 -1.687 -3.955) 5.334 1.807 ( -3.157 -1.687 3.955) 5.334 1.944 ( -11.410 1.086 -2.217) 11.674 1.944 ( -11.410 1.086 2.217) 11.674 2.133 ( 2.032 0.204 -16.508) 16.634 2.133 ( 2.032 0.204 16.508) 16.634 2.261 ( -6.599 1.234 -2.677) 7.227 2.261 ( -6.599 1.234 2.677) 7.227 3.024 ( -1.414 0.026 -3.457) 3.735 3.024 ( -1.414 0.026 3.457) 3.735 3.117 ( -1.930 0.374 -3.015) 3.599 3.117 ( -1.930 0.374 3.015) 3.599 3.514 ( 1.518 -0.040 -0.127) 1.524 3.514 ( 1.518 -0.040 0.127) 1.524 3.600 ( 1.374 -0.335 -1.750) 2.250 3.600 ( 1.374 -0.335 1.750) 2.250 3.761 ( 0.314 -0.177 -1.779) 1.815 3.761 ( 0.314 -0.177 1.779) 1.815 3.970 ( -0.673 -0.068 -0.445) 0.810 3.970 ( -0.673 -0.068 0.445) 0.810 4.468 ( -2.912 -1.102 -1.744) 3.569 4.468 ( -2.912 -1.102 1.744) 3.569 4.973 ( 7.239 0.233 -6.507) 9.736 4.973 ( 7.239 0.233 6.507) 9.736 5.585 ( 2.037 -0.505 -0.962) 2.309 5.585 ( 2.037 -0.505 0.962) 2.309 ======================= Grid point 390 (118/129) ======================= q-point: (-0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -8.480 -0.209 -5.732) 10.238 0.739 ( -8.480 -0.209 5.732) 10.238 0.980 ( -3.626 3.020 -3.425) 5.831 0.980 ( -3.626 3.020 3.425) 5.831 1.266 ( -4.114 -5.941 -2.807) 7.752 1.266 ( -4.114 -5.941 2.807) 7.752 1.433 ( -4.367 2.336 -3.736) 6.204 1.433 ( -4.367 2.336 3.736) 6.204 1.594 ( -4.058 1.373 -7.115) 8.305 1.594 ( -4.058 1.373 7.115) 8.305 1.718 ( -5.776 -3.807 -3.288) 7.659 1.718 ( -5.776 -3.807 3.288) 7.659 1.776 ( -5.161 1.313 -3.263) 6.245 1.776 ( -5.161 1.313 3.263) 6.245 2.089 ( -6.004 1.748 -3.476) 7.154 2.089 ( -6.004 1.748 3.476) 7.154 2.212 ( 3.033 1.617 -14.839) 15.232 2.212 ( 3.033 1.617 14.839) 15.232 2.948 ( -5.730 0.578 -3.053) 6.518 2.948 ( -5.730 0.578 3.053) 6.518 3.097 ( -0.317 0.793 -2.902) 3.025 3.097 ( -0.317 0.793 2.902) 3.025 3.472 ( -6.075 -0.653 -1.306) 6.248 3.472 ( -6.075 -0.653 1.306) 6.248 3.636 ( 2.587 -0.092 -3.350) 4.233 3.636 ( 2.587 -0.092 3.350) 4.233 3.829 ( 5.522 -0.094 -2.162) 5.931 3.829 ( 5.522 -0.094 2.162) 5.931 3.961 ( 0.050 0.267 -0.431) 0.509 3.961 ( 0.050 0.267 0.431) 0.509 4.407 ( -4.280 -2.115 -2.879) 5.575 4.407 ( -4.280 -2.115 2.879) 5.575 5.097 ( 5.464 0.415 -8.209) 9.870 5.097 ( 5.464 0.415 8.209) 9.870 5.641 ( 3.398 -0.459 -0.471) 3.461 5.641 ( 3.398 -0.459 0.471) 3.461 ======================= Grid point 392 (119/129) ======================= q-point: (-0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -3.163 3.998 -4.291) 6.664 0.613 ( -3.163 3.998 4.291) 6.664 0.870 ( -5.557 5.207 -6.349) 9.915 0.870 ( -5.557 5.207 6.349) 9.915 1.201 ( -6.067 -3.089 -4.991) 8.442 1.201 ( -6.067 -3.089 4.991) 8.442 1.338 ( -1.147 -0.864 -3.753) 4.019 1.338 ( -1.147 -0.864 3.753) 4.019 1.562 ( -0.242 -0.057 -9.651) 9.655 1.562 ( -0.242 -0.057 9.651) 9.655 1.615 ( -5.548 -4.277 -2.546) 7.454 1.615 ( -5.548 -4.277 2.546) 7.454 1.700 ( -3.412 0.126 -1.537) 3.744 1.700 ( -3.412 0.126 1.537) 3.744 1.997 ( -1.848 2.945 -3.378) 4.847 1.997 ( -1.848 2.945 3.378) 4.847 2.273 ( 3.600 2.268 -15.129) 15.716 2.273 ( 3.600 2.268 15.129) 15.716 2.830 ( -5.372 0.454 -2.082) 5.780 2.830 ( -5.372 0.454 2.082) 5.780 3.079 ( -1.326 0.743 -2.050) 2.552 3.079 ( -1.326 0.743 2.050) 2.552 3.347 ( -5.877 -0.827 -1.524) 6.127 3.347 ( -5.877 -0.827 1.524) 6.127 3.679 ( 1.709 0.374 -3.068) 3.532 3.679 ( 1.709 0.374 3.068) 3.532 3.924 ( 3.474 0.074 -1.957) 3.988 3.924 ( 3.474 0.074 1.957) 3.988 3.977 ( 1.737 0.484 -0.271) 1.823 3.977 ( 1.737 0.484 0.271) 1.823 4.331 ( -4.574 -3.182 -3.189) 6.420 4.331 ( -4.574 -3.182 3.189) 6.420 5.173 ( 2.629 0.556 -8.576) 8.987 5.173 ( 2.629 0.556 8.576) 8.987 5.710 ( 3.065 -0.340 -0.673) 3.156 5.710 ( 3.065 -0.340 0.673) 3.156 ======================= Grid point 394 (120/129) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.000 7.071 -4.612) 8.442 0.565 ( -0.000 7.071 4.612) 8.442 0.769 ( -0.000 4.963 -10.338) 11.467 0.769 ( -0.000 4.963 10.338) 11.467 1.138 ( -0.000 0.246 -6.878) 6.883 1.138 ( -0.000 0.246 6.878) 6.883 1.353 ( 0.000 -2.902 -3.253) 4.359 1.353 ( 0.000 -2.902 3.253) 4.359 1.547 ( 0.000 -3.015 -11.673) 12.056 1.547 ( 0.000 -3.015 11.673) 12.056 1.603 ( 0.000 -2.587 -5.028) 5.654 1.603 ( 0.000 -2.587 5.028) 5.654 1.655 ( 0.000 -0.298 -2.040) 2.062 1.655 ( 0.000 -0.298 2.040) 2.062 1.970 ( -0.000 3.446 -3.463) 4.885 1.970 ( -0.000 3.446 3.463) 4.885 2.303 ( -0.000 2.308 -14.732) 14.912 2.303 ( -0.000 2.308 14.732) 14.912 2.771 ( -0.000 0.148 -1.418) 1.426 2.771 ( -0.000 0.148 1.418) 1.426 3.056 ( -0.000 0.166 -0.125) 0.208 3.056 ( -0.000 0.166 0.125) 0.208 3.289 ( 0.000 -0.144 -1.893) 1.899 3.289 ( 0.000 -0.144 1.893) 1.899 3.694 ( -0.000 0.584 -2.885) 2.944 3.694 ( -0.000 0.584 2.885) 2.944 3.957 ( -0.000 0.112 -0.798) 0.806 3.957 ( -0.000 0.112 0.798) 0.806 3.998 ( -0.000 0.540 -1.513) 1.607 3.998 ( -0.000 0.540 1.513) 1.607 4.295 ( 0.000 -3.750 -4.192) 5.625 4.295 ( 0.000 -3.750 4.192) 5.625 5.195 ( -0.000 0.634 -8.546) 8.569 5.195 ( -0.000 0.634 8.546) 8.569 5.744 ( 0.000 -0.426 -1.393) 1.457 5.744 ( 0.000 -0.426 1.393) 1.457 ======================= Grid point 408 (121/129) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -6.027 0.000 -6.004) 8.507 1.085 ( -6.027 0.000 6.004) 8.507 1.112 ( -5.211 0.000 -4.468) 6.864 1.112 ( -5.211 0.000 4.468) 6.864 1.321 ( 0.404 -0.000 -2.630) 2.661 1.321 ( 0.404 -0.000 2.630) 2.661 1.557 ( -3.928 0.000 -2.481) 4.646 1.557 ( -3.928 0.000 2.481) 4.646 1.696 ( -2.920 0.000 -0.460) 2.956 1.696 ( -2.920 0.000 0.460) 2.956 1.804 ( 1.682 -0.000 -3.841) 4.193 1.804 ( 1.682 -0.000 3.841) 4.193 2.087 ( 1.900 -0.000 -18.710) 18.806 2.087 ( 1.900 -0.000 18.710) 18.806 2.156 ( -8.133 0.000 -1.148) 8.213 2.156 ( -8.133 0.000 1.148) 8.213 2.377 ( -3.868 0.000 -0.323) 3.882 2.377 ( -3.868 0.000 0.323) 3.882 3.002 ( 2.859 -0.000 -3.156) 4.258 3.002 ( 2.859 -0.000 3.156) 4.258 3.179 ( -4.302 0.000 -3.354) 5.455 3.179 ( -4.302 0.000 3.354) 5.455 3.487 ( 0.464 -0.000 -0.554) 0.722 3.487 ( 0.464 -0.000 0.554) 0.722 3.566 ( 1.204 -0.000 -0.303) 1.242 3.566 ( 1.204 -0.000 0.303) 1.242 3.788 ( -2.023 0.000 -3.118) 3.717 3.788 ( -2.023 0.000 3.118) 3.717 3.976 ( 0.214 -0.000 -0.493) 0.538 3.976 ( 0.214 -0.000 0.493) 0.538 4.508 ( -2.002 0.000 -0.361) 2.034 4.508 ( -2.002 0.000 0.361) 2.034 4.836 ( 6.797 -0.000 -3.654) 7.717 4.836 ( 6.797 -0.000 3.654) 7.717 5.555 ( 0.765 -0.000 -2.153) 2.285 5.555 ( 0.765 -0.000 2.153) 2.285 ======================= Grid point 412 (122/129) ======================= q-point: (-0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -9.788 -0.886 -6.703) 11.897 0.900 ( -9.788 -0.886 6.703) 11.897 1.059 ( -2.682 0.481 -2.015) 3.389 1.059 ( -2.682 0.481 2.015) 3.389 1.304 ( -3.923 -1.393 -2.366) 4.789 1.304 ( -3.923 -1.393 2.366) 4.789 1.490 ( -1.776 0.528 -3.810) 4.237 1.490 ( -1.776 0.528 3.810) 4.237 1.666 ( -0.538 0.877 -2.798) 2.982 1.666 ( -0.538 0.877 2.798) 2.982 1.793 ( -3.864 -0.839 -3.427) 5.232 1.793 ( -3.864 -0.839 3.427) 5.232 1.951 ( -11.147 0.366 -2.783) 11.494 1.951 ( -11.147 0.366 2.783) 11.494 2.135 ( 2.185 0.061 -16.398) 16.543 2.135 ( 2.185 0.061 16.398) 16.543 2.270 ( -6.450 0.467 -2.717) 7.015 2.270 ( -6.450 0.467 2.717) 7.015 3.024 ( -1.177 0.008 -3.535) 3.726 3.024 ( -1.177 0.008 3.535) 3.726 3.120 ( -1.822 0.134 -2.999) 3.512 3.120 ( -1.822 0.134 2.999) 3.512 3.514 ( 1.469 -0.010 -0.115) 1.473 3.514 ( 1.469 -0.010 0.115) 1.473 3.597 ( 1.370 -0.128 -1.767) 2.240 3.597 ( 1.370 -0.128 1.767) 2.240 3.760 ( 0.299 -0.065 -1.606) 1.634 3.760 ( 0.299 -0.065 1.606) 1.634 3.970 ( -0.597 -0.025 -0.396) 0.717 3.970 ( -0.597 -0.025 0.396) 0.717 4.461 ( -3.105 -0.404 -1.461) 3.455 4.461 ( -3.105 -0.404 1.461) 3.455 4.975 ( 7.277 0.084 -6.648) 9.857 4.975 ( 7.277 0.084 6.648) 9.857 5.582 ( 2.065 -0.181 -0.668) 2.178 5.582 ( 2.065 -0.181 0.668) 2.178 ======================= Grid point 414 (123/129) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -6.828 0.071 -5.100) 8.523 0.739 ( -6.828 0.071 5.100) 8.523 1.006 ( -2.429 2.051 -2.637) 4.130 1.006 ( -2.429 2.051 2.637) 4.130 1.216 ( -5.114 -3.766 -3.643) 7.322 1.216 ( -5.114 -3.766 3.643) 7.322 1.452 ( -3.622 1.402 -2.949) 4.877 1.452 ( -3.622 1.402 2.949) 4.877 1.613 ( -5.038 2.398 -5.206) 7.631 1.613 ( -5.038 2.398 5.206) 7.631 1.680 ( -6.098 -3.821 -2.287) 7.551 1.680 ( -6.098 -3.821 2.287) 7.551 1.787 ( -5.551 0.690 -3.972) 6.861 1.787 ( -5.551 0.690 3.972) 6.861 2.102 ( -5.428 0.855 -4.563) 7.143 2.102 ( -5.428 0.855 4.563) 7.143 2.226 ( 3.117 0.983 -15.100) 15.450 2.226 ( 3.117 0.983 15.100) 15.450 2.953 ( -5.652 0.343 -3.289) 6.548 2.953 ( -5.652 0.343 3.289) 6.548 3.103 ( -0.211 0.453 -2.805) 2.850 3.103 ( -0.211 0.453 2.805) 2.850 3.467 ( -6.376 -0.391 -1.130) 6.488 3.467 ( -6.376 -0.391 1.130) 6.488 3.635 ( 2.807 -0.058 -3.413) 4.419 3.635 ( 2.807 -0.058 3.413) 4.419 3.828 ( 5.590 -0.057 -2.384) 6.078 3.828 ( 5.590 -0.057 2.384) 6.078 3.963 ( 0.182 0.144 -0.440) 0.497 3.963 ( 0.182 0.144 0.440) 0.497 4.390 ( -4.596 -1.198 -1.942) 5.131 4.390 ( -4.596 -1.198 1.942) 5.131 5.100 ( 5.500 0.227 -8.311) 9.968 5.100 ( 5.500 0.227 8.311) 9.968 5.637 ( 3.511 -0.234 -0.515) 3.556 5.637 ( 3.511 -0.234 0.515) 3.556 ======================= Grid point 416 (124/129) ======================= q-point: (-0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -1.225 3.309 -2.310) 4.217 0.651 ( -1.225 3.309 2.310) 4.217 0.919 ( -5.257 4.451 -5.637) 8.901 0.919 ( -5.257 4.451 5.637) 8.901 1.163 ( -2.933 -4.152 -4.367) 6.702 1.163 ( -2.933 -4.152 4.367) 6.702 1.339 ( -4.012 0.683 -2.992) 5.051 1.339 ( -4.012 0.683 2.992) 5.051 1.556 ( -3.131 -1.389 -9.312) 9.922 1.556 ( -3.131 -1.389 9.312) 9.922 1.582 ( -2.973 -1.905 -3.701) 5.115 1.582 ( -2.973 -1.905 3.701) 5.115 1.701 ( -3.795 0.115 -2.106) 4.342 1.701 ( -3.795 0.115 2.106) 4.342 2.020 ( -1.874 1.741 -4.259) 4.968 2.020 ( -1.874 1.741 4.259) 4.968 2.293 ( 3.740 1.672 -15.174) 15.717 2.293 ( 3.740 1.672 15.174) 15.717 2.834 ( -5.581 0.335 -2.232) 6.020 2.834 ( -5.581 0.335 2.232) 6.020 3.086 ( -1.637 0.543 -2.000) 2.641 3.086 ( -1.637 0.543 2.000) 2.641 3.340 ( -5.518 -0.586 -1.068) 5.651 3.340 ( -5.518 -0.586 1.068) 5.651 3.683 ( 1.851 0.252 -3.230) 3.731 3.683 ( 1.851 0.252 3.230) 3.731 3.924 ( 3.546 0.051 -2.253) 4.201 3.924 ( 3.546 0.051 2.253) 4.201 3.981 ( 1.708 0.300 -0.300) 1.760 3.981 ( 1.708 0.300 0.300) 1.760 4.303 ( -4.781 -2.177 -1.825) 5.561 4.303 ( -4.781 -2.177 1.825) 5.561 5.177 ( 2.646 0.370 -8.514) 8.924 5.177 ( 2.646 0.370 8.514) 8.924 5.707 ( 3.149 -0.137 -0.476) 3.188 5.707 ( 3.149 -0.137 0.476) 3.188 ======================= Grid point 418 (125/129) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.000 6.200 -2.109) 6.549 0.632 ( -0.000 6.200 2.109) 6.549 0.817 ( -0.000 4.605 -9.014) 10.122 0.817 ( -0.000 4.605 9.014) 10.122 1.138 ( 0.000 -0.144 -5.524) 5.526 1.138 ( 0.000 -0.144 5.524) 5.526 1.323 ( 0.000 -2.896 -2.730) 3.980 1.323 ( 0.000 -2.896 2.730) 3.980 1.509 ( 0.000 -3.814 -9.155) 9.917 1.509 ( 0.000 -3.814 9.155) 9.917 1.591 ( 0.000 -0.420 -7.563) 7.575 1.591 ( 0.000 -0.420 7.563) 7.575 1.652 ( 0.000 -0.275 -2.637) 2.651 1.652 ( 0.000 -0.275 2.637) 2.651 1.998 ( -0.000 2.204 -4.248) 4.786 1.998 ( -0.000 2.204 4.248) 4.786 2.326 ( -0.000 2.132 -14.635) 14.790 2.326 ( -0.000 2.132 14.635) 14.790 2.772 ( -0.000 0.129 -1.420) 1.426 2.772 ( -0.000 0.129 1.420) 1.426 3.057 ( -0.000 0.143 -0.103) 0.177 3.057 ( -0.000 0.143 0.103) 0.177 3.288 ( 0.000 -0.055 -1.504) 1.505 3.288 ( 0.000 -0.055 1.504) 1.505 3.699 ( -0.000 0.459 -3.090) 3.124 3.699 ( -0.000 0.459 3.090) 3.124 3.958 ( -0.000 0.097 -0.796) 0.802 3.958 ( -0.000 0.097 0.796) 0.802 4.002 ( -0.000 0.373 -1.984) 2.019 4.002 ( -0.000 0.373 1.984) 2.019 4.261 ( 0.000 -2.923 -3.640) 4.669 4.261 ( 0.000 -2.923 3.640) 4.669 5.200 ( -0.000 0.489 -8.389) 8.403 5.200 ( -0.000 0.489 8.389) 8.403 5.741 ( 0.000 -0.152 -0.814) 0.828 5.741 ( 0.000 -0.152 0.814) 0.828 ======================= Grid point 436 (126/129) ======================= q-point: (-0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -6.185 0.000 -4.784) 7.819 0.739 ( -6.185 0.000 4.784) 7.819 1.017 ( -1.824 0.000 -1.690) 2.487 1.017 ( -1.824 0.000 1.690) 2.487 1.196 ( -5.657 0.000 -3.824) 6.829 1.196 ( -5.657 0.000 3.824) 6.829 1.459 ( -3.293 0.000 -2.401) 4.075 1.459 ( -3.293 0.000 2.401) 4.075 1.636 ( -5.863 0.000 -4.880) 7.628 1.636 ( -5.863 0.000 4.880) 7.628 1.649 ( -5.812 0.000 -2.082) 6.174 1.649 ( -5.812 0.000 2.082) 6.174 1.790 ( -5.679 0.000 -4.176) 7.049 1.790 ( -5.679 0.000 4.176) 7.049 2.106 ( -5.226 0.000 -4.939) 7.190 2.106 ( -5.226 0.000 4.939) 7.190 2.231 ( 3.127 -0.000 -15.186) 15.505 2.231 ( 3.127 -0.000 15.186) 15.505 2.955 ( -5.625 0.000 -3.381) 6.563 2.955 ( -5.625 0.000 3.381) 6.563 3.105 ( -0.168 0.000 -2.765) 2.770 3.105 ( -0.168 0.000 2.765) 2.770 3.465 ( -6.489 0.000 -1.056) 6.574 3.465 ( -6.489 0.000 1.056) 6.574 3.635 ( 2.887 -0.000 -3.434) 4.486 3.635 ( 2.887 -0.000 3.434) 4.486 3.828 ( 5.614 -0.000 -2.462) 6.130 3.828 ( 5.614 -0.000 2.462) 6.130 3.964 ( 0.227 -0.000 -0.445) 0.500 3.964 ( 0.227 -0.000 0.445) 0.500 4.384 ( -4.704 0.000 -1.565) 4.957 4.384 ( -4.704 0.000 1.565) 4.957 5.101 ( 5.511 -0.000 -8.344) 10.000 5.101 ( 5.511 -0.000 8.344) 10.000 5.636 ( 3.556 -0.000 -0.531) 3.596 5.636 ( 3.556 -0.000 0.531) 3.596 ======================= Grid point 440 (127/129) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.166 1.314 -0.939) 1.624 0.675 ( -0.166 1.314 0.939) 1.624 0.953 ( -5.333 2.052 -6.002) 8.287 0.953 ( -5.333 2.052 6.002) 8.287 1.129 ( -1.098 -2.138 -4.552) 5.147 1.129 ( -1.098 -2.138 4.552) 5.147 1.346 ( -5.616 0.481 -1.374) 5.801 1.346 ( -5.616 0.481 1.374) 5.801 1.541 ( -5.915 -1.105 -4.021) 7.238 1.541 ( -5.915 -1.105 4.021) 7.238 1.574 ( -0.207 -0.188 -7.731) 7.736 1.574 ( -0.207 -0.188 7.731) 7.736 1.702 ( -4.029 0.040 -2.506) 4.745 1.702 ( -4.029 0.040 2.506) 4.745 2.032 ( -1.880 0.578 -4.758) 5.148 2.032 ( -1.880 0.578 4.758) 5.148 2.305 ( 3.824 0.611 -15.251) 15.735 2.305 ( 3.824 0.611 15.251) 15.735 2.836 ( -5.704 0.123 -2.317) 6.158 2.836 ( -5.704 0.123 2.317) 6.158 3.089 ( -1.826 0.198 -1.962) 2.688 3.089 ( -1.826 0.198 1.962) 2.688 3.336 ( -5.285 -0.210 -0.808) 5.351 3.336 ( -5.285 -0.210 0.808) 5.351 3.684 ( 1.926 0.087 -3.319) 3.838 3.684 ( 1.926 0.087 3.319) 3.838 3.924 ( 3.590 0.018 -2.426) 4.333 3.924 ( 3.590 0.018 2.426) 4.333 3.983 ( 1.680 0.099 -0.336) 1.716 3.983 ( 1.680 0.099 0.336) 1.716 4.289 ( -4.862 -0.764 -0.895) 5.002 4.289 ( -4.862 -0.764 0.895) 5.002 5.180 ( 2.653 0.128 -8.466) 8.873 5.180 ( 2.653 0.128 8.466) 8.873 5.706 ( 3.212 -0.029 -0.417) 3.239 5.706 ( 3.212 -0.029 0.417) 3.239 ======================= Grid point 442 (128/129) ======================= q-point: (-0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -0.000 3.732 -1.154) 3.906 0.683 ( -0.000 3.732 1.154) 3.906 0.856 ( -0.000 2.875 -8.105) 8.600 0.856 ( -0.000 2.875 8.105) 8.600 1.135 ( 0.000 -0.340 -5.082) 5.094 1.135 ( 0.000 -0.340 5.082) 5.094 1.298 ( 0.000 -1.917 -2.245) 2.952 1.298 ( 0.000 -1.917 2.245) 2.952 1.478 ( 0.000 -2.211 -7.351) 7.676 1.478 ( 0.000 -2.211 7.351) 7.676 1.589 ( 0.000 -0.081 -9.142) 9.143 1.589 ( 0.000 -0.081 9.142) 9.143 1.650 ( 0.000 -0.166 -3.044) 3.049 1.650 ( 0.000 -0.166 3.044) 3.049 2.014 ( -0.000 1.107 -4.734) 4.862 2.014 ( -0.000 1.107 4.734) 4.862 2.343 ( -0.000 1.246 -14.571) 14.625 2.343 ( -0.000 1.246 14.571) 14.625 2.773 ( -0.000 0.075 -1.420) 1.422 2.773 ( -0.000 0.075 1.420) 1.422 3.058 ( -0.000 0.082 -0.085) 0.119 3.058 ( -0.000 0.082 0.085) 0.119 3.288 ( 0.000 -0.003 -1.269) 1.269 3.288 ( 0.000 -0.003 1.269) 1.269 3.702 ( -0.000 0.240 -3.229) 3.238 3.702 ( -0.000 0.240 3.229) 3.238 3.959 ( -0.000 0.056 -0.795) 0.797 3.959 ( -0.000 0.056 0.795) 0.797 4.005 ( -0.000 0.172 -2.441) 2.447 4.005 ( -0.000 0.172 2.441) 2.447 4.239 ( 0.000 -1.551 -3.294) 3.641 4.239 ( 0.000 -1.551 3.294) 3.641 5.204 ( -0.000 0.261 -8.250) 8.254 5.204 ( -0.000 0.261 8.250) 8.254 5.741 ( 0.000 -0.010 -0.367) 0.367 5.741 ( 0.000 -0.010 0.367) 0.367 ======================= Grid point 466 (129/129) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.23e-05 7.23e-05 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.000 0.000 -1.613) 1.613 0.702 ( -0.000 0.000 1.613) 1.613 0.871 ( -0.000 0.000 -7.787) 7.787 0.871 ( -0.000 0.000 7.787) 7.787 1.133 ( -0.000 0.000 -4.946) 4.946 1.133 ( -0.000 0.000 4.946) 4.946 1.288 ( 0.000 -0.000 -2.024) 2.024 1.288 ( 0.000 -0.000 2.024) 2.024 1.467 ( -0.000 0.000 -6.506) 6.506 1.467 ( -0.000 0.000 6.506) 6.506 1.588 ( -0.000 0.000 -9.668) 9.668 1.588 ( -0.000 0.000 9.668) 9.668 1.649 ( -0.000 0.000 -3.188) 3.188 1.649 ( -0.000 0.000 3.188) 3.188 2.020 ( -0.000 0.000 -4.891) 4.891 2.020 ( -0.000 0.000 4.891) 4.891 2.349 ( -0.000 0.000 -14.561) 14.561 2.349 ( -0.000 0.000 14.561) 14.561 2.774 ( -0.000 0.000 -1.421) 1.421 2.774 ( -0.000 0.000 1.421) 1.421 3.059 ( -0.000 0.000 -0.078) 0.078 3.059 ( -0.000 0.000 0.078) 0.078 3.288 ( -0.000 0.000 -1.192) 1.192 3.288 ( -0.000 0.000 1.192) 1.192 3.704 ( -0.000 0.000 -3.277) 3.277 3.704 ( -0.000 0.000 3.277) 3.277 3.959 ( -0.000 0.000 -0.794) 0.794 3.959 ( -0.000 0.000 0.794) 0.794 4.006 ( -0.000 0.000 -2.633) 2.633 4.006 ( -0.000 0.000 2.633) 2.633 4.231 ( -0.000 0.000 -3.141) 3.141 4.231 ( -0.000 0.000 3.141) 3.141 5.205 ( -0.000 0.000 -8.195) 8.195 5.205 ( -0.000 0.000 8.195) 8.195 5.741 ( -0.000 0.000 -0.014) 0.014 5.741 ( -0.000 0.000 0.014) 0.014 =================== 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 3/20736 10.0 41.133 24.010 16.391 0.000 0.000 -0.000 3/20736 20.0 13.679 4.760 7.109 0.000 0.000 -0.000 3/20736 30.0 8.241 2.538 5.130 0.000 0.000 -0.000 3/20736 40.0 5.967 1.747 4.049 0.000 0.000 -0.000 3/20736 50.0 4.710 1.340 3.325 0.000 0.000 -0.000 3/20736 60.0 3.908 1.091 2.816 0.000 0.000 -0.000 3/20736 70.0 3.350 0.923 2.441 0.000 0.000 -0.000 3/20736 80.0 2.936 0.801 2.155 0.000 0.000 -0.000 3/20736 90.0 2.616 0.709 1.929 0.000 0.000 -0.000 3/20736 100.0 2.360 0.636 1.747 0.000 0.000 -0.000 3/20736 110.0 2.151 0.577 1.596 0.000 0.000 -0.000 3/20736 120.0 1.976 0.528 1.469 0.000 0.000 -0.000 3/20736 130.0 1.827 0.487 1.361 0.000 0.000 -0.000 3/20736 140.0 1.700 0.452 1.268 0.000 0.000 -0.000 3/20736 150.0 1.589 0.421 1.187 0.000 0.000 -0.000 3/20736 160.0 1.492 0.395 1.115 0.000 0.000 -0.000 3/20736 170.0 1.406 0.371 1.052 0.000 0.000 -0.000 3/20736 180.0 1.330 0.351 0.995 0.000 0.000 -0.000 3/20736 190.0 1.261 0.332 0.945 0.000 0.000 -0.000 3/20736 200.0 1.200 0.316 0.899 0.000 0.000 -0.000 3/20736 210.0 1.143 0.301 0.857 0.000 0.000 -0.000 3/20736 220.0 1.092 0.287 0.819 0.000 0.000 -0.000 3/20736 230.0 1.046 0.274 0.784 0.000 0.000 -0.000 3/20736 240.0 1.003 0.263 0.753 0.000 0.000 -0.000 3/20736 250.0 0.963 0.253 0.723 0.000 0.000 -0.000 3/20736 260.0 0.927 0.243 0.696 0.000 0.000 -0.000 3/20736 270.0 0.893 0.234 0.671 0.000 0.000 -0.000 3/20736 280.0 0.862 0.226 0.647 0.000 0.000 -0.000 3/20736 290.0 0.832 0.218 0.625 0.000 0.000 -0.000 3/20736 300.0 0.805 0.211 0.605 0.000 0.000 -0.000 3/20736 310.0 0.779 0.204 0.586 0.000 0.000 -0.000 3/20736 320.0 0.755 0.197 0.568 0.000 0.000 -0.000 3/20736 330.0 0.733 0.191 0.551 0.000 0.000 -0.000 3/20736 340.0 0.711 0.186 0.535 0.000 0.000 -0.000 3/20736 350.0 0.691 0.180 0.520 0.000 0.000 -0.000 3/20736 360.0 0.672 0.175 0.506 0.000 0.000 -0.000 3/20736 370.0 0.654 0.171 0.492 0.000 0.000 -0.000 3/20736 380.0 0.637 0.166 0.479 0.000 0.000 -0.000 3/20736 390.0 0.621 0.162 0.467 0.000 0.000 -0.000 3/20736 400.0 0.606 0.158 0.456 0.000 0.000 -0.000 3/20736 410.0 0.591 0.154 0.445 0.000 0.000 -0.000 3/20736 420.0 0.577 0.150 0.434 0.000 0.000 -0.000 3/20736 430.0 0.564 0.147 0.424 0.000 0.000 -0.000 3/20736 440.0 0.551 0.144 0.415 0.000 0.000 -0.000 3/20736 450.0 0.539 0.140 0.406 0.000 0.000 -0.000 3/20736 460.0 0.527 0.137 0.397 0.000 0.000 -0.000 3/20736 470.0 0.516 0.135 0.389 0.000 0.000 -0.000 3/20736 480.0 0.506 0.132 0.381 0.000 0.000 -0.000 3/20736 490.0 0.495 0.129 0.373 0.000 0.000 -0.000 3/20736 500.0 0.486 0.126 0.366 0.000 0.000 -0.000 3/20736 510.0 0.476 0.124 0.359 0.000 0.000 -0.000 3/20736 520.0 0.467 0.122 0.352 0.000 0.000 -0.000 3/20736 530.0 0.458 0.119 0.345 0.000 0.000 -0.000 3/20736 540.0 0.450 0.117 0.339 0.000 0.000 -0.000 3/20736 550.0 0.442 0.115 0.333 0.000 0.000 -0.000 3/20736 560.0 0.434 0.113 0.327 0.000 0.000 -0.000 3/20736 570.0 0.426 0.111 0.321 0.000 0.000 -0.000 3/20736 580.0 0.419 0.109 0.316 0.000 0.000 -0.000 3/20736 590.0 0.412 0.107 0.310 0.000 0.000 -0.000 3/20736 600.0 0.405 0.105 0.305 0.000 0.000 -0.000 3/20736 610.0 0.399 0.104 0.300 0.000 0.000 -0.000 3/20736 620.0 0.392 0.102 0.296 0.000 0.000 -0.000 3/20736 630.0 0.386 0.100 0.291 0.000 0.000 -0.000 3/20736 640.0 0.380 0.099 0.286 0.000 0.000 -0.000 3/20736 650.0 0.374 0.097 0.282 0.000 0.000 -0.000 3/20736 660.0 0.369 0.096 0.278 0.000 0.000 -0.000 3/20736 670.0 0.363 0.094 0.274 0.000 0.000 -0.000 3/20736 680.0 0.358 0.093 0.270 0.000 0.000 -0.000 3/20736 690.0 0.353 0.092 0.266 0.000 0.000 -0.000 3/20736 700.0 0.348 0.090 0.262 0.000 0.000 -0.000 3/20736 710.0 0.343 0.089 0.258 0.000 0.000 -0.000 3/20736 720.0 0.338 0.088 0.255 0.000 0.000 -0.000 3/20736 730.0 0.333 0.087 0.251 0.000 0.000 -0.000 3/20736 740.0 0.329 0.086 0.248 0.000 0.000 -0.000 3/20736 750.0 0.325 0.084 0.245 0.000 0.000 -0.000 3/20736 760.0 0.320 0.083 0.241 0.000 0.000 -0.000 3/20736 770.0 0.316 0.082 0.238 0.000 0.000 -0.000 3/20736 780.0 0.312 0.081 0.235 0.000 0.000 -0.000 3/20736 790.0 0.308 0.080 0.232 0.000 0.000 -0.000 3/20736 800.0 0.304 0.079 0.229 0.000 0.000 -0.000 3/20736 810.0 0.301 0.078 0.227 0.000 0.000 -0.000 3/20736 820.0 0.297 0.077 0.224 0.000 0.000 -0.000 3/20736 830.0 0.293 0.076 0.221 0.000 0.000 -0.000 3/20736 840.0 0.290 0.075 0.219 0.000 0.000 -0.000 3/20736 850.0 0.287 0.074 0.216 0.000 0.000 -0.000 3/20736 860.0 0.283 0.074 0.214 0.000 0.000 -0.000 3/20736 870.0 0.280 0.073 0.211 0.000 0.000 -0.000 3/20736 880.0 0.277 0.072 0.209 0.000 0.000 -0.000 3/20736 890.0 0.274 0.071 0.206 0.000 0.000 -0.000 3/20736 900.0 0.271 0.070 0.204 0.000 0.000 -0.000 3/20736 910.0 0.268 0.070 0.202 0.000 0.000 -0.000 3/20736 920.0 0.265 0.069 0.200 0.000 0.000 -0.000 3/20736 930.0 0.262 0.068 0.198 0.000 0.000 -0.000 3/20736 940.0 0.259 0.067 0.195 0.000 0.000 -0.000 3/20736 950.0 0.257 0.067 0.193 0.000 0.000 -0.000 3/20736 960.0 0.254 0.066 0.191 0.000 0.000 -0.000 3/20736 970.0 0.251 0.065 0.189 0.000 0.000 -0.000 3/20736 980.0 0.249 0.065 0.188 0.000 0.000 -0.000 3/20736 990.0 0.246 0.064 0.186 0.000 0.000 -0.000 3/20736 1000.0 0.244 0.063 0.184 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:28:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|