----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:12:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.902446215000000 3.902446215000000 6.106549760000000 b 3.902446215000000 -3.902446215000000 6.106549760000000 c 3.902446215000000 3.902446215000000 -6.106549760000000 Atomic positions (fractional): *1 Rb 0.67860156441215 0.82139843558785 0.50000000000000 85.468 2 Rb 0.32139843558785 0.17860156441215 0.50000000000000 85.468 3 Rb 0.82139843558785 0.32139843558785 0.14279687117570 85.468 4 Rb 0.17860156441215 0.67860156441215 0.85720312882430 85.468 *5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 *7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 *9 H 0.97557157022815 0.21027258279790 0.50000000000000 1.008 10 H 0.71027258279790 0.47557157022815 0.50000000000000 1.008 11 H 0.21027258279790 0.71027258279790 0.23470101256976 1.008 12 H 0.47557157022815 0.97557157022815 0.76529898743024 1.008 13 H 0.02442842977185 0.78972741720210 0.50000000000000 1.008 14 H 0.28972741720209 0.52442842977185 0.50000000000000 1.008 15 H 0.78972741720210 0.28972741720209 0.76529898743024 1.008 16 H 0.52442842977185 0.02442842977185 0.23470101256976 1.008 *17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.804892430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.804892430000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.213099520000000 Atomic positions (fractional): *1 Rb 0.82139843558785 0.67860156441215 0.00000000000000 85.468 > 1 2 Rb 0.17860156441215 0.32139843558785 0.00000000000000 85.468 > 2 3 Rb 0.32139843558785 0.82139843558785 0.00000000000000 85.468 > 3 4 Rb 0.67860156441215 0.17860156441215 0.00000000000000 85.468 > 4 *5 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 5 6 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 6 7 Rb 0.32139843558785 0.17860156441215 0.50000000000000 85.468 > 1 8 Rb 0.67860156441215 0.82139843558785 0.50000000000000 85.468 > 2 9 Rb 0.82139843558785 0.32139843558785 0.50000000000000 85.468 > 3 10 Rb 0.17860156441215 0.67860156441215 0.50000000000000 85.468 > 4 11 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 5 12 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 6 *13 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 7 14 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 8 15 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 7 16 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 8 *17 H 0.86735050628488 0.63264949371512 0.34292207651303 1.008 > 9 18 H 0.13264949371512 0.36735050628488 0.34292207651303 1.008 > 10 19 H 0.36735050628488 0.86735050628488 0.34292207651303 1.008 > 11 20 H 0.63264949371512 0.13264949371512 0.34292207651303 1.008 > 12 21 H 0.63264949371512 0.86735050628488 0.15707792348697 1.008 > 13 22 H 0.36735050628488 0.13264949371512 0.15707792348697 1.008 > 14 23 H 0.13264949371512 0.63264949371512 0.15707792348697 1.008 > 15 24 H 0.86735050628488 0.36735050628488 0.15707792348697 1.008 > 16 *25 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 17 26 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 27 H 0.36735050628488 0.13264949371512 0.84292207651303 1.008 > 9 28 H 0.63264949371512 0.86735050628488 0.84292207651303 1.008 > 10 29 H 0.86735050628488 0.36735050628488 0.84292207651303 1.008 > 11 30 H 0.13264949371512 0.63264949371512 0.84292207651303 1.008 > 12 31 H 0.13264949371512 0.36735050628488 0.65707792348697 1.008 > 13 32 H 0.86735050628488 0.63264949371512 0.65707792348697 1.008 > 14 33 H 0.63264949371512 0.13264949371512 0.65707792348697 1.008 > 15 34 H 0.36735050628488 0.86735050628488 0.65707792348697 1.008 > 16 35 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 36 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.609784860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.609784860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.213099520000000 Atomic positions (fractional): *1 Rb 0.41069921779393 0.33930078220607 0.00000000000000 85.468 > 1 2 Rb 0.91069921779393 0.33930078220607 0.00000000000000 85.468 > 1 3 Rb 0.41069921779393 0.83930078220607 0.00000000000000 85.468 > 1 4 Rb 0.91069921779393 0.83930078220607 0.00000000000000 85.468 > 1 5 Rb 0.08930078220607 0.16069921779393 0.00000000000000 85.468 > 2 6 Rb 0.58930078220607 0.16069921779393 0.00000000000000 85.468 > 2 7 Rb 0.08930078220607 0.66069921779393 0.00000000000000 85.468 > 2 8 Rb 0.58930078220607 0.66069921779393 0.00000000000000 85.468 > 2 9 Rb 0.16069921779393 0.41069921779393 0.00000000000000 85.468 > 3 10 Rb 0.66069921779393 0.41069921779393 0.00000000000000 85.468 > 3 11 Rb 0.16069921779393 0.91069921779393 0.00000000000000 85.468 > 3 12 Rb 0.66069921779393 0.91069921779393 0.00000000000000 85.468 > 3 13 Rb 0.33930078220607 0.08930078220607 0.00000000000000 85.468 > 4 14 Rb 0.83930078220607 0.08930078220607 0.00000000000000 85.468 > 4 15 Rb 0.33930078220607 0.58930078220607 0.00000000000000 85.468 > 4 16 Rb 0.83930078220607 0.58930078220607 0.00000000000000 85.468 > 4 *17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 5 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 5 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 5 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 5 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 6 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 6 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 6 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 6 25 Rb 0.16069921779393 0.08930078220607 0.50000000000000 85.468 > 1 26 Rb 0.66069921779393 0.08930078220607 0.50000000000000 85.468 > 1 27 Rb 0.16069921779393 0.58930078220607 0.50000000000000 85.468 > 1 28 Rb 0.66069921779393 0.58930078220607 0.50000000000000 85.468 > 1 29 Rb 0.33930078220607 0.41069921779393 0.50000000000000 85.468 > 2 30 Rb 0.83930078220607 0.41069921779393 0.50000000000000 85.468 > 2 31 Rb 0.33930078220607 0.91069921779393 0.50000000000000 85.468 > 2 32 Rb 0.83930078220607 0.91069921779393 0.50000000000000 85.468 > 2 33 Rb 0.41069921779393 0.16069921779393 0.50000000000000 85.468 > 3 34 Rb 0.91069921779393 0.16069921779393 0.50000000000000 85.468 > 3 35 Rb 0.41069921779393 0.66069921779393 0.50000000000000 85.468 > 3 36 Rb 0.91069921779393 0.66069921779393 0.50000000000000 85.468 > 3 37 Rb 0.08930078220607 0.33930078220607 0.50000000000000 85.468 > 4 38 Rb 0.58930078220607 0.33930078220607 0.50000000000000 85.468 > 4 39 Rb 0.08930078220607 0.83930078220607 0.50000000000000 85.468 > 4 40 Rb 0.58930078220607 0.83930078220607 0.50000000000000 85.468 > 4 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 5 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 5 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 5 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 5 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 6 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 6 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 6 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 6 *49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 7 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 7 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 7 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 7 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 8 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 8 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 8 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 8 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 7 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 7 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 7 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 7 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 8 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 8 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 8 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 8 *65 H 0.43367525314244 0.31632474685756 0.34292207651303 1.008 > 9 66 H 0.93367525314244 0.31632474685756 0.34292207651303 1.008 > 9 67 H 0.43367525314244 0.81632474685756 0.34292207651303 1.008 > 9 68 H 0.93367525314244 0.81632474685756 0.34292207651303 1.008 > 9 69 H 0.06632474685756 0.18367525314244 0.34292207651303 1.008 > 10 70 H 0.56632474685756 0.18367525314244 0.34292207651303 1.008 > 10 71 H 0.06632474685756 0.68367525314244 0.34292207651303 1.008 > 10 72 H 0.56632474685756 0.68367525314244 0.34292207651303 1.008 > 10 73 H 0.18367525314244 0.43367525314244 0.34292207651303 1.008 > 11 74 H 0.68367525314244 0.43367525314244 0.34292207651303 1.008 > 11 75 H 0.18367525314244 0.93367525314244 0.34292207651303 1.008 > 11 76 H 0.68367525314244 0.93367525314244 0.34292207651303 1.008 > 11 77 H 0.31632474685756 0.06632474685756 0.34292207651303 1.008 > 12 78 H 0.81632474685756 0.06632474685756 0.34292207651303 1.008 > 12 79 H 0.31632474685756 0.56632474685756 0.34292207651303 1.008 > 12 80 H 0.81632474685756 0.56632474685756 0.34292207651303 1.008 > 12 81 H 0.31632474685756 0.43367525314244 0.15707792348697 1.008 > 13 82 H 0.81632474685756 0.43367525314244 0.15707792348697 1.008 > 13 83 H 0.31632474685756 0.93367525314244 0.15707792348697 1.008 > 13 84 H 0.81632474685756 0.93367525314244 0.15707792348697 1.008 > 13 85 H 0.18367525314244 0.06632474685756 0.15707792348697 1.008 > 14 86 H 0.68367525314244 0.06632474685756 0.15707792348697 1.008 > 14 87 H 0.18367525314244 0.56632474685756 0.15707792348697 1.008 > 14 88 H 0.68367525314244 0.56632474685756 0.15707792348697 1.008 > 14 89 H 0.06632474685756 0.31632474685756 0.15707792348697 1.008 > 15 90 H 0.56632474685756 0.31632474685756 0.15707792348697 1.008 > 15 91 H 0.06632474685756 0.81632474685756 0.15707792348697 1.008 > 15 92 H 0.56632474685756 0.81632474685756 0.15707792348697 1.008 > 15 93 H 0.43367525314244 0.18367525314244 0.15707792348697 1.008 > 16 94 H 0.93367525314244 0.18367525314244 0.15707792348697 1.008 > 16 95 H 0.43367525314244 0.68367525314244 0.15707792348697 1.008 > 16 96 H 0.93367525314244 0.68367525314244 0.15707792348697 1.008 > 16 *97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 17 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 17 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 17 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 17 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 18 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 18 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 18 105 H 0.18367525314244 0.06632474685756 0.84292207651303 1.008 > 9 106 H 0.68367525314244 0.06632474685756 0.84292207651303 1.008 > 9 107 H 0.18367525314244 0.56632474685756 0.84292207651303 1.008 > 9 108 H 0.68367525314244 0.56632474685756 0.84292207651303 1.008 > 9 109 H 0.31632474685756 0.43367525314244 0.84292207651303 1.008 > 10 110 H 0.81632474685756 0.43367525314244 0.84292207651303 1.008 > 10 111 H 0.31632474685756 0.93367525314244 0.84292207651303 1.008 > 10 112 H 0.81632474685756 0.93367525314244 0.84292207651303 1.008 > 10 113 H 0.43367525314244 0.18367525314244 0.84292207651303 1.008 > 11 114 H 0.93367525314244 0.18367525314244 0.84292207651303 1.008 > 11 115 H 0.43367525314244 0.68367525314244 0.84292207651303 1.008 > 11 116 H 0.93367525314244 0.68367525314244 0.84292207651303 1.008 > 11 117 H 0.06632474685756 0.31632474685756 0.84292207651303 1.008 > 12 118 H 0.56632474685756 0.31632474685756 0.84292207651303 1.008 > 12 119 H 0.06632474685756 0.81632474685756 0.84292207651303 1.008 > 12 120 H 0.56632474685756 0.81632474685756 0.84292207651303 1.008 > 12 121 H 0.06632474685756 0.18367525314244 0.65707792348697 1.008 > 13 122 H 0.56632474685756 0.18367525314244 0.65707792348697 1.008 > 13 123 H 0.06632474685756 0.68367525314244 0.65707792348697 1.008 > 13 124 H 0.56632474685756 0.68367525314244 0.65707792348697 1.008 > 13 125 H 0.43367525314244 0.31632474685756 0.65707792348697 1.008 > 14 126 H 0.93367525314244 0.31632474685756 0.65707792348697 1.008 > 14 127 H 0.43367525314244 0.81632474685756 0.65707792348697 1.008 > 14 128 H 0.93367525314244 0.81632474685756 0.65707792348697 1.008 > 14 129 H 0.31632474685756 0.06632474685756 0.65707792348697 1.008 > 15 130 H 0.81632474685756 0.06632474685756 0.65707792348697 1.008 > 15 131 H 0.31632474685756 0.56632474685756 0.65707792348697 1.008 > 15 132 H 0.81632474685756 0.56632474685756 0.65707792348697 1.008 > 15 133 H 0.18367525314244 0.43367525314244 0.65707792348697 1.008 > 16 134 H 0.68367525314244 0.43367525314244 0.65707792348697 1.008 > 16 135 H 0.18367525314244 0.93367525314244 0.65707792348697 1.008 > 16 136 H 0.68367525314244 0.93367525314244 0.65707792348697 1.008 > 16 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 17 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 17 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 17 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 18 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 18 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 18 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0412177 0.0000000 0.0000000 0.0000000 3.0412177 0.0000000 0.0000000 0.0000000 3.0782138 -------------------------- Born effective charges -------------------------- 1 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 2 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 3 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 4 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 5 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 6 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 7 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 8 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 9 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 10 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 11 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 12 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 13 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 14 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 15 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 16 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 17 H -0.9966731 0.0504853 0.0000000 -0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 18 H -0.9966731 -0.0504853 0.0000000 0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 ---------------------------------------------------------------------------- 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: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.084 Solver_block: 160 / 160 - Time: 0.681 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.786 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:13:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:13:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.902446215000000 3.902446215000000 6.106549760000000 b 3.902446215000000 -3.902446215000000 6.106549760000000 c 3.902446215000000 3.902446215000000 -6.106549760000000 Atomic positions (fractional): 1 Rb 0.67860156441215 0.82139843558785 0.50000000000000 85.468 2 Rb 0.32139843558785 0.17860156441215 0.50000000000000 85.468 3 Rb 0.82139843558785 0.32139843558785 0.14279687117570 85.468 4 Rb 0.17860156441215 0.67860156441215 0.85720312882430 85.468 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 9 H 0.97557157022815 0.21027258279790 0.50000000000000 1.008 10 H 0.71027258279790 0.47557157022815 0.50000000000000 1.008 11 H 0.21027258279790 0.71027258279790 0.23470101256976 1.008 12 H 0.47557157022815 0.97557157022815 0.76529898743024 1.008 13 H 0.02442842977185 0.78972741720210 0.50000000000000 1.008 14 H 0.28972741720209 0.52442842977185 0.50000000000000 1.008 15 H 0.78972741720210 0.28972741720209 0.76529898743024 1.008 16 H 0.52442842977185 0.02442842977185 0.23470101256976 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.609784860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.609784860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.213099520000000 Atomic positions (fractional): 1 Rb 0.41069921779393 0.33930078220607 0.00000000000000 85.468 > 1 2 Rb 0.91069921779393 0.33930078220607 0.00000000000000 85.468 > 1 3 Rb 0.41069921779393 0.83930078220607 0.00000000000000 85.468 > 1 4 Rb 0.91069921779393 0.83930078220607 0.00000000000000 85.468 > 1 5 Rb 0.08930078220607 0.16069921779393 0.00000000000000 85.468 > 5 6 Rb 0.58930078220607 0.16069921779393 0.00000000000000 85.468 > 5 7 Rb 0.08930078220607 0.66069921779393 0.00000000000000 85.468 > 5 8 Rb 0.58930078220607 0.66069921779393 0.00000000000000 85.468 > 5 9 Rb 0.16069921779393 0.41069921779393 0.00000000000000 85.468 > 9 10 Rb 0.66069921779393 0.41069921779393 0.00000000000000 85.468 > 9 11 Rb 0.16069921779393 0.91069921779393 0.00000000000000 85.468 > 9 12 Rb 0.66069921779393 0.91069921779393 0.00000000000000 85.468 > 9 13 Rb 0.33930078220607 0.08930078220607 0.00000000000000 85.468 > 13 14 Rb 0.83930078220607 0.08930078220607 0.00000000000000 85.468 > 13 15 Rb 0.33930078220607 0.58930078220607 0.00000000000000 85.468 > 13 16 Rb 0.83930078220607 0.58930078220607 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 17 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 17 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 17 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 21 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 21 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 21 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 21 25 Rb 0.16069921779393 0.08930078220607 0.50000000000000 85.468 > 1 26 Rb 0.66069921779393 0.08930078220607 0.50000000000000 85.468 > 1 27 Rb 0.16069921779393 0.58930078220607 0.50000000000000 85.468 > 1 28 Rb 0.66069921779393 0.58930078220607 0.50000000000000 85.468 > 1 29 Rb 0.33930078220607 0.41069921779393 0.50000000000000 85.468 > 5 30 Rb 0.83930078220607 0.41069921779393 0.50000000000000 85.468 > 5 31 Rb 0.33930078220607 0.91069921779393 0.50000000000000 85.468 > 5 32 Rb 0.83930078220607 0.91069921779393 0.50000000000000 85.468 > 5 33 Rb 0.41069921779393 0.16069921779393 0.50000000000000 85.468 > 9 34 Rb 0.91069921779393 0.16069921779393 0.50000000000000 85.468 > 9 35 Rb 0.41069921779393 0.66069921779393 0.50000000000000 85.468 > 9 36 Rb 0.91069921779393 0.66069921779393 0.50000000000000 85.468 > 9 37 Rb 0.08930078220607 0.33930078220607 0.50000000000000 85.468 > 13 38 Rb 0.58930078220607 0.33930078220607 0.50000000000000 85.468 > 13 39 Rb 0.08930078220607 0.83930078220607 0.50000000000000 85.468 > 13 40 Rb 0.58930078220607 0.83930078220607 0.50000000000000 85.468 > 13 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 17 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 17 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 17 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 17 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 21 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 21 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 21 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 21 49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 49 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 49 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 49 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 53 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 53 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 53 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 53 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 49 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 49 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 49 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 49 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 53 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 53 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 53 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 53 65 H 0.43367525314244 0.31632474685756 0.34292207651303 1.008 > 65 66 H 0.93367525314244 0.31632474685756 0.34292207651303 1.008 > 65 67 H 0.43367525314244 0.81632474685756 0.34292207651303 1.008 > 65 68 H 0.93367525314244 0.81632474685756 0.34292207651303 1.008 > 65 69 H 0.06632474685756 0.18367525314244 0.34292207651303 1.008 > 69 70 H 0.56632474685756 0.18367525314244 0.34292207651303 1.008 > 69 71 H 0.06632474685756 0.68367525314244 0.34292207651303 1.008 > 69 72 H 0.56632474685756 0.68367525314244 0.34292207651303 1.008 > 69 73 H 0.18367525314244 0.43367525314244 0.34292207651303 1.008 > 73 74 H 0.68367525314244 0.43367525314244 0.34292207651303 1.008 > 73 75 H 0.18367525314244 0.93367525314244 0.34292207651303 1.008 > 73 76 H 0.68367525314244 0.93367525314244 0.34292207651303 1.008 > 73 77 H 0.31632474685756 0.06632474685756 0.34292207651303 1.008 > 77 78 H 0.81632474685756 0.06632474685756 0.34292207651303 1.008 > 77 79 H 0.31632474685756 0.56632474685756 0.34292207651303 1.008 > 77 80 H 0.81632474685756 0.56632474685756 0.34292207651303 1.008 > 77 81 H 0.31632474685756 0.43367525314244 0.15707792348697 1.008 > 81 82 H 0.81632474685756 0.43367525314244 0.15707792348697 1.008 > 81 83 H 0.31632474685756 0.93367525314244 0.15707792348697 1.008 > 81 84 H 0.81632474685756 0.93367525314244 0.15707792348697 1.008 > 81 85 H 0.18367525314244 0.06632474685756 0.15707792348697 1.008 > 85 86 H 0.68367525314244 0.06632474685756 0.15707792348697 1.008 > 85 87 H 0.18367525314244 0.56632474685756 0.15707792348697 1.008 > 85 88 H 0.68367525314244 0.56632474685756 0.15707792348697 1.008 > 85 89 H 0.06632474685756 0.31632474685756 0.15707792348697 1.008 > 89 90 H 0.56632474685756 0.31632474685756 0.15707792348697 1.008 > 89 91 H 0.06632474685756 0.81632474685756 0.15707792348697 1.008 > 89 92 H 0.56632474685756 0.81632474685756 0.15707792348697 1.008 > 89 93 H 0.43367525314244 0.18367525314244 0.15707792348697 1.008 > 93 94 H 0.93367525314244 0.18367525314244 0.15707792348697 1.008 > 93 95 H 0.43367525314244 0.68367525314244 0.15707792348697 1.008 > 93 96 H 0.93367525314244 0.68367525314244 0.15707792348697 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18367525314244 0.06632474685756 0.84292207651303 1.008 > 65 106 H 0.68367525314244 0.06632474685756 0.84292207651303 1.008 > 65 107 H 0.18367525314244 0.56632474685756 0.84292207651303 1.008 > 65 108 H 0.68367525314244 0.56632474685756 0.84292207651303 1.008 > 65 109 H 0.31632474685756 0.43367525314244 0.84292207651303 1.008 > 69 110 H 0.81632474685756 0.43367525314244 0.84292207651303 1.008 > 69 111 H 0.31632474685756 0.93367525314244 0.84292207651303 1.008 > 69 112 H 0.81632474685756 0.93367525314244 0.84292207651303 1.008 > 69 113 H 0.43367525314244 0.18367525314244 0.84292207651303 1.008 > 73 114 H 0.93367525314244 0.18367525314244 0.84292207651303 1.008 > 73 115 H 0.43367525314244 0.68367525314244 0.84292207651303 1.008 > 73 116 H 0.93367525314244 0.68367525314244 0.84292207651303 1.008 > 73 117 H 0.06632474685756 0.31632474685756 0.84292207651303 1.008 > 77 118 H 0.56632474685756 0.31632474685756 0.84292207651303 1.008 > 77 119 H 0.06632474685756 0.81632474685756 0.84292207651303 1.008 > 77 120 H 0.56632474685756 0.81632474685756 0.84292207651303 1.008 > 77 121 H 0.06632474685756 0.18367525314244 0.65707792348697 1.008 > 81 122 H 0.56632474685756 0.18367525314244 0.65707792348697 1.008 > 81 123 H 0.06632474685756 0.68367525314244 0.65707792348697 1.008 > 81 124 H 0.56632474685756 0.68367525314244 0.65707792348697 1.008 > 81 125 H 0.43367525314244 0.31632474685756 0.65707792348697 1.008 > 85 126 H 0.93367525314244 0.31632474685756 0.65707792348697 1.008 > 85 127 H 0.43367525314244 0.81632474685756 0.65707792348697 1.008 > 85 128 H 0.93367525314244 0.81632474685756 0.65707792348697 1.008 > 85 129 H 0.31632474685756 0.06632474685756 0.65707792348697 1.008 > 89 130 H 0.81632474685756 0.06632474685756 0.65707792348697 1.008 > 89 131 H 0.31632474685756 0.56632474685756 0.65707792348697 1.008 > 89 132 H 0.81632474685756 0.56632474685756 0.65707792348697 1.008 > 89 133 H 0.18367525314244 0.43367525314244 0.65707792348697 1.008 > 93 134 H 0.68367525314244 0.43367525314244 0.65707792348697 1.008 > 93 135 H 0.18367525314244 0.93367525314244 0.65707792348697 1.008 > 93 136 H 0.68367525314244 0.93367525314244 0.65707792348697 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0412177 0.0000000 0.0000000 0.0000000 3.0412177 0.0000000 0.0000000 0.0000000 3.0782138 -------------------------- Born effective charges -------------------------- 1 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 2 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 3 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 4 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 5 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 6 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 7 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 8 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 9 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 10 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 11 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 12 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 13 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 14 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 15 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 16 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 17 H -0.9966731 0.0504853 0.0000000 -0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 18 H -0.9966731 -0.0504853 0.0000000 0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzy) 0.00000000 (xzy) 0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:13:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:13:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.902446215000000 3.902446215000000 6.106549760000000 b 3.902446215000000 -3.902446215000000 6.106549760000000 c 3.902446215000000 3.902446215000000 -6.106549760000000 Atomic positions (fractional): 1 Rb 0.67860156441215 0.82139843558785 0.50000000000000 85.468 2 Rb 0.32139843558785 0.17860156441215 0.50000000000000 85.468 3 Rb 0.82139843558785 0.32139843558785 0.14279687117570 85.468 4 Rb 0.17860156441215 0.67860156441215 0.85720312882430 85.468 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 6 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 9 H 0.97557157022815 0.21027258279790 0.50000000000000 1.008 10 H 0.71027258279790 0.47557157022815 0.50000000000000 1.008 11 H 0.21027258279790 0.71027258279790 0.23470101256976 1.008 12 H 0.47557157022815 0.97557157022815 0.76529898743024 1.008 13 H 0.02442842977185 0.78972741720210 0.50000000000000 1.008 14 H 0.28972741720209 0.52442842977185 0.50000000000000 1.008 15 H 0.78972741720210 0.28972741720209 0.76529898743024 1.008 16 H 0.52442842977185 0.02442842977185 0.23470101256976 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.609784860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.609784860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.213099520000000 Atomic positions (fractional): 1 Rb 0.41069921779393 0.33930078220607 0.00000000000000 85.468 > 1 2 Rb 0.91069921779393 0.33930078220607 0.00000000000000 85.468 > 1 3 Rb 0.41069921779393 0.83930078220607 0.00000000000000 85.468 > 1 4 Rb 0.91069921779393 0.83930078220607 0.00000000000000 85.468 > 1 5 Rb 0.08930078220607 0.16069921779393 0.00000000000000 85.468 > 5 6 Rb 0.58930078220607 0.16069921779393 0.00000000000000 85.468 > 5 7 Rb 0.08930078220607 0.66069921779393 0.00000000000000 85.468 > 5 8 Rb 0.58930078220607 0.66069921779393 0.00000000000000 85.468 > 5 9 Rb 0.16069921779393 0.41069921779393 0.00000000000000 85.468 > 9 10 Rb 0.66069921779393 0.41069921779393 0.00000000000000 85.468 > 9 11 Rb 0.16069921779393 0.91069921779393 0.00000000000000 85.468 > 9 12 Rb 0.66069921779393 0.91069921779393 0.00000000000000 85.468 > 9 13 Rb 0.33930078220607 0.08930078220607 0.00000000000000 85.468 > 13 14 Rb 0.83930078220607 0.08930078220607 0.00000000000000 85.468 > 13 15 Rb 0.33930078220607 0.58930078220607 0.00000000000000 85.468 > 13 16 Rb 0.83930078220607 0.58930078220607 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 17 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 17 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 17 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 17 21 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 21 22 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 21 23 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 21 24 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 21 25 Rb 0.16069921779393 0.08930078220607 0.50000000000000 85.468 > 1 26 Rb 0.66069921779393 0.08930078220607 0.50000000000000 85.468 > 1 27 Rb 0.16069921779393 0.58930078220607 0.50000000000000 85.468 > 1 28 Rb 0.66069921779393 0.58930078220607 0.50000000000000 85.468 > 1 29 Rb 0.33930078220607 0.41069921779393 0.50000000000000 85.468 > 5 30 Rb 0.83930078220607 0.41069921779393 0.50000000000000 85.468 > 5 31 Rb 0.33930078220607 0.91069921779393 0.50000000000000 85.468 > 5 32 Rb 0.83930078220607 0.91069921779393 0.50000000000000 85.468 > 5 33 Rb 0.41069921779393 0.16069921779393 0.50000000000000 85.468 > 9 34 Rb 0.91069921779393 0.16069921779393 0.50000000000000 85.468 > 9 35 Rb 0.41069921779393 0.66069921779393 0.50000000000000 85.468 > 9 36 Rb 0.91069921779393 0.66069921779393 0.50000000000000 85.468 > 9 37 Rb 0.08930078220607 0.33930078220607 0.50000000000000 85.468 > 13 38 Rb 0.58930078220607 0.33930078220607 0.50000000000000 85.468 > 13 39 Rb 0.08930078220607 0.83930078220607 0.50000000000000 85.468 > 13 40 Rb 0.58930078220607 0.83930078220607 0.50000000000000 85.468 > 13 41 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 17 42 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 17 43 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 17 44 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 17 45 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 21 46 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 21 47 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 21 48 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 21 49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 49 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 49 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 49 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 53 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 53 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 53 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 53 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 49 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 49 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 49 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 49 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 53 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 53 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 53 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 53 65 H 0.43367525314244 0.31632474685756 0.34292207651303 1.008 > 65 66 H 0.93367525314244 0.31632474685756 0.34292207651303 1.008 > 65 67 H 0.43367525314244 0.81632474685756 0.34292207651303 1.008 > 65 68 H 0.93367525314244 0.81632474685756 0.34292207651303 1.008 > 65 69 H 0.06632474685756 0.18367525314244 0.34292207651303 1.008 > 69 70 H 0.56632474685756 0.18367525314244 0.34292207651303 1.008 > 69 71 H 0.06632474685756 0.68367525314244 0.34292207651303 1.008 > 69 72 H 0.56632474685756 0.68367525314244 0.34292207651303 1.008 > 69 73 H 0.18367525314244 0.43367525314244 0.34292207651303 1.008 > 73 74 H 0.68367525314244 0.43367525314244 0.34292207651303 1.008 > 73 75 H 0.18367525314244 0.93367525314244 0.34292207651303 1.008 > 73 76 H 0.68367525314244 0.93367525314244 0.34292207651303 1.008 > 73 77 H 0.31632474685756 0.06632474685756 0.34292207651303 1.008 > 77 78 H 0.81632474685756 0.06632474685756 0.34292207651303 1.008 > 77 79 H 0.31632474685756 0.56632474685756 0.34292207651303 1.008 > 77 80 H 0.81632474685756 0.56632474685756 0.34292207651303 1.008 > 77 81 H 0.31632474685756 0.43367525314244 0.15707792348697 1.008 > 81 82 H 0.81632474685756 0.43367525314244 0.15707792348697 1.008 > 81 83 H 0.31632474685756 0.93367525314244 0.15707792348697 1.008 > 81 84 H 0.81632474685756 0.93367525314244 0.15707792348697 1.008 > 81 85 H 0.18367525314244 0.06632474685756 0.15707792348697 1.008 > 85 86 H 0.68367525314244 0.06632474685756 0.15707792348697 1.008 > 85 87 H 0.18367525314244 0.56632474685756 0.15707792348697 1.008 > 85 88 H 0.68367525314244 0.56632474685756 0.15707792348697 1.008 > 85 89 H 0.06632474685756 0.31632474685756 0.15707792348697 1.008 > 89 90 H 0.56632474685756 0.31632474685756 0.15707792348697 1.008 > 89 91 H 0.06632474685756 0.81632474685756 0.15707792348697 1.008 > 89 92 H 0.56632474685756 0.81632474685756 0.15707792348697 1.008 > 89 93 H 0.43367525314244 0.18367525314244 0.15707792348697 1.008 > 93 94 H 0.93367525314244 0.18367525314244 0.15707792348697 1.008 > 93 95 H 0.43367525314244 0.68367525314244 0.15707792348697 1.008 > 93 96 H 0.93367525314244 0.68367525314244 0.15707792348697 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18367525314244 0.06632474685756 0.84292207651303 1.008 > 65 106 H 0.68367525314244 0.06632474685756 0.84292207651303 1.008 > 65 107 H 0.18367525314244 0.56632474685756 0.84292207651303 1.008 > 65 108 H 0.68367525314244 0.56632474685756 0.84292207651303 1.008 > 65 109 H 0.31632474685756 0.43367525314244 0.84292207651303 1.008 > 69 110 H 0.81632474685756 0.43367525314244 0.84292207651303 1.008 > 69 111 H 0.31632474685756 0.93367525314244 0.84292207651303 1.008 > 69 112 H 0.81632474685756 0.93367525314244 0.84292207651303 1.008 > 69 113 H 0.43367525314244 0.18367525314244 0.84292207651303 1.008 > 73 114 H 0.93367525314244 0.18367525314244 0.84292207651303 1.008 > 73 115 H 0.43367525314244 0.68367525314244 0.84292207651303 1.008 > 73 116 H 0.93367525314244 0.68367525314244 0.84292207651303 1.008 > 73 117 H 0.06632474685756 0.31632474685756 0.84292207651303 1.008 > 77 118 H 0.56632474685756 0.31632474685756 0.84292207651303 1.008 > 77 119 H 0.06632474685756 0.81632474685756 0.84292207651303 1.008 > 77 120 H 0.56632474685756 0.81632474685756 0.84292207651303 1.008 > 77 121 H 0.06632474685756 0.18367525314244 0.65707792348697 1.008 > 81 122 H 0.56632474685756 0.18367525314244 0.65707792348697 1.008 > 81 123 H 0.06632474685756 0.68367525314244 0.65707792348697 1.008 > 81 124 H 0.56632474685756 0.68367525314244 0.65707792348697 1.008 > 81 125 H 0.43367525314244 0.31632474685756 0.65707792348697 1.008 > 85 126 H 0.93367525314244 0.31632474685756 0.65707792348697 1.008 > 85 127 H 0.43367525314244 0.81632474685756 0.65707792348697 1.008 > 85 128 H 0.93367525314244 0.81632474685756 0.65707792348697 1.008 > 85 129 H 0.31632474685756 0.06632474685756 0.65707792348697 1.008 > 89 130 H 0.81632474685756 0.06632474685756 0.65707792348697 1.008 > 89 131 H 0.31632474685756 0.56632474685756 0.65707792348697 1.008 > 89 132 H 0.81632474685756 0.56632474685756 0.65707792348697 1.008 > 89 133 H 0.18367525314244 0.43367525314244 0.65707792348697 1.008 > 93 134 H 0.68367525314244 0.43367525314244 0.65707792348697 1.008 > 93 135 H 0.18367525314244 0.93367525314244 0.65707792348697 1.008 > 93 136 H 0.68367525314244 0.93367525314244 0.65707792348697 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0412177 0.0000000 0.0000000 0.0000000 3.0412177 0.0000000 0.0000000 0.0000000 3.0782138 -------------------------- Born effective charges -------------------------- 1 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 2 Rb 1.0251962 -0.0376558 0.0000000 -0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 3 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 4 Rb 1.0251962 0.0376558 0.0000000 0.0376558 1.0251962 0.0000000 0.0000000 0.0000000 1.0838918 5 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 6 Rb 1.1434495 0.0000000 0.0000000 0.0000000 1.1434495 0.0000000 0.0000000 0.0000000 1.0722997 7 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 8 Mg 1.2153190 0.0000000 0.0000000 0.0000000 1.2153190 0.0000000 0.0000000 0.0000000 1.3112137 9 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 10 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 11 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 12 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 13 H -0.8531220 0.0571799 0.0607683 0.0571799 -0.8531220 -0.0607683 0.0548136 -0.0548136 -0.8792657 14 H -0.8531220 0.0571799 -0.0607683 0.0571799 -0.8531220 0.0607683 -0.0548136 0.0548136 -0.8792657 15 H -0.8531220 -0.0571799 0.0607683 -0.0571799 -0.8531220 0.0607683 0.0548136 0.0548136 -0.8792657 16 H -0.8531220 -0.0571799 -0.0607683 -0.0571799 -0.8531220 -0.0607683 -0.0548136 -0.0548136 -0.8792657 17 H -0.9966731 0.0504853 0.0000000 -0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 18 H -0.9966731 -0.0504853 0.0000000 0.0504853 -0.9966731 0.0000000 0.0000000 0.0000000 -1.0342341 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzy) 0.00000000 (xzy) 0.00000000 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 9.363 ( 0.000 0.000 0.000) 0.000 9.363 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.872 ( 0.000 0.000 0.000) 0.000 15.646 ( 0.000 0.000 0.000) 0.000 15.646 ( 0.000 0.000 0.000) 0.000 15.689 ( 0.000 0.000 0.000) 0.000 16.052 ( 0.000 0.000 0.000) 0.000 16.247 ( 0.000 0.000 0.000) 0.000 17.731 ( 0.000 0.000 0.000) 0.000 17.731 ( 0.000 0.000 0.000) 0.000 18.064 ( 0.000 0.000 0.000) 0.000 18.064 ( 0.000 0.000 0.000) 0.000 18.546 ( 0.000 0.000 0.000) 0.000 19.234 ( 0.000 0.000 0.000) 0.000 19.365 ( 0.000 0.000 0.000) 0.000 20.342 ( 0.000 0.000 0.000) 0.000 20.342 ( 0.000 0.000 0.000) 0.000 36.627 ( 0.000 0.000 0.000) 0.000 36.627 ( 0.000 0.000 0.000) 0.000 37.046 ( 0.000 0.000 0.000) 0.000 37.046 ( 0.000 0.000 0.000) 0.000 37.131 ( 0.000 0.000 0.000) 0.000 37.376 ( 0.000 0.000 0.000) 0.000 39.613 ( 0.000 0.000 0.000) 0.000 39.788 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.000 -7.702 -3.024) 8.275 1.153 ( 0.000 7.702 3.024) 8.275 1.280 ( -0.000 -6.014 -6.352) 8.748 1.280 ( 0.000 6.014 6.352) 8.748 1.636 ( -0.000 -0.053 -2.042) 2.043 1.636 ( 0.000 0.053 2.042) 2.043 1.683 ( -0.000 2.318 -2.127) 3.146 1.683 ( 0.000 -2.318 2.127) 3.146 1.938 ( -0.000 -0.065 -0.953) 0.955 1.938 ( 0.000 0.065 0.953) 0.955 2.016 ( -0.000 -3.083 -1.877) 3.610 2.016 ( 0.000 3.083 1.877) 3.610 2.130 ( -0.000 -11.879 -3.485) 12.380 2.130 ( 0.000 11.879 3.485) 12.380 2.224 ( -0.000 -6.332 0.348) 6.341 2.224 ( 0.000 6.332 -0.348) 6.341 2.720 ( 0.000 -1.300 0.704) 1.479 2.720 ( -0.000 1.300 -0.704) 1.479 4.116 ( -0.000 0.426 -1.392) 1.456 4.116 ( 0.000 -0.426 1.392) 1.456 4.216 ( -0.000 -3.463 -7.140) 7.935 4.216 ( 0.000 3.463 7.140) 7.935 4.936 ( -0.000 0.901 -6.216) 6.281 4.936 ( 0.000 -0.901 6.216) 6.281 7.695 ( -0.000 4.102 -14.966) 15.518 7.695 ( 0.000 -4.102 14.966) 15.518 8.273 ( -0.000 -5.378 -0.745) 5.430 8.273 ( 0.000 5.378 0.745) 5.430 8.546 ( 0.000 -7.196 4.583) 8.532 8.546 ( -0.000 7.196 -4.583) 8.532 13.276 ( -0.000 3.819 -15.175) 15.649 13.276 ( 0.000 -3.819 15.175) 15.649 15.741 ( -0.000 -11.404 -4.896) 12.410 15.741 ( 0.000 11.404 4.896) 12.410 16.277 ( 0.000 -9.121 4.380) 10.118 16.277 ( -0.000 9.121 -4.380) 10.118 17.036 ( -0.000 -1.983 -8.385) 8.617 17.036 ( 0.000 1.983 8.385) 8.617 17.667 ( -0.000 -3.891 -1.204) 4.073 17.667 ( 0.000 3.891 1.204) 4.073 19.026 ( -0.000 8.114 -18.416) 20.124 19.026 ( 0.000 -8.114 18.416) 20.124 20.000 ( 0.000 -23.927 10.090) 25.967 20.000 ( -0.000 23.927 -10.090) 25.967 20.983 ( -0.000 -2.965 -15.891) 16.165 20.983 ( 0.000 2.965 15.891) 16.165 36.602 ( -0.000 0.323 -0.670) 0.744 36.602 ( 0.000 -0.323 0.670) 0.744 37.209 ( -0.000 -0.566 -0.572) 0.805 37.209 ( 0.000 0.566 0.572) 0.805 37.656 ( 0.000 -14.384 3.670) 14.845 37.656 ( -0.000 14.384 -3.670) 14.845 39.818 ( -0.000 3.151 -2.770) 4.195 39.818 ( 0.000 -3.151 2.770) 4.195 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 4.037 -7.457 -7.970) 11.637 1.126 ( 2.427 -8.507 -9.630) 13.077 1.333 ( 2.306 4.843 -1.964) 5.712 1.388 ( 1.477 2.842 2.010) 3.781 1.537 ( -3.951 -3.682 -2.102) 5.795 1.629 ( 0.631 -0.375 0.561) 0.924 1.682 ( 2.470 -2.046 -0.195) 3.213 1.775 ( 3.433 0.936 0.331) 3.574 1.891 ( 4.766 -6.115 -5.344) 9.416 1.914 ( 1.537 -4.780 -6.285) 8.044 1.963 ( 0.072 -0.409 0.734) 0.843 1.996 ( 1.061 -3.483 0.197) 3.646 2.085 ( -0.209 -2.199 1.097) 2.466 2.116 ( 0.081 2.008 -0.818) 2.169 2.271 ( -4.983 5.171 -0.918) 7.240 2.440 ( 3.484 9.505 -0.514) 10.137 2.658 ( -2.555 -2.693 -1.201) 3.901 2.696 ( -0.648 -1.444 -0.238) 1.601 4.087 ( -1.599 -0.291 3.519) 3.876 4.109 ( -1.483 0.854 -0.880) 1.924 4.158 ( 0.863 -2.204 -2.700) 3.591 4.267 ( 1.564 -0.593 9.556) 9.701 5.005 ( -1.779 5.666 -4.043) 7.184 5.025 ( 2.583 5.656 3.665) 7.218 6.668 ( -30.444 -28.548 21.511) 46.952 7.584 ( 3.510 -8.400 20.343) 22.287 7.724 ( -0.378 -4.177 -1.167) 4.354 8.233 ( -21.227 19.429 -12.739) 31.471 8.581 ( 23.804 -21.997 5.022) 32.798 9.688 ( 20.719 12.299 -13.868) 27.800 13.280 ( 0.143 1.553 3.577) 3.902 13.477 ( -3.418 14.658 -31.828) 35.207 15.529 ( -4.841 -4.258 -5.269) 8.327 16.043 ( 1.640 1.948 -1.698) 3.061 16.106 ( 0.192 9.470 3.152) 9.983 16.380 ( -3.028 4.688 -6.183) 8.330 16.661 ( -22.355 -2.097 2.107) 22.552 17.004 ( -12.178 11.015 2.878) 16.670 17.766 ( 7.275 -1.401 -0.885) 7.462 17.979 ( 12.528 8.889 5.757) 16.405 18.621 ( -20.856 -8.332 7.171) 23.575 18.923 ( -10.515 2.112 11.184) 15.495 19.748 ( 17.142 -16.043 -0.936) 23.497 20.295 ( -4.281 6.813 -13.432) 15.658 21.063 ( 12.097 -6.269 6.720) 15.192 21.128 ( 11.329 -4.053 1.394) 12.112 36.596 ( 0.108 -0.287 1.656) 1.684 36.606 ( 0.037 -0.014 -0.843) 0.844 37.197 ( 1.085 -1.443 1.025) 2.076 37.219 ( 1.962 -1.463 -2.523) 3.515 37.392 ( -0.787 -7.367 3.018) 8.000 37.914 ( -7.613 15.210 -2.566) 17.201 39.764 ( 1.280 -2.744 1.305) 3.297 39.878 ( -0.309 2.189 -4.296) 4.832 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 12.357 12.357 0.000) 17.476 0.650 ( 14.330 14.330 0.000) 20.265 0.931 ( 20.561 20.561 0.000) 29.078 1.336 ( 0.438 0.438 0.000) 0.619 1.348 ( 0.990 0.990 0.000) 1.401 1.545 ( 1.546 1.546 0.000) 2.187 1.587 ( -1.737 -1.737 0.000) 2.456 1.643 ( 0.589 0.589 0.000) 0.833 1.740 ( 2.096 2.096 0.000) 2.965 1.761 ( 4.371 4.371 0.000) 6.181 1.929 ( 1.116 1.116 0.000) 1.579 2.079 ( 2.570 2.570 0.000) 3.634 2.101 ( -1.656 -1.656 0.000) 2.342 2.211 ( 0.080 0.080 0.000) 0.113 2.365 ( -4.344 -4.344 0.000) 6.143 2.421 ( -2.007 -2.007 0.000) 2.838 2.586 ( 3.322 3.322 0.000) 4.698 2.630 ( -1.120 -1.120 0.000) 1.584 4.135 ( -2.454 -2.454 0.000) 3.470 4.149 ( -1.785 -1.785 0.000) 2.524 4.181 ( -0.171 -0.171 0.000) 0.242 4.721 ( 0.151 0.151 0.000) 0.213 4.802 ( -4.231 -4.231 0.000) 5.984 5.256 ( -3.398 -3.398 0.000) 4.806 6.822 ( 2.671 2.671 0.000) 3.777 7.473 ( 9.061 9.061 0.000) 12.815 7.890 ( 42.261 42.261 0.000) 59.766 8.303 ( -7.740 -7.740 0.000) 10.946 8.599 ( -33.973 -33.973 0.000) 48.046 9.414 ( 1.993 1.993 0.000) 2.819 12.274 ( 2.782 2.782 0.000) 3.934 13.099 ( 10.348 10.348 0.000) 14.634 15.402 ( -6.159 -6.159 0.000) 8.710 15.872 ( 4.339 4.339 0.000) 6.137 16.094 ( 1.262 1.262 0.000) 1.785 16.210 ( -1.428 -1.428 0.000) 2.020 17.244 ( -18.869 -18.869 0.000) 26.685 17.442 ( -9.849 -9.849 0.000) 13.928 17.726 ( 0.122 0.122 0.000) 0.173 18.175 ( 4.188 4.188 0.000) 5.922 18.731 ( -5.603 -5.603 0.000) 7.924 19.402 ( 13.164 13.164 0.000) 18.617 19.589 ( 12.669 12.669 0.000) 17.916 19.883 ( -20.282 -20.282 0.000) 28.683 20.639 ( 10.724 10.724 0.000) 15.166 21.762 ( 0.265 0.265 0.000) 0.375 36.606 ( -0.895 -0.895 0.000) 1.266 36.645 ( 0.776 0.776 0.000) 1.097 37.065 ( 0.818 0.818 0.000) 1.157 37.129 ( -0.088 -0.088 0.000) 0.124 37.373 ( 0.109 0.109 0.000) 0.155 38.125 ( -4.656 -4.656 0.000) 6.585 39.705 ( 3.686 3.686 0.000) 5.213 39.774 ( -0.590 -0.590 0.000) 0.835 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 9.025 9.025 0.000) 12.764 1.186 ( 10.282 10.282 0.000) 14.541 1.336 ( -0.643 -0.643 0.000) 0.910 1.395 ( 1.015 1.015 0.000) 1.435 1.526 ( -0.700 -0.700 0.000) 0.990 1.583 ( -0.298 -0.298 0.000) 0.422 1.608 ( 8.398 8.398 0.000) 11.876 1.685 ( 1.410 1.410 0.000) 1.994 1.810 ( -2.267 -2.267 0.000) 3.206 1.921 ( -2.270 -2.270 0.000) 3.210 1.964 ( 8.042 8.042 0.000) 11.374 2.039 ( 0.863 0.863 0.000) 1.221 2.167 ( -3.921 -3.921 0.000) 5.545 2.199 ( 1.028 1.028 0.000) 1.453 2.319 ( 5.566 5.566 0.000) 7.871 2.341 ( -1.229 -1.229 0.000) 1.738 2.607 ( 0.558 0.558 0.000) 0.789 2.667 ( -0.485 -0.485 0.000) 0.686 4.015 ( -2.737 -2.737 0.000) 3.870 4.069 ( -1.653 -1.653 0.000) 2.338 4.170 ( -0.246 -0.246 0.000) 0.348 4.587 ( -4.970 -4.970 0.000) 7.029 4.753 ( 2.075 2.075 0.000) 2.934 5.169 ( -1.071 -1.071 0.000) 1.514 6.755 ( -46.576 -46.576 0.000) 65.869 6.967 ( 3.839 3.839 0.000) 5.429 7.842 ( -12.506 -12.506 0.000) 17.687 7.883 ( 8.408 8.408 0.000) 11.890 9.489 ( 1.172 1.172 0.000) 1.657 9.742 ( 37.951 37.951 0.000) 53.671 12.375 ( 1.648 1.648 0.000) 2.331 13.691 ( 15.852 15.852 0.000) 22.418 15.189 ( -3.462 -3.462 0.000) 4.896 16.097 ( 6.559 6.559 0.000) 9.275 16.102 ( -0.703 -0.703 0.000) 0.995 16.165 ( -0.610 -0.610 0.000) 0.863 16.357 ( -20.577 -20.577 0.000) 29.100 17.029 ( -9.235 -9.235 0.000) 13.060 17.756 ( 1.098 1.098 0.000) 1.553 18.273 ( -10.461 -10.461 0.000) 14.795 18.328 ( 2.201 2.201 0.000) 3.112 18.827 ( -25.149 -25.149 0.000) 35.566 20.086 ( 9.140 9.140 0.000) 12.927 20.193 ( 18.076 18.076 0.000) 25.563 21.020 ( 5.741 5.741 0.000) 8.119 21.754 ( -0.820 -0.820 0.000) 1.160 36.565 ( -0.865 -0.865 0.000) 1.223 36.683 ( 0.838 0.838 0.000) 1.186 37.104 ( 0.817 0.817 0.000) 1.156 37.124 ( -0.148 -0.148 0.000) 0.210 37.413 ( 1.979 1.979 0.000) 2.799 37.876 ( -6.329 -6.329 0.000) 8.951 39.747 ( -0.555 -0.555 0.000) 0.784 39.863 ( 3.058 3.058 0.000) 4.325 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.776 ( -0.000 -0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.473 ( -0.000 -0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.952 ( -0.000 -0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 8.078 ( 0.000 0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 12.410 ( 0.000 0.000 0.000) 0.000 14.155 ( 0.000 0.000 0.000) 0.000 15.115 ( 0.000 0.000 0.000) 0.000 15.793 ( 0.000 0.000 0.000) 0.000 16.085 ( 0.000 0.000 0.000) 0.000 16.147 ( 0.000 0.000 0.000) 0.000 16.312 ( 0.000 0.000 0.000) 0.000 16.782 ( 0.000 0.000 0.000) 0.000 17.786 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.137 ( 0.000 0.000 0.000) 0.000 18.400 ( 0.000 0.000 0.000) 0.000 20.291 ( 0.000 0.000 0.000) 0.000 20.655 ( 0.000 0.000 0.000) 0.000 21.110 ( 0.000 0.000 0.000) 0.000 21.721 ( 0.000 0.000 0.000) 0.000 36.544 ( 0.000 0.000 0.000) 0.000 36.703 ( 0.000 0.000 0.000) 0.000 37.120 ( 0.000 0.000 0.000) 0.000 37.123 ( 0.000 0.000 0.000) 0.000 37.506 ( 0.000 0.000 0.000) 0.000 37.681 ( 0.000 0.000 0.000) 0.000 39.735 ( 0.000 0.000 0.000) 0.000 39.932 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.000 -11.727 -12.304) 16.998 0.605 ( -0.000 -12.470 -14.905) 19.433 0.978 ( -0.000 -19.690 -22.100) 29.599 1.347 ( -0.000 1.296 -1.829) 2.241 1.376 ( -0.000 -1.359 -2.496) 2.842 1.543 ( -0.000 -2.233 -0.884) 2.401 1.646 ( -0.000 -0.998 0.096) 1.002 1.672 ( -0.000 -0.621 -3.032) 3.095 1.678 ( 0.000 -2.510 0.903) 2.668 1.716 ( -0.000 -3.727 -4.263) 5.663 1.916 ( -0.000 -1.185 -0.224) 1.206 2.016 ( 0.000 -1.401 2.907) 3.227 2.084 ( 0.000 0.406 2.584) 2.616 2.234 ( -0.000 3.777 -1.030) 3.915 2.418 ( 0.000 4.117 -0.886) 4.212 2.510 ( -0.000 4.420 -3.837) 5.853 2.539 ( -0.000 -4.852 -1.420) 5.056 2.651 ( -0.000 -0.908 -0.230) 0.937 4.147 ( 0.000 0.609 1.966) 2.058 4.161 ( 0.000 1.555 0.708) 1.709 4.167 ( 0.000 1.059 1.418) 1.770 4.350 ( 0.000 -10.635 12.654) 16.529 5.157 ( -0.000 14.861 -8.677) 17.209 5.244 ( 0.000 8.511 3.842) 9.338 6.986 ( 0.000 -28.168 11.446) 30.405 7.008 ( 0.000 -29.938 9.552) 31.424 7.452 ( -0.000 -9.766 -7.079) 12.062 8.088 ( 0.000 2.576 28.164) 28.282 9.296 ( -0.000 15.297 -9.305) 17.905 9.299 ( -0.000 14.774 -10.258) 17.986 13.095 ( -0.000 -5.384 -10.441) 11.747 13.217 ( -0.000 41.345 -59.052) 72.087 15.612 ( 0.000 2.773 1.954) 3.392 15.765 ( -0.000 -6.165 -5.003) 7.940 16.086 ( -0.000 -10.553 -2.309) 10.803 16.276 ( -0.000 4.430 -5.321) 6.924 17.410 ( 0.000 16.702 8.594) 18.783 17.539 ( 0.000 6.907 9.252) 11.545 17.836 ( 0.000 11.570 1.326) 11.646 17.869 ( -0.000 5.246 -4.307) 6.787 18.802 ( 0.000 -22.480 8.258) 23.949 19.224 ( 0.000 -16.133 18.155) 24.288 19.267 ( -0.000 11.153 -4.313) 11.958 20.400 ( -0.000 5.449 -10.627) 11.943 20.497 ( -0.000 -3.712 -10.950) 11.562 21.147 ( 0.000 -24.843 32.404) 40.831 36.615 ( 0.000 0.127 0.708) 0.720 36.616 ( 0.000 -0.137 1.189) 1.197 37.083 ( -0.000 -1.448 -2.461) 2.856 37.135 ( -0.000 -3.343 -0.638) 3.403 37.372 ( 0.000 -3.890 4.328) 5.819 38.282 ( -0.000 17.859 -7.117) 19.225 39.670 ( -0.000 -3.549 -0.804) 3.639 39.825 ( -0.000 0.920 -3.977) 4.081 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 15.483 1.434) 15.549 0.895 ( 0.000 13.650 8.617) 16.142 1.310 ( -0.000 -2.027 -1.561) 2.558 1.353 ( 0.000 8.811 5.585) 10.432 1.434 ( 0.000 7.701 6.920) 10.353 1.604 ( 0.000 2.885 1.283) 3.158 1.675 ( -0.000 1.779 -1.060) 2.071 1.680 ( 0.000 0.064 1.167) 1.169 1.767 ( 0.000 7.388 0.895) 7.442 1.805 ( 0.000 4.255 3.892) 5.766 1.907 ( 0.000 -1.975 2.013) 2.820 2.052 ( -0.000 1.643 -4.471) 4.763 2.126 ( -0.000 4.303 -1.567) 4.580 2.160 ( -0.000 -2.963 -2.226) 3.706 2.313 ( -0.000 -5.622 0.891) 5.692 2.367 ( 0.000 -7.972 2.561) 8.373 2.642 ( 0.000 4.422 1.442) 4.651 2.678 ( 0.000 1.097 1.844) 2.146 4.111 ( 0.000 -1.987 0.890) 2.177 4.121 ( 0.000 -2.052 0.558) 2.127 4.163 ( -0.000 0.219 -1.998) 2.010 4.475 ( -0.000 0.624 -11.896) 11.912 4.892 ( 0.000 -8.863 8.290) 12.136 5.089 ( -0.000 -5.202 -3.784) 6.433 7.503 ( 0.000 5.459 3.901) 6.709 7.766 ( 0.000 36.923 -7.530) 37.683 7.861 ( 0.000 36.666 -6.449) 37.229 8.021 ( -0.000 -2.491 -18.177) 18.347 8.839 ( 0.000 -25.972 9.663) 27.711 8.841 ( 0.000 -27.473 12.344) 30.118 12.825 ( 0.000 -1.883 31.961) 32.016 13.258 ( 0.000 9.852 0.868) 9.890 15.562 ( 0.000 -0.837 1.091) 1.375 15.966 ( 0.000 11.225 2.685) 11.541 16.108 ( -0.000 -9.781 1.553) 9.903 16.201 ( 0.000 2.199 5.958) 6.351 17.103 ( -0.000 -10.169 -5.212) 11.427 17.397 ( -0.000 -6.378 -12.886) 14.378 17.654 ( -0.000 -5.137 0.715) 5.186 17.776 ( 0.000 -5.061 2.691) 5.732 18.988 ( 0.000 -13.555 7.239) 15.366 19.222 ( -0.000 14.962 -15.757) 21.729 19.648 ( -0.000 22.680 -9.702) 24.668 20.193 ( 0.000 -14.305 10.006) 17.457 20.598 ( 0.000 5.274 12.127) 13.224 21.367 ( -0.000 0.574 -19.258) 19.267 36.608 ( -0.000 -0.546 -0.162) 0.569 36.620 ( -0.000 0.166 -1.223) 1.234 37.123 ( 0.000 2.070 3.218) 3.826 37.172 ( 0.000 0.434 3.002) 3.034 37.505 ( -0.000 8.716 -4.582) 9.847 37.932 ( -0.000 -15.242 2.396) 15.429 39.764 ( 0.000 4.908 -0.601) 4.944 39.798 ( 0.000 -1.454 3.224) 3.537 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.364 9.477 4.204) 10.634 1.205 ( 5.067 10.350 -2.592) 11.812 1.271 ( 0.821 -2.409 -5.384) 5.955 1.403 ( 1.581 -1.535 -3.540) 4.170 1.569 ( -4.240 2.143 -0.012) 4.751 1.617 ( 2.725 -0.017 2.437) 3.656 1.715 ( 2.454 -0.901 3.689) 4.521 1.722 ( -0.371 2.024 -1.734) 2.691 1.810 ( -2.723 -0.664 5.013) 5.743 1.913 ( 0.072 0.631 3.986) 4.036 2.071 ( 1.014 3.918 1.854) 4.451 2.108 ( 0.557 -1.083 -4.211) 4.383 2.126 ( 4.768 8.198 -3.614) 10.149 2.160 ( 0.406 -3.330 -0.637) 3.414 2.196 ( -3.028 3.384 -0.535) 4.572 2.290 ( 5.106 -3.039 -1.115) 6.046 2.667 ( -1.432 1.030 1.878) 2.577 2.702 ( -1.649 0.221 0.549) 1.752 4.042 ( -2.251 -1.648 2.490) 3.739 4.084 ( -0.593 -0.779 2.320) 2.518 4.172 ( 0.487 0.398 -0.557) 0.840 4.386 ( 0.093 -7.376 -7.590) 10.584 4.822 ( 1.775 1.719 5.586) 6.108 5.050 ( 1.185 -0.699 -3.352) 3.624 6.984 ( -40.377 -39.853 18.170) 59.571 7.587 ( 0.033 -8.774 2.966) 9.262 7.764 ( -16.395 8.544 -0.880) 18.509 7.912 ( -23.594 19.120 -12.145) 32.707 9.003 ( 31.742 -25.521 9.437) 41.809 9.505 ( 36.486 29.171 -9.978) 47.768 12.916 ( -4.924 11.833 15.652) 20.230 13.606 ( 6.920 14.036 -10.924) 19.085 15.555 ( -7.378 11.167 6.932) 15.073 15.821 ( 0.543 -13.047 -3.004) 13.399 16.186 ( -1.663 0.407 1.408) 2.217 16.265 ( -4.373 9.067 1.430) 10.168 16.682 ( -20.279 -0.725 -0.057) 20.292 17.054 ( -12.584 -1.421 -13.303) 18.367 17.723 ( 7.467 1.098 5.904) 9.582 17.886 ( 11.362 -7.075 -1.688) 13.491 18.606 ( -10.071 -6.320 7.603) 14.113 18.971 ( -28.984 -9.519 -5.304) 30.964 20.016 ( 11.456 -3.418 -1.637) 12.067 20.218 ( 8.555 16.606 -3.664) 19.036 20.862 ( 12.766 -3.136 11.217) 17.281 21.428 ( 9.731 -4.881 -11.112) 15.556 36.579 ( -0.867 -0.574 0.763) 1.289 36.639 ( 1.122 -0.136 -1.721) 2.059 37.154 ( 0.003 -0.090 3.421) 3.422 37.198 ( 2.006 1.085 3.990) 4.595 37.533 ( -6.095 -2.652 0.701) 6.684 37.754 ( -1.230 2.933 -5.939) 6.737 39.766 ( 0.033 -1.325 2.282) 2.639 39.879 ( 0.882 3.982 -2.096) 4.586 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 13.477 6.994 -1.620) 15.270 0.944 ( 12.638 5.388 -5.445) 14.778 1.322 ( -2.187 1.137 0.761) 2.579 1.395 ( 2.442 1.600 -1.316) 3.202 1.515 ( 6.777 4.448 -5.067) 9.560 1.543 ( 4.398 -0.697 -3.137) 5.447 1.677 ( 1.735 0.602 -0.249) 1.854 1.699 ( 1.564 0.606 -7.354) 7.543 1.812 ( 7.965 3.646 -0.910) 8.807 1.831 ( 1.802 2.476 -0.302) 3.077 1.928 ( -1.845 1.544 -1.824) 3.019 2.064 ( 3.021 -0.988 3.450) 4.691 2.122 ( 1.939 1.290 2.115) 3.146 2.159 ( -1.235 0.143 3.678) 3.882 2.260 ( -5.130 -4.422 -0.205) 6.775 2.400 ( -5.963 2.804 -3.513) 7.467 2.631 ( 1.851 -1.986 -1.051) 2.911 2.676 ( 2.255 0.583 -1.394) 2.714 4.084 ( -2.336 -2.131 -1.079) 3.341 4.112 ( -1.648 -1.038 -0.818) 2.112 4.158 ( 0.580 -0.333 1.997) 2.106 4.491 ( -1.028 0.908 11.260) 11.344 4.861 ( -5.930 -2.347 -7.818) 10.089 5.117 ( -5.015 2.178 3.416) 6.447 7.041 ( 28.777 -24.722 13.988) 40.435 7.649 ( -2.512 4.224 -6.414) 8.080 7.936 ( -17.305 -19.614 5.491) 26.727 7.964 ( -20.723 -26.978 -2.628) 34.120 8.739 ( 40.134 41.984 7.602) 58.576 9.417 ( -12.886 18.611 -11.017) 25.175 12.780 ( -0.339 -3.355 -31.760) 31.939 13.349 ( 10.421 8.332 2.737) 13.620 15.418 ( 2.348 -9.846 -4.654) 11.141 16.002 ( 6.822 3.188 -1.344) 7.649 16.124 ( -9.688 1.480 -1.143) 9.866 16.215 ( 1.142 0.679 -7.158) 7.280 16.782 ( -10.797 -24.000 7.202) 27.284 17.163 ( -7.363 -13.588 9.334) 18.055 17.730 ( -1.230 5.298 -2.388) 5.940 18.061 ( -8.444 14.455 2.399) 16.912 18.668 ( -0.388 -20.577 -0.515) 20.587 19.205 ( -10.899 -12.055 13.280) 20.987 19.796 ( 21.323 13.577 3.884) 25.575 20.029 ( 0.831 -1.669 -11.090) 11.246 20.872 ( 2.496 15.100 -9.004) 17.757 21.494 ( -0.076 8.394 17.363) 19.286 36.592 ( -0.601 -0.876 -0.412) 1.139 36.636 ( 0.316 0.905 1.847) 2.081 37.134 ( 1.744 0.971 -3.688) 4.193 37.183 ( 0.579 0.895 -3.499) 3.658 37.435 ( 5.695 -4.434 1.106) 7.302 37.917 ( -11.847 -2.613 2.295) 12.347 39.786 ( 2.825 1.293 -0.115) 3.109 39.798 ( 0.184 0.496 -2.214) 2.276 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.710 -1.710 -6.895) 7.307 1.313 ( -0.079 0.079 0.004) 0.112 1.368 ( 1.682 -1.682 -2.454) 3.418 1.456 ( 0.124 -0.124 -3.920) 3.924 1.553 ( -2.370 2.370 1.521) 3.680 1.580 ( 0.495 -0.495 -4.696) 4.748 1.717 ( 3.427 -3.427 2.127) 5.293 1.755 ( -2.058 2.058 2.255) 3.683 1.771 ( -1.548 1.548 9.744) 9.987 1.933 ( -1.083 1.083 5.877) 6.074 1.984 ( 0.417 -0.417 0.476) 0.758 2.097 ( 0.829 -0.829 -6.244) 6.353 2.166 ( 3.897 -3.897 -2.268) 5.959 2.179 ( -4.555 4.555 -1.352) 6.582 2.324 ( 4.815 -4.815 -6.287) 9.267 2.526 ( -2.315 2.315 -0.258) 3.284 2.548 ( -2.184 2.184 0.492) 3.128 2.668 ( -0.661 0.661 1.183) 1.507 3.985 ( -0.457 0.457 3.048) 3.116 4.068 ( -0.671 0.671 2.556) 2.726 4.189 ( 0.370 -0.370 0.704) 0.877 4.285 ( 3.627 -3.627 -5.224) 7.321 4.982 ( -0.009 0.009 3.223) 3.223 5.066 ( -0.505 0.505 -2.731) 2.822 5.770 ( -3.106 3.106 22.759) 23.179 7.544 ( 17.658 -17.658 6.098) 25.705 7.629 ( -2.343 2.343 4.401) 5.509 7.869 ( -36.376 36.376 -16.935) 54.159 9.072 ( 27.522 -27.522 8.973) 39.942 10.264 ( 6.635 -6.635 -12.192) 15.385 13.005 ( -10.611 10.611 12.179) 19.326 13.915 ( -2.866 2.866 -16.617) 17.104 15.615 ( -0.671 0.671 -3.501) 3.627 15.676 ( -15.137 15.137 9.295) 23.338 16.148 ( 1.253 -1.253 -1.529) 2.340 16.204 ( -0.423 0.423 0.139) 0.615 16.443 ( -8.618 8.618 3.923) 12.804 16.998 ( -10.432 10.432 -19.715) 24.623 17.895 ( 1.808 -1.808 4.364) 5.058 17.957 ( -2.544 2.544 8.228) 8.980 18.146 ( 1.869 -1.869 3.891) 4.704 18.577 ( -5.897 5.897 3.011) 8.867 20.138 ( 8.261 -8.261 -5.838) 13.060 20.524 ( 0.232 -0.232 -8.869) 8.875 20.945 ( 10.842 -10.842 14.931) 21.402 21.501 ( 5.815 -5.815 -7.584) 11.187 36.561 ( -0.068 0.068 1.275) 1.279 36.651 ( 0.747 -0.747 -2.088) 2.340 37.148 ( 0.539 -0.539 3.377) 3.462 37.269 ( -0.009 0.009 6.763) 6.763 37.380 ( 3.326 -3.326 -3.615) 5.932 37.794 ( -9.261 9.261 -5.022) 14.027 39.751 ( 0.638 -0.638 1.848) 2.057 39.937 ( -1.364 1.364 -2.746) 3.355 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 5.990 3.052 -3.423) 7.544 1.299 ( -2.524 1.723 1.819) 3.556 1.337 ( 7.056 6.461 2.844) 9.981 1.442 ( -0.571 1.688 3.597) 4.015 1.482 ( 2.926 -3.503 -1.409) 4.777 1.633 ( -2.848 -2.036 3.984) 5.304 1.693 ( 1.910 -2.452 -6.418) 7.131 1.761 ( 0.851 2.164 -5.994) 6.429 1.809 ( -4.483 2.816 -1.580) 5.525 1.914 ( 0.398 0.309 -7.320) 7.337 2.004 ( -0.206 -5.042 -0.334) 5.057 2.091 ( -0.591 -3.368 2.691) 4.351 2.142 ( -0.299 0.007 4.903) 4.912 2.219 ( -0.638 2.922 5.367) 6.145 2.289 ( 12.390 9.346 -1.984) 15.646 2.413 ( -2.603 5.499 1.006) 6.166 2.627 ( -1.027 -3.468 -0.398) 3.639 2.639 ( -0.163 -3.136 -0.058) 3.140 3.994 ( -1.247 -1.885 -2.494) 3.366 4.062 ( -0.275 -1.212 -1.321) 1.814 4.176 ( 1.198 -0.174 -0.499) 1.309 4.383 ( -5.166 -0.366 6.831) 8.573 4.895 ( 5.158 5.171 -5.113) 8.916 5.090 ( -2.703 2.410 2.787) 4.570 6.119 ( -31.462 -34.488 -21.707) 51.483 7.147 ( 27.988 -23.628 17.746) 40.700 7.653 ( -4.278 -7.566 -3.241) 9.276 7.843 ( -7.644 11.305 2.950) 13.962 9.497 ( -12.689 14.366 -11.358) 22.280 10.161 ( 16.383 22.653 15.120) 31.783 12.811 ( 6.869 -3.750 -24.550) 25.767 13.814 ( 7.745 11.171 15.298) 20.464 15.341 ( 9.832 -10.364 -9.197) 16.990 15.790 ( -14.138 -4.756 7.381) 16.643 16.177 ( -1.252 0.188 -1.230) 1.765 16.223 ( 1.546 1.102 0.278) 1.918 16.294 ( 5.687 -11.801 -6.406) 14.582 16.808 ( 2.869 -10.786 13.424) 17.458 17.830 ( 2.052 2.305 -5.990) 6.738 18.021 ( -7.025 1.244 2.347) 7.510 18.347 ( -9.986 -13.346 -3.234) 16.979 18.471 ( 0.910 -13.048 1.853) 13.211 20.225 ( 0.356 7.665 -0.890) 7.725 20.444 ( 8.916 10.588 6.180) 15.159 21.112 ( -4.171 8.628 -9.492) 13.488 21.590 ( -2.877 4.560 9.108) 10.585 36.564 ( -0.349 -0.460 -1.299) 1.421 36.658 ( -0.004 0.650 2.658) 2.736 37.165 ( -0.832 1.063 -4.675) 4.866 37.231 ( 2.404 0.206 -6.873) 7.284 37.441 ( 0.812 -1.232 2.163) 2.618 37.682 ( -1.538 -4.942 7.130) 8.811 39.766 ( -0.759 -0.027 -2.692) 2.797 39.898 ( 2.240 0.667 2.382) 3.337 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -10.815 10.815 6.390) 16.576 0.698 ( -9.159 9.159 11.584) 17.377 1.182 ( -15.169 15.169 17.569) 27.728 1.353 ( 0.175 -0.175 1.434) 1.456 1.383 ( -1.310 1.310 3.539) 3.994 1.527 ( 0.667 -0.667 -1.323) 1.625 1.649 ( -0.737 0.737 0.531) 1.170 1.672 ( -0.758 0.758 7.193) 7.273 1.712 ( -2.620 2.620 -1.960) 4.192 1.775 ( -3.564 3.564 1.373) 5.225 1.934 ( -1.352 1.352 0.410) 1.955 2.027 ( -0.705 0.705 -3.183) 3.335 2.083 ( -0.629 0.629 -2.283) 2.450 2.203 ( 2.314 -2.314 -0.411) 3.298 2.366 ( 4.429 -4.429 0.185) 6.266 2.485 ( 1.289 -1.289 4.982) 5.305 2.608 ( -3.235 3.235 1.884) 4.947 2.625 ( 1.047 -1.047 -0.397) 1.533 4.134 ( 2.007 -2.007 -0.169) 2.843 4.143 ( 0.754 -0.754 -0.807) 1.337 4.156 ( 0.682 -0.682 -2.135) 2.343 4.433 ( -5.304 5.304 -13.236) 15.214 5.040 ( 8.996 -8.996 9.164) 15.679 5.219 ( 3.235 -3.235 -3.449) 5.729 6.679 ( -1.712 1.712 -12.837) 13.063 7.528 ( -7.374 7.374 4.671) 11.426 7.784 ( -41.238 41.238 -8.985) 59.008 8.047 ( 3.626 -3.626 -23.832) 24.377 8.750 ( 31.376 -31.376 12.701) 46.155 9.531 ( -2.731 2.731 10.140) 10.851 12.954 ( 15.263 -15.263 50.361) 54.792 13.166 ( -6.359 6.359 6.185) 10.914 15.444 ( 5.310 -5.310 3.569) 8.315 15.881 ( -4.523 4.523 1.250) 6.517 16.159 ( -4.110 4.110 5.856) 8.251 16.255 ( 2.540 -2.540 4.669) 5.891 17.136 ( 19.228 -19.228 -10.021) 28.981 17.354 ( 10.849 -10.849 -6.730) 16.754 17.748 ( 0.043 -0.043 0.938) 0.940 18.155 ( -4.038 4.038 -1.862) 6.006 18.686 ( 4.063 -4.063 -4.920) 7.564 19.297 ( -5.048 5.048 -21.017) 22.196 19.410 ( -11.140 11.140 1.394) 15.816 20.118 ( 11.312 -11.312 15.848) 22.518 20.739 ( -10.022 10.022 9.008) 16.793 21.376 ( -11.852 11.852 -27.876) 32.528 36.604 ( 0.582 -0.582 -0.144) 0.836 36.627 ( -0.530 0.530 -1.583) 1.752 37.098 ( -1.327 1.327 2.919) 3.471 37.158 ( -1.615 1.615 1.434) 2.696 37.369 ( -0.634 0.634 -1.648) 1.876 38.159 ( 9.855 -9.855 2.895) 14.234 39.706 ( -3.131 3.131 0.207) 4.432 39.817 ( 0.704 -0.704 3.869) 3.995 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.000 -7.674 -10.197) 12.762 1.106 ( -0.000 -8.704 -10.900) 13.949 1.306 ( -0.000 5.578 -1.503) 5.777 1.368 ( 0.000 2.131 1.739) 2.750 1.600 ( -0.000 -3.682 -5.544) 6.655 1.603 ( 0.000 -2.972 1.285) 3.238 1.647 ( 0.000 -0.982 1.651) 1.921 1.732 ( -0.000 1.456 -2.790) 3.147 1.826 ( -0.000 -9.745 -4.732) 10.833 1.905 ( -0.000 -2.729 -4.611) 5.358 1.965 ( -0.000 -1.922 -3.997) 4.435 1.972 ( 0.000 -1.237 2.635) 2.911 2.098 ( 0.000 -3.276 1.002) 3.426 2.116 ( 0.000 3.932 1.247) 4.125 2.331 ( 0.000 6.016 -0.987) 6.097 2.400 ( 0.000 10.077 -0.484) 10.088 2.664 ( -0.000 -3.770 -0.309) 3.782 2.720 ( -0.000 -1.191 -1.783) 2.144 4.106 ( 0.000 -0.750 3.252) 3.337 4.128 ( 0.000 0.585 0.107) 0.594 4.148 ( -0.000 -1.906 -2.800) 3.387 4.246 ( 0.000 -1.524 9.781) 9.899 4.984 ( 0.000 5.058 6.027) 7.869 5.037 ( -0.000 8.427 -5.585) 10.109 7.422 ( 0.000 -24.884 30.011) 38.985 7.445 ( 0.000 -33.317 8.921) 34.491 7.654 ( 0.000 -24.926 11.432) 27.423 7.794 ( -0.000 -12.353 -0.077) 12.354 9.075 ( -0.000 26.553 -12.178) 29.213 9.142 ( -0.000 25.988 -15.498) 30.258 13.283 ( -0.000 3.071 -1.563) 3.446 13.521 ( -0.000 20.933 -31.704) 37.991 15.591 ( -0.000 -3.195 -1.387) 3.483 16.031 ( -0.000 2.646 -2.284) 3.496 16.108 ( 0.000 6.142 1.707) 6.375 16.388 ( -0.000 -0.570 -12.009) 12.023 17.042 ( -0.000 3.021 -1.192) 3.247 17.139 ( 0.000 7.946 11.541) 14.012 17.646 ( 0.000 2.508 1.735) 3.049 17.774 ( 0.000 5.327 2.624) 5.938 18.828 ( 0.000 -11.029 20.298) 23.101 19.205 ( -0.000 9.112 -13.925) 16.641 19.423 ( 0.000 -29.247 11.775) 31.529 20.417 ( -0.000 14.599 -9.170) 17.241 20.877 ( -0.000 -6.070 -14.030) 15.287 20.959 ( 0.000 -6.229 17.622) 18.691 36.595 ( 0.000 -0.327 1.025) 1.076 36.606 ( -0.000 -0.067 -0.019) 0.070 37.183 ( -0.000 -1.738 -1.420) 2.244 37.201 ( 0.000 -1.425 0.348) 1.467 37.401 ( 0.000 -9.278 4.171) 10.172 38.002 ( 0.000 17.524 -4.046) 17.985 39.750 ( 0.000 -3.118 0.775) 3.213 39.880 ( -0.000 2.600 -4.321) 5.043 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 18.974 0.000) 18.974 0.463 ( 0.000 20.777 0.000) 20.777 0.654 ( 0.000 29.507 0.000) 29.507 1.327 ( 0.000 0.318 0.000) 0.318 1.342 ( 0.000 1.637 0.000) 1.637 1.527 ( 0.000 2.059 0.000) 2.059 1.642 ( 0.000 1.072 0.000) 1.072 1.645 ( 0.000 1.399 0.000) 1.399 1.674 ( 0.000 3.664 0.000) 3.664 1.708 ( 0.000 1.106 0.000) 1.106 1.914 ( 0.000 0.717 0.000) 0.717 2.052 ( 0.000 2.191 0.000) 2.191 2.126 ( -0.000 -1.575 -0.000) 1.575 2.210 ( -0.000 -0.671 -0.000) 0.671 2.403 ( -0.000 -4.484 -0.000) 4.484 2.468 ( -0.000 -3.707 -0.000) 3.707 2.522 ( 0.000 4.366 0.000) 4.366 2.651 ( -0.000 -0.062 -0.000) 0.062 4.166 ( -0.000 -2.358 -0.000) 2.358 4.167 ( -0.000 -2.162 -0.000) 2.162 4.184 ( 0.000 0.024 0.000) 0.024 4.719 ( 0.000 0.072 0.000) 0.072 4.842 ( -0.000 -5.123 -0.000) 5.123 5.285 ( -0.000 -8.402 -0.000) 8.402 7.113 ( 0.000 29.318 0.000) 29.318 7.131 ( 0.000 29.657 0.000) 29.657 7.354 ( 0.000 7.332 0.000) 7.332 8.390 ( -0.000 -6.957 -0.000) 6.957 9.182 ( -0.000 -16.302 -0.000) 16.302 9.186 ( -0.000 -15.934 -0.000) 15.934 12.251 ( 0.000 5.312 0.000) 5.312 12.981 ( 0.000 9.587 0.000) 9.587 15.640 ( -0.000 -4.109 -0.000) 4.109 15.712 ( 0.000 6.484 0.000) 6.484 16.080 ( 0.000 2.405 0.000) 2.405 16.220 ( -0.000 -3.001 -0.000) 3.001 17.508 ( -0.000 -16.950 -0.000) 16.950 17.692 ( -0.000 -3.445 -0.000) 3.445 17.748 ( -0.000 -1.005 -0.000) 1.005 17.846 ( -0.000 -12.582 -0.000) 12.582 18.885 ( 0.000 23.428 0.000) 23.428 19.223 ( -0.000 -12.155 -0.000) 12.155 19.432 ( 0.000 15.416 0.000) 15.416 20.278 ( -0.000 -5.179 -0.000) 5.179 20.370 ( 0.000 2.509 0.000) 2.509 21.714 ( -0.000 -3.626 -0.000) 3.626 36.623 ( -0.000 -0.429 -0.000) 0.429 36.630 ( 0.000 0.208 0.000) 0.208 37.055 ( 0.000 0.931 0.000) 0.931 37.130 ( -0.000 -0.091 -0.000) 0.091 37.420 ( 0.000 4.115 0.000) 4.115 38.137 ( -0.000 -8.282 -0.000) 8.282 39.662 ( 0.000 4.182 0.000) 4.182 39.781 ( -0.000 -0.654 -0.000) 0.654 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 5.774 14.364 0.000) 15.481 0.974 ( 8.572 14.726 -0.000) 17.039 1.339 ( 0.189 0.175 -0.000) 0.258 1.368 ( 11.610 17.394 -0.000) 20.913 1.389 ( 0.190 2.458 0.000) 2.466 1.578 ( -4.701 0.722 0.000) 4.756 1.585 ( 0.346 1.912 0.000) 1.943 1.673 ( -0.457 2.223 0.000) 2.269 1.814 ( 4.495 5.911 -0.000) 7.426 1.828 ( 1.473 1.817 -0.000) 2.339 1.905 ( 1.739 -3.857 -0.000) 4.231 2.109 ( -3.384 2.899 0.000) 4.456 2.150 ( 3.028 2.911 -0.000) 4.200 2.218 ( 2.979 1.215 -0.000) 3.218 2.256 ( -3.656 -5.356 0.000) 6.484 2.337 ( 0.913 -5.748 -0.000) 5.820 2.621 ( -1.077 1.157 0.000) 1.581 2.658 ( 0.698 2.363 0.000) 2.464 4.073 ( -2.376 -3.077 0.000) 3.887 4.102 ( -1.207 -2.337 -0.000) 2.630 4.180 ( -0.416 0.131 0.000) 0.436 4.666 ( -2.314 -8.054 -0.000) 8.380 4.728 ( 0.577 0.633 -0.000) 0.857 5.153 ( 1.795 -5.025 -0.000) 5.336 7.200 ( -24.190 29.359 0.000) 38.041 7.545 ( 2.918 -14.457 -0.000) 14.749 7.850 ( -37.038 -26.030 0.000) 45.270 8.090 ( -9.156 -10.911 0.000) 14.244 8.827 ( 44.816 42.719 -0.000) 61.915 9.295 ( 17.846 -12.414 -0.000) 21.739 12.408 ( -3.019 10.616 0.000) 11.037 13.379 ( 11.587 14.913 -0.000) 18.885 15.367 ( -11.978 1.720 0.000) 12.101 15.990 ( 3.686 8.385 0.000) 9.159 16.093 ( 0.569 -6.593 -0.000) 6.617 16.150 ( 0.856 -0.271 -0.000) 0.898 16.867 ( -22.822 -13.508 0.000) 26.520 17.280 ( -14.246 -5.760 0.000) 15.366 17.695 ( 4.868 -2.440 -0.000) 5.445 18.084 ( 15.616 -8.375 -0.000) 17.720 18.657 ( -18.144 -3.905 0.000) 18.559 19.358 ( -17.105 -17.327 0.000) 24.348 19.869 ( 4.668 17.867 0.000) 18.467 19.879 ( 8.894 12.760 -0.000) 15.554 20.772 ( 16.736 1.752 -0.000) 16.828 21.697 ( 5.854 -5.659 -0.000) 8.142 36.588 ( -1.258 -0.820 0.000) 1.502 36.658 ( 1.394 0.398 -0.000) 1.450 37.093 ( 0.482 1.795 0.000) 1.859 37.126 ( -0.056 -0.242 -0.000) 0.248 37.447 ( -5.431 5.879 0.000) 8.003 37.952 ( 0.246 -9.898 -0.000) 9.901 39.758 ( -0.418 -0.836 -0.000) 0.935 39.800 ( 2.483 4.884 0.000) 5.479 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 3.385 -3.385 -14.924) 15.673 0.968 ( 5.071 -5.071 -13.552) 15.333 1.382 ( -0.558 0.558 -1.174) 1.414 1.422 ( 1.780 -1.780 -4.458) 5.120 1.498 ( -2.005 2.005 1.472) 3.195 1.559 ( 6.695 -6.695 -10.924) 14.456 1.649 ( 1.182 -1.182 0.798) 1.852 1.687 ( 3.986 -3.986 -1.388) 5.805 1.822 ( 1.187 -1.187 -3.425) 3.815 1.843 ( 2.290 -2.290 -8.221) 8.836 1.943 ( 1.554 -1.554 -0.648) 2.291 1.962 ( 0.543 -0.543 3.552) 3.634 2.043 ( 0.532 -0.532 0.531) 0.920 2.198 ( -3.862 3.862 0.008) 5.462 2.376 ( -4.540 4.540 -0.834) 6.475 2.578 ( -0.196 0.196 -3.252) 3.264 2.619 ( -0.964 0.964 0.013) 1.363 2.650 ( 1.348 -1.348 -2.063) 2.809 4.082 ( 0.003 -0.003 4.167) 4.167 4.127 ( -0.723 0.723 0.441) 1.113 4.137 ( 0.138 -0.138 0.335) 0.388 4.210 ( 3.732 -3.732 8.776) 10.241 5.120 ( -3.143 3.143 4.662) 6.441 5.170 ( -6.729 6.729 -2.954) 9.964 6.345 ( -1.449 1.449 18.918) 19.029 7.406 ( 7.039 -7.039 36.105) 37.453 7.576 ( 42.406 -42.406 10.351) 60.858 7.636 ( 2.953 -2.953 -5.384) 6.814 9.043 ( -27.878 27.878 -14.554) 42.026 9.768 ( 4.420 -4.420 -11.610) 13.186 13.330 ( -2.544 2.544 -9.245) 9.920 13.902 ( -22.544 22.544 -38.780) 50.203 15.512 ( -2.250 2.250 -2.290) 3.921 15.945 ( 3.684 -3.684 -5.281) 7.418 16.308 ( 1.912 -1.912 -8.059) 8.501 16.400 ( -0.126 0.126 -8.663) 8.665 16.866 ( -20.412 20.412 15.355) 32.696 17.241 ( -10.377 10.377 2.587) 14.901 17.740 ( 1.145 -1.145 1.698) 2.346 18.101 ( 3.605 -3.605 3.314) 6.081 18.508 ( -1.125 1.125 12.590) 12.690 18.842 ( 6.920 -6.920 21.541) 23.660 19.495 ( 7.391 -7.391 -7.677) 12.969 20.450 ( -9.132 9.132 -15.714) 20.340 20.845 ( 13.562 -13.562 19.293) 27.205 20.978 ( 9.559 -9.559 -9.214) 16.359 36.592 ( 0.155 -0.155 1.651) 1.665 36.602 ( 0.313 -0.313 0.035) 0.444 37.167 ( 1.402 -1.402 0.514) 2.048 37.168 ( 2.326 -2.326 -3.461) 4.775 37.293 ( 2.617 -2.617 4.959) 6.188 38.222 ( -12.239 12.239 -2.859) 17.543 39.713 ( 1.892 -1.892 -0.391) 2.704 39.914 ( -1.099 1.099 -5.020) 5.255 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 3.420 7.005 0.000) 7.795 1.332 ( -1.246 0.598 0.000) 1.382 1.373 ( 5.689 6.015 -0.000) 8.280 1.443 ( -1.726 3.639 0.000) 4.027 1.515 ( -0.616 -0.424 0.000) 0.748 1.588 ( -2.565 1.109 0.000) 2.794 1.681 ( 4.711 -0.343 -0.000) 4.723 1.740 ( 1.665 2.333 -0.000) 2.867 1.763 ( -4.534 -1.414 0.000) 4.750 1.809 ( 1.094 -5.461 -0.000) 5.570 2.002 ( -4.423 -0.765 0.000) 4.489 2.118 ( -3.855 0.470 0.000) 3.884 2.200 ( 1.098 -0.796 -0.000) 1.356 2.252 ( 7.461 6.060 -0.000) 9.612 2.308 ( 4.653 3.991 -0.000) 6.130 2.407 ( 5.445 1.979 -0.000) 5.794 2.622 ( -4.034 -2.526 0.000) 4.760 2.640 ( -0.896 0.714 0.000) 1.146 3.966 ( -1.947 -1.651 0.000) 2.552 4.041 ( -0.854 -0.855 0.000) 1.208 4.178 ( -0.764 0.901 0.000) 1.181 4.468 ( -0.387 -5.799 -0.000) 5.812 4.834 ( 5.563 5.891 -0.000) 8.103 5.119 ( 2.009 -2.558 -0.000) 3.252 5.877 ( -37.167 -32.934 0.000) 49.659 7.325 ( -19.931 26.506 0.000) 33.163 7.630 ( -13.162 -5.161 0.000) 14.137 7.871 ( 17.032 -10.714 -0.000) 20.122 9.376 ( 13.445 -11.529 -0.000) 17.711 10.336 ( 26.771 15.807 -0.000) 31.089 12.528 ( -9.648 12.725 0.000) 15.969 13.974 ( 13.419 9.145 -0.000) 16.239 15.241 ( -10.609 8.565 0.000) 13.635 15.863 ( -1.664 -13.707 -0.000) 13.808 16.154 ( -1.195 1.060 0.000) 1.597 16.215 ( 4.286 1.936 -0.000) 4.703 16.253 ( -16.805 3.379 0.000) 17.141 16.969 ( -12.431 6.949 0.000) 14.242 17.752 ( 3.315 -1.388 -0.000) 3.594 18.044 ( 1.142 -7.373 -0.000) 7.461 18.309 ( -12.888 -12.443 0.000) 17.914 18.490 ( -12.291 -0.299 0.000) 12.295 20.228 ( 5.534 3.632 -0.000) 6.619 20.510 ( 11.788 10.293 -0.000) 15.649 21.009 ( 9.667 -6.591 -0.000) 11.700 21.689 ( 3.583 -4.372 -0.000) 5.653 36.551 ( -0.629 -0.407 0.000) 0.749 36.691 ( 1.112 -0.157 -0.000) 1.123 37.120 ( 0.020 -0.218 -0.000) 0.218 37.138 ( -0.847 2.344 0.000) 2.492 37.471 ( 0.547 1.071 0.000) 1.203 37.759 ( -4.741 -1.853 0.000) 5.090 39.737 ( -0.195 -0.391 -0.000) 0.437 39.923 ( 0.783 2.496 0.000) 2.616 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -7.260 3.446 1.625) 8.199 1.190 ( 7.260 3.446 -1.625) 8.199 1.296 ( 5.811 1.495 -6.052) 8.522 1.296 ( -5.811 1.495 6.052) 8.522 1.606 ( 2.409 -1.987 -2.588) 4.056 1.606 ( -2.409 -1.987 2.588) 4.056 1.729 ( -0.082 3.052 -1.102) 3.246 1.729 ( 0.082 3.052 1.102) 3.246 1.939 ( 0.967 0.153 -4.704) 4.805 1.939 ( -0.967 0.153 4.704) 4.805 2.031 ( -2.816 1.086 -0.849) 3.135 2.031 ( 2.816 1.086 0.849) 3.135 2.147 ( -5.551 -1.153 -0.652) 5.706 2.147 ( 5.551 -1.153 0.652) 5.706 2.226 ( 0.044 3.063 -2.427) 3.908 2.226 ( -0.044 3.063 2.427) 3.908 2.701 ( 0.561 -1.865 -0.898) 2.144 2.701 ( -0.561 -1.865 0.898) 2.144 4.094 ( -0.501 -1.870 -1.984) 2.772 4.094 ( 0.501 -1.870 1.984) 2.772 4.227 ( 3.560 0.888 -6.600) 7.551 4.227 ( -3.560 0.888 6.600) 7.551 4.950 ( 0.720 1.500 -6.095) 6.318 4.950 ( -0.720 1.500 6.095) 6.318 7.411 ( -36.122 -36.677 -20.210) 55.303 7.411 ( 36.122 -36.677 20.210) 55.303 7.763 ( -0.490 -4.912 -2.582) 5.571 7.763 ( 0.490 -4.912 2.582) 5.571 9.251 ( -27.905 33.677 -13.564) 45.791 9.251 ( 27.905 33.677 13.564) 45.791 13.292 ( -3.550 1.939 -18.695) 19.128 13.292 ( 3.550 1.939 18.695) 19.128 15.715 ( 12.687 -3.187 -7.180) 14.922 15.715 ( -12.687 -3.187 7.180) 14.922 16.238 ( -6.346 -3.110 -2.792) 7.599 16.238 ( 6.346 -3.110 2.792) 7.599 16.790 ( 1.135 -15.924 -10.224) 18.957 16.790 ( -1.135 -15.924 10.224) 18.957 17.828 ( 4.753 9.153 -4.057) 11.083 17.828 ( -4.753 9.153 4.057) 11.083 18.799 ( -1.595 -18.345 -9.931) 20.922 18.799 ( 1.595 -18.345 9.931) 20.922 20.086 ( -13.514 8.363 -7.112) 17.411 20.086 ( 13.514 8.363 7.112) 17.411 21.146 ( 0.328 11.632 -15.124) 19.082 21.146 ( -0.328 11.632 15.124) 19.082 36.603 ( -0.258 0.035 -1.554) 1.576 36.603 ( 0.258 0.035 1.554) 1.576 37.223 ( -0.671 1.373 -2.064) 2.568 37.223 ( 0.671 1.373 2.064) 2.568 37.610 ( -8.642 -4.024 -6.013) 11.271 37.610 ( 8.642 -4.024 6.013) 11.271 39.824 ( -2.732 0.499 -3.052) 4.126 39.824 ( 2.732 0.499 3.052) 4.126 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -6.849 6.849 2.886) 10.106 1.219 ( -5.761 5.761 7.008) 10.747 1.373 ( -0.044 0.044 0.895) 0.897 1.409 ( 1.662 -1.662 -1.603) 2.845 1.470 ( -0.642 0.642 4.284) 4.379 1.621 ( 1.912 -1.912 -3.206) 4.194 1.728 ( -2.317 2.317 1.047) 3.440 1.831 ( -0.373 0.373 -4.205) 4.238 1.925 ( -1.180 1.180 10.081) 10.218 1.954 ( 0.628 -0.628 -6.433) 6.494 1.987 ( -0.194 0.194 0.700) 0.752 2.028 ( -4.199 4.199 -3.009) 6.657 2.114 ( 0.160 -0.160 2.330) 2.341 2.152 ( 5.364 -5.364 0.664) 7.614 2.170 ( -7.540 7.540 6.160) 12.315 2.510 ( 1.392 -1.392 1.645) 2.565 2.567 ( 1.076 -1.076 -1.292) 1.995 2.687 ( 1.129 -1.129 -0.370) 1.639 4.055 ( 1.008 -1.008 -3.154) 3.461 4.074 ( 1.565 -1.565 1.749) 2.821 4.187 ( -1.981 1.981 3.767) 4.695 4.285 ( 0.490 -0.490 -8.393) 8.421 4.968 ( 0.404 -0.404 5.926) 5.953 5.069 ( 0.442 -0.442 -4.025) 4.073 6.314 ( 0.037 -0.037 -27.396) 27.396 7.424 ( 40.070 -40.070 24.472) 61.727 7.680 ( -4.580 4.580 -6.312) 9.044 7.740 ( -1.573 1.573 -5.893) 6.299 9.314 ( -30.635 30.635 -13.821) 45.476 9.945 ( -2.716 2.716 17.357) 17.777 13.309 ( -2.703 2.703 -15.735) 16.193 13.413 ( 2.128 -2.128 31.393) 31.537 15.453 ( 0.425 -0.425 9.731) 9.750 15.962 ( 19.598 -19.598 -15.109) 31.567 16.126 ( -4.220 4.220 0.356) 5.978 16.191 ( 0.709 -0.709 1.303) 1.644 16.454 ( 1.342 -1.342 9.314) 9.506 16.738 ( 12.077 -12.077 -1.714) 17.165 17.872 ( -3.047 3.047 2.795) 5.136 18.158 ( 9.378 -9.378 -7.206) 15.093 18.236 ( -2.179 2.179 -4.268) 5.264 18.672 ( 13.118 -13.118 -5.927) 19.475 20.087 ( -14.027 14.027 -1.210) 19.875 20.307 ( -2.854 2.854 10.814) 11.543 21.275 ( -6.768 6.768 -8.684) 12.923 21.313 ( -5.187 5.187 2.257) 7.675 36.599 ( -0.167 0.167 -2.366) 2.378 36.606 ( 0.066 -0.066 1.969) 1.972 37.228 ( -1.844 1.844 -3.135) 4.078 37.280 ( -2.436 2.436 5.805) 6.751 37.383 ( -1.279 1.279 -1.826) 2.570 37.713 ( 10.415 -10.415 -0.063) 14.729 39.798 ( -1.724 1.724 -2.425) 3.439 39.863 ( 1.073 -1.073 4.083) 4.356 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 11.620 -2.028) 11.795 1.157 ( 0.000 10.341 4.686) 11.353 1.263 ( -0.000 -2.338 -6.517) 6.923 1.385 ( -0.000 -1.249 -3.158) 3.396 1.577 ( 0.000 2.081 3.928) 4.445 1.643 ( 0.000 0.403 1.923) 1.965 1.664 ( -0.000 -1.562 -1.860) 2.429 1.725 ( -0.000 3.042 -2.378) 3.861 1.870 ( 0.000 -0.742 4.859) 4.916 1.889 ( 0.000 3.304 3.490) 4.806 2.040 ( 0.000 14.131 2.273) 14.312 2.066 ( -0.000 -0.527 -4.912) 4.940 2.105 ( -0.000 -0.404 -2.834) 2.863 2.170 ( -0.000 -7.318 -0.514) 7.336 2.225 ( -0.000 -4.744 0.369) 4.758 2.240 ( 0.000 5.731 -0.881) 5.798 2.685 ( 0.000 -0.619 2.297) 2.379 2.717 ( 0.000 2.406 0.627) 2.487 4.078 ( 0.000 -1.870 1.793) 2.591 4.080 ( 0.000 -0.835 3.369) 3.471 4.165 ( -0.000 -0.290 -0.704) 0.762 4.384 ( -0.000 -7.592 -8.010) 11.036 4.806 ( 0.000 0.160 5.708) 5.711 5.038 ( -0.000 0.673 -3.451) 3.515 7.315 ( 0.000 -20.405 19.091) 27.943 7.887 ( -0.000 -7.487 -4.563) 8.768 8.113 ( 0.000 -32.717 9.313) 34.017 8.191 ( -0.000 -29.615 4.743) 29.993 8.636 ( 0.000 33.410 -7.571) 34.257 8.749 ( -0.000 36.696 -9.966) 38.025 12.975 ( 0.000 13.619 12.270) 18.331 13.534 ( -0.000 16.869 -9.054) 19.145 15.629 ( 0.000 8.314 5.065) 9.736 15.810 ( -0.000 -12.213 -1.956) 12.369 16.206 ( 0.000 -1.624 2.141) 2.688 16.339 ( 0.000 18.729 -0.915) 18.752 16.965 ( -0.000 -4.055 -1.005) 4.178 17.270 ( -0.000 -5.464 -13.047) 14.144 17.615 ( 0.000 1.159 3.320) 3.516 17.649 ( 0.000 -5.868 3.339) 6.752 18.720 ( 0.000 -11.642 10.964) 15.992 19.441 ( -0.000 6.588 -20.836) 21.853 19.786 ( 0.000 -23.602 9.101) 25.296 20.119 ( 0.000 19.259 0.613) 19.269 20.704 ( 0.000 4.466 9.572) 10.563 21.287 ( -0.000 -6.570 -12.259) 13.909 36.594 ( 0.000 -0.699 0.184) 0.723 36.620 ( -0.000 -0.165 -0.962) 0.976 37.162 ( 0.000 1.320 2.969) 3.249 37.167 ( 0.000 -0.672 3.725) 3.786 37.626 ( -0.000 -13.206 -0.393) 13.212 37.748 ( -0.000 13.873 -4.146) 14.479 39.766 ( 0.000 -1.529 2.034) 2.545 39.868 ( -0.000 4.661 -1.933) 5.046 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 0.000 -21.096) 21.096 0.446 ( -0.000 0.000 -21.096) 21.096 0.689 ( -0.000 0.000 -32.432) 32.432 1.360 ( -0.000 0.000 -2.741) 2.741 1.360 ( -0.000 0.000 -2.741) 2.741 1.521 ( -0.000 0.000 -1.399) 1.399 1.634 ( -0.000 0.000 -0.429) 0.429 1.634 ( -0.000 0.000 -0.429) 0.429 1.670 ( -0.000 0.000 -3.910) 3.910 1.670 ( -0.000 0.000 -3.910) 3.910 1.897 ( 0.000 -0.000 0.134) 0.134 2.000 ( 0.000 -0.000 2.342) 2.342 2.100 ( 0.000 -0.000 3.526) 3.526 2.290 ( -0.000 0.000 -3.436) 3.436 2.471 ( -0.000 0.000 -0.424) 0.424 2.471 ( -0.000 0.000 -0.424) 0.424 2.544 ( -0.000 0.000 -4.946) 4.946 2.649 ( 0.000 -0.000 0.776) 0.776 4.149 ( 0.000 -0.000 2.774) 2.774 4.149 ( 0.000 -0.000 2.774) 2.774 4.184 ( 0.000 -0.000 1.333) 1.333 4.184 ( 0.000 -0.000 1.333) 1.333 5.366 ( 0.000 -0.000 3.510) 3.510 5.388 ( 0.000 -0.000 0.261) 0.261 6.648 ( 0.000 -0.000 10.265) 10.265 6.648 ( 0.000 -0.000 10.265) 10.265 7.343 ( -0.000 0.000 -8.193) 8.193 8.118 ( 0.000 -0.000 32.817) 32.817 9.458 ( -0.000 0.000 -8.493) 8.493 9.458 ( -0.000 0.000 -8.493) 8.493 13.036 ( -0.000 0.000 -14.790) 14.790 14.345 ( -0.000 0.000 -22.032) 22.032 15.659 ( 0.000 -0.000 2.800) 2.800 15.701 ( -0.000 0.000 -5.258) 5.258 15.701 ( -0.000 0.000 -5.258) 5.258 16.318 ( -0.000 0.000 -6.974) 6.974 17.640 ( 0.000 -0.000 8.185) 8.185 17.640 ( 0.000 -0.000 8.185) 8.185 18.049 ( 0.000 -0.000 1.474) 1.474 18.049 ( 0.000 -0.000 1.474) 1.474 18.453 ( 0.000 -0.000 9.041) 9.041 19.026 ( 0.000 -0.000 19.291) 19.291 19.398 ( -0.000 0.000 -3.297) 3.297 20.455 ( -0.000 0.000 -10.183) 10.183 20.455 ( -0.000 0.000 -10.183) 10.183 20.457 ( 0.000 -0.000 2.749) 2.749 36.614 ( 0.000 -0.000 1.139) 1.139 36.614 ( 0.000 -0.000 1.139) 1.139 37.067 ( -0.000 0.000 -1.912) 1.912 37.067 ( -0.000 0.000 -1.912) 1.912 37.332 ( 0.000 -0.000 4.052) 4.052 38.578 ( 0.000 -0.000 1.030) 1.030 39.629 ( -0.000 0.000 -1.489) 1.489 39.835 ( -0.000 0.000 -4.234) 4.234 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.921 -1.693 -10.323) 10.501 1.293 ( 0.587 -2.627 -5.207) 5.862 1.343 ( 1.175 3.947 1.121) 4.268 1.404 ( 2.920 4.026 -4.499) 6.706 1.566 ( 0.189 -3.679 0.289) 3.695 1.604 ( -1.057 0.216 0.228) 1.103 1.656 ( 2.218 -2.938 2.622) 4.519 1.778 ( -1.580 2.988 -0.509) 3.418 1.840 ( -3.060 2.355 5.516) 6.733 1.924 ( 1.630 -0.178 1.305) 2.096 2.017 ( -1.833 -4.473 -0.059) 4.835 2.063 ( 1.974 -2.441 -4.940) 5.853 2.082 ( 2.395 -1.852 -0.727) 3.114 2.214 ( 4.349 -1.443 -6.311) 7.799 2.294 ( -4.775 4.823 -1.127) 6.880 2.440 ( 3.791 12.362 0.172) 12.931 2.659 ( 0.221 -1.766 1.259) 2.180 2.695 ( -4.188 -0.745 -0.154) 4.257 4.011 ( -1.747 -1.183 3.278) 3.898 4.078 ( 0.077 -0.111 3.981) 3.983 4.162 ( 1.629 -1.375 0.421) 2.173 4.235 ( 1.236 -6.066 -4.186) 7.473 4.909 ( 3.977 5.982 4.747) 8.610 5.095 ( -1.712 4.575 -2.540) 5.506 6.224 ( -33.906 -28.129 19.479) 48.169 7.190 ( 12.260 -22.907 15.844) 30.431 7.726 ( -5.323 -1.975 0.466) 5.697 8.285 ( 37.606 -34.487 4.196) 51.197 8.676 ( -30.482 30.602 -9.882) 44.309 9.930 ( 22.732 10.217 -8.804) 26.432 13.222 ( -8.420 15.313 1.824) 17.570 13.981 ( -3.354 21.627 -16.539) 27.432 15.609 ( -0.080 -6.377 -2.367) 6.803 15.924 ( -3.683 23.236 8.891) 25.150 16.136 ( -0.314 -3.255 -3.371) 4.697 16.432 ( -19.401 4.624 0.127) 19.945 16.658 ( -11.994 -2.574 -0.667) 12.285 17.155 ( -4.626 9.216 -15.874) 18.929 17.770 ( 10.372 -3.754 0.392) 11.038 17.817 ( 9.592 8.722 10.354) 16.591 18.400 ( -10.848 -11.915 11.040) 19.533 18.772 ( -17.975 -11.173 4.954) 21.737 19.884 ( 15.733 -7.705 -12.180) 21.337 20.483 ( 5.058 8.103 0.553) 9.568 20.740 ( 3.052 -7.812 9.370) 12.575 21.320 ( 11.118 -5.232 -8.182) 14.762 36.568 ( -0.593 -0.386 0.941) 1.177 36.628 ( 1.238 -0.874 -1.054) 1.846 37.144 ( -0.109 -0.593 2.868) 2.931 37.216 ( 3.193 0.434 2.828) 4.288 37.368 ( -0.775 -8.475 -1.036) 8.573 37.989 ( -7.680 14.124 -3.517) 16.458 39.740 ( 0.412 -1.122 0.964) 1.535 39.955 ( -0.391 2.987 -2.888) 4.173 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 8.049 8.049 -5.268) 12.543 1.142 ( 10.154 10.154 2.401) 14.559 1.341 ( -0.471 -0.471 -0.969) 1.176 1.409 ( 0.982 0.982 -1.695) 2.191 1.478 ( -0.901 -0.901 3.533) 3.756 1.653 ( 2.101 2.101 -1.099) 3.168 1.678 ( -0.118 -0.118 -4.893) 4.896 1.729 ( 1.873 1.873 -6.393) 6.920 1.847 ( 0.671 0.671 -3.315) 3.449 1.951 ( -1.302 -1.302 -2.316) 2.959 1.987 ( 4.328 4.328 -1.427) 6.285 2.014 ( 6.085 6.085 0.723) 8.636 2.150 ( 0.022 0.022 4.084) 4.084 2.157 ( -4.445 -4.445 0.789) 6.336 2.198 ( 2.785 2.785 5.785) 6.998 2.448 ( 0.313 0.313 -4.528) 4.550 2.594 ( 0.060 0.060 1.169) 1.172 2.680 ( -0.784 -0.784 -0.903) 1.430 4.034 ( -2.314 -2.314 -1.707) 3.691 4.082 ( -1.447 -1.447 -0.713) 2.167 4.156 ( 0.376 0.376 0.754) 0.923 4.477 ( -2.801 -2.801 9.019) 9.851 4.831 ( 0.481 0.481 -6.470) 6.505 5.141 ( -0.864 -0.864 2.620) 2.891 6.789 ( 3.011 3.011 17.086) 17.609 6.960 ( -44.537 -44.537 -18.510) 65.649 7.788 ( -7.236 -7.236 4.300) 11.101 7.847 ( 5.666 5.666 3.817) 8.876 9.596 ( 35.244 35.244 12.362) 51.353 9.624 ( 1.203 1.203 -12.435) 12.551 12.734 ( 0.194 0.194 -30.624) 30.625 13.585 ( 12.460 12.460 10.029) 20.276 15.268 ( -2.657 -2.657 -7.288) 8.200 16.104 ( 5.461 5.461 -0.363) 7.732 16.160 ( -1.164 -1.164 -2.081) 2.653 16.220 ( -0.394 -0.394 -8.562) 8.581 16.247 ( -19.672 -19.672 10.053) 29.580 16.911 ( -9.800 -9.800 9.806) 16.977 17.802 ( 1.634 1.634 -3.580) 4.261 18.250 ( -10.430 -10.430 2.389) 14.942 18.305 ( 2.296 2.296 2.275) 3.964 18.785 ( -21.630 -21.630 4.202) 30.877 20.135 ( 7.102 7.102 -5.284) 11.349 20.151 ( 17.148 17.148 3.604) 24.518 21.101 ( 5.653 5.653 -7.565) 11.006 21.610 ( 1.786 1.786 12.882) 13.127 36.575 ( -0.646 -0.646 -1.027) 1.375 36.652 ( 0.551 0.551 2.537) 2.654 37.162 ( 1.384 1.384 -5.051) 5.417 37.199 ( 0.473 0.473 -5.555) 5.595 37.391 ( 1.067 1.067 1.487) 2.118 37.806 ( -7.088 -7.088 6.016) 11.691 39.782 ( -0.670 -0.670 -3.149) 3.288 39.844 ( 2.638 2.638 1.671) 4.088 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.000 0.000 -2.928) 2.928 1.327 ( 0.000 0.000 -1.805) 1.805 1.432 ( -0.000 -0.000 1.886) 1.886 1.432 ( 0.000 0.000 -1.502) 1.502 1.464 ( 0.000 0.000 4.424) 4.424 1.585 ( 0.000 0.000 6.077) 6.077 1.656 ( 0.000 0.000 -8.320) 8.320 1.792 ( 0.000 0.000 -6.004) 6.004 1.883 ( 0.000 0.000 -4.392) 4.392 1.898 ( -0.000 -0.000 3.021) 3.021 1.925 ( 0.000 0.000 -9.008) 9.008 2.047 ( 0.000 0.000 2.441) 2.441 2.143 ( 0.000 0.000 6.228) 6.228 2.253 ( 0.000 0.000 5.575) 5.575 2.478 ( -0.000 -0.000 -0.556) 0.556 2.489 ( -0.000 -0.000 -0.249) 0.249 2.492 ( 0.000 0.000 -1.812) 1.812 2.609 ( 0.000 0.000 2.673) 2.673 3.972 ( 0.000 0.000 -2.542) 2.542 4.046 ( 0.000 0.000 -0.762) 0.762 4.171 ( 0.000 0.000 -1.294) 1.294 4.377 ( 0.000 0.000 6.609) 6.609 4.987 ( 0.000 0.000 -3.156) 3.156 5.125 ( 0.000 0.000 2.158) 2.158 5.699 ( 0.000 0.000 -25.889) 25.889 6.875 ( 0.000 0.000 20.548) 20.548 7.564 ( 0.000 0.000 -7.777) 7.777 7.986 ( 0.000 0.000 8.433) 8.433 9.643 ( 0.000 0.000 -12.428) 12.428 10.408 ( 0.000 0.000 19.067) 19.067 12.774 ( 0.000 0.000 -30.404) 30.404 13.965 ( 0.000 0.000 18.071) 18.071 15.214 ( 0.000 0.000 -9.104) 9.104 15.691 ( 0.000 0.000 9.350) 9.350 16.166 ( -0.000 -0.000 -7.744) 7.744 16.177 ( 0.000 0.000 -2.816) 2.816 16.304 ( 0.000 0.000 1.271) 1.271 16.651 ( 0.000 0.000 11.448) 11.448 17.842 ( 0.000 0.000 -4.623) 4.623 18.009 ( 0.000 0.000 2.321) 2.321 18.182 ( 0.000 0.000 -4.047) 4.047 18.366 ( 0.000 0.000 3.130) 3.130 20.312 ( 0.000 0.000 -2.559) 2.559 20.574 ( 0.000 0.000 7.120) 7.120 21.203 ( 0.000 0.000 -8.513) 8.513 21.633 ( 0.000 0.000 8.100) 8.100 36.560 ( 0.000 0.000 -1.464) 1.464 36.665 ( 0.000 0.000 3.041) 3.041 37.195 ( 0.000 0.000 -6.174) 6.174 37.206 ( 0.000 0.000 -7.912) 7.912 37.459 ( 0.000 0.000 4.405) 4.405 37.602 ( 0.000 0.000 7.360) 7.360 39.766 ( 0.000 0.000 -2.860) 2.860 39.905 ( 0.000 0.000 2.510) 2.510 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 16.393 0.000) 16.393 0.872 ( 0.000 17.164 0.000) 17.164 1.225 ( 0.000 22.431 0.000) 22.431 1.337 ( 0.000 0.664 0.000) 0.664 1.384 ( 0.000 1.979 0.000) 1.979 1.578 ( 0.000 2.220 0.000) 2.220 1.679 ( 0.000 2.450 0.000) 2.450 1.688 ( 0.000 2.682 0.000) 2.682 1.761 ( 0.000 4.768 0.000) 4.768 1.763 ( 0.000 4.177 0.000) 4.177 1.884 ( -0.000 -3.523 -0.000) 3.523 2.117 ( 0.000 3.642 0.000) 3.642 2.147 ( 0.000 3.663 0.000) 3.663 2.186 ( -0.000 -1.569 -0.000) 1.569 2.290 ( -0.000 -5.967 -0.000) 5.967 2.334 ( -0.000 -7.822 -0.000) 7.822 2.624 ( 0.000 4.676 0.000) 4.676 2.658 ( 0.000 0.352 0.000) 0.352 4.104 ( -0.000 -3.136 -0.000) 3.136 4.113 ( -0.000 -2.688 -0.000) 2.688 4.184 ( -0.000 -0.115 -0.000) 0.115 4.689 ( -0.000 -8.853 -0.000) 8.853 4.722 ( 0.000 0.294 0.000) 0.294 5.129 ( -0.000 -5.354 -0.000) 5.354 7.424 ( -0.000 -4.438 -0.000) 4.438 7.845 ( 0.000 33.480 0.000) 33.480 7.948 ( 0.000 43.612 0.000) 43.612 8.215 ( -0.000 -5.458 -0.000) 5.458 8.701 ( -0.000 -27.982 -0.000) 27.982 8.731 ( -0.000 -25.301 -0.000) 25.301 12.448 ( 0.000 13.736 0.000) 13.736 13.249 ( 0.000 15.015 0.000) 15.015 15.552 ( -0.000 -2.933 -0.000) 2.933 15.937 ( 0.000 14.817 0.000) 14.817 16.086 ( -0.000 -9.996 -0.000) 9.996 16.141 ( 0.000 2.888 0.000) 2.888 17.171 ( -0.000 -12.224 -0.000) 12.224 17.598 ( -0.000 -4.832 -0.000) 4.832 17.640 ( -0.000 -6.350 -0.000) 6.350 17.687 ( -0.000 -5.237 -0.000) 5.237 18.912 ( -0.000 -15.475 -0.000) 15.475 19.391 ( 0.000 21.999 0.000) 21.999 19.771 ( 0.000 14.622 0.000) 14.622 20.080 ( -0.000 -13.804 -0.000) 13.804 20.450 ( 0.000 5.308 0.000) 5.308 21.599 ( -0.000 -7.027 -0.000) 7.027 36.610 ( -0.000 -0.740 -0.000) 0.740 36.634 ( 0.000 0.156 0.000) 0.156 37.086 ( 0.000 1.801 0.000) 1.801 37.126 ( -0.000 -0.272 -0.000) 0.272 37.556 ( 0.000 8.725 0.000) 8.725 37.908 ( -0.000 -12.376 -0.000) 12.376 39.763 ( -0.000 -0.946 -0.000) 0.946 39.771 ( 0.000 5.625 0.000) 5.625 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.000 -2.589 -17.032) 17.228 0.930 ( -0.000 -6.926 -15.606) 17.074 1.376 ( -0.000 -2.014 -7.019) 7.303 1.392 ( -0.000 2.063 -2.334) 3.115 1.456 ( -0.000 -7.464 -13.099) 15.076 1.543 ( 0.000 -1.574 1.077) 1.907 1.633 ( 0.000 -0.384 1.304) 1.359 1.660 ( 0.000 -3.164 0.765) 3.255 1.781 ( -0.000 0.852 -6.232) 6.290 1.836 ( -0.000 -3.356 -6.689) 7.484 1.924 ( -0.000 -2.276 -0.747) 2.396 1.955 ( 0.000 -0.454 2.808) 2.845 2.042 ( 0.000 -0.705 1.034) 1.252 2.246 ( 0.000 6.477 -0.268) 6.483 2.437 ( -0.000 3.996 -1.005) 4.120 2.567 ( -0.000 -5.045 -1.016) 5.146 2.580 ( -0.000 6.115 -2.159) 6.485 2.680 ( -0.000 -2.093 -2.899) 3.575 4.086 ( 0.000 -0.782 3.766) 3.846 4.137 ( 0.000 -0.079 1.631) 1.633 4.137 ( 0.000 0.170 1.348) 1.358 4.158 ( 0.000 -5.331 7.424) 9.140 5.140 ( 0.000 8.864 5.849) 10.620 5.250 ( 0.000 9.710 -1.774) 9.871 6.721 ( 0.000 -28.261 13.264) 31.218 6.755 ( 0.000 -29.237 15.103) 32.908 7.330 ( 0.000 -9.652 42.140) 43.231 7.613 ( -0.000 -5.759 -8.152) 9.981 9.514 ( -0.000 13.883 -10.861) 17.626 9.543 ( -0.000 11.631 -12.162) 16.828 13.362 ( -0.000 3.504 -14.343) 14.765 14.206 ( -0.000 41.883 -38.258) 56.726 15.570 ( 0.000 0.436 2.212) 2.254 15.904 ( -0.000 -5.051 -8.034) 9.490 16.211 ( -0.000 -16.352 -9.720) 19.023 16.417 ( -0.000 11.179 -7.393) 13.403 17.212 ( 0.000 13.208 8.990) 15.977 17.337 ( 0.000 8.627 9.920) 13.146 17.779 ( 0.000 9.736 4.438) 10.700 17.895 ( 0.000 6.616 1.237) 6.730 18.539 ( 0.000 -16.549 17.215) 23.879 18.811 ( 0.000 -25.311 19.098) 31.708 19.404 ( -0.000 8.425 -9.150) 12.438 20.588 ( 0.000 -3.828 5.795) 6.946 20.723 ( -0.000 -9.256 -0.931) 9.303 20.758 ( -0.000 -4.394 -13.329) 14.035 36.590 ( 0.000 -0.161 1.224) 1.234 36.598 ( 0.000 -0.634 0.891) 1.094 37.140 ( -0.000 -2.099 -2.512) 3.273 37.152 ( -0.000 -2.825 -0.784) 2.932 37.265 ( 0.000 -3.625 5.409) 6.511 38.367 ( 0.000 15.149 -2.084) 15.292 39.691 ( -0.000 -2.125 -1.154) 2.418 39.925 ( -0.000 1.507 -5.275) 5.486 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 2.798 10.899 0.000) 11.252 1.247 ( 5.280 10.131 0.000) 11.424 1.349 ( -0.421 0.670 0.000) 0.791 1.436 ( 1.505 1.527 -0.000) 2.145 1.571 ( 4.640 2.397 -0.000) 5.223 1.611 ( 0.477 0.252 -0.000) 0.539 1.617 ( -7.520 3.064 0.000) 8.120 1.742 ( -1.437 2.557 0.000) 2.933 1.781 ( 1.263 -4.498 -0.000) 4.672 1.849 ( -2.381 0.554 0.000) 2.444 2.041 ( 2.059 8.947 0.000) 9.181 2.149 ( -0.511 0.012 0.000) 0.511 2.160 ( 2.222 -1.228 -0.000) 2.539 2.202 ( -1.656 1.370 0.000) 2.149 2.223 ( 2.262 -0.748 -0.000) 2.383 2.272 ( 6.139 2.469 -0.000) 6.617 2.645 ( -0.741 0.641 0.000) 0.980 2.693 ( -1.614 0.913 0.000) 1.854 4.014 ( -2.194 -2.314 0.000) 3.189 4.058 ( -0.496 -1.712 -0.000) 1.783 4.182 ( 0.425 -0.203 -0.000) 0.471 4.477 ( -0.378 -9.244 -0.000) 9.252 4.759 ( 1.898 2.628 -0.000) 3.242 5.084 ( 1.054 -0.879 -0.000) 1.373 6.778 ( -39.788 -41.345 0.000) 57.380 7.534 ( 6.560 -18.084 -0.000) 19.237 7.768 ( -15.428 3.165 0.000) 15.749 8.057 ( -28.817 26.891 0.000) 39.415 8.901 ( 31.340 -24.601 -0.000) 39.842 9.614 ( 38.014 29.106 -0.000) 47.878 12.741 ( -8.575 20.049 0.000) 21.806 13.719 ( 8.643 17.298 0.000) 19.337 15.478 ( -8.985 9.556 0.000) 13.116 15.849 ( 1.541 -12.585 -0.000) 12.679 16.176 ( -0.849 0.964 0.000) 1.285 16.232 ( -5.878 12.531 0.000) 13.841 16.703 ( -21.488 -3.053 0.000) 21.704 17.226 ( -12.281 2.609 0.000) 12.555 17.636 ( 7.492 -2.912 -0.000) 8.038 17.902 ( 12.644 -7.770 -0.000) 14.841 18.521 ( -7.278 -9.137 0.000) 11.681 19.016 ( -32.410 -14.074 0.000) 35.334 20.090 ( 6.201 6.494 -0.000) 8.979 20.216 ( 16.294 11.548 -0.000) 19.971 20.742 ( 12.182 -3.132 -0.000) 12.578 21.551 ( 8.679 -7.308 -0.000) 11.346 36.571 ( -1.223 -0.706 0.000) 1.412 36.659 ( 1.713 -0.369 -0.000) 1.752 37.119 ( 0.043 -0.393 -0.000) 0.395 37.137 ( 0.771 2.178 0.000) 2.310 37.535 ( -5.929 -2.137 0.000) 6.302 37.819 ( -0.247 2.441 0.000) 2.453 39.741 ( -0.190 -0.702 -0.000) 0.728 39.902 ( 1.018 4.465 0.000) 4.579 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -1.905 1.905 0.000) 2.694 1.351 ( -0.844 0.844 0.000) 1.194 1.401 ( 2.024 -2.024 -0.000) 2.862 1.517 ( 0.141 -0.141 -0.000) 0.200 1.555 ( -6.198 6.198 0.000) 8.765 1.612 ( 0.776 -0.776 -0.000) 1.098 1.641 ( 2.160 -2.160 -0.000) 3.055 1.677 ( 4.096 -4.096 -0.000) 5.793 1.778 ( -3.088 3.088 0.000) 4.366 1.823 ( -3.417 3.417 0.000) 4.833 1.978 ( 0.484 -0.484 -0.000) 0.684 2.171 ( 1.873 -1.873 -0.000) 2.649 2.187 ( -5.173 5.173 0.000) 7.316 2.191 ( 4.871 -4.871 -0.000) 6.889 2.392 ( 3.290 -3.290 -0.000) 4.653 2.528 ( -2.555 2.555 0.000) 3.613 2.544 ( -2.691 2.691 0.000) 3.806 2.653 ( 0.031 -0.031 -0.000) 0.044 3.951 ( -0.262 0.262 0.000) 0.371 4.033 ( -0.012 0.012 0.000) 0.017 4.191 ( 0.161 -0.161 -0.000) 0.228 4.354 ( 4.526 -4.526 -0.000) 6.400 4.945 ( 0.116 -0.116 -0.000) 0.165 5.094 ( -0.376 0.376 0.000) 0.532 5.510 ( -4.378 4.378 0.000) 6.191 7.473 ( 23.714 -23.714 -0.000) 33.536 7.581 ( -4.147 4.147 0.000) 5.864 8.052 ( -35.290 35.290 0.000) 49.908 8.976 ( 26.747 -26.747 -0.000) 37.826 10.396 ( 9.256 -9.256 -0.000) 13.089 12.872 ( -17.665 17.665 0.000) 24.982 14.084 ( -2.767 2.767 0.000) 3.913 15.537 ( -17.467 17.467 0.000) 24.702 15.685 ( 4.027 -4.027 -0.000) 5.695 16.169 ( -0.367 0.367 0.000) 0.520 16.198 ( -0.313 0.313 0.000) 0.443 16.402 ( -10.544 10.544 0.000) 14.911 17.298 ( -17.937 17.936 0.000) 25.366 17.695 ( 4.196 -4.196 -0.000) 5.934 17.936 ( 4.596 -4.596 -0.000) 6.499 18.102 ( 1.784 -1.784 -0.000) 2.524 18.547 ( -3.407 3.407 0.000) 4.818 20.236 ( 2.582 -2.582 -0.000) 3.651 20.621 ( -0.446 0.446 0.000) 0.630 20.758 ( 15.437 -15.437 -0.000) 21.831 21.583 ( 5.953 -5.953 -0.000) 8.419 36.548 ( -0.149 0.149 0.000) 0.211 36.676 ( 1.267 -1.267 -0.000) 1.792 37.115 ( 0.242 -0.242 -0.000) 0.343 37.186 ( -1.406 1.406 0.000) 1.989 37.418 ( 3.674 -3.674 -0.000) 5.196 37.851 ( -8.293 8.293 0.000) 11.728 39.731 ( 0.156 -0.156 -0.000) 0.221 39.966 ( -1.477 1.477 0.000) 2.089 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -6.027 5.445 -1.118) 8.199 1.290 ( 6.027 5.445 1.118) 8.199 1.339 ( 3.611 2.218 -5.181) 6.693 1.339 ( -3.611 2.218 5.181) 6.693 1.549 ( 4.325 -3.479 -4.023) 6.855 1.549 ( -4.325 -3.479 4.023) 6.855 1.787 ( 2.971 1.978 -3.094) 4.724 1.787 ( -2.971 1.978 3.094) 4.724 1.946 ( 0.616 0.560 -8.630) 8.670 1.946 ( -0.616 0.560 8.630) 8.670 2.033 ( 1.807 -2.211 -1.080) 3.053 2.033 ( -1.807 -2.211 1.080) 3.053 2.100 ( -1.390 -0.541 -4.101) 4.364 2.100 ( 1.390 -0.541 4.101) 4.364 2.356 ( 2.948 7.443 -2.620) 8.423 2.356 ( -2.948 7.443 2.620) 8.423 2.637 ( -3.309 -4.134 -0.037) 5.295 2.637 ( 3.309 -4.134 0.037) 5.295 4.050 ( -0.547 -1.870 -2.363) 3.063 4.050 ( 0.547 -1.870 2.363) 3.063 4.243 ( 2.915 0.381 -5.923) 6.612 4.243 ( -2.915 0.381 5.923) 6.612 5.007 ( 3.435 3.641 -5.143) 7.177 5.007 ( -3.435 3.641 5.143) 7.177 6.656 ( -29.107 -28.933 -27.835) 49.589 6.656 ( 29.107 -28.933 27.835) 49.589 7.752 ( 1.354 1.177 -5.479) 5.766 7.752 ( -1.354 1.177 5.479) 5.766 9.807 ( -15.178 17.343 -17.699) 29.059 9.807 ( 15.178 17.343 17.699) 29.059 13.372 ( -2.412 5.113 -26.766) 27.356 13.372 ( 2.412 5.113 26.766) 27.356 15.576 ( 12.359 -8.979 -12.345) 19.641 15.576 ( -12.359 -8.979 12.345) 19.641 16.203 ( -1.605 1.064 -1.389) 2.374 16.203 ( 1.605 1.064 1.389) 2.374 16.512 ( 1.072 -9.647 -13.564) 16.679 16.512 ( -1.072 -9.647 13.564) 16.679 17.947 ( 5.450 1.578 -4.835) 7.455 17.947 ( -5.450 1.578 4.835) 7.455 18.417 ( -8.792 -13.683 -2.774) 16.499 18.417 ( 8.792 -13.682 2.774) 16.499 20.300 ( -5.009 9.525 -6.359) 12.500 20.300 ( 5.008 9.525 6.359) 12.500 21.354 ( -0.352 6.560 -12.853) 14.434 21.354 ( 0.352 6.560 12.853) 14.434 36.603 ( -0.199 -0.003 -2.435) 2.443 36.603 ( 0.199 -0.003 2.435) 2.443 37.272 ( -1.986 3.228 -4.265) 5.705 37.272 ( 1.986 3.228 4.265) 5.705 37.502 ( -1.878 -5.665 -8.410) 10.312 37.502 ( 1.878 -5.665 8.410) 10.312 39.834 ( -1.563 0.346 -3.542) 3.888 39.834 ( 1.563 0.346 3.542) 3.888 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 -2.082 -11.340) 11.530 1.291 ( -0.000 -1.669 -5.651) 5.892 1.325 ( 0.000 5.442 1.884) 5.759 1.370 ( -0.000 3.624 -4.678) 5.918 1.562 ( 0.000 -2.571 2.400) 3.517 1.622 ( 0.000 -1.959 2.736) 3.365 1.624 ( -0.000 -2.000 -0.041) 2.001 1.801 ( -0.000 3.710 -3.745) 5.271 1.878 ( 0.000 1.088 3.942) 4.090 1.895 ( -0.000 -3.676 -1.586) 4.003 2.028 ( -0.000 -3.273 -4.125) 5.266 2.029 ( -0.000 -4.701 -0.889) 4.784 2.083 ( 0.000 1.684 0.177) 1.693 2.159 ( -0.000 -0.735 -4.857) 4.912 2.353 ( 0.000 6.200 -1.044) 6.288 2.395 ( 0.000 13.050 0.715) 13.069 2.648 ( 0.000 -2.771 1.675) 3.238 2.744 ( -0.000 0.225 -0.691) 0.727 4.040 ( 0.000 -1.714 2.811) 3.293 4.068 ( 0.000 -0.705 5.043) 5.092 4.142 ( 0.000 -1.821 0.640) 1.930 4.223 ( -0.000 -6.527 -4.036) 7.674 4.865 ( 0.000 5.203 4.936) 7.172 5.116 ( -0.000 6.185 -2.278) 6.591 6.763 ( 0.000 -27.664 29.185) 40.213 7.254 ( -0.000 -39.828 7.848) 40.594 7.469 ( -0.000 -36.675 6.855) 37.310 7.805 ( -0.000 -4.351 -0.441) 4.373 9.291 ( -0.000 25.647 -7.981) 26.860 9.418 ( -0.000 23.714 -10.295) 25.852 13.319 ( 0.000 16.758 -1.681) 16.842 14.025 ( -0.000 29.954 -16.651) 34.270 15.609 ( -0.000 -6.391 -0.413) 6.405 15.948 ( 0.000 21.616 7.040) 22.734 16.143 ( -0.000 -3.818 -3.229) 5.001 16.653 ( -0.000 3.071 -12.304) 12.681 16.947 ( 0.000 6.852 6.911) 9.732 17.170 ( -0.000 -3.415 -10.176) 10.734 17.576 ( 0.000 -0.214 5.227) 5.232 17.688 ( 0.000 5.539 4.961) 7.436 18.467 ( 0.000 -12.558 13.616) 18.523 19.200 ( 0.000 -30.876 8.922) 32.139 19.548 ( -0.000 4.271 -18.862) 19.340 20.376 ( 0.000 3.214 14.155) 14.515 20.806 ( -0.000 5.731 -2.659) 6.318 21.129 ( -0.000 -7.454 -9.595) 12.150 36.580 ( 0.000 -0.599 0.457) 0.754 36.609 ( -0.000 -0.946 -0.244) 0.977 37.150 ( 0.000 -0.840 3.418) 3.519 37.175 ( 0.000 -0.071 1.621) 1.623 37.378 ( -0.000 -9.853 -1.026) 9.906 38.077 ( 0.000 16.209 -2.903) 16.467 39.735 ( 0.000 -1.296 0.561) 1.413 39.958 ( -0.000 3.635 -2.932) 4.670 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.845 -0.845 -12.930) 12.985 1.215 ( 2.283 -2.283 -9.871) 10.385 1.396 ( -0.949 0.949 -0.121) 1.348 1.470 ( -0.793 0.793 0.876) 1.423 1.478 ( 2.425 -2.425 -1.389) 3.701 1.597 ( 0.724 -0.724 2.001) 2.247 1.606 ( 1.704 -1.704 3.479) 4.232 1.823 ( 0.711 -0.711 -5.631) 5.720 1.880 ( -0.660 0.660 2.117) 2.314 1.895 ( 0.968 -0.968 -1.319) 1.901 1.927 ( 1.735 -1.735 -0.438) 2.493 2.007 ( 2.676 -2.676 -4.614) 5.968 2.080 ( -0.064 0.064 -2.933) 2.935 2.212 ( -1.692 1.692 -1.863) 3.032 2.398 ( -4.576 4.576 -1.131) 6.570 2.603 ( 1.692 -1.692 0.407) 2.427 2.630 ( -1.217 1.217 -0.983) 1.982 2.689 ( -2.724 2.724 -1.552) 4.154 3.997 ( -0.024 0.024 3.573) 3.574 4.063 ( 1.498 -1.498 4.866) 5.307 4.126 ( 1.633 -1.633 0.215) 2.319 4.140 ( 2.541 -2.541 -0.711) 3.664 5.022 ( -2.469 2.469 3.985) 5.298 5.206 ( -4.669 4.669 -0.640) 6.634 5.935 ( -4.431 4.431 19.772) 20.741 6.733 ( 17.475 -17.475 25.083) 35.213 7.394 ( 44.036 -44.036 6.768) 62.643 7.731 ( -1.788 1.788 -3.503) 4.320 9.299 ( -24.705 24.705 -9.440) 36.191 9.964 ( 5.822 -5.822 -6.940) 10.768 13.511 ( -10.526 10.526 -7.426) 16.635 14.496 ( -23.773 23.773 -19.069) 38.651 15.531 ( 1.353 -1.353 0.008) 1.914 16.076 ( 1.787 -1.787 -6.289) 6.778 16.448 ( -9.038 9.038 -4.470) 13.541 16.560 ( 4.607 -4.607 -6.147) 8.957 16.561 ( -21.606 21.606 12.793) 33.126 17.308 ( -3.313 3.313 -9.390) 10.494 17.690 ( 3.816 -3.816 2.780) 6.070 18.029 ( 3.112 -3.112 3.333) 5.521 18.194 ( -1.608 1.608 16.774) 16.927 18.486 ( 10.891 -10.891 12.081) 19.575 19.729 ( 6.462 -6.462 -14.746) 17.348 20.448 ( 10.586 -10.586 18.591) 23.870 20.722 ( -8.203 8.203 -9.984) 15.305 21.181 ( 8.326 -8.326 -7.844) 14.148 36.564 ( -0.071 0.071 0.927) 0.933 36.603 ( 1.325 -1.325 -0.111) 1.878 37.134 ( 0.200 -0.200 2.494) 2.510 37.211 ( 2.020 -2.020 2.280) 3.655 37.227 ( 3.158 -3.158 -2.147) 4.956 38.269 ( -10.686 10.686 -1.662) 15.204 39.720 ( 0.690 -0.690 -0.263) 1.011 40.004 ( -1.512 1.512 -3.357) 3.980 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 0.000 -17.941) 17.941 0.849 ( -0.000 0.000 -17.941) 17.941 1.300 ( -0.000 0.000 -26.366) 26.366 1.404 ( -0.000 0.000 -1.338) 1.338 1.404 ( -0.000 0.000 -1.338) 1.338 1.539 ( 0.000 -0.000 0.349) 0.349 1.629 ( 0.000 -0.000 1.249) 1.249 1.629 ( 0.000 -0.000 1.249) 1.249 1.791 ( -0.000 0.000 -7.147) 7.147 1.791 ( -0.000 0.000 -7.147) 7.147 1.894 ( 0.000 -0.000 0.168) 0.168 1.951 ( 0.000 -0.000 2.232) 2.232 2.040 ( 0.000 -0.000 1.880) 1.880 2.344 ( -0.000 0.000 -1.418) 1.418 2.486 ( -0.000 0.000 -1.030) 1.030 2.486 ( -0.000 0.000 -1.030) 1.030 2.635 ( 0.000 -0.000 0.274) 0.274 2.663 ( -0.000 0.000 -6.087) 6.087 4.078 ( 0.000 -0.000 4.080) 4.080 4.078 ( 0.000 -0.000 4.080) 4.080 4.140 ( 0.000 -0.000 2.729) 2.729 4.140 ( 0.000 -0.000 2.729) 2.729 5.271 ( 0.000 -0.000 5.286) 5.286 5.370 ( 0.000 -0.000 1.570) 1.570 6.394 ( 0.000 -0.000 13.120) 13.120 6.394 ( 0.000 -0.000 13.120) 13.120 7.223 ( 0.000 -0.000 51.232) 51.232 7.556 ( -0.000 0.000 -11.540) 11.540 9.661 ( -0.000 0.000 -10.150) 10.150 9.661 ( -0.000 0.000 -10.150) 10.150 13.404 ( -0.000 0.000 -19.278) 19.278 14.911 ( -0.000 0.000 -30.256) 30.256 15.585 ( 0.000 -0.000 4.117) 4.117 15.849 ( -0.000 0.000 -8.747) 8.747 15.849 ( -0.000 0.000 -8.747) 8.747 16.530 ( -0.000 0.000 -13.638) 13.638 17.435 ( 0.000 -0.000 10.823) 10.823 17.435 ( 0.000 -0.000 10.823) 10.823 18.007 ( 0.000 -0.000 2.450) 2.450 18.007 ( 0.000 -0.000 2.450) 2.450 18.186 ( 0.000 -0.000 16.566) 16.566 18.520 ( 0.000 -0.000 27.633) 27.633 19.505 ( -0.000 0.000 -7.245) 7.245 20.366 ( 0.000 -0.000 6.345) 6.345 20.709 ( -0.000 0.000 -13.234) 13.234 20.709 ( -0.000 0.000 -13.234) 13.234 36.588 ( 0.000 -0.000 1.292) 1.292 36.588 ( 0.000 -0.000 1.292) 1.292 37.113 ( -0.000 0.000 -2.327) 2.327 37.113 ( -0.000 0.000 -2.327) 2.327 37.230 ( 0.000 -0.000 5.373) 5.373 38.552 ( 0.000 -0.000 1.372) 1.372 39.667 ( -0.000 0.000 -2.008) 2.008 39.941 ( -0.000 0.000 -5.596) 5.596 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 12.009 0.000) 12.009 1.184 ( 0.000 11.675 0.000) 11.675 1.354 ( 0.000 0.832 0.000) 0.832 1.416 ( 0.000 0.921 0.000) 0.921 1.516 ( 0.000 4.752 0.000) 4.752 1.601 ( -0.000 -0.461 -0.000) 0.461 1.745 ( 0.000 3.549 0.000) 3.549 1.763 ( 0.000 4.270 0.000) 4.270 1.764 ( -0.000 -5.572 -0.000) 5.572 1.842 ( 0.000 3.153 0.000) 3.153 2.013 ( 0.000 16.826 0.000) 16.826 2.141 ( -0.000 -2.676 -0.000) 2.676 2.157 ( -0.000 -5.982 -0.000) 5.982 2.173 ( -0.000 -6.824 -0.000) 6.824 2.190 ( 0.000 2.707 0.000) 2.707 2.250 ( 0.000 5.449 0.000) 5.449 2.655 ( -0.000 -0.760 -0.000) 0.760 2.708 ( 0.000 3.046 0.000) 3.046 4.045 ( -0.000 -2.107 -0.000) 2.107 4.057 ( -0.000 -2.465 -0.000) 2.465 4.174 ( -0.000 -1.007 -0.000) 1.007 4.481 ( -0.000 -10.114 -0.000) 10.114 4.740 ( 0.000 1.679 0.000) 1.679 5.073 ( 0.000 0.360 0.000) 0.360 7.084 ( -0.000 -26.427 -0.000) 26.427 7.928 ( -0.000 -8.138 -0.000) 8.138 8.007 ( -0.000 -36.673 -0.000) 36.673 8.137 ( -0.000 -30.696 -0.000) 30.696 8.725 ( 0.000 34.905 0.000) 34.905 8.860 ( 0.000 39.034 0.000) 39.034 12.840 ( 0.000 22.260 0.000) 22.260 13.628 ( 0.000 21.216 0.000) 21.216 15.572 ( 0.000 6.190 0.000) 6.190 15.829 ( -0.000 -12.315 -0.000) 12.315 16.186 ( 0.000 1.028 0.000) 1.028 16.339 ( 0.000 22.106 0.000) 22.106 16.996 ( -0.000 -5.546 -0.000) 5.546 17.506 ( -0.000 -3.480 -0.000) 3.480 17.525 ( -0.000 -9.088 -0.000) 9.088 17.570 ( -0.000 -0.388 -0.000) 0.388 18.602 ( -0.000 -13.500 -0.000) 13.500 19.685 ( -0.000 -23.114 -0.000) 23.114 19.750 ( 0.000 10.627 0.000) 10.627 20.015 ( 0.000 7.663 0.000) 7.663 20.618 ( 0.000 10.525 0.000) 10.525 21.423 ( -0.000 -9.059 -0.000) 9.059 36.593 ( -0.000 -0.851 -0.000) 0.851 36.632 ( -0.000 -0.449 -0.000) 0.449 37.118 ( -0.000 -0.464 -0.000) 0.464 37.126 ( 0.000 1.770 0.000) 1.770 37.637 ( -0.000 -12.511 -0.000) 12.511 37.794 ( 0.000 13.436 0.000) 13.436 39.744 ( -0.000 -0.826 -0.000) 0.826 39.889 ( 0.000 5.247 0.000) 5.247 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.422 5.542 0.000) 5.558 1.355 ( 1.358 -0.205 -0.000) 1.374 1.364 ( -0.052 0.549 0.000) 0.551 1.475 ( 2.692 2.534 -0.000) 3.696 1.550 ( 2.587 -2.973 -0.000) 3.941 1.593 ( 2.607 -2.297 -0.000) 3.475 1.641 ( 0.247 -4.934 -0.000) 4.940 1.709 ( -7.476 5.213 0.000) 9.114 1.866 ( 0.175 5.278 0.000) 5.281 1.866 ( -3.938 1.312 0.000) 4.151 2.012 ( -3.142 -3.809 0.000) 4.938 2.091 ( 3.290 -3.545 -0.000) 4.837 2.118 ( 3.005 -2.561 -0.000) 3.948 2.291 ( 5.158 -0.778 -0.000) 5.216 2.304 ( -5.026 5.164 0.000) 7.206 2.438 ( 4.206 13.422 0.000) 14.065 2.638 ( 0.937 -1.274 -0.000) 1.581 2.698 ( -4.909 -0.391 0.000) 4.925 3.974 ( -1.685 -1.429 0.000) 2.209 4.031 ( 0.390 -0.830 -0.000) 0.917 4.164 ( 1.993 -1.464 -0.000) 2.473 4.289 ( 1.518 -7.994 -0.000) 8.137 4.855 ( 4.281 6.450 -0.000) 7.742 5.120 ( -1.495 3.781 0.000) 4.066 5.997 ( -33.086 -28.908 0.000) 43.936 7.016 ( 14.095 -27.978 -0.000) 31.328 7.720 ( -7.137 -0.461 0.000) 7.152 8.230 ( 41.981 -38.143 -0.000) 56.721 8.792 ( -32.764 33.339 0.000) 46.743 10.023 ( 23.423 9.047 -0.000) 25.110 13.205 ( -11.984 21.576 0.000) 24.681 14.149 ( -3.425 23.491 0.000) 23.739 15.632 ( 1.655 -7.321 -0.000) 7.506 15.818 ( -5.842 22.827 0.000) 23.563 16.176 ( -0.333 -0.887 -0.000) 0.947 16.420 ( -21.720 4.219 0.000) 22.126 16.674 ( -13.533 -0.813 0.000) 13.557 17.479 ( 1.209 20.860 0.000) 20.895 17.569 ( 7.238 -3.485 -0.000) 8.034 17.766 ( 10.720 -5.186 -0.000) 11.908 18.273 ( -7.984 -13.405 0.000) 15.602 18.717 ( -18.149 -15.489 0.000) 23.860 20.148 ( 4.532 -0.808 -0.000) 4.604 20.274 ( 24.843 -5.941 -0.000) 25.544 20.722 ( -6.500 2.188 0.000) 6.859 21.408 ( 10.465 -6.043 -0.000) 12.085 36.559 ( -0.843 -0.437 0.000) 0.950 36.641 ( 1.846 -1.382 -0.000) 2.306 37.110 ( 0.189 -0.432 -0.000) 0.472 37.178 ( 1.616 1.475 -0.000) 2.188 37.385 ( -0.302 -8.216 -0.000) 8.222 38.028 ( -6.992 13.061 0.000) 14.815 39.729 ( 0.032 -0.426 -0.000) 0.427 39.986 ( -0.437 3.292 0.000) 3.321 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.000 -0.000 -4.657) 4.657 1.367 ( 0.000 0.000 4.657) 4.657 1.380 ( 0.000 0.000 -2.942) 2.942 1.380 ( -0.000 -0.000 2.942) 2.942 1.484 ( 0.000 0.000 -3.700) 3.700 1.484 ( 0.000 0.000 3.700) 3.700 1.806 ( 0.000 0.000 -5.912) 5.912 1.806 ( 0.000 0.000 5.912) 5.912 1.971 ( -0.000 -0.000 -9.964) 9.964 1.971 ( 0.000 0.000 9.964) 9.964 1.977 ( -0.000 -0.000 -4.304) 4.304 1.977 ( 0.000 0.000 4.304) 4.304 2.106 ( 0.000 0.000 -8.348) 8.348 2.106 ( 0.000 0.000 8.348) 8.348 2.488 ( -0.000 -0.000 -0.357) 0.357 2.488 ( -0.000 -0.000 0.357) 0.357 2.545 ( 0.000 0.000 -3.211) 3.211 2.545 ( 0.000 0.000 3.211) 3.211 4.028 ( 0.000 0.000 -2.368) 2.368 4.028 ( 0.000 0.000 2.368) 2.368 4.245 ( 0.000 0.000 -5.626) 5.626 4.245 ( 0.000 0.000 5.626) 5.626 5.062 ( 0.000 0.000 -3.717) 3.717 5.062 ( 0.000 0.000 3.717) 3.717 6.319 ( 0.000 0.000 -31.531) 31.531 6.319 ( 0.000 0.000 31.531) 31.531 7.771 ( 0.000 0.000 -11.428) 11.428 7.771 ( 0.000 0.000 11.428) 11.428 9.988 ( 0.000 0.000 -20.109) 20.109 9.988 ( 0.000 0.000 20.109) 20.109 13.445 ( 0.000 0.000 -31.466) 31.466 13.445 ( 0.000 0.000 31.466) 31.466 15.451 ( 0.000 0.000 -12.910) 12.910 15.451 ( 0.000 0.000 12.910) 12.910 16.250 ( 0.000 0.000 -3.730) 3.730 16.250 ( 0.000 0.000 3.730) 3.730 16.385 ( 0.000 0.000 -12.951) 12.951 16.385 ( 0.000 0.000 12.951) 12.951 17.940 ( 0.000 0.000 -4.352) 4.352 17.940 ( 0.000 0.000 4.352) 4.352 18.280 ( 0.000 0.000 -4.972) 4.972 18.280 ( 0.000 0.000 4.972) 4.972 20.414 ( 0.000 0.000 -7.239) 7.239 20.414 ( 0.000 0.000 7.239) 7.239 21.421 ( 0.000 0.000 -11.634) 11.634 21.421 ( 0.000 0.000 11.634) 11.634 36.603 ( 0.000 0.000 -2.726) 2.726 36.603 ( 0.000 0.000 2.726) 2.726 37.338 ( 0.000 0.000 -7.030) 7.030 37.338 ( 0.000 0.000 7.030) 7.030 37.408 ( -0.000 -0.000 -10.708) 10.708 37.408 ( -0.000 -0.000 10.708) 10.708 39.838 ( 0.000 0.000 -3.756) 3.756 39.838 ( 0.000 0.000 3.756) 3.756 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 -1.054 -13.233) 13.275 1.210 ( -0.000 -3.648 -11.073) 11.658 1.401 ( 0.000 2.000 -0.033) 2.000 1.431 ( -0.000 0.597 -1.264) 1.397 1.500 ( 0.000 -2.164 2.643) 3.416 1.583 ( 0.000 -1.235 3.583) 3.790 1.589 ( 0.000 -1.222 3.017) 3.255 1.781 ( -0.000 -5.087 -9.696) 10.950 1.873 ( -0.000 2.196 -2.720) 3.496 1.903 ( 0.000 1.019 2.001) 2.245 1.945 ( -0.000 -2.705 -0.710) 2.797 1.958 ( -0.000 -2.886 -4.449) 5.303 2.075 ( -0.000 -1.473 -4.725) 4.949 2.243 ( 0.000 6.241 0.700) 6.280 2.459 ( -0.000 4.108 -1.056) 4.242 2.573 ( -0.000 -4.023 0.410) 4.044 2.612 ( -0.000 5.662 -1.415) 5.837 2.744 ( -0.000 0.771 -2.624) 2.735 4.008 ( 0.000 -1.184 3.344) 3.547 4.033 ( 0.000 -2.573 4.590) 5.262 4.103 ( 0.000 -1.420 1.432) 2.017 4.120 ( -0.000 -3.143 0.195) 3.149 5.027 ( 0.000 9.467 4.600) 10.525 5.260 ( 0.000 6.018 0.316) 6.026 6.267 ( 0.000 -16.212 32.137) 35.995 6.487 ( 0.000 -28.573 8.603) 29.840 6.694 ( 0.000 -33.439 14.251) 36.349 7.760 ( -0.000 -0.082 -5.563) 5.563 9.702 ( -0.000 12.638 -6.733) 14.320 9.753 ( -0.000 8.571 -7.580) 11.442 13.629 ( -0.000 11.149 -10.499) 15.314 14.798 ( -0.000 40.362 -19.402) 44.783 15.525 ( 0.000 -1.960 1.896) 2.727 16.064 ( -0.000 -3.092 -6.729) 7.406 16.438 ( -0.000 -19.252 -10.551) 21.953 16.503 ( 0.000 27.586 0.387) 27.588 17.146 ( -0.000 1.599 -4.612) 4.881 17.161 ( 0.000 7.481 6.638) 10.001 17.643 ( 0.000 6.263 9.275) 11.191 17.846 ( 0.000 8.435 2.769) 8.878 18.182 ( 0.000 -13.568 14.440) 19.815 18.501 ( 0.000 -33.093 10.993) 34.871 19.642 ( -0.000 4.263 -13.808) 14.451 20.300 ( 0.000 -7.429 15.221) 16.938 20.914 ( -0.000 3.300 -8.476) 9.095 20.996 ( -0.000 -4.602 -8.885) 10.006 36.570 ( 0.000 -0.330 0.675) 0.752 36.583 ( 0.000 -1.304 0.526) 1.407 37.135 ( 0.000 -0.444 3.020) 3.052 37.164 ( -0.000 -0.753 -0.374) 0.841 37.214 ( -0.000 -5.344 -0.866) 5.414 38.392 ( 0.000 11.841 -0.609) 11.856 39.712 ( -0.000 -0.793 -0.789) 1.118 40.019 ( -0.000 2.027 -3.534) 4.074 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 6.657 0.000) 6.657 1.339 ( 0.000 2.044 0.000) 2.044 1.366 ( 0.000 0.086 0.000) 0.086 1.441 ( 0.000 2.139 0.000) 2.139 1.526 ( -0.000 -2.230 -0.000) 2.230 1.560 ( -0.000 -2.895 -0.000) 2.895 1.640 ( -0.000 -5.706 -0.000) 5.706 1.821 ( 0.000 3.354 0.000) 3.354 1.852 ( 0.000 2.921 0.000) 2.921 1.901 ( 0.000 2.562 0.000) 2.562 2.032 ( -0.000 -6.080 -0.000) 6.080 2.074 ( -0.000 -3.453 -0.000) 3.453 2.085 ( -0.000 -0.003 -0.000) 0.003 2.223 ( 0.000 0.481 0.000) 0.481 2.365 ( 0.000 6.084 0.000) 6.084 2.384 ( 0.000 15.007 0.000) 15.007 2.623 ( -0.000 -2.261 -0.000) 2.261 2.751 ( 0.000 1.055 0.000) 1.055 4.008 ( -0.000 -2.113 -0.000) 2.113 4.014 ( -0.000 -1.124 -0.000) 1.124 4.137 ( -0.000 -2.313 -0.000) 2.313 4.275 ( -0.000 -8.771 -0.000) 8.771 4.809 ( 0.000 5.255 0.000) 5.255 5.138 ( 0.000 5.139 0.000) 5.139 6.427 ( -0.000 -31.497 -0.000) 31.497 7.168 ( -0.000 -40.330 -0.000) 40.330 7.395 ( -0.000 -38.462 -0.000) 38.462 7.809 ( -0.000 -2.311 -0.000) 2.311 9.376 ( 0.000 24.999 0.000) 24.999 9.528 ( 0.000 22.533 0.000) 22.533 13.339 ( 0.000 22.735 0.000) 22.735 14.195 ( 0.000 32.530 0.000) 32.530 15.612 ( -0.000 -7.543 -0.000) 7.543 15.863 ( 0.000 21.528 0.000) 21.528 16.181 ( -0.000 -1.389 -0.000) 1.389 16.812 ( 0.000 19.663 0.000) 19.663 16.861 ( -0.000 -8.801 -0.000) 8.801 17.356 ( -0.000 -5.576 -0.000) 5.576 17.458 ( -0.000 -1.063 -0.000) 1.063 17.623 ( 0.000 5.740 0.000) 5.740 18.318 ( -0.000 -13.453 -0.000) 13.453 19.101 ( -0.000 -31.187 -0.000) 31.187 19.869 ( 0.000 2.109 0.000) 2.109 20.091 ( -0.000 -0.272 -0.000) 0.272 20.856 ( 0.000 10.083 0.000) 10.083 21.233 ( -0.000 -8.246 -0.000) 8.246 36.575 ( -0.000 -0.731 -0.000) 0.731 36.612 ( -0.000 -1.430 -0.000) 1.430 37.108 ( -0.000 -0.504 -0.000) 0.504 37.155 ( 0.000 0.961 0.000) 0.961 37.394 ( -0.000 -9.878 -0.000) 9.878 38.109 ( 0.000 15.221 0.000) 15.221 39.729 ( -0.000 -0.530 -0.000) 0.530 39.989 ( 0.000 4.032 0.000) 4.032 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.786 -0.786 -0.000) 1.111 1.367 ( 0.279 -0.279 -0.000) 0.395 1.389 ( -1.826 1.826 0.000) 2.583 1.483 ( 2.530 -2.530 -0.000) 3.578 1.489 ( 1.400 -1.400 -0.000) 1.979 1.533 ( 2.389 -2.389 -0.000) 3.379 1.563 ( 2.652 -2.652 -0.000) 3.750 1.821 ( -4.738 4.738 0.000) 6.700 1.909 ( -2.473 2.473 0.000) 3.497 1.911 ( 3.084 -3.084 -0.000) 4.362 1.929 ( 1.434 -1.434 -0.000) 2.029 2.057 ( 3.037 -3.037 -0.000) 4.295 2.103 ( -3.871 3.871 0.000) 5.475 2.252 ( 2.337 -2.337 -0.000) 3.304 2.412 ( -4.604 4.604 0.000) 6.511 2.591 ( 1.772 -1.772 -0.000) 2.507 2.644 ( -1.542 1.542 0.000) 2.181 2.706 ( -4.034 4.034 0.000) 5.704 3.957 ( 0.017 -0.017 -0.000) 0.025 4.011 ( 1.286 -1.286 -0.000) 1.818 4.125 ( 2.271 -2.271 -0.000) 3.212 4.154 ( 3.969 -3.969 -0.000) 5.614 4.978 ( -2.343 2.343 0.000) 3.314 5.210 ( -3.784 3.784 0.000) 5.352 5.687 ( -2.895 2.895 0.000) 4.094 6.476 ( 18.958 -18.958 -0.000) 26.811 7.321 ( 44.624 -44.624 -0.000) 63.108 7.768 ( -3.807 3.807 0.000) 5.383 9.399 ( -23.267 23.267 0.000) 32.905 10.037 ( 6.310 -6.310 -0.000) 8.924 13.594 ( -13.590 13.590 0.000) 19.219 14.689 ( -24.353 24.353 0.000) 34.441 15.529 ( 2.679 -2.679 -0.000) 3.789 16.151 ( 1.057 -1.057 -0.000) 1.495 16.415 ( -22.025 22.025 0.000) 31.147 16.487 ( -12.939 12.939 0.000) 18.299 16.629 ( 3.851 -3.851 -0.000) 5.445 17.492 ( 3.360 -3.360 -0.000) 4.752 17.645 ( 8.156 -8.156 -0.000) 11.534 17.954 ( -7.266 7.266 0.000) 10.275 17.989 ( 3.100 -3.100 -0.000) 4.384 18.364 ( 12.522 -12.522 -0.000) 17.708 20.059 ( 11.795 -11.795 -0.000) 16.680 20.085 ( 3.940 -3.940 -0.000) 5.571 20.829 ( -7.849 7.849 0.000) 11.100 21.265 ( 8.067 -8.067 -0.000) 11.408 36.555 ( -0.141 0.141 0.000) 0.200 36.605 ( 1.794 -1.794 -0.000) 2.537 37.102 ( 0.296 -0.296 -0.000) 0.418 37.191 ( 0.710 -0.710 -0.000) 1.004 37.250 ( 3.474 -3.474 -0.000) 4.913 38.286 ( -9.746 9.746 0.000) 13.783 39.723 ( 0.194 -0.194 -0.000) 0.274 40.039 ( -1.678 1.678 0.000) 2.373 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.000 0.000 -13.018) 13.018 1.168 ( -0.000 0.000 -13.018) 13.018 1.421 ( -0.000 0.000 -0.492) 0.492 1.421 ( -0.000 0.000 -0.492) 0.492 1.487 ( 0.000 -0.000 4.445) 4.445 1.573 ( 0.000 -0.000 4.275) 4.275 1.573 ( 0.000 -0.000 4.275) 4.275 1.718 ( -0.000 0.000 -12.611) 12.611 1.891 ( 0.000 -0.000 0.106) 0.106 1.914 ( 0.000 -0.000 1.243) 1.243 1.924 ( -0.000 0.000 -5.011) 5.011 1.924 ( -0.000 0.000 -5.011) 5.011 2.056 ( -0.000 0.000 -4.889) 4.889 2.334 ( 0.000 -0.000 2.754) 2.754 2.510 ( -0.000 0.000 -1.151) 1.151 2.510 ( -0.000 0.000 -1.151) 1.151 2.648 ( -0.000 0.000 -1.442) 1.442 2.772 ( -0.000 0.000 -4.123) 4.123 3.995 ( 0.000 -0.000 3.543) 3.543 3.995 ( 0.000 -0.000 3.543) 3.543 4.087 ( 0.000 -0.000 2.136) 2.136 4.087 ( 0.000 -0.000 2.136) 2.136 5.170 ( 0.000 -0.000 4.016) 4.016 5.331 ( 0.000 -0.000 1.899) 1.899 6.162 ( 0.000 -0.000 8.530) 8.530 6.162 ( 0.000 -0.000 8.530) 8.530 6.204 ( 0.000 -0.000 42.616) 42.616 7.768 ( -0.000 0.000 -8.149) 8.149 9.835 ( -0.000 0.000 -6.177) 6.177 9.835 ( -0.000 0.000 -6.177) 6.177 13.754 ( -0.000 0.000 -13.406) 13.406 15.460 ( -0.000 0.000 -20.660) 20.660 15.507 ( 0.000 -0.000 3.033) 3.033 16.028 ( -0.000 0.000 -7.757) 7.757 16.028 ( -0.000 0.000 -7.757) 7.757 16.866 ( -0.000 0.000 -18.611) 18.611 17.233 ( 0.000 -0.000 8.091) 8.091 17.233 ( 0.000 -0.000 8.091) 8.091 17.797 ( 0.000 -0.000 20.685) 20.685 17.959 ( 0.000 -0.000 1.954) 1.954 17.959 ( 0.000 -0.000 1.954) 1.954 18.006 ( 0.000 -0.000 20.004) 20.004 19.695 ( -0.000 0.000 -11.167) 11.167 20.194 ( 0.000 -0.000 10.336) 10.336 20.945 ( -0.000 0.000 -8.829) 8.829 20.945 ( -0.000 0.000 -8.829) 8.829 36.566 ( 0.000 -0.000 0.765) 0.765 36.566 ( 0.000 -0.000 0.765) 0.765 37.133 ( 0.000 -0.000 3.601) 3.601 37.154 ( -0.000 0.000 -1.454) 1.454 37.154 ( -0.000 0.000 -1.454) 1.454 38.527 ( 0.000 -0.000 0.922) 0.922 39.703 ( -0.000 0.000 -1.361) 1.361 40.042 ( -0.000 0.000 -3.734) 3.734 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.000 -0.522 -0.000) 0.522 1.355 ( -0.000 -0.935 -0.000) 0.935 1.401 ( 0.000 2.634 0.000) 2.634 1.460 ( -0.000 -1.301 -0.000) 1.301 1.462 ( -0.000 -3.005 -0.000) 3.005 1.505 ( -0.000 -1.724 -0.000) 1.724 1.534 ( -0.000 -3.876 -0.000) 3.876 1.857 ( -0.000 -1.921 -0.000) 1.921 1.879 ( 0.000 1.992 0.000) 1.992 1.921 ( -0.000 -3.524 -0.000) 3.524 1.952 ( 0.000 2.058 0.000) 2.058 2.006 ( -0.000 -2.549 -0.000) 2.549 2.158 ( 0.000 5.066 0.000) 5.066 2.221 ( -0.000 -0.417 -0.000) 0.417 2.472 ( 0.000 4.214 0.000) 4.214 2.564 ( -0.000 -2.925 -0.000) 2.925 2.631 ( 0.000 6.176 0.000) 6.176 2.773 ( 0.000 2.000 0.000) 2.000 3.970 ( -0.000 -1.373 -0.000) 1.373 3.983 ( -0.000 -1.866 -0.000) 1.866 4.087 ( -0.000 -2.031 -0.000) 2.031 4.122 ( -0.000 -5.271 -0.000) 5.271 4.975 ( 0.000 9.902 0.000) 9.902 5.254 ( 0.000 4.711 0.000) 4.711 5.873 ( -0.000 -17.730 -0.000) 17.730 6.396 ( -0.000 -28.643 -0.000) 28.643 6.567 ( -0.000 -36.192 -0.000) 36.192 7.820 ( 0.000 2.382 0.000) 2.382 9.772 ( 0.000 12.085 0.000) 12.085 9.833 ( 0.000 7.266 0.000) 7.266 13.745 ( 0.000 14.043 0.000) 14.043 14.997 ( 0.000 40.654 0.000) 40.654 15.504 ( -0.000 -2.918 -0.000) 2.918 16.141 ( -0.000 -1.884 -0.000) 1.884 16.472 ( 0.000 33.972 0.000) 33.972 16.561 ( -0.000 -20.247 -0.000) 20.247 17.089 ( 0.000 6.231 0.000) 6.231 17.307 ( 0.000 0.166 0.000) 0.166 17.451 ( 0.000 0.156 0.000) 0.156 17.812 ( 0.000 10.040 0.000) 10.040 18.029 ( -0.000 -13.101 -0.000) 13.101 18.383 ( -0.000 -34.306 -0.000) 34.306 19.898 ( 0.000 1.279 0.000) 1.279 20.034 ( -0.000 -3.921 -0.000) 3.921 21.005 ( 0.000 3.817 0.000) 3.817 21.091 ( -0.000 -4.730 -0.000) 4.730 36.563 ( -0.000 -0.418 -0.000) 0.418 36.577 ( -0.000 -1.574 -0.000) 1.574 37.098 ( -0.000 -0.327 -0.000) 0.327 37.167 ( 0.000 0.228 0.000) 0.228 37.228 ( -0.000 -5.416 -0.000) 5.416 38.397 ( 0.000 10.613 0.000) 10.613 39.721 ( -0.000 -0.253 -0.000) 0.253 40.057 ( 0.000 2.224 0.000) 2.224 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -0.000 0.000 -0.000) 0.000 1.341 ( -0.000 0.000 -0.000) 0.000 1.421 ( -0.000 0.000 -0.000) 0.000 1.425 ( 0.000 -0.000 0.000) 0.000 1.425 ( 0.000 -0.000 0.000) 0.000 1.490 ( -0.000 0.000 -0.000) 0.000 1.490 ( -0.000 0.000 -0.000) 0.000 1.821 ( -0.000 0.000 -0.000) 0.000 1.890 ( -0.000 0.000 -0.000) 0.000 1.901 ( -0.000 0.000 -0.000) 0.000 1.977 ( -0.000 0.000 -0.000) 0.000 1.977 ( -0.000 0.000 -0.000) 0.000 2.215 ( -0.000 0.000 -0.000) 0.000 2.226 ( -0.000 0.000 -0.000) 0.000 2.524 ( -0.000 0.000 -0.000) 0.000 2.524 ( -0.000 0.000 -0.000) 0.000 2.670 ( -0.000 0.000 -0.000) 0.000 2.817 ( 0.000 -0.000 0.000) 0.000 3.954 ( -0.000 0.000 -0.000) 0.000 3.954 ( -0.000 0.000 -0.000) 0.000 4.063 ( -0.000 0.000 -0.000) 0.000 4.063 ( -0.000 0.000 -0.000) 0.000 5.126 ( -0.000 0.000 -0.000) 0.000 5.308 ( -0.000 0.000 -0.000) 0.000 5.723 ( -0.000 0.000 -0.000) 0.000 6.072 ( -0.000 0.000 -0.000) 0.000 6.072 ( -0.000 0.000 -0.000) 0.000 7.856 ( -0.000 0.000 -0.000) 0.000 9.900 ( -0.000 0.000 -0.000) 0.000 9.900 ( -0.000 0.000 -0.000) 0.000 13.900 ( -0.000 0.000 -0.000) 0.000 15.474 ( -0.000 0.000 -0.000) 0.000 15.681 ( -0.000 0.000 -0.000) 0.000 16.118 ( -0.000 0.000 -0.000) 0.000 16.118 ( -0.000 0.000 -0.000) 0.000 17.142 ( -0.000 0.000 -0.000) 0.000 17.142 ( -0.000 0.000 -0.000) 0.000 17.186 ( 0.000 -0.000 0.000) 0.000 17.454 ( -0.000 0.000 -0.000) 0.000 17.788 ( 0.000 -0.000 0.000) 0.000 17.937 ( -0.000 0.000 -0.000) 0.000 17.937 ( -0.000 0.000 -0.000) 0.000 19.917 ( 0.000 -0.000 0.000) 0.000 19.981 ( -0.000 0.000 -0.000) 0.000 21.039 ( -0.000 0.000 -0.000) 0.000 21.039 ( -0.000 0.000 -0.000) 0.000 36.558 ( -0.000 0.000 -0.000) 0.000 36.558 ( -0.000 0.000 -0.000) 0.000 37.095 ( -0.000 0.000 -0.000) 0.000 37.169 ( -0.000 0.000 -0.000) 0.000 37.169 ( -0.000 0.000 -0.000) 0.000 38.518 ( -0.000 0.000 -0.000) 0.000 39.718 ( -0.000 0.000 -0.000) 0.000 40.081 ( -0.000 0.000 -0.000) 0.000 =================== 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 3/15552 10.0 85.657 85.657 108.322 -0.000 0.000 0.000 3/15552 20.0 20.009 20.009 27.000 -0.000 0.000 0.000 3/15552 30.0 11.455 11.455 15.090 -0.000 0.000 0.000 3/15552 40.0 7.799 7.799 10.162 -0.000 0.000 0.000 3/15552 50.0 5.649 5.649 7.342 -0.000 0.000 0.000 3/15552 60.0 4.276 4.276 5.559 -0.000 0.000 0.000 3/15552 70.0 3.364 3.364 4.371 -0.000 0.000 0.000 3/15552 80.0 2.739 2.739 3.549 -0.000 0.000 0.000 3/15552 90.0 2.295 2.295 2.957 -0.000 0.000 0.000 3/15552 100.0 1.969 1.969 2.519 -0.000 0.000 0.000 3/15552 110.0 1.722 1.722 2.184 -0.000 0.000 0.000 3/15552 120.0 1.530 1.530 1.923 -0.000 0.000 0.000 3/15552 130.0 1.376 1.376 1.714 -0.000 0.000 0.000 3/15552 140.0 1.251 1.251 1.545 -0.000 0.000 0.000 3/15552 150.0 1.147 1.147 1.406 -0.000 0.000 0.000 3/15552 160.0 1.060 1.060 1.290 -0.000 0.000 0.000 3/15552 170.0 0.985 0.985 1.191 -0.000 0.000 0.000 3/15552 180.0 0.920 0.920 1.106 -0.000 0.000 0.000 3/15552 190.0 0.864 0.864 1.033 -0.000 0.000 0.000 3/15552 200.0 0.814 0.814 0.970 -0.000 0.000 0.000 3/15552 210.0 0.770 0.770 0.914 -0.000 0.000 0.000 3/15552 220.0 0.731 0.731 0.864 -0.000 0.000 0.000 3/15552 230.0 0.696 0.696 0.819 -0.000 0.000 0.000 3/15552 240.0 0.664 0.664 0.780 -0.000 0.000 0.000 3/15552 250.0 0.635 0.635 0.744 -0.000 0.000 0.000 3/15552 260.0 0.608 0.608 0.711 -0.000 0.000 0.000 3/15552 270.0 0.584 0.584 0.681 -0.000 0.000 0.000 3/15552 280.0 0.562 0.562 0.654 -0.000 0.000 0.000 3/15552 290.0 0.541 0.541 0.628 -0.000 0.000 0.000 3/15552 300.0 0.522 0.522 0.605 -0.000 0.000 0.000 3/15552 310.0 0.504 0.504 0.584 -0.000 0.000 0.000 3/15552 320.0 0.487 0.487 0.564 -0.000 0.000 0.000 3/15552 330.0 0.472 0.472 0.545 -0.000 0.000 0.000 3/15552 340.0 0.457 0.457 0.528 -0.000 0.000 0.000 3/15552 350.0 0.444 0.444 0.512 -0.000 0.000 0.000 3/15552 360.0 0.431 0.431 0.496 -0.000 0.000 0.000 3/15552 370.0 0.419 0.419 0.482 -0.000 0.000 0.000 3/15552 380.0 0.407 0.407 0.469 -0.000 0.000 0.000 3/15552 390.0 0.396 0.396 0.456 -0.000 0.000 0.000 3/15552 400.0 0.386 0.386 0.444 -0.000 0.000 0.000 3/15552 410.0 0.376 0.376 0.432 -0.000 0.000 0.000 3/15552 420.0 0.367 0.367 0.421 -0.000 0.000 0.000 3/15552 430.0 0.358 0.358 0.411 -0.000 0.000 0.000 3/15552 440.0 0.350 0.350 0.401 -0.000 0.000 0.000 3/15552 450.0 0.342 0.342 0.392 -0.000 0.000 0.000 3/15552 460.0 0.334 0.334 0.383 -0.000 0.000 0.000 3/15552 470.0 0.327 0.327 0.375 -0.000 0.000 0.000 3/15552 480.0 0.320 0.320 0.367 -0.000 0.000 0.000 3/15552 490.0 0.314 0.314 0.359 -0.000 0.000 0.000 3/15552 500.0 0.307 0.307 0.351 -0.000 0.000 0.000 3/15552 510.0 0.301 0.301 0.344 -0.000 0.000 0.000 3/15552 520.0 0.295 0.295 0.337 -0.000 0.000 0.000 3/15552 530.0 0.289 0.289 0.331 -0.000 0.000 0.000 3/15552 540.0 0.284 0.284 0.324 -0.000 0.000 0.000 3/15552 550.0 0.279 0.279 0.318 -0.000 0.000 0.000 3/15552 560.0 0.274 0.274 0.313 -0.000 0.000 0.000 3/15552 570.0 0.269 0.269 0.307 -0.000 0.000 0.000 3/15552 580.0 0.264 0.264 0.302 -0.000 0.000 0.000 3/15552 590.0 0.260 0.260 0.296 -0.000 0.000 0.000 3/15552 600.0 0.255 0.255 0.291 -0.000 0.000 0.000 3/15552 610.0 0.251 0.251 0.286 -0.000 0.000 0.000 3/15552 620.0 0.247 0.247 0.282 -0.000 0.000 0.000 3/15552 630.0 0.243 0.243 0.277 -0.000 0.000 0.000 3/15552 640.0 0.239 0.239 0.273 -0.000 0.000 0.000 3/15552 650.0 0.235 0.235 0.268 -0.000 0.000 0.000 3/15552 660.0 0.232 0.232 0.264 -0.000 0.000 0.000 3/15552 670.0 0.228 0.228 0.260 -0.000 0.000 0.000 3/15552 680.0 0.225 0.225 0.256 -0.000 0.000 0.000 3/15552 690.0 0.222 0.222 0.253 -0.000 0.000 0.000 3/15552 700.0 0.218 0.218 0.249 -0.000 0.000 0.000 3/15552 710.0 0.215 0.215 0.245 -0.000 0.000 0.000 3/15552 720.0 0.212 0.212 0.242 -0.000 0.000 0.000 3/15552 730.0 0.209 0.209 0.238 -0.000 0.000 0.000 3/15552 740.0 0.206 0.206 0.235 -0.000 0.000 0.000 3/15552 750.0 0.204 0.204 0.232 -0.000 0.000 0.000 3/15552 760.0 0.201 0.201 0.229 -0.000 0.000 0.000 3/15552 770.0 0.198 0.198 0.226 -0.000 0.000 0.000 3/15552 780.0 0.196 0.196 0.223 -0.000 0.000 0.000 3/15552 790.0 0.193 0.193 0.220 -0.000 0.000 0.000 3/15552 800.0 0.191 0.191 0.217 -0.000 0.000 0.000 3/15552 810.0 0.189 0.189 0.215 -0.000 0.000 0.000 3/15552 820.0 0.186 0.186 0.212 -0.000 0.000 0.000 3/15552 830.0 0.184 0.184 0.209 -0.000 0.000 0.000 3/15552 840.0 0.182 0.182 0.207 -0.000 0.000 0.000 3/15552 850.0 0.180 0.180 0.204 -0.000 0.000 0.000 3/15552 860.0 0.178 0.178 0.202 -0.000 0.000 0.000 3/15552 870.0 0.175 0.175 0.200 -0.000 0.000 0.000 3/15552 880.0 0.173 0.173 0.197 -0.000 0.000 0.000 3/15552 890.0 0.172 0.172 0.195 -0.000 0.000 0.000 3/15552 900.0 0.170 0.170 0.193 -0.000 0.000 0.000 3/15552 910.0 0.168 0.168 0.191 -0.000 0.000 0.000 3/15552 920.0 0.166 0.166 0.189 -0.000 0.000 0.000 3/15552 930.0 0.164 0.164 0.187 -0.000 0.000 0.000 3/15552 940.0 0.162 0.162 0.185 -0.000 0.000 0.000 3/15552 950.0 0.161 0.161 0.183 -0.000 0.000 0.000 3/15552 960.0 0.159 0.159 0.181 -0.000 0.000 0.000 3/15552 970.0 0.157 0.157 0.179 -0.000 0.000 0.000 3/15552 980.0 0.156 0.156 0.177 -0.000 0.000 0.000 3/15552 990.0 0.154 0.154 0.175 -0.000 0.000 0.000 3/15552 1000.0 0.153 0.153 0.173 -0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:14:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|