element(s): ['Mg', 'O'] AFLOW prototype label: AB_oI48_72_3j_3j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['21.6124', '0.28527605', '0.19516111', '0.95240624', '0.83353017', '0.79064237', '0.83435111', '0.37183815', '0.16477261', '0.87177363', '0.66519361', '0.45243077', '0.32885612', '0.29062048', '0.33440807'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0.95240624 0.83353017 0. ] [0.79064237 0.83435111 0. ] [0.37183815 0.16477261 0. ] [0.87177363 0.66519361 0. ] [0.45243077 0.32885612 0. ] [0.29062048 0.33440807 0. ]] spacegroup = 72 cell = [[21.6124, 0, 0], [0, 6.1655, 0], [0, 0, 4.2179]] ========================================= Step Time Energy fmax BFGS: 0 14:42:16 -101.833148 1.768540 BFGS: 1 14:42:16 -102.007639 1.754408 BFGS: 2 14:42:16 -102.143113 1.725197 BFGS: 3 14:42:16 -102.229562 1.694700 BFGS: 4 14:42:16 -102.309960 1.663148 BFGS: 5 14:42:16 -102.390732 1.630759 BFGS: 6 14:42:16 -102.472567 1.597584 BFGS: 7 14:42:16 -102.555141 1.563340 BFGS: 8 14:42:16 -102.638118 1.528235 BFGS: 9 14:42:16 -102.721173 1.492576 BFGS: 10 14:42:16 -102.804102 1.455867 BFGS: 11 14:42:16 -102.886563 1.418208 BFGS: 12 14:42:16 -102.968382 1.379698 BFGS: 13 14:42:16 -103.049412 1.341247 BFGS: 14 14:42:16 -103.129456 1.301061 BFGS: 15 14:42:16 -103.208409 1.260045 BFGS: 16 14:42:16 -103.286164 1.218210 BFGS: 17 14:42:17 -103.362659 1.176528 BFGS: 18 14:42:17 -103.437819 1.133170 BFGS: 19 14:42:17 -103.511591 1.088992 BFGS: 20 14:42:17 -103.583949 1.044142 BFGS: 21 14:42:17 -103.654882 0.998596 BFGS: 22 14:42:17 -103.724404 0.952338 BFGS: 23 14:42:17 -103.792546 0.905478 BFGS: 24 14:42:17 -103.859366 0.858074 BFGS: 25 14:42:17 -103.924947 0.810195 BFGS: 26 14:42:17 -103.989390 0.761920 BFGS: 27 14:42:17 -104.052826 0.713360 BFGS: 28 14:42:17 -104.115402 0.664560 BFGS: 29 14:42:17 -104.177423 0.614705 BFGS: 30 14:42:17 -104.238842 0.565856 BFGS: 31 14:42:18 -104.300091 0.517168 BFGS: 32 14:42:18 -104.361329 0.499825 BFGS: 33 14:42:18 -104.422733 0.499926 BFGS: 34 14:42:18 -104.484470 0.500848 BFGS: 35 14:42:18 -104.546681 0.502602 BFGS: 36 14:42:18 -104.609501 0.505180 BFGS: 37 14:42:18 -104.672693 0.508605 BFGS: 38 14:42:19 -104.736258 0.512015 BFGS: 39 14:42:19 -104.799382 0.514863 BFGS: 40 14:42:19 -104.862305 0.517552 BFGS: 41 14:42:19 -104.925063 0.520255 BFGS: 42 14:42:19 -104.987714 0.523804 BFGS: 43 14:42:19 -105.050386 0.526410 BFGS: 44 14:42:19 -105.112934 0.529188 BFGS: 45 14:42:19 -105.175383 0.532235 BFGS: 46 14:42:19 -105.237763 0.535328 BFGS: 47 14:42:20 -105.300078 0.538533 BFGS: 48 14:42:20 -105.362332 0.542021 BFGS: 49 14:42:20 -105.424553 0.545522 BFGS: 50 14:42:20 -105.486693 0.549328 BFGS: 51 14:42:20 -105.548797 0.561090 BFGS: 52 14:42:20 -105.611168 0.610646 BFGS: 53 14:42:20 -105.673732 0.653693 BFGS: 54 14:42:20 -105.736103 0.696328 BFGS: 55 14:42:20 -105.798445 0.738769 BFGS: 56 14:42:21 -105.860963 0.781684 BFGS: 57 14:42:21 -105.923311 0.824579 BFGS: 58 14:42:21 -105.985517 0.867519 BFGS: 59 14:42:21 -106.047452 0.909994 BFGS: 60 14:42:21 -106.109139 0.952127 BFGS: 61 14:42:21 -106.170563 0.994103 BFGS: 62 14:42:22 -106.231749 1.035691 BFGS: 63 14:42:22 -106.292647 1.076917 BFGS: 64 14:42:22 -106.353255 1.117827 BFGS: 65 14:42:22 -106.413563 1.158453 BFGS: 66 14:42:22 -106.473551 1.198777 BFGS: 67 14:42:22 -106.533206 1.238784 BFGS: 68 14:42:22 -106.592529 1.278536 BFGS: 69 14:42:22 -106.651443 1.317855 BFGS: 70 14:42:22 -106.709929 1.356768 BFGS: 71 14:42:22 -106.767933 1.395221 BFGS: 72 14:42:23 -106.825451 1.432949 BFGS: 73 14:42:23 -106.882642 1.470971 BFGS: 74 14:42:23 -106.939174 1.507738 BFGS: 75 14:42:23 -106.995853 1.545698 BFGS: 76 14:42:23 -107.053860 1.585776 BFGS: 77 14:42:23 -107.117238 1.639609 BFGS: 78 14:42:23 -107.184826 1.714796 BFGS: 79 14:42:23 -107.249157 1.785887 BFGS: 80 14:42:23 -107.310994 1.848183 BFGS: 81 14:42:24 -107.371389 1.905784 BFGS: 82 14:42:24 -107.430769 1.960916 BFGS: 83 14:42:24 -107.489343 2.014696 BFGS: 84 14:42:24 -107.547195 2.067160 BFGS: 85 14:42:24 -107.604510 2.120289 BFGS: 86 14:42:24 -107.661291 2.173221 BFGS: 87 14:42:25 -107.717620 2.226456 BFGS: 88 14:42:25 -107.773558 2.280167 BFGS: 89 14:42:25 -107.829170 2.334557 BFGS: 90 14:42:25 -107.884520 2.389797 BFGS: 91 14:42:25 -107.939671 2.446048 BFGS: 92 14:42:25 -107.994688 2.503511 BFGS: 93 14:42:25 -108.049635 2.562401 BFGS: 94 14:42:26 -108.104570 2.622948 BFGS: 95 14:42:26 -108.159600 2.684903 BFGS: 96 14:42:26 -108.214876 2.748272 BFGS: 97 14:42:26 -108.270527 2.812099 BFGS: 98 14:42:26 -108.326714 2.877690 BFGS: 99 14:42:26 -108.383629 2.944113 BFGS: 100 14:42:26 -108.441444 3.012474 BFGS: 101 14:42:26 -108.500355 3.081870 BFGS: 102 14:42:26 -108.560641 3.153067 BFGS: 103 14:42:27 -108.622593 3.225572 BFGS: 104 14:42:27 -108.686582 3.299661 BFGS: 105 14:42:27 -108.753053 3.375215 BFGS: 106 14:42:27 -108.822575 3.451984 BFGS: 107 14:42:27 -108.895895 3.529935 BFGS: 108 14:42:27 -108.974004 3.608527 BFGS: 109 14:42:27 -109.058284 3.687444 BFGS: 110 14:42:27 -109.150711 3.765779 BFGS: 111 14:42:27 -109.254239 3.843436 BFGS: 112 14:42:28 -109.372830 3.917051 BFGS: 113 14:42:28 -109.512768 3.987583 BFGS: 114 14:42:28 -109.682495 4.051408 BFGS: 115 14:42:28 -109.893582 4.109116 BFGS: 116 14:42:28 -110.159257 4.159513 BFGS: 117 14:42:28 -110.493067 4.205630 BFGS: 118 14:42:28 -110.905008 4.251444 BFGS: 119 14:42:29 -111.399722 4.305263 BFGS: 120 14:42:29 -111.976959 4.394846 BFGS: 121 14:42:29 -112.602963 4.500474 BFGS: 122 14:42:29 -113.254402 4.650113 BFGS: 123 14:42:29 -113.899597 4.855788 BFGS: 124 14:42:29 -114.506942 5.109598 BFGS: 125 14:42:29 -115.063937 5.371833 BFGS: 126 14:42:29 -115.593589 5.598234 BFGS: 127 14:42:29 -116.129651 5.781816 BFGS: 128 14:42:30 -116.696180 5.938008 BFGS: 129 14:42:30 -117.296719 6.066963 BFGS: 130 14:42:30 -117.907260 6.117204 BFGS: 131 14:42:30 -118.476476 6.067391 BFGS: 132 14:42:30 -119.055431 6.080869 BFGS: 133 14:42:30 -119.548215 6.136216 BFGS: 134 14:42:30 -119.976122 6.241111 BFGS: 135 14:42:30 -120.360827 6.385825 BFGS: 136 14:42:30 -120.724557 6.565326 BFGS: 137 14:42:31 -121.081114 6.750958 BFGS: 138 14:42:31 -121.443001 6.947660 BFGS: 139 14:42:31 -121.812936 7.154103 BFGS: 140 14:42:31 -122.191400 7.368662 BFGS: 141 14:42:31 -122.577877 7.589449 BFGS: 142 14:42:31 -122.973283 7.814602 BFGS: 143 14:42:31 -123.380923 8.042495 BFGS: 144 14:42:32 -123.800903 8.270854 BFGS: 145 14:42:32 -124.241534 8.500650 BFGS: 146 14:42:32 -124.712993 8.731993 BFGS: 147 14:42:32 -125.229209 8.961294 BFGS: 148 14:42:32 -125.761888 9.169272 BFGS: 149 14:42:32 -126.315192 9.342724 BFGS: 150 14:42:32 -126.895908 9.471010 BFGS: 151 14:42:32 -127.513295 9.535948 BFGS: 152 14:42:32 -128.183067 9.514811 BFGS: 153 14:42:33 -128.917139 9.350325 BFGS: 154 14:42:33 -129.765396 8.950412 BFGS: 155 14:42:33 -130.692522 8.209525 BFGS: 156 14:42:33 -131.561096 7.194734 BFGS: 157 14:42:33 -132.386572 5.962684 BFGS: 158 14:42:33 -133.214206 4.527354 BFGS: 159 14:42:33 -134.109877 2.880416 BFGS: 160 14:42:33 -135.101067 2.448945 BFGS: 161 14:42:33 -136.041731 2.372284 BFGS: 162 14:42:34 -137.009217 2.641735 BFGS: 163 14:42:34 -138.300308 3.369428 BFGS: 164 14:42:34 -139.851510 4.994367 BFGS: 165 14:42:34 -141.751356 3.437224 BFGS: 166 14:42:34 -143.419757 5.231716 BFGS: 167 14:42:34 -146.285784 5.532336 BFGS: 168 14:42:34 -150.113804 6.435401 BFGS: 169 14:42:34 -154.785843 7.691329 BFGS: 170 14:42:34 -160.341519 9.163551 BFGS: 171 14:42:35 -166.782537 10.476944 BFGS: 172 14:42:35 -173.691913 10.736647 BFGS: 173 14:42:35 -179.253366 7.760589 BFGS: 174 14:42:35 -182.096345 4.906769 BFGS: 175 14:42:35 -182.667063 4.955605 BFGS: 176 14:42:35 -183.796395 5.741911 BFGS: 177 14:42:35 -184.859736 5.772847 BFGS: 178 14:42:35 -185.870662 5.152641 BFGS: 179 14:42:35 -186.832837 5.144035 BFGS: 180 14:42:35 -187.759959 5.193327 BFGS: 181 14:42:36 -188.664990 5.251646 BFGS: 182 14:42:36 -189.567690 5.328460 BFGS: 183 14:42:36 -190.398944 5.415560 BFGS: 184 14:42:36 -191.154958 5.508755 BFGS: 185 14:42:36 -191.845597 5.600267 BFGS: 186 14:42:36 -192.477820 5.698653 BFGS: 187 14:42:36 -193.058721 5.792806 BFGS: 188 14:42:36 -193.601848 5.880905 BFGS: 189 14:42:36 -194.120009 5.962596 BFGS: 190 14:42:37 -194.623571 6.038130 BFGS: 191 14:42:37 -195.119921 6.107949 BFGS: 192 14:42:37 -195.614360 6.172531 BFGS: 193 14:42:37 -196.111636 6.238875 BFGS: 194 14:42:37 -196.609370 6.293932 BFGS: 195 14:42:37 -197.116908 6.346137 BFGS: 196 14:42:37 -197.633305 6.393279 BFGS: 197 14:42:37 -198.160505 6.435047 BFGS: 198 14:42:37 -198.701513 6.471910 BFGS: 199 14:42:38 -199.258583 6.503333 BFGS: 200 14:42:38 -199.834650 6.528583 BFGS: 201 14:42:38 -200.433793 6.547035 BFGS: 202 14:42:38 -201.061397 6.556880 BFGS: 203 14:42:38 -201.722918 6.558344 BFGS: 204 14:42:38 -202.421851 6.549230 BFGS: 205 14:42:38 -203.156282 6.530885 BFGS: 206 14:42:38 -203.917133 6.508688 BFGS: 207 14:42:38 -204.690448 6.487348 BFGS: 208 14:42:38 -205.461126 6.472740 BFGS: 209 14:42:39 -206.218065 6.467744 BFGS: 210 14:42:39 -206.953747 6.474583 BFGS: 211 14:42:39 -207.660029 6.492580 BFGS: 212 14:42:39 -208.333757 6.523642 BFGS: 213 14:42:39 -208.971638 6.565661 BFGS: 214 14:42:39 -209.574865 6.617333 BFGS: 215 14:42:39 -210.144883 6.676963 BFGS: 216 14:42:39 -210.681923 6.743776 BFGS: 217 14:42:39 -211.192885 6.816750 BFGS: 218 14:42:40 -211.669616 6.891713 BFGS: 219 14:42:40 -212.115204 6.965818 BFGS: 220 14:42:40 -212.532097 7.041089 BFGS: 221 14:42:40 -212.918868 7.114132 BFGS: 222 14:42:40 -213.277357 7.183886 BFGS: 223 14:42:40 -213.608635 7.247391 BFGS: 224 14:42:40 -213.915939 7.306063 BFGS: 225 14:42:40 -214.201962 7.359222 BFGS: 226 14:42:41 -214.470499 7.407188 BFGS: 227 14:42:41 -214.725567 7.451269 BFGS: 228 14:42:41 -214.970162 7.490606 BFGS: 229 14:42:41 -215.207984 7.533520 BFGS: 230 14:42:41 -215.438595 7.563592 BFGS: 231 14:42:41 -215.669042 7.594239 BFGS: 232 14:42:41 -215.896659 7.619055 BFGS: 233 14:42:41 -216.126027 7.645047 BFGS: 234 14:42:42 -216.353728 7.665552 BFGS: 235 14:42:42 -216.584516 7.688232 BFGS: 236 14:42:42 -216.813750 7.704778 BFGS: 237 14:42:42 -217.047104 7.725296 BFGS: 238 14:42:42 -217.278449 7.738860 BFGS: 239 14:42:42 -217.514963 7.758397 BFGS: 240 14:42:42 -217.749278 7.770527 BFGS: 241 14:42:42 -217.989432 7.790009 BFGS: 242 14:42:43 -218.227453 7.801136 BFGS: 243 14:42:43 -218.473041 7.816153 BFGS: 244 14:42:43 -218.719531 7.831060 BFGS: 245 14:42:43 -218.972054 7.854006 BFGS: 246 14:42:43 -219.224928 7.872242 BFGS: 247 14:42:43 -219.485285 7.899952 BFGS: 248 14:42:43 -219.747157 7.923449 BFGS: 249 14:42:44 -220.016878 7.955765 BFGS: 250 14:42:44 -220.290026 7.986456 BFGS: 251 14:42:44 -220.567913 8.023233 BFGS: 252 14:42:44 -220.850703 8.061276 BFGS: 253 14:42:44 -221.135177 8.104550 BFGS: 254 14:42:44 -221.424620 8.147084 BFGS: 255 14:42:45 -221.713446 8.195976 BFGS: 256 14:42:45 -222.008907 8.243082 BFGS: 257 14:42:45 -222.301570 8.297172 BFGS: 258 14:42:45 -222.604329 8.348701 BFGS: 259 14:42:45 -222.906086 8.406620 BFGS: 260 14:42:45 -223.221238 8.464770 BFGS: 261 14:42:45 -223.546889 8.530656 BFGS: 262 14:42:46 -223.873018 8.594126 BFGS: 263 14:42:46 -224.228243 8.678583 BFGS: 264 14:42:46 -224.582657 8.749425 BFGS: 265 14:42:46 -224.930950 8.837713 BFGS: 266 14:42:46 -225.311288 8.917839 BFGS: 267 14:42:47 -225.663586 9.016644 BFGS: 268 14:42:47 -226.044196 9.112438 BFGS: 269 14:42:47 -226.409917 9.208855 BFGS: 270 14:42:47 -226.786739 9.299048 BFGS: 271 14:42:47 -227.154959 9.389095 BFGS: 272 14:42:48 -227.520872 9.473460 BFGS: 273 14:42:48 -227.876262 9.554412 BFGS: 274 14:42:48 -228.222067 9.634364 BFGS: 275 14:42:48 -228.558163 9.709832 BFGS: 276 14:42:49 -228.879844 9.782238 BFGS: 277 14:42:49 -229.187903 9.851567 BFGS: 278 14:42:49 -229.483426 9.919233 BFGS: 279 14:42:49 -229.768486 9.985192 BFGS: 280 14:42:49 -230.045937 10.048358 BFGS: 281 14:42:50 -230.320779 10.108461 BFGS: 282 14:42:50 -230.594808 10.166055 BFGS: 283 14:42:50 -230.876215 10.233079 BFGS: 284 14:42:51 -231.168542 10.281993 BFGS: 285 14:42:51 -231.473359 10.326562 BFGS: 286 14:42:51 -231.755881 10.361100 BFGS: 287 14:42:51 -232.022487 10.388184 BFGS: 288 14:42:51 -232.277820 10.409293 BFGS: 289 14:42:51 -232.525934 10.426931 BFGS: 290 14:42:52 -232.768289 10.439853 BFGS: 291 14:42:52 -233.007625 10.449695 BFGS: 292 14:42:52 -233.245068 10.456315 BFGS: 293 14:42:52 -233.479785 10.462721 BFGS: 294 14:42:53 -233.714080 10.465948 BFGS: 295 14:42:53 -233.950073 10.468924 BFGS: 296 14:42:53 -234.187531 10.477275 BFGS: 297 14:42:53 -234.425650 10.478209 BFGS: 298 14:42:53 -234.666387 10.479048 BFGS: 299 14:42:53 -234.909212 10.480644 BFGS: 300 14:42:53 -235.154591 10.481009 BFGS: 301 14:42:54 -235.402427 10.481148 BFGS: 302 14:42:54 -235.653204 10.487919 BFGS: 303 14:42:54 -235.905282 10.487827 BFGS: 304 14:42:54 -236.160611 10.489109 BFGS: 305 14:42:54 -236.418672 10.489081 BFGS: 306 14:42:54 -236.680313 10.489484 BFGS: 307 14:42:54 -236.944631 10.489691 BFGS: 308 14:42:55 -237.212790 10.490464 BFGS: 309 14:42:55 -237.483209 10.490836 BFGS: 310 14:42:55 -237.757939 10.491954 BFGS: 311 14:42:55 -238.034113 10.492509 BFGS: 312 14:42:55 -238.315441 10.494366 BFGS: 313 14:42:55 -238.596852 10.500853 BFGS: 314 14:42:55 -238.883396 10.502931 BFGS: 315 14:42:55 -239.167762 10.502376 BFGS: 316 14:42:56 -239.460262 10.504544 BFGS: 317 14:42:56 -239.749335 10.503696 BFGS: 318 14:42:56 -240.046414 10.504960 BFGS: 319 14:42:56 -240.341859 10.504560 BFGS: 320 14:42:56 -240.642848 10.505542 BFGS: 321 14:42:56 -240.943733 10.505257 BFGS: 322 14:42:57 -241.248530 10.505731 BFGS: 323 14:42:57 -241.553591 10.505337 BFGS: 324 14:42:57 -241.861492 10.505332 BFGS: 325 14:42:57 -242.168209 10.504579 BFGS: 326 14:42:57 -242.472606 10.503721 BFGS: 327 14:42:57 -242.774154 10.502498 BFGS: 328 14:42:58 -243.073267 10.501338 BFGS: 329 14:42:58 -243.369183 10.499430 BFGS: 330 14:42:58 -243.662826 10.497550 BFGS: 331 14:42:58 -243.952670 10.494789 BFGS: 332 14:42:58 -244.240644 10.492016 BFGS: 333 14:42:58 -244.523819 10.488178 BFGS: 334 14:42:58 -244.805920 10.484525 BFGS: 335 14:42:58 -245.081910 10.479383 BFGS: 336 14:42:58 -245.357551 10.474514 BFGS: 337 14:42:59 -245.626291 10.469142 BFGS: 338 14:42:59 -245.893826 10.462596 BFGS: 339 14:42:59 -246.154538 10.454762 BFGS: 340 14:42:59 -246.411557 10.447471 BFGS: 341 14:42:59 -246.660539 10.439627 BFGS: 342 14:42:59 -246.901385 10.430716 BFGS: 343 14:43:00 -247.128436 10.418969 BFGS: 344 14:43:00 -247.339730 10.405692 BFGS: 345 14:43:00 -247.734350 10.402973 BFGS: 346 14:43:00 -248.053326 10.388965 BFGS: 347 14:43:00 -248.406546 10.399446 BFGS: 348 14:43:00 -248.843361 10.404410 BFGS: 349 14:43:01 -249.241949 10.405542 BFGS: 350 14:43:01 -249.661008 10.407252 BFGS: 351 14:43:01 -250.062341 10.407058 BFGS: 352 14:43:01 -250.449287 10.405106 BFGS: 353 14:43:01 -250.840478 10.401021 BFGS: 354 14:43:01 -251.245142 10.398806 BFGS: 355 14:43:01 -251.662790 10.397769 BFGS: 356 14:43:02 -252.096542 10.398041 BFGS: 357 14:43:02 -252.543787 10.400620 BFGS: 358 14:43:02 -253.010540 10.405875 BFGS: 359 14:43:02 -253.492822 10.410654 BFGS: 360 14:43:02 -253.998073 10.420556 BFGS: 361 14:43:02 -254.522590 10.429239 BFGS: 362 14:43:02 -255.075076 10.442450 BFGS: 363 14:43:02 -255.654735 10.458102 BFGS: 364 14:43:03 -256.265624 10.477283 BFGS: 365 14:43:03 -256.906803 10.494505 BFGS: 366 14:43:03 -257.585305 10.518298 BFGS: 367 14:43:03 -258.300799 10.538069 BFGS: 368 14:43:03 -259.056616 10.566805 BFGS: 369 14:43:03 -259.854972 10.588802 BFGS: 370 14:43:03 -260.695433 10.619469 BFGS: 371 14:43:03 -261.581414 10.642081 BFGS: 372 14:43:04 -262.510828 10.674245 BFGS: 373 14:43:04 -263.486104 10.695302 BFGS: 374 14:43:04 -264.505487 10.727272 BFGS: 375 14:43:04 -265.568318 10.742697 BFGS: 376 14:43:04 -266.675576 10.773789 BFGS: 377 14:43:04 -267.821247 10.773255 BFGS: 378 14:43:04 -269.021750 10.825629 BFGS: 379 14:43:04 -270.222410 10.869092 BFGS: 380 14:43:04 -271.437095 10.884343 BFGS: 381 14:43:05 -272.681640 10.867642 BFGS: 382 14:43:05 -273.956948 10.835012 BFGS: 383 14:43:05 -275.252273 10.784747 BFGS: 384 14:43:05 -276.559808 10.718301 BFGS: 385 14:43:05 -277.873158 10.634615 BFGS: 386 14:43:05 -279.185241 10.528403 BFGS: 387 14:43:05 -280.494575 10.397601 BFGS: 388 14:43:05 -281.800955 10.243555 BFGS: 389 14:43:05 -283.104011 10.067635 BFGS: 390 14:43:06 -284.404060 9.872361 BFGS: 391 14:43:06 -285.700471 9.660339 BFGS: 392 14:43:06 -286.993380 9.432235 BFGS: 393 14:43:06 -288.282002 9.187627 BFGS: 394 14:43:06 -289.568119 8.933737 BFGS: 395 14:43:06 -290.844158 8.662184 BFGS: 396 14:43:06 -292.114973 8.383821 BFGS: 397 14:43:07 -293.370686 8.084441 BFGS: 398 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BFGS: 769 14:43:44 -362.640522 7.084519 BFGS: 770 14:43:44 -362.844264 7.187919 BFGS: 771 14:43:44 -363.044325 7.281881 BFGS: 772 14:43:44 -363.232101 7.359946 BFGS: 773 14:43:44 -363.412575 7.426847 BFGS: 774 14:43:45 -363.588516 7.482550 BFGS: 775 14:43:45 -363.761211 7.527735 BFGS: 776 14:43:45 -363.931419 7.562610 BFGS: 777 14:43:45 -364.099985 7.586229 BFGS: 778 14:43:45 -364.266702 7.598726 BFGS: 779 14:43:45 -364.432033 7.599949 BFGS: 780 14:43:45 -364.596162 7.589726 BFGS: 781 14:43:45 -364.759249 7.568015 BFGS: 782 14:43:45 -364.921408 7.534702 BFGS: 783 14:43:45 -365.082755 7.489801 BFGS: 784 14:43:45 -365.242995 7.433506 BFGS: 785 14:43:45 -365.402311 7.365702 BFGS: 786 14:43:45 -365.560547 7.286458 BFGS: 787 14:43:45 -365.717563 7.197166 BFGS: 788 14:43:45 -365.873537 7.094949 BFGS: 789 14:43:46 -366.027485 6.981479 BFGS: 790 14:43:46 -366.179276 6.856693 BFGS: 791 14:43:46 -366.328561 6.720669 BFGS: 792 14:43:46 -366.474985 6.573474 BFGS: 793 14:43:46 -366.618187 6.415227 BFGS: 794 14:43:46 -366.757798 6.246055 BFGS: 795 14:43:46 -366.893507 6.066127 BFGS: 796 14:43:46 -367.024909 5.875713 BFGS: 797 14:43:46 -367.151726 5.675113 BFGS: 798 14:43:46 -367.273689 5.464634 BFGS: 799 14:43:46 -367.390593 5.244850 BFGS: 800 14:43:46 -367.502264 5.015991 BFGS: 801 14:43:46 -367.608599 4.778434 BFGS: 802 14:43:46 -367.709493 4.532973 BFGS: 803 14:43:47 -367.805004 4.279708 BFGS: 804 14:43:47 -367.895088 4.019456 BFGS: 805 14:43:47 -367.979900 3.753676 BFGS: 806 14:43:47 -368.059534 3.479811 BFGS: 807 14:43:47 -368.133936 3.200299 BFGS: 808 14:43:47 -368.203205 2.915000 BFGS: 809 14:43:47 -368.267431 2.624483 BFGS: 810 14:43:47 -368.326590 2.328511 BFGS: 811 14:43:47 -368.380735 2.027273 BFGS: 812 14:43:47 -368.429639 1.720308 BFGS: 813 14:43:47 -368.473253 1.407830 BFGS: 814 14:43:47 -368.511078 1.088187 BFGS: 815 14:43:47 -368.542734 0.760431 BFGS: 816 14:43:47 -368.567030 0.529057 BFGS: 817 14:43:48 -368.580911 0.569773 BFGS: 818 14:43:48 -368.588287 0.288799 BFGS: 819 14:43:48 -368.597026 0.325383 BFGS: 820 14:43:48 -368.599993 0.518522 BFGS: 821 14:43:48 -368.600345 0.536678 BFGS: 822 14:43:48 -368.601638 0.558856 BFGS: 823 14:43:48 -368.602986 0.535567 BFGS: 824 14:43:48 -368.604613 0.462265 BFGS: 825 14:43:48 -368.605731 0.392336 BFGS: 826 14:43:48 -368.606497 0.356530 BFGS: 827 14:43:48 -368.606990 0.362089 BFGS: 828 14:43:48 -368.607278 0.390528 BFGS: 829 14:43:48 -368.607417 0.413908 BFGS: 830 14:43:49 -368.607508 0.426750 BFGS: 831 14:43:49 -368.607608 0.432380 BFGS: 832 14:43:49 -368.607764 0.430705 BFGS: 833 14:43:49 -368.608027 0.419156 BFGS: 834 14:43:49 -368.608388 0.422076 BFGS: 835 14:43:49 -368.608739 0.426923 BFGS: 836 14:43:49 -368.608955 0.424241 BFGS: 837 14:43:49 -368.609050 0.420348 BFGS: 838 14:43:49 -368.609093 0.419454 BFGS: 839 14:43:49 -368.609120 0.422351 BFGS: 840 14:43:49 -368.609137 0.427377 BFGS: 841 14:43:49 -368.609149 0.433210 BFGS: 842 14:43:49 -368.609158 0.438381 BFGS: 843 14:43:49 -368.609165 0.442327 BFGS: 844 14:43:49 -368.609169 0.444598 BFGS: 845 14:43:50 -368.609172 0.445811 BFGS: 846 14:43:50 -368.609173 0.446489 BFGS: 847 14:43:50 -368.609174 0.446964 BFGS: 848 14:43:50 -368.609174 0.447290 BFGS: 849 14:43:50 -368.609174 0.447509 BFGS: 850 14:43:50 -368.609174 0.447616 BFGS: 851 14:43:50 -368.609175 0.447659 BFGS: 852 14:43:50 -368.609175 0.447651 BFGS: 853 14:43:50 -368.609175 0.447622 BFGS: 854 14:43:50 -368.609175 0.447602 BFGS: 855 14:43:50 -368.609175 0.447511 BFGS: 856 14:43:51 -368.609175 0.447444 BFGS: 857 14:43:51 -368.609175 0.447262 BFGS: 858 14:43:51 -368.609175 0.447001 BFGS: 859 14:43:51 -368.609175 0.446542 BFGS: 860 14:43:51 -368.609175 0.445809 BFGS: 861 14:43:51 -368.609176 0.444604 BFGS: 862 14:43:51 -368.609179 0.442657 BFGS: 863 14:43:51 -368.609186 0.439504 BFGS: 864 14:43:51 -368.609206 0.434422 BFGS: 865 14:43:51 -368.609256 0.426257 BFGS: 866 14:43:51 -368.609387 0.413226 BFGS: 867 14:43:51 -368.609731 0.392660 BFGS: 868 14:43:52 -368.610634 0.360972 BFGS: 869 14:43:52 -368.613006 0.412146 BFGS: 870 14:43:52 -368.619272 0.639730 BFGS: 871 14:43:52 -368.626956 0.796360 BFGS: 872 14:43:52 -368.634979 0.898158 BFGS: 873 14:43:52 -368.643362 0.973837 BFGS: 874 14:43:52 -368.652017 1.035117 BFGS: 875 14:43:52 -368.660888 1.087367 BFGS: 876 14:43:52 -368.669913 1.133847 BFGS: 877 14:43:52 -368.679059 1.176629 BFGS: 878 14:43:52 -368.688281 1.217135 BFGS: 879 14:43:52 -368.697562 1.256006 BFGS: 880 14:43:52 -368.706871 1.293989 BFGS: 881 14:43:52 -368.716164 1.331621 BFGS: 882 14:43:53 -368.725448 1.369338 BFGS: 883 14:43:53 -368.734685 1.408078 BFGS: 884 14:43:53 -368.743863 1.448025 BFGS: 885 14:43:53 -368.752954 1.489423 BFGS: 886 14:43:53 -368.761923 1.532244 BFGS: 887 14:43:53 -368.770728 1.576741 BFGS: 888 14:43:53 -368.779279 1.622985 BFGS: 889 14:43:53 -368.787582 1.667390 BFGS: 890 14:43:53 -368.795603 1.707497 BFGS: 891 14:43:53 -368.803387 1.739280 BFGS: 892 14:43:53 -368.811023 1.761889 BFGS: 893 14:43:53 -368.818441 1.787117 BFGS: 894 14:43:53 -368.825865 1.799279 BFGS: 895 14:43:54 -368.833227 1.814619 BFGS: 896 14:43:54 -368.840547 1.831232 BFGS: 897 14:43:54 -368.847358 1.879930 BFGS: 898 14:43:54 -368.854719 1.860959 BFGS: 899 14:43:54 -368.862015 1.869646 BFGS: 900 14:43:54 -368.869211 1.885954 BFGS: 901 14:43:54 -368.876316 1.902532 BFGS: 902 14:43:54 -368.883345 1.918780 BFGS: 903 14:43:54 -368.890308 1.934862 BFGS: 904 14:43:54 -368.897209 1.951060 BFGS: 905 14:43:54 -368.904051 1.967556 BFGS: 906 14:43:54 -368.910862 1.984419 BFGS: 907 14:43:54 -368.917345 2.015749 BFGS: 908 14:43:54 -368.923514 2.049544 BFGS: 909 14:43:55 -368.930533 2.022940 BFGS: 910 14:43:55 -368.937437 2.029585 BFGS: 911 14:43:55 -368.944267 2.042428 BFGS: 912 14:43:55 -368.951015 2.056858 BFGS: 913 14:43:55 -368.957690 2.071289 BFGS: 914 14:43:55 -368.964304 2.085454 BFGS: 915 14:43:55 -368.970863 2.099443 BFGS: 916 14:43:55 -368.977414 2.113451 BFGS: 917 14:43:55 -368.983388 2.148996 BFGS: 918 14:43:55 -368.989622 2.156251 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5.085669 BFGS: 1043 14:44:09 -370.420111 5.078300 BFGS: 1044 14:44:09 -370.454400 5.071863 BFGS: 1045 14:44:10 -370.488839 5.064464 BFGS: 1046 14:44:10 -370.523493 5.057012 BFGS: 1047 14:44:10 -370.558247 5.049041 BFGS: 1048 14:44:10 -370.593106 5.040900 BFGS: 1049 14:44:10 -370.628052 5.032603 BFGS: 1050 14:44:10 -370.663094 5.024004 BFGS: 1051 14:44:10 -370.698374 5.015575 BFGS: 1052 14:44:10 -370.733684 5.007037 BFGS: 1053 14:44:10 -370.769118 4.998829 BFGS: 1054 14:44:10 -370.804146 4.988927 BFGS: 1055 14:44:10 -370.839221 4.979197 BFGS: 1056 14:44:10 -370.874352 4.969723 BFGS: 1057 14:44:10 -370.909493 4.960292 BFGS: 1058 14:44:10 -370.944635 4.950896 BFGS: 1059 14:44:10 -370.979773 4.941525 BFGS: 1060 14:44:10 -371.014907 4.932167 BFGS: 1061 14:44:10 -371.050037 4.922811 BFGS: 1062 14:44:11 -371.085162 4.913448 BFGS: 1063 14:44:11 -371.120277 4.904050 BFGS: 1064 14:44:11 -371.155372 4.894711 BFGS: 1065 14:44:11 -371.190472 4.885333 BFGS: 1066 14:44:11 -371.225574 4.875909 BFGS: 1067 14:44:11 -371.260681 4.866432 BFGS: 1068 14:44:11 -371.295780 4.856929 BFGS: 1069 14:44:11 -371.330884 4.847345 BFGS: 1070 14:44:11 -371.365995 4.837679 BFGS: 1071 14:44:11 -371.401111 4.827924 BFGS: 1072 14:44:11 -371.436234 4.818073 BFGS: 1073 14:44:11 -371.471407 4.808066 BFGS: 1074 14:44:12 -371.506452 4.798059 BFGS: 1075 14:44:12 -371.541560 4.787525 BFGS: 1076 14:44:12 -371.576580 4.777679 BFGS: 1077 14:44:12 -371.611629 4.767768 BFGS: 1078 14:44:12 -371.646722 4.757538 BFGS: 1079 14:44:12 -371.681827 4.747566 BFGS: 1080 14:44:12 -371.716878 4.738030 BFGS: 1081 14:44:12 -371.751978 4.727676 BFGS: 1082 14:44:12 -371.787114 4.716906 BFGS: 1083 14:44:12 -371.822290 4.705829 BFGS: 1084 14:44:12 -371.857425 4.694527 BFGS: 1085 14:44:13 -371.892599 4.682954 BFGS: 1086 14:44:13 -371.927797 4.670865 BFGS: 1087 14:44:13 -371.962918 4.659281 BFGS: 1088 14:44:13 -371.998114 4.647161 BFGS: 1089 14:44:13 -372.033339 4.634784 BFGS: 1090 14:44:13 -372.068606 4.622075 BFGS: 1091 14:44:13 -372.103911 4.609049 BFGS: 1092 14:44:13 -372.139251 4.595694 BFGS: 1093 14:44:13 -372.174627 4.581999 BFGS: 1094 14:44:13 -372.210037 4.567950 BFGS: 1095 14:44:13 -372.245481 4.553536 BFGS: 1096 14:44:13 -372.280957 4.538764 BFGS: 1097 14:44:13 -372.316458 4.523582 BFGS: 1098 14:44:13 -372.352003 4.507885 BFGS: 1099 14:44:13 -372.387436 4.492039 BFGS: 1100 14:44:13 -372.422953 4.474388 BFGS: 1101 14:44:13 -372.458442 4.458561 BFGS: 1102 14:44:14 -372.493974 4.441685 BFGS: 1103 14:44:14 -372.529548 4.424233 BFGS: 1104 14:44:14 -372.565082 4.406416 BFGS: 1105 14:44:14 -372.600654 4.388133 BFGS: 1106 14:44:14 -372.636257 4.369295 BFGS: 1107 14:44:14 -372.671887 4.349887 BFGS: 1108 14:44:14 -372.707540 4.329904 BFGS: 1109 14:44:14 -372.743214 4.309337 BFGS: 1110 14:44:14 -372.778905 4.288172 BFGS: 1111 14:44:14 -372.814611 4.266396 BFGS: 1112 14:44:14 -372.850329 4.243994 BFGS: 1113 14:44:14 -372.886055 4.220947 BFGS: 1114 14:44:14 -372.921947 4.197240 BFGS: 1115 14:44:15 -372.957206 4.174427 BFGS: 1116 14:44:15 -372.992473 4.150949 BFGS: 1117 14:44:15 -373.027732 4.126925 BFGS: 1118 14:44:15 -373.062974 4.102121 BFGS: 1119 14:44:15 -373.098186 4.076699 BFGS: 1120 14:44:15 -373.133516 4.049278 BFGS: 1121 14:44:15 -373.169351 4.025543 BFGS: 1122 14:44:15 -373.204953 3.999121 BFGS: 1123 14:44:15 -373.240443 3.971737 BFGS: 1124 14:44:15 -373.275860 3.943271 BFGS: 1125 14:44:16 -373.311178 3.914991 BFGS: 1126 14:44:16 -373.346413 3.884832 BFGS: 1127 14:44:16 -373.381563 3.853688 BFGS: 1128 14:44:16 -373.416622 3.821496 BFGS: 1129 14:44:16 -373.451576 3.788429 BFGS: 1130 14:44:16 -373.486428 3.754394 BFGS: 1131 14:44:16 -373.521171 3.719369 BFGS: 1132 14:44:16 -373.555796 3.683341 BFGS: 1133 14:44:16 -373.590295 3.646287 BFGS: 1134 14:44:16 -373.624658 3.608181 BFGS: 1135 14:44:16 -373.658880 3.568964 BFGS: 1136 14:44:16 -373.692936 3.528763 BFGS: 1137 14:44:16 -373.726828 3.487263 BFGS: 1138 14:44:16 -373.760530 3.444690 BFGS: 1139 14:44:17 -373.794047 3.400701 BFGS: 1140 14:44:17 -373.827244 3.355985 BFGS: 1141 14:44:17 -373.860254 3.309862 BFGS: 1142 14:44:17 -373.893044 3.262425 BFGS: 1143 14:44:17 -373.925595 3.213593 BFGS: 1144 14:44:17 -373.957887 3.163306 BFGS: 1145 14:44:17 -373.989908 3.111048 BFGS: 1146 14:44:17 -374.021510 3.058133 BFGS: 1147 14:44:17 -374.052838 3.003166 BFGS: 1148 14:44:17 -374.083839 2.946667 BFGS: 1149 14:44:17 -374.114517 2.888173 BFGS: 1150 14:44:17 -374.144737 2.828978 BFGS: 1151 14:44:17 -374.174565 2.767360 BFGS: 1152 14:44:18 -374.203960 2.703644 BFGS: 1153 14:44:18 -374.232923 2.637497 BFGS: 1154 14:44:18 -374.261288 2.569774 BFGS: 1155 14:44:18 -374.289015 2.500580 BFGS: 1156 14:44:18 -374.316193 2.428658 BFGS: 1157 14:44:18 -374.342765 2.353967 BFGS: 1158 14:44:18 -374.368706 2.276450 BFGS: 1159 14:44:18 -374.393900 2.196366 BFGS: 1160 14:44:18 -374.418351 2.112916 BFGS: 1161 14:44:18 -374.442001 2.025761 BFGS: 1162 14:44:18 -374.464781 1.934682 BFGS: 1163 14:44:18 -374.486655 1.839162 BFGS: 1164 14:44:18 -374.507532 1.739488 BFGS: 1165 14:44:18 -374.527314 1.632847 BFGS: 1166 14:44:18 -374.545831 1.520462 BFGS: 1167 14:44:19 -374.562973 1.399710 BFGS: 1168 14:44:19 -374.578553 1.269682 BFGS: 1169 14:44:19 -374.592361 1.252754 BFGS: 1170 14:44:19 -374.604085 1.262651 BFGS: 1171 14:44:19 -374.613253 1.270560 BFGS: 1172 14:44:19 -374.618255 1.269602 BFGS: 1173 14:44:19 -374.620510 1.258175 BFGS: 1174 14:44:19 -374.625928 1.221624 BFGS: 1175 14:44:19 -374.629921 1.190445 BFGS: 1176 14:44:19 -374.633342 1.160308 BFGS: 1177 14:44:19 -374.636376 1.129963 BFGS: 1178 14:44:19 -374.639126 1.097159 BFGS: 1179 14:44:19 -374.641690 1.060793 BFGS: 1180 14:44:19 -374.644211 1.018663 BFGS: 1181 14:44:20 -374.646895 0.968198 BFGS: 1182 14:44:20 -374.650045 0.905066 BFGS: 1183 14:44:20 -374.654112 0.824700 BFGS: 1184 14:44:20 -374.659865 0.738532 BFGS: 1185 14:44:20 -374.669147 0.576414 BFGS: 1186 14:44:20 -374.682322 0.274128 BFGS: 1187 14:44:20 -374.689403 0.145727 BFGS: 1188 14:44:20 -374.693604 0.126620 BFGS: 1189 14:44:20 -374.696838 0.115319 BFGS: 1190 14:44:20 -374.699343 0.095419 BFGS: 1191 14:44:20 -374.701167 0.070695 BFGS: 1192 14:44:20 -374.702323 0.043476 BFGS: 1193 14:44:20 -374.702810 0.028599 BFGS: 1194 14:44:21 -374.702846 0.027272 BFGS: 1195 14:44:21 -374.702894 0.025690 BFGS: 1196 14:44:21 -374.703025 0.021892 BFGS: 1197 14:44:21 -374.703210 0.025302 BFGS: 1198 14:44:21 -374.703387 0.024380 BFGS: 1199 14:44:21 -374.703468 0.015759 BFGS: 1200 14:44:21 -374.703486 0.008998 BFGS: 1201 14:44:21 -374.703490 0.005009 BFGS: 1202 14:44:21 -374.703492 0.000909 BFGS: 1203 14:44:21 -374.703492 0.000345 BFGS: 1204 14:44:21 -374.703492 0.000082 BFGS: 1205 14:44:21 -374.703492 0.000026 BFGS: 1206 14:44:21 -374.703492 0.000014 BFGS: 1207 14:44:21 -374.703492 0.000003 BFGS: 1208 14:44:22 -374.703492 0.000001 BFGS: 1209 14:44:22 -374.703492 0.000000 BFGS: 1210 14:44:22 -374.703492 0.000000 BFGS: 1211 14:44:22 -374.703492 0.000000 BFGS: 1212 14:44:22 -374.703492 0.000000 Minimization converged after 1212 steps. Maximum force component: 5.663457406540775e-09 eV/Angstrom Maximum stress component: 2.591007056129629e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.55284551e-01 7.03157088e-01 4.11826799e-33] [4.47154486e-02 2.96842912e-01 7.43763700e-33] [5.44715449e-01 2.03157088e-01 0.00000000e+00] [4.55284551e-01 7.96842912e-01 9.00167866e-35] [4.55284551e-01 2.03157088e-01 5.00000000e-01] [5.44715449e-01 7.96842912e-01 5.00000000e-01] [4.47154486e-02 7.03157088e-01 5.00000000e-01] [9.55284551e-01 2.96842912e-01 5.00000000e-01] [7.09203911e-01 8.37948755e-01 7.87646883e-34] [2.90796089e-01 1.62051245e-01 0.00000000e+00] [7.90796089e-01 3.37948755e-01 0.00000000e+00] [2.09203911e-01 6.62051245e-01 1.12520983e-34] [2.09203911e-01 3.37948755e-01 5.00000000e-01] [7.90796089e-01 6.62051245e-01 5.00000000e-01] [2.90796089e-01 8.37948755e-01 5.00000000e-01] [7.09203911e-01 1.62051245e-01 5.00000000e-01] [3.72621899e-01 3.41581489e-01 1.46277278e-34] [6.27378101e-01 6.58418511e-01 5.40100720e-34] [1.27378101e-01 8.41581489e-01 0.00000000e+00] [8.72621899e-01 1.58418511e-01 6.75125900e-35] [8.72621899e-01 8.41581489e-01 5.00000000e-01] [1.27378101e-01 1.58418511e-01 5.00000000e-01] [6.27378101e-01 3.41581489e-01 5.00000000e-01] [3.72621899e-01 6.58418511e-01 5.00000000e-01] [8.07435619e-01 9.32681164e-01 3.15058753e-34] [1.92564381e-01 6.73188356e-02 5.34474671e-35] [6.92564381e-01 4.32681164e-01 1.91285672e-34] [3.07435619e-01 5.67318836e-01 9.45176260e-34] [3.07435619e-01 4.32681164e-01 5.00000000e-01] [6.92564381e-01 5.67318836e-01 5.00000000e-01] [1.92564381e-01 9.32681164e-01 5.00000000e-01] [8.07435619e-01 6.73188356e-02 5.00000000e-01] [5.18299729e-01 5.64836989e-01 8.10151080e-34] [4.81700271e-01 4.35163011e-01 0.00000000e+00] [9.81700271e-01 6.48369894e-02 1.35025180e-34] [1.82997290e-02 9.35163011e-01 2.09570331e-34] [1.82997290e-02 6.48369894e-02 5.00000000e-01] [9.81700271e-01 9.35163011e-01 5.00000000e-01] [4.81700271e-01 5.64836989e-01 5.00000000e-01] [5.18299729e-01 4.35163011e-01 5.00000000e-01] [2.71147951e-01 4.36895785e-01 3.60067147e-34] [7.28852049e-01 5.63104215e-01 0.00000000e+00] [2.28852049e-01 9.36895785e-01 6.30117506e-34] [7.71147951e-01 6.31042147e-02 8.86102743e-35] [7.71147951e-01 9.36895785e-01 5.00000000e-01] [2.28852049e-01 6.31042147e-02 5.00000000e-01] [7.28852049e-01 4.36895785e-01 5.00000000e-01] [2.71147951e-01 5.63104215e-01 5.00000000e-01]] cellpar = Cell([[24.751249767919763, 2.6845532895656385e-35, -5.538295522097964e-47], [-6.357637894602382e-36, 6.811945171643428, 4.0435799754546544e-19], [1.1672514431404327e-46, 5.391168263004139e-19, 2.1395231006741544]]) forces = [[ 1.56198433e-09 2.04916054e-09 1.21638450e-28] [-1.56198433e-09 -2.04916054e-09 -1.21638450e-28] [-1.56198433e-09 2.04916054e-09 1.21638450e-28] [ 1.56198433e-09 -2.04916054e-09 -1.21638450e-28] [ 1.56198433e-09 2.04916054e-09 1.21638450e-28] [-1.56198433e-09 -2.04916054e-09 -1.21638450e-28] [-1.56198433e-09 2.04916054e-09 1.21638450e-28] [ 1.56198433e-09 -2.04916054e-09 -1.21638450e-28] [-4.23231180e-09 -4.43600458e-10 -2.63321839e-29] [ 4.23231180e-09 4.43600458e-10 2.63321839e-29] [ 4.23231180e-09 -4.43600458e-10 -2.63321839e-29] [-4.23231180e-09 4.43600458e-10 2.63321839e-29] [-4.23231180e-09 -4.43600458e-10 -2.63321839e-29] [ 4.23231180e-09 4.43600458e-10 2.63321839e-29] [ 4.23231180e-09 -4.43600458e-10 -2.63321839e-29] [-4.23231180e-09 4.43600458e-10 2.63321839e-29] [ 1.51547863e-09 -1.36702153e-10 -8.06191520e-30] [-1.51547863e-09 1.36702153e-10 8.11465852e-30] [-1.51547863e-09 -1.36702153e-10 -8.11465852e-30] [ 1.51547863e-09 1.36702153e-10 8.11465852e-30] [ 1.51547863e-09 -1.36702153e-10 -8.11465852e-30] [-1.51547863e-09 1.36702153e-10 8.11465852e-30] [-1.51547863e-09 -1.36702153e-10 -8.11465852e-30] [ 1.51547863e-09 1.36702153e-10 8.11465852e-30] [ 5.07808841e-09 -5.66345741e-09 -3.36183607e-28] [-5.07808841e-09 5.66345741e-09 3.36183607e-28] [-5.07808841e-09 -5.66345741e-09 -3.36183607e-28] [ 5.07808841e-09 5.66345741e-09 3.36183607e-28] [ 5.07808841e-09 -5.66345741e-09 -3.36183607e-28] [-5.07808841e-09 5.66345741e-09 3.36183607e-28] [-5.07808841e-09 -5.66345741e-09 -3.36183607e-28] [ 5.07808841e-09 5.66345741e-09 3.36183607e-28] [-2.23403261e-09 -2.19568422e-09 -1.30336116e-28] [ 2.23403261e-09 2.19568422e-09 1.30336116e-28] [ 2.23403261e-09 -2.19568422e-09 -1.30336116e-28] [-2.23403261e-09 2.19568422e-09 1.30336116e-28] [-2.23403261e-09 -2.19568422e-09 -1.30336116e-28] [ 2.23403261e-09 2.19568422e-09 1.30336116e-28] [ 2.23403261e-09 -2.19568422e-09 -1.30336116e-28] [-2.23403261e-09 2.19568422e-09 1.30336116e-28] [-4.37199466e-09 -2.96342380e-09 -1.75909242e-28] [ 4.37199466e-09 2.96342380e-09 1.75909242e-28] [ 4.37199466e-09 -2.96342380e-09 -1.75909242e-28] [-4.37199466e-09 2.96342380e-09 1.75909242e-28] [-4.37199466e-09 -2.96342380e-09 -1.75909242e-28] [ 4.37199466e-09 2.96342380e-09 1.75909242e-28] [ 4.37199466e-09 -2.96342380e-09 -1.75909242e-28] [-4.37199466e-09 2.96342380e-09 1.75909242e-28]] stress = [-2.59100706e-10 -5.21190819e-11 -8.06227638e-11 1.79187396e-29 1.41027924e-56 -2.38136148e-46] energy per atom = -7.806322751571748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0