element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 10:40:43 -279.933386 36.963433 BFGS: 1 10:40:43 -208.928503 68.186002 BFGS: 2 10:40:44 -283.891580 24.592274 BFGS: 3 10:40:44 -239.265766 67.543781 BFGS: 4 10:40:44 -287.875973 9.896976 BFGS: 5 10:40:44 -288.241730 4.875475 BFGS: 6 10:40:44 -288.406606 2.255469 BFGS: 7 10:40:44 -288.399652 2.377241 BFGS: 8 10:40:44 -288.420383 0.059253 BFGS: 9 10:40:44 -288.420708 0.062297 BFGS: 10 10:40:44 -288.436402 0.440119 BFGS: 11 10:40:44 -288.445519 1.156800 BFGS: 12 10:40:44 -288.456280 1.138809 BFGS: 13 10:40:44 -288.476591 0.910727 BFGS: 14 10:40:44 -288.487972 0.935475 BFGS: 15 10:40:44 -288.501781 0.945519 BFGS: 16 10:40:44 -288.517053 0.676308 BFGS: 17 10:40:44 -288.528050 0.791955 BFGS: 18 10:40:44 -288.541259 0.521643 BFGS: 19 10:40:44 -288.550473 0.752967 BFGS: 20 10:40:45 -288.561341 0.690845 BFGS: 21 10:40:45 -288.571766 0.631610 BFGS: 22 10:40:45 -288.581842 0.558636 BFGS: 23 10:40:45 -288.591246 0.521837 BFGS: 24 10:40:45 -288.600568 0.419237 BFGS: 25 10:40:45 -288.608165 0.555307 BFGS: 26 10:40:45 -288.617113 0.377723 BFGS: 27 10:40:45 -288.624041 0.508240 BFGS: 28 10:40:45 -288.631409 0.487657 BFGS: 29 10:40:45 -288.638363 0.477843 BFGS: 30 10:40:45 -288.645097 0.446090 BFGS: 31 10:40:45 -288.651455 0.421544 BFGS: 32 10:40:45 -288.657553 0.382565 BFGS: 33 10:40:45 -288.663227 0.365131 BFGS: 34 10:40:45 -288.668764 0.305314 BFGS: 35 10:40:45 -288.673552 0.352997 BFGS: 36 10:40:45 -288.678762 0.207757 BFGS: 37 10:40:45 -288.682771 0.319233 BFGS: 38 10:40:45 -288.686940 0.302799 BFGS: 39 10:40:45 -288.690791 0.296596 BFGS: 40 10:40:45 -288.694427 0.276495 BFGS: 41 10:40:45 -288.697800 0.255718 BFGS: 42 10:40:45 -288.700938 0.229291 BFGS: 43 10:40:45 -288.703822 0.204650 BFGS: 44 10:40:45 -288.706485 0.175024 BFGS: 45 10:40:45 -288.708903 0.153044 BFGS: 46 10:40:46 -288.711151 0.115384 BFGS: 47 10:40:46 -288.713112 0.118503 BFGS: 48 10:40:46 -288.715091 0.045273 BFGS: 49 10:40:46 -288.716515 0.116559 BFGS: 50 10:40:46 -288.718084 0.075947 BFGS: 51 10:40:46 -288.719502 0.063036 BFGS: 52 10:40:46 -288.720916 0.042881 BFGS: 53 10:40:46 -288.722307 0.040845 BFGS: 54 10:40:46 -288.723762 0.049477 BFGS: 55 10:40:46 -288.725273 0.065732 BFGS: 56 10:40:46 -288.726940 0.094269 BFGS: 57 10:40:46 -288.728686 0.096922 BFGS: 58 10:40:46 -288.730723 0.138534 BFGS: 59 10:40:47 -288.732687 0.102089 BFGS: 60 10:40:47 -288.735082 0.137492 BFGS: 61 10:40:47 -288.737475 0.112067 BFGS: 62 10:40:47 -288.740225 0.116810 BFGS: 63 10:40:48 -288.743170 0.104693 BFGS: 64 10:40:48 -288.746412 0.096813 BFGS: 65 10:40:48 -288.749922 0.087726 BFGS: 66 10:40:48 -288.753731 0.091468 BFGS: 67 10:40:48 -288.757847 0.095279 BFGS: 68 10:40:48 -288.762287 0.099293 BFGS: 69 10:40:48 -288.767068 0.103600 BFGS: 70 10:40:49 -288.772215 0.108329 BFGS: 71 10:40:49 -288.777752 0.113633 BFGS: 72 10:40:49 -288.783716 0.141208 BFGS: 73 10:40:49 -288.790148 0.182937 BFGS: 74 10:40:49 -288.797105 0.227878 BFGS: 75 10:40:49 -288.804654 0.275483 BFGS: 76 10:40:49 -288.812883 0.324994 BFGS: 77 10:40:49 -288.821906 0.375389 BFGS: 78 10:40:49 -288.831867 0.425323 BFGS: 79 10:40:49 -288.842956 0.473036 BFGS: 80 10:40:49 -288.855425 0.516220 BFGS: 81 10:40:49 -288.869420 0.549859 BFGS: 82 10:40:49 -288.885275 0.567877 BFGS: 83 10:40:49 -288.903370 0.563729 BFGS: 84 10:40:49 -288.924142 0.526860 BFGS: 85 10:40:49 -288.945785 0.385453 BFGS: 86 10:40:49 -288.958239 0.169629 BFGS: 87 10:40:49 -288.956595 0.907246 BFGS: 88 10:40:49 -288.961563 0.306607 BFGS: 89 10:40:49 -288.962514 0.083016 BFGS: 90 10:40:49 -288.962871 0.066249 BFGS: 91 10:40:49 -288.963818 0.165001 BFGS: 92 10:40:50 -288.964669 0.206501 BFGS: 93 10:40:50 -288.965488 0.202367 BFGS: 94 10:40:50 -288.966241 0.161103 BFGS: 95 10:40:50 -288.966848 0.090662 BFGS: 96 10:40:50 -288.967220 0.020055 BFGS: 97 10:40:50 -288.967305 0.055921 BFGS: 98 10:40:50 -288.967355 0.076749 BFGS: 99 10:40:50 -288.967544 0.131098 BFGS: 100 10:40:50 -288.967932 0.200545 BFGS: 101 10:40:50 -288.968799 0.289394 BFGS: 102 10:40:50 -288.970157 0.357398 BFGS: 103 10:40:50 -288.972299 0.390417 BFGS: 104 10:40:50 -288.975622 0.358465 BFGS: 105 10:40:50 -288.980089 0.472721 BFGS: 106 10:40:50 -288.983894 0.576708 BFGS: 107 10:40:50 -288.987033 0.546190 BFGS: 108 10:40:50 -288.988004 0.310465 BFGS: 109 10:40:50 -288.988450 0.014738 BFGS: 110 10:40:50 -288.988494 0.100418 BFGS: 111 10:40:50 -288.988585 0.076431 BFGS: 112 10:40:50 -288.988737 0.060804 BFGS: 113 10:40:50 -288.988903 0.047512 BFGS: 114 10:40:50 -288.989084 0.055044 BFGS: 115 10:40:50 -288.989171 0.055792 BFGS: 116 10:40:50 -288.989215 0.075949 BFGS: 117 10:40:50 -288.989274 0.082851 BFGS: 118 10:40:50 -288.989451 0.103151 BFGS: 119 10:40:50 -288.989885 0.055225 BFGS: 120 10:40:50 -288.990759 0.188191 BFGS: 121 10:40:50 -288.992857 0.146657 BFGS: 122 10:40:50 -288.995732 0.199925 BFGS: 123 10:40:51 -288.999118 0.669802 BFGS: 124 10:40:51 -289.010856 0.350863 BFGS: 125 10:40:51 -289.013850 0.218235 BFGS: 126 10:40:51 -289.015273 0.238086 BFGS: 127 10:40:51 -289.016459 0.090764 BFGS: 128 10:40:51 -289.017179 0.141504 BFGS: 129 10:40:51 -289.017606 0.102769 BFGS: 130 10:40:51 -289.017735 0.092832 BFGS: 131 10:40:51 -289.017771 0.076139 BFGS: 132 10:40:51 -289.017956 0.046394 BFGS: 133 10:40:51 -289.018338 0.066776 BFGS: 134 10:40:51 -289.019246 0.154838 BFGS: 135 10:40:51 -289.020526 0.275950 BFGS: 136 10:40:51 -289.021557 0.179781 BFGS: 137 10:40:51 -289.022151 0.214641 BFGS: 138 10:40:51 -289.022492 0.071148 BFGS: 139 10:40:51 -289.022681 0.083106 BFGS: 140 10:40:51 -289.023096 0.127830 BFGS: 141 10:40:51 -289.023662 0.115890 BFGS: 142 10:40:51 -289.024157 0.007002 BFGS: 143 10:40:51 -289.017690 1.011055 BFGS: 144 10:40:52 -289.024271 0.025852 BFGS: 145 10:40:52 -289.024345 0.022543 BFGS: 146 10:40:52 -289.019668 0.887191 BFGS: 147 10:40:52 -289.024424 0.037494 BFGS: 148 10:40:52 -289.024495 0.034458 BFGS: 149 10:40:52 -289.015451 1.195965 BFGS: 150 10:40:52 -289.024544 0.034565 BFGS: 151 10:40:52 -289.024592 0.031666 BFGS: 152 10:40:52 -289.005435 1.711356 BFGS: 153 10:40:52 -289.024626 0.029967 BFGS: 154 10:40:53 -289.024659 0.027647 BFGS: 155 10:40:53 -288.990775 2.265167 BFGS: 156 10:40:53 -289.024686 0.026098 BFGS: 157 10:40:53 -289.024713 0.024315 BFGS: 158 10:40:53 -289.009613 1.529277 BFGS: 159 10:40:53 -289.024754 0.023996 BFGS: 160 10:40:53 -289.024793 0.021871 BFGS: 161 10:40:54 -289.002772 1.835109 BFGS: 162 10:40:54 -289.024828 0.021407 BFGS: 163 10:40:54 -289.024861 0.019747 BFGS: 164 10:40:54 -289.004772 1.755813 BFGS: 165 10:40:54 -289.024897 0.019504 BFGS: 166 10:40:54 -289.024933 0.017850 BFGS: 167 10:40:54 -289.005929 1.709572 BFGS: 168 10:40:55 -289.024970 0.017582 BFGS: 169 10:40:55 -289.025007 0.015822 BFGS: 170 10:40:55 -289.006740 1.677282 BFGS: 171 10:40:55 -289.025045 0.015443 BFGS: 172 10:40:55 -289.025082 0.013546 BFGS: 173 10:40:55 -289.007253 1.657511 BFGS: 174 10:40:55 -289.025121 0.013060 BFGS: 175 10:40:55 -289.025158 0.011069 BFGS: 176 10:40:55 -289.007693 1.640656 BFGS: 177 10:40:55 -289.025196 0.010530 BFGS: 178 10:40:55 -289.025233 0.008514 BFGS: 179 10:40:55 -289.008175 1.621549 BFGS: 180 10:40:55 -289.025272 0.007980 BFGS: 181 10:40:55 -289.025309 0.006034 BFGS: 182 10:40:55 -289.008711 1.599494 BFGS: 183 10:40:55 -289.025347 0.005556 BFGS: 184 10:40:56 -289.025384 0.003877 BFGS: 185 10:40:56 -289.009271 1.575858 BFGS: 186 10:40:56 -289.025422 0.003540 BFGS: 187 10:40:56 -289.025458 0.002778 BFGS: 188 10:40:56 -289.009823 1.552022 BFGS: 189 10:40:56 -289.025497 0.002759 BFGS: 190 10:40:56 -289.025532 0.003593 BFGS: 191 10:40:56 -289.011691 1.462428 BFGS: 192 10:40:56 -289.025571 0.003928 BFGS: 193 10:40:56 -289.025608 0.005935 BFGS: 194 10:40:56 -289.016147 1.218985 BFGS: 195 10:40:56 -289.025652 0.006905 BFGS: 196 10:40:56 -289.025692 0.010071 BFGS: 197 10:40:56 -289.020560 0.916114 BFGS: 198 10:40:56 -289.025745 0.013105 BFGS: 199 10:40:56 -289.025789 0.019054 BFGS: 200 10:40:56 -289.024221 0.547058 BFGS: 201 10:40:56 -289.025856 0.028787 BFGS: 202 10:40:56 -289.025903 0.041728 BFGS: 203 10:40:56 -289.025807 0.232352 BFGS: 204 10:40:57 -289.025975 0.070648 BFGS: 205 10:40:57 -289.025997 0.085828 BFGS: 206 10:40:57 -289.026024 0.126050 BFGS: 207 10:40:57 -289.026051 0.115198 BFGS: 208 10:40:57 -289.026283 0.044765 BFGS: 209 10:40:57 -289.026364 0.063451 BFGS: 210 10:40:57 -289.026480 0.007924 BFGS: 211 10:40:57 -289.026178 0.223566 BFGS: 212 10:40:57 -289.026501 0.012153 BFGS: 213 10:40:57 -289.026514 0.007697 BFGS: 214 10:40:57 -289.026287 0.186769 BFGS: 215 10:40:57 -289.026527 0.012638 BFGS: 216 10:40:57 -289.026535 0.009647 BFGS: 217 10:40:57 -289.026430 0.124249 BFGS: 218 10:40:57 -289.026545 0.009057 BFGS: 219 10:40:57 -289.026550 0.004941 BFGS: 220 10:40:57 -289.026537 0.047920 BFGS: 221 10:40:57 -289.026556 0.001851 BFGS: 222 10:40:57 -289.026558 0.004299 BFGS: 223 10:40:57 -289.026559 0.014575 BFGS: 224 10:40:58 -289.026562 0.006940 BFGS: 225 10:40:58 -289.026570 0.012539 BFGS: 226 10:40:58 -289.026572 0.012690 BFGS: 227 10:40:58 -289.026576 0.016347 BFGS: 228 10:40:58 -289.026581 0.022609 BFGS: 229 10:40:58 -289.026582 0.004445 BFGS: 230 10:40:58 -289.026604 0.041946 BFGS: 231 10:40:58 -289.026575 0.033867 BFGS: 232 10:40:58 -289.026618 0.037854 BFGS: 233 10:40:58 -289.026630 0.041044 BFGS: 234 10:40:58 -289.026713 0.041350 BFGS: 235 10:40:58 -289.026824 0.056571 BFGS: 236 10:40:59 -289.026929 0.051613 BFGS: 237 10:40:59 -289.021692 0.857399 BFGS: 238 10:40:59 -289.026952 0.043078 BFGS: 239 10:40:59 -289.026972 0.035309 BFGS: 240 10:40:59 -289.026220 0.348671 BFGS: 241 10:40:59 -289.027004 0.018149 BFGS: 242 10:40:59 -289.027024 0.005552 BFGS: 243 10:40:59 -289.027022 0.098598 BFGS: 244 10:40:59 -289.027056 0.016753 BFGS: 245 10:41:00 -289.027065 0.024975 BFGS: 246 10:41:00 -289.027079 0.045567 BFGS: 247 10:41:00 -289.027088 0.035177 BFGS: 248 10:41:00 -289.027114 0.008720 BFGS: 249 10:41:00 -289.027121 0.007091 BFGS: 250 10:41:00 -289.027124 0.002501 BFGS: 251 10:41:00 -289.027125 0.001982 BFGS: 252 10:41:00 -289.027126 0.001511 BFGS: 253 10:41:00 -289.027126 0.004216 BFGS: 254 10:41:00 -289.027127 0.008733 BFGS: 255 10:41:00 -289.027130 0.014172 BFGS: 256 10:41:00 -289.027137 0.018574 BFGS: 257 10:41:01 -289.027153 0.024863 BFGS: 258 10:41:01 -289.027165 0.017105 BFGS: 259 10:41:01 -289.027187 0.006452 BFGS: 260 10:41:01 -289.027196 0.011280 BFGS: 261 10:41:01 -289.027196 0.008862 BFGS: 262 10:41:01 -289.027195 0.002202 BFGS: 263 10:41:01 -289.027195 0.001510 BFGS: 264 10:41:01 -289.027195 0.002150 BFGS: 265 10:41:01 -289.027195 0.002456 BFGS: 266 10:41:01 -289.027195 0.004703 BFGS: 267 10:41:01 -289.027196 0.006696 BFGS: 268 10:41:01 -289.027198 0.008276 BFGS: 269 10:41:01 -289.027203 0.008030 BFGS: 270 10:41:01 -289.027210 0.006465 BFGS: 271 10:41:01 -289.027218 0.006024 BFGS: 272 10:41:01 -289.027223 0.028220 BFGS: 273 10:41:01 -289.027226 0.015502 BFGS: 274 10:41:01 -289.027227 0.017060 BFGS: 275 10:41:01 -289.027229 0.015454 BFGS: 276 10:41:01 -289.027144 0.110889 BFGS: 277 10:41:01 -289.027235 0.014123 BFGS: 278 10:41:01 -289.027241 0.013790 BFGS: 279 10:41:01 -289.027279 0.016949 BFGS: 280 10:41:01 -289.027295 0.051007 BFGS: 281 10:41:01 -289.027365 0.029752 BFGS: 282 10:41:01 -289.027424 0.019370 BFGS: 283 10:41:01 -289.027479 0.011119 BFGS: 284 10:41:01 -289.027529 0.006232 BFGS: 285 10:41:01 -289.027576 0.004326 BFGS: 286 10:41:01 -289.027617 0.008524 BFGS: 287 10:41:01 -289.027657 0.015910 BFGS: 288 10:41:02 -289.027688 0.016265 BFGS: 289 10:41:02 -289.027718 0.018142 BFGS: 290 10:41:02 -289.027741 0.018539 BFGS: 291 10:41:02 -289.027759 0.017877 BFGS: 292 10:41:02 -289.027772 0.015588 BFGS: 293 10:41:02 -289.027779 0.025453 BFGS: 294 10:41:02 -289.027780 0.010172 BFGS: 295 10:41:02 -289.027781 0.028014 BFGS: 296 10:41:02 -289.027784 0.028993 BFGS: 297 10:41:02 -289.027809 0.055144 BFGS: 298 10:41:02 -289.027832 0.052566 BFGS: 299 10:41:02 -289.027864 0.059981 BFGS: 300 10:41:02 -289.027807 0.120448 BFGS: 301 10:41:02 -289.027885 0.036755 BFGS: 302 10:41:02 -289.027903 0.006547 BFGS: 303 10:41:02 -289.027908 0.013968 BFGS: 304 10:41:02 -289.027909 0.025628 BFGS: 305 10:41:02 -289.027912 0.023079 BFGS: 306 10:41:02 -289.027924 0.007754 BFGS: 307 10:41:02 -289.027926 0.009897 BFGS: 308 10:41:02 -289.027928 0.003841 BFGS: 309 10:41:02 -289.027927 0.002411 BFGS: 310 10:41:02 -289.027927 0.000848 BFGS: 311 10:41:02 -289.027926 0.000121 BFGS: 312 10:41:02 -289.027926 0.000015 BFGS: 313 10:41:02 -289.027926 0.000010 BFGS: 314 10:41:02 -289.027926 0.000003 BFGS: 315 10:41:02 -289.027926 0.000000 BFGS: 316 10:41:03 -289.027926 0.000000 BFGS: 317 10:41:03 -289.027926 0.000000 Minimization converged after 317 steps. Maximum force component: 5.379519273037844e-09 eV/Angstrom Maximum stress component: 4.4217057411928246e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[2.05288145e-18 4.10576290e-18 3.79156489e-02] [6.65229692e-17 1.56235878e-16 5.37915649e-01] [6.66666667e-01 3.33333333e-01 3.71248982e-01] [6.66666667e-01 3.33333333e-01 8.71248982e-01] [3.33333333e-01 6.66666667e-01 7.04582316e-01] [3.33333333e-01 6.66666667e-01 2.04582316e-01] [7.70528136e-01 2.93759775e-02 2.83535074e-01] [9.70624023e-01 7.41152159e-01 2.83535074e-01] [2.58847841e-01 2.29471864e-01 2.83535074e-01] [9.70624023e-01 2.29471864e-01 7.83535074e-01] [2.58847841e-01 2.93759775e-02 7.83535074e-01] [7.70528136e-01 7.41152159e-01 7.83535074e-01] [4.37194803e-01 3.62709311e-01 6.16868408e-01] [6.37290689e-01 7.44854923e-02 6.16868408e-01] [9.25514508e-01 5.62805197e-01 6.16868408e-01] [6.37290689e-01 5.62805197e-01 1.16868408e-01] [9.25514508e-01 3.62709311e-01 1.16868408e-01] [4.37194803e-01 7.44854923e-02 1.16868408e-01] [1.03861470e-01 6.96042644e-01 9.50201741e-01] [3.03957356e-01 4.07818826e-01 9.50201741e-01] [5.92181174e-01 8.96138530e-01 9.50201741e-01] [3.03957356e-01 8.96138530e-01 4.50201741e-01] [5.92181174e-01 6.96042644e-01 4.50201741e-01] [1.03861470e-01 4.07818826e-01 4.50201741e-01] [4.85679373e-17 9.71358746e-17 9.50801458e-01] [6.23279867e-17 1.47845913e-16 4.50801458e-01] [6.66666667e-01 3.33333333e-01 2.84134792e-01] [6.66666667e-01 3.33333333e-01 7.84134792e-01] [3.33333333e-01 6.66666667e-01 6.17468125e-01] [3.33333333e-01 6.66666667e-01 1.17468125e-01] [4.06381776e-01 3.01134718e-01 5.38159221e-01] [6.98865282e-01 1.05247058e-01 5.38159221e-01] [8.94752942e-01 5.93618224e-01 5.38159221e-01] [6.98865282e-01 5.93618224e-01 3.81592210e-02] [8.94752942e-01 3.01134718e-01 3.81592210e-02] [4.06381776e-01 1.05247058e-01 3.81592210e-02] [7.30484431e-02 6.34468052e-01 8.71492554e-01] [3.65531948e-01 4.38580391e-01 8.71492554e-01] [5.61419609e-01 9.26951557e-01 8.71492554e-01] [3.65531948e-01 9.26951557e-01 3.71492554e-01] [5.61419609e-01 6.34468052e-01 3.71492554e-01] [7.30484431e-02 4.38580391e-01 3.71492554e-01] [7.39715110e-01 9.67801385e-01 2.04825888e-01] [3.21986150e-02 7.71913725e-01 2.04825888e-01] [2.28086275e-01 2.60284890e-01 2.04825888e-01] [3.21986150e-02 2.60284890e-01 7.04825888e-01] [2.28086275e-01 9.67801385e-01 7.04825888e-01] [7.39715110e-01 7.71913725e-01 7.04825888e-01]] cellpar = Cell([[9.027831535690728, -1.523154813170246e-16, 5.0175989956423783e-17], [-4.513915767845365, 7.818331450994505, 3.6324318061122836e-17], [6.332812448283016e-17, -7.063972405600514e-16, 12.894125337062361]]) forces = [[-2.64208746e-26 2.94713848e-25 -5.37951927e-09] [-2.64209179e-26 2.94713869e-25 -5.37951927e-09] [-2.64208746e-26 2.94713848e-25 -5.37951927e-09] [-2.64209117e-26 2.94713869e-25 -5.37951927e-09] [-2.64208994e-26 2.94713827e-25 -5.37951927e-09] [-2.64209117e-26 2.94713869e-25 -5.37951927e-09] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205646e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10]] stress = [ 1.61953909e-12 1.61953909e-12 4.42170574e-11 -1.12157571e-26 -4.04938125e-27 9.10158546e-29] energy per atom = -5.913756323099984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0