element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:35:53 -93.341013 38.950738 BFGS: 1 15:35:53 -94.144342 36.607824 BFGS: 2 15:35:53 -94.535112 34.607572 BFGS: 3 15:35:53 -94.696956 32.769094 BFGS: 4 15:35:53 -94.785861 31.040656 BFGS: 5 15:35:53 -94.851426 29.405474 BFGS: 6 15:35:53 -94.915687 27.854960 BFGS: 7 15:35:53 -94.986945 26.383183 BFGS: 8 15:35:53 -95.070794 24.985248 BFGS: 9 15:35:53 -95.173270 24.760642 BFGS: 10 15:35:53 -95.300618 25.018698 BFGS: 11 15:35:53 -95.458546 25.183913 BFGS: 12 15:35:53 -95.654885 25.246516 BFGS: 13 15:35:53 -95.897547 25.195916 BFGS: 14 15:35:53 -96.191754 25.020844 BFGS: 15 15:35:53 -96.543988 24.709553 BFGS: 16 15:35:53 -96.960729 24.249904 BFGS: 17 15:35:53 -97.447527 23.629972 BFGS: 18 15:35:53 -98.003605 22.838693 BFGS: 19 15:35:53 -98.623133 21.866898 BFGS: 20 15:35:53 -99.258941 20.790147 BFGS: 21 15:35:53 -99.865282 19.688544 BFGS: 22 15:35:53 -100.432942 18.588356 BFGS: 23 15:35:53 -100.954113 17.508662 BFGS: 24 15:35:53 -101.425280 16.462776 BFGS: 25 15:35:53 -101.843089 15.458995 BFGS: 26 15:35:53 -102.256895 14.419566 BFGS: 27 15:35:53 -102.599746 13.750484 BFGS: 28 15:35:53 -102.878430 13.460303 BFGS: 29 15:35:53 -103.072287 12.614720 BFGS: 30 15:35:54 -103.248607 12.083521 BFGS: 31 15:35:54 -103.375813 11.578966 BFGS: 32 15:35:54 -103.458313 11.099611 BFGS: 33 15:35:54 -103.501345 10.643988 BFGS: 34 15:35:54 -103.508413 10.210542 BFGS: 35 15:35:54 -103.482902 9.415303 BFGS: 36 15:35:54 -103.438441 9.012576 BFGS: 37 15:35:54 -103.363432 8.629362 BFGS: 38 15:35:54 -103.261314 8.264273 BFGS: 39 15:35:54 -103.135043 7.916047 BFGS: 40 15:35:54 -102.987247 7.583521 BFGS: 41 15:35:54 -102.820148 7.265642 BFGS: 42 15:35:54 -102.635752 6.961446 BFGS: 43 15:35:54 -102.435341 7.306033 BFGS: 44 15:35:54 -102.229831 6.823488 BFGS: 45 15:35:54 -102.009107 6.762298 BFGS: 46 15:35:54 -101.780392 6.706399 BFGS: 47 15:35:54 -101.542598 6.655345 BFGS: 48 15:35:54 -101.296387 6.608760 BFGS: 49 15:35:54 -101.042414 6.566274 BFGS: 50 15:35:54 -100.781273 6.527542 BFGS: 51 15:35:54 -100.513533 6.492239 BFGS: 52 15:35:54 -100.239736 6.460047 BFGS: 53 15:35:54 -99.960367 6.430671 BFGS: 54 15:35:54 -99.675881 6.403834 BFGS: 55 15:35:55 -99.386678 6.379278 BFGS: 56 15:35:55 -99.093158 6.356749 BFGS: 57 15:35:55 -98.796184 6.035843 BFGS: 58 15:35:55 -98.487990 6.006931 BFGS: 59 15:35:55 -98.176718 5.979730 BFGS: 60 15:35:55 -97.862631 5.954034 BFGS: 61 15:35:55 -97.545069 5.929648 BFGS: 62 15:35:55 -97.226059 5.906406 BFGS: 63 15:35:55 -96.904895 5.884125 BFGS: 64 15:35:55 -96.581746 5.862650 BFGS: 65 15:35:55 -96.256779 5.841835 BFGS: 66 15:35:55 -95.930135 5.821546 BFGS: 67 15:35:55 -95.601928 5.801662 BFGS: 68 15:35:55 -95.271384 5.782004 BFGS: 69 15:35:55 -94.940380 5.762610 BFGS: 70 15:35:55 -94.608102 5.743322 BFGS: 71 15:35:55 -94.274647 5.724051 BFGS: 72 15:35:55 -93.940085 5.704720 BFGS: 73 15:35:55 -93.604506 5.685262 BFGS: 74 15:35:55 -93.267928 5.665631 BFGS: 75 15:35:55 -92.929585 5.645757 BFGS: 76 15:35:55 -92.590396 5.625519 BFGS: 77 15:35:55 -92.251287 5.605079 BFGS: 78 15:35:55 -91.911455 5.584294 BFGS: 79 15:35:55 -91.569097 5.190888 BFGS: 80 15:35:55 -91.223034 5.157126 BFGS: 81 15:35:55 -90.875732 5.122926 BFGS: 82 15:35:55 -90.527359 5.088321 BFGS: 83 15:35:55 -90.178102 5.053339 BFGS: 84 15:35:55 -89.828104 5.018013 BFGS: 85 15:35:55 -89.477490 4.982376 BFGS: 86 15:35:56 -89.126429 4.946442 BFGS: 87 15:35:56 -88.777473 5.313212 BFGS: 88 15:35:56 -88.396797 4.863975 BFGS: 89 15:35:56 -88.021223 4.813726 BFGS: 90 15:35:56 -87.649511 4.764876 BFGS: 91 15:35:56 -87.281361 4.717250 BFGS: 92 15:35:56 -86.916562 4.670675 BFGS: 93 15:35:56 -86.554848 4.625022 BFGS: 94 15:35:56 -86.196039 4.580159 BFGS: 95 15:35:56 -85.839902 4.535993 BFGS: 96 15:35:56 -85.486274 4.492423 BFGS: 97 15:35:56 -85.134980 4.449373 BFGS: 98 15:35:56 -84.785850 4.406778 BFGS: 99 15:35:56 -84.438765 4.364570 BFGS: 100 15:35:56 -84.093591 4.322701 BFGS: 101 15:35:56 -83.750200 4.281130 BFGS: 102 15:35:56 -83.408513 4.239812 BFGS: 103 15:35:56 -83.068435 4.198715 BFGS: 104 15:35:56 -82.729890 4.157811 BFGS: 105 15:35:56 -82.392802 4.117078 BFGS: 106 15:35:56 -82.056255 4.076437 BFGS: 107 15:35:56 -81.721901 4.005396 BFGS: 108 15:35:56 -81.388926 3.965580 BFGS: 109 15:35:56 -81.057172 3.954728 BFGS: 110 15:35:56 -80.726618 3.914567 BFGS: 111 15:35:56 -80.397243 3.847223 BFGS: 112 15:35:56 -80.068975 3.807637 BFGS: 113 15:35:56 -79.741838 3.768106 BFGS: 114 15:35:56 -79.415819 3.728631 BFGS: 115 15:35:56 -79.090951 3.713546 BFGS: 116 15:35:56 -78.767490 3.673870 BFGS: 117 15:35:56 -78.445131 3.611290 BFGS: 118 15:35:57 -78.123567 3.594350 BFGS: 119 15:35:57 -77.803529 3.554894 BFGS: 120 15:35:57 -77.484617 3.515519 BFGS: 121 15:35:57 -77.166823 3.476224 BFGS: 122 15:35:57 -76.850144 3.437008 BFGS: 123 15:35:57 -76.534573 3.397872 BFGS: 124 15:35:57 -76.220072 3.339933 BFGS: 125 15:35:57 -75.905894 3.300982 BFGS: 126 15:35:57 -75.592783 3.262096 BFGS: 127 15:35:57 -75.282316 3.151952 BFGS: 128 15:35:57 -74.965609 3.110441 BFGS: 129 15:35:57 -74.649569 3.069021 BFGS: 130 15:35:57 -74.334142 3.027674 BFGS: 131 15:35:57 -74.019258 3.051829 BFGS: 132 15:35:57 -73.707417 3.076590 BFGS: 133 15:35:57 -73.392567 3.113350 BFGS: 134 15:35:57 -73.077542 3.155061 BFGS: 135 15:35:57 -72.761085 3.202524 BFGS: 136 15:35:57 -72.448725 3.245794 BFGS: 137 15:35:57 -72.127103 3.316698 BFGS: 138 15:35:57 -71.798065 3.409198 BFGS: 139 15:35:57 -71.508316 3.526489 BFGS: 140 15:35:57 -71.395572 3.625205 BFGS: 141 15:35:57 -71.359984 3.813419 BFGS: 142 15:35:57 -71.509303 3.968445 BFGS: 143 15:35:57 -71.765953 4.052560 BFGS: 144 15:35:57 -71.941011 4.053661 BFGS: 145 15:35:57 -72.047914 4.031092 BFGS: 146 15:35:57 -72.104929 4.009292 BFGS: 147 15:35:57 -72.137525 3.992814 BFGS: 148 15:35:57 -72.153930 3.983053 BFGS: 149 15:35:57 -72.166669 3.974876 BFGS: 150 15:35:57 -72.169293 3.973017 BFGS: 151 15:35:57 -72.178589 3.966269 BFGS: 152 15:35:57 -72.185269 3.961357 BFGS: 153 15:35:57 -72.201202 3.949611 BFGS: 154 15:35:57 -72.223894 3.932900 BFGS: 155 15:35:57 -72.262708 3.904351 BFGS: 156 15:35:57 -72.325372 3.858890 BFGS: 157 15:35:57 -72.424511 3.784412 BFGS: 158 15:35:57 -72.595146 3.660184 BFGS: 159 15:35:57 -72.575070 3.410020 BFGS: 160 15:35:57 -72.893836 2.949598 BFGS: 161 15:35:57 -73.216649 2.854961 BFGS: 162 15:35:57 -73.545097 2.860650 BFGS: 163 15:35:57 -73.836713 2.832186 BFGS: 164 15:35:57 -74.114295 2.827938 BFGS: 165 15:35:57 -74.379394 2.815204 BFGS: 166 15:35:57 -74.634228 2.820773 BFGS: 167 15:35:57 -74.862946 2.752386 BFGS: 168 15:35:57 -75.098746 2.790083 BFGS: 169 15:35:57 -75.297443 2.726845 BFGS: 170 15:35:57 -75.495086 2.668259 BFGS: 171 15:35:57 -75.691552 2.634655 BFGS: 172 15:35:57 -75.873343 2.572406 BFGS: 173 15:35:57 -76.053988 2.488931 BFGS: 174 15:35:57 -76.245661 2.439126 BFGS: 175 15:35:57 -76.434779 2.389770 BFGS: 176 15:35:57 -76.620202 2.340443 BFGS: 177 15:35:57 -76.803331 2.291344 BFGS: 178 15:35:57 -76.982959 2.242066 BFGS: 179 15:35:58 -77.158741 2.192469 BFGS: 180 15:35:58 -77.330311 2.142436 BFGS: 181 15:35:58 -77.497303 2.091857 BFGS: 182 15:35:58 -77.659328 2.040637 BFGS: 183 15:35:58 -77.815978 1.988689 BFGS: 184 15:35:58 -77.966832 1.935931 BFGS: 185 15:35:58 -78.111440 1.882289 BFGS: 186 15:35:58 -78.249281 1.827707 BFGS: 187 15:35:58 -78.379861 1.772109 BFGS: 188 15:35:58 -78.502614 1.715436 BFGS: 189 15:35:58 -78.616925 1.657630 BFGS: 190 15:35:58 -78.722140 1.598630 BFGS: 191 15:35:58 -78.817550 1.538371 BFGS: 192 15:35:58 -78.902340 1.476805 BFGS: 193 15:35:58 -78.975660 1.413857 BFGS: 194 15:35:58 -79.036547 1.349460 BFGS: 195 15:35:58 -79.083899 1.283552 BFGS: 196 15:35:58 -79.116607 1.280612 BFGS: 197 15:35:58 -79.035979 1.117233 BFGS: 198 15:35:58 -79.021500 1.043602 BFGS: 199 15:35:58 -78.993592 0.970111 BFGS: 200 15:35:58 -78.950460 0.896468 BFGS: 201 15:35:58 -78.890029 0.822399 BFGS: 202 15:35:58 -78.809833 0.747612 BFGS: 203 15:35:59 -78.706831 0.671782 BFGS: 204 15:35:59 -78.577191 0.594507 BFGS: 205 15:35:59 -78.420603 0.517891 BFGS: 206 15:35:59 -78.245131 0.445541 BFGS: 207 15:35:59 -78.050208 0.377142 BFGS: 208 15:35:59 -77.836210 0.312460 BFGS: 209 15:35:59 -77.603447 0.208409 BFGS: 210 15:35:59 -77.389853 0.148027 BFGS: 211 15:35:59 -77.157084 0.119470 BFGS: 212 15:35:59 -76.901094 0.110466 BFGS: 213 15:35:59 -76.723277 0.092546 BFGS: 214 15:35:59 -76.630078 0.072180 BFGS: 215 15:35:59 -76.478313 0.024559 BFGS: 216 15:35:59 -76.448241 0.005008 BFGS: 217 15:35:59 -76.456539 0.001525 BFGS: 218 15:35:59 -76.460597 0.001647 BFGS: 219 15:35:59 -76.461578 0.001494 BFGS: 220 15:35:59 -76.463149 0.000781 BFGS: 221 15:36:00 -76.463325 0.000222 BFGS: 222 15:36:00 -76.463018 0.000014 BFGS: 223 15:36:00 -76.462905 0.000003 BFGS: 224 15:36:00 -76.462892 0.000000 BFGS: 225 15:36:00 -76.462892 0.000000 BFGS: 226 15:36:00 -76.462892 0.000000 BFGS: 227 15:36:00 -76.462892 0.000000 BFGS: 228 15:36:00 -76.462892 0.000000 BFGS: 229 15:36:00 -76.462892 0.000000 BFGS: 230 15:36:00 -76.462892 0.000000 BFGS: 231 15:36:00 -76.462892 0.000000 BFGS: 232 15:36:00 -76.462892 0.000000 BFGS: 233 15:36:00 -76.462892 0.000000 BFGS: 234 15:36:01 -76.462892 0.000000 BFGS: 235 15:36:01 -76.462892 0.000000 BFGS: 236 15:36:01 -76.462892 0.000000 BFGS: 237 15:36:01 -76.462892 0.000000 BFGS: 238 15:36:01 -76.462892 0.000000 BFGS: 239 15:36:01 -76.462892 0.000000 BFGS: 240 15:36:01 -76.462892 0.000000 BFGS: 241 15:36:01 -76.462892 0.000000 BFGS: 242 15:36:01 -76.462892 0.000000 BFGS: 243 15:36:01 -76.462892 0.000000 BFGS: 244 15:36:01 -76.462892 0.000000 BFGS: 245 15:36:01 -76.462892 0.000000 BFGS: 246 15:36:01 -76.462892 0.000000 BFGS: 247 15:36:01 -76.462892 0.000000 BFGS: 248 15:36:01 -76.462892 0.000000 BFGS: 249 15:36:01 -76.462892 0.000000 BFGS: 250 15:36:01 -76.462892 0.000000 BFGS: 251 15:36:01 -76.462892 0.000000 BFGS: 252 15:36:01 -76.462892 0.000000 BFGS: 253 15:36:01 -76.462892 0.000000 BFGS: 254 15:36:01 -76.462892 0.000000 BFGS: 255 15:36:01 -76.462892 0.000000 BFGS: 256 15:36:01 -76.462892 0.000000 BFGS: 257 15:36:01 -76.462892 0.000000 BFGS: 258 15:36:01 -76.462892 0.000000 BFGS: 259 15:36:01 -76.462892 0.000000 BFGS: 260 15:36:01 -76.462892 0.000000 BFGS: 261 15:36:01 -76.462892 0.000000 BFGS: 262 15:36:01 -76.462892 0.000000 BFGS: 263 15:36:01 -76.462892 0.000000 BFGS: 264 15:36:01 -76.462892 0.000000 BFGS: 265 15:36:01 -76.462892 0.000000 BFGS: 266 15:36:01 -76.462892 0.000000 BFGS: 267 15:36:01 -76.462892 0.000000 BFGS: 268 15:36:01 -76.462892 0.000000 BFGS: 269 15:36:01 -76.462892 0.000000 BFGS: 270 15:36:02 -76.462892 0.000000 BFGS: 271 15:36:02 -76.462892 0.000000 BFGS: 272 15:36:02 -76.462892 0.000000 BFGS: 273 15:36:02 -76.462892 0.000000 BFGS: 274 15:36:02 -76.462892 0.000000 BFGS: 275 15:36:02 -76.462892 0.000000 BFGS: 276 15:36:02 -76.462892 0.000000 BFGS: 277 15:36:02 -76.462892 0.000000 BFGS: 278 15:36:02 -76.462892 0.000000 BFGS: 279 15:36:02 -76.462892 0.000000 BFGS: 280 15:36:02 -76.462892 0.000000 BFGS: 281 15:36:02 -76.462892 0.000000 BFGS: 282 15:36:02 -76.462892 0.000000 BFGS: 283 15:36:02 -76.462892 0.000000 BFGS: 284 15:36:02 -76.462892 0.000000 BFGS: 285 15:36:02 -76.462892 0.000000 BFGS: 286 15:36:02 -76.462892 0.000000 BFGS: 287 15:36:02 -76.462892 0.000000 BFGS: 288 15:36:02 -76.462892 0.000000 BFGS: 289 15:36:02 -76.462892 0.000000 BFGS: 290 15:36:02 -76.462892 0.000000 BFGS: 291 15:36:02 -76.462892 0.000000 BFGS: 292 15:36:02 -76.462892 0.000000 BFGS: 293 15:36:02 -76.462892 0.000000 BFGS: 294 15:36:02 -76.462892 0.000000 BFGS: 295 15:36:02 -76.462892 0.000000 BFGS: 296 15:36:02 -76.462892 0.000000 BFGS: 297 15:36:02 -76.462892 0.000000 BFGS: 298 15:36:02 -76.462892 0.000000 BFGS: 299 15:36:02 -76.462892 0.000000 BFGS: 300 15:36:02 -76.462892 0.000000 BFGS: 301 15:36:03 -76.462892 0.000000 BFGS: 302 15:36:03 -76.462892 0.000000 BFGS: 303 15:36:03 -76.462892 0.000000 BFGS: 304 15:36:03 -76.462892 0.000000 BFGS: 305 15:36:03 -76.462892 0.000000 BFGS: 306 15:36:03 -76.462892 0.000000 BFGS: 307 15:36:03 -76.462892 0.000000 BFGS: 308 15:36:03 -76.462892 0.000000 BFGS: 309 15:36:03 -76.462892 0.000000 BFGS: 310 15:36:03 -76.462892 0.000000 BFGS: 311 15:36:03 -76.462892 0.000000 BFGS: 312 15:36:03 -76.462892 0.000000 BFGS: 313 15:36:03 -76.462892 0.000000 BFGS: 314 15:36:03 -76.462892 0.000000 BFGS: 315 15:36:03 -76.462892 0.000000 BFGS: 316 15:36:03 -76.462892 0.000000 BFGS: 317 15:36:03 -76.462892 0.000000 BFGS: 318 15:36:03 -76.462892 0.000000 BFGS: 319 15:36:03 -76.462892 0.000000 BFGS: 320 15:36:03 -76.462892 0.000000 BFGS: 321 15:36:03 -76.462892 0.000000 BFGS: 322 15:36:03 -76.462892 0.000000 BFGS: 323 15:36:03 -76.462892 0.000000 BFGS: 324 15:36:03 -76.462892 0.000000 BFGS: 325 15:36:03 -76.462892 0.000000 BFGS: 326 15:36:03 -76.462892 0.000000 BFGS: 327 15:36:03 -76.462892 0.000000 BFGS: 328 15:36:03 -76.462892 0.000000 BFGS: 329 15:36:03 -76.462892 0.000000 BFGS: 330 15:36:03 -76.462892 0.000000 BFGS: 331 15:36:03 -76.462892 0.000000 BFGS: 332 15:36:03 -76.462892 0.000000 BFGS: 333 15:36:03 -76.462892 0.000000 BFGS: 334 15:36:03 -76.462892 0.000000 BFGS: 335 15:36:04 -76.462892 0.000000 BFGS: 336 15:36:04 -76.462892 0.000000 BFGS: 337 15:36:04 -76.462892 0.000000 BFGS: 338 15:36:04 -76.462892 0.000000 BFGS: 339 15:36:04 -76.462892 0.000000 BFGS: 340 15:36:04 -76.462892 0.000000 BFGS: 341 15:36:04 -76.462892 0.000000 BFGS: 342 15:36:04 -76.462892 0.000000 BFGS: 343 15:36:04 -76.462892 0.000000 BFGS: 344 15:36:04 -76.462892 0.000000 BFGS: 345 15:36:04 -76.462892 0.000000 BFGS: 346 15:36:04 -76.462892 0.000000 BFGS: 347 15:36:04 -76.462892 0.000000 BFGS: 348 15:36:04 -76.462892 0.000000 BFGS: 349 15:36:04 -76.462892 0.000000 BFGS: 350 15:36:04 -76.462892 0.000000 BFGS: 351 15:36:04 -76.462892 0.000000 BFGS: 352 15:36:04 -76.462892 0.000000 BFGS: 353 15:36:04 -76.462892 0.000000 BFGS: 354 15:36:04 -76.462892 0.000000 BFGS: 355 15:36:04 -76.462892 0.000000 BFGS: 356 15:36:04 -76.462892 0.000000 BFGS: 357 15:36:04 -76.462892 0.000000 BFGS: 358 15:36:04 -76.462892 0.000000 BFGS: 359 15:36:04 -76.462892 0.000000 BFGS: 360 15:36:04 -76.462892 0.000000 BFGS: 361 15:36:04 -76.462892 0.000000 BFGS: 362 15:36:04 -76.462892 0.000000 BFGS: 363 15:36:04 -76.462892 0.000000 BFGS: 364 15:36:04 -76.462892 0.000000 BFGS: 365 15:36:04 -76.462892 0.000000 BFGS: 366 15:36:04 -76.462892 0.000000 BFGS: 367 15:36:05 -76.462892 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15:37:47 -76.462892 0.000000 BFGS: 9956 15:37:47 -76.462892 0.000000 BFGS: 9957 15:37:47 -76.462892 0.000000 BFGS: 9958 15:37:47 -76.462892 0.000000 BFGS: 9959 15:37:47 -76.462892 0.000000 BFGS: 9960 15:37:47 -76.462892 0.000000 BFGS: 9961 15:37:47 -76.462892 0.000000 BFGS: 9962 15:37:47 -76.462892 0.000000 BFGS: 9963 15:37:47 -76.462892 0.000000 BFGS: 9964 15:37:47 -76.462892 0.000000 BFGS: 9965 15:37:47 -76.462892 0.000000 BFGS: 9966 15:37:47 -76.462892 0.000000 BFGS: 9967 15:37:47 -76.462892 0.000000 BFGS: 9968 15:37:47 -76.462892 0.000000 BFGS: 9969 15:37:47 -76.462892 0.000000 BFGS: 9970 15:37:47 -76.462892 0.000000 BFGS: 9971 15:37:47 -76.462892 0.000000 BFGS: 9972 15:37:47 -76.462892 0.000000 BFGS: 9973 15:37:47 -76.462892 0.000000 BFGS: 9974 15:37:47 -76.462892 0.000000 BFGS: 9975 15:37:47 -76.462892 0.000000 BFGS: 9976 15:37:47 -76.462892 0.000000 BFGS: 9977 15:37:47 -76.462892 0.000000 BFGS: 9978 15:37:47 -76.462892 0.000000 BFGS: 9979 15:37:47 -76.462892 0.000000 BFGS: 9980 15:37:47 -76.462892 0.000000 BFGS: 9981 15:37:47 -76.462892 0.000000 BFGS: 9982 15:37:47 -76.462892 0.000000 BFGS: 9983 15:37:47 -76.462892 0.000000 BFGS: 9984 15:37:47 -76.462892 0.000000 BFGS: 9985 15:37:47 -76.462892 0.000000 BFGS: 9986 15:37:47 -76.462892 0.000000 BFGS: 9987 15:37:47 -76.462892 0.000000 BFGS: 9988 15:37:47 -76.462892 0.000000 BFGS: 9989 15:37:47 -76.462892 0.000000 BFGS: 9990 15:37:47 -76.462892 0.000000 BFGS: 9991 15:37:47 -76.462892 0.000000 BFGS: 9992 15:37:47 -76.462892 0.000000 BFGS: 9993 15:37:47 -76.462892 0.000000 BFGS: 9994 15:37:47 -76.462892 0.000000 BFGS: 9995 15:37:47 -76.462892 0.000000 BFGS: 9996 15:37:47 -76.462892 0.000000 BFGS: 9997 15:37:47 -76.462892 0.000000 BFGS: 9998 15:37:47 -76.462892 0.000000 BFGS: 9999 15:37:47 -76.462892 0.000000 BFGS: 10000 15:37:47 -76.462892 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.049666622737422e-08 eV/Angstrom Maximum stress component: 9.041947575021269e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62308119] [0.66666666 0.33333334 0.12308119] [0.66666666 0.33333334 0.37691881] [0.33333333 0.66666667 0.87691881]] cellpar = Cell([[4.708702580546108, -2.1617585538295546e-16, -5.602621204492545e-16], [-2.354351290273054, 4.07785605361827, -3.499334070417928e-15], [-3.2961074051010175e-15, -2.559077754244146e-14, 16.694228644312616]]) forces = [[-1.45410895e-23 -8.82385464e-23 6.04966662e-08] [-1.55793117e-24 -9.27360443e-23 6.04966662e-08] [ 1.45410895e-23 8.82385464e-23 -6.04966662e-08] [ 1.55793117e-24 9.27360443e-23 -6.04966662e-08]] stress = [-2.07994854e-10 -2.07994854e-10 -9.04194758e-10 -1.66800091e-24 7.36654163e-25 -1.89443619e-24] energy per atom = -19.115723076194012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0