element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 09:36:00 323.492296 232.438417 BFGS: 1 09:36:00 166.968712 156.378019 BFGS: 2 09:36:00 135.022059 142.475108 BFGS: 3 09:36:00 117.139680 134.440441 BFGS: 4 09:36:00 102.261723 129.859560 BFGS: 5 09:36:00 89.522494 131.125701 BFGS: 6 09:36:01 77.551762 124.486008 BFGS: 7 09:36:01 67.489348 119.712222 BFGS: 8 09:36:01 57.399221 114.891133 BFGS: 9 09:36:01 46.254058 109.445699 BFGS: 10 09:36:01 36.311392 104.657421 BFGS: 11 09:36:01 25.782366 99.513896 BFGS: 12 09:36:01 16.545644 95.142150 BFGS: 13 09:36:01 6.979490 90.736384 BFGS: 14 09:36:01 -2.264311 86.723592 BFGS: 15 09:36:01 -11.522068 82.790323 BFGS: 16 09:36:01 -20.808639 78.770106 BFGS: 17 09:36:01 -29.963655 74.616027 BFGS: 18 09:36:02 -38.275292 70.650111 BFGS: 19 09:36:02 -46.750355 66.342438 BFGS: 20 09:36:02 -54.535707 62.184104 BFGS: 21 09:36:02 -61.558965 58.247044 BFGS: 22 09:36:02 -67.365779 54.847025 BFGS: 23 09:36:02 -72.573336 51.645095 BFGS: 24 09:36:02 -76.925509 48.855354 BFGS: 25 09:36:02 -80.600151 46.402936 BFGS: 26 09:36:02 -83.733992 44.228037 BFGS: 27 09:36:02 -86.432509 42.283325 BFGS: 28 09:36:02 -88.777449 40.531305 BFGS: 29 09:36:02 -90.832200 38.942042 BFGS: 30 09:36:02 -92.645645 37.491506 BFGS: 31 09:36:02 -94.257364 36.160194 BFGS: 32 09:36:02 -95.698955 34.932166 BFGS: 33 09:36:02 -96.995119 33.794250 BFGS: 34 09:36:02 -98.166436 32.735499 BFGS: 35 09:36:02 -99.229174 31.746713 BFGS: 36 09:36:02 -100.198311 30.820128 BFGS: 37 09:36:02 -101.084675 29.949105 BFGS: 38 09:36:02 -101.897846 29.127975 BFGS: 39 09:36:02 -102.646655 28.351851 BFGS: 40 09:36:03 -103.337390 27.616489 BFGS: 41 09:36:03 -103.976503 26.918179 BFGS: 42 09:36:03 -104.568664 26.253684 BFGS: 43 09:36:03 -105.118989 25.620153 BFGS: 44 09:36:03 -105.560510 25.069490 BFGS: 45 09:36:03 -106.049900 24.476492 BFGS: 46 09:36:03 -106.404296 23.989664 BFGS: 47 09:36:03 -106.718608 23.534980 BFGS: 48 09:36:03 -107.127274 23.000932 BFGS: 49 09:36:03 -107.483236 22.509371 BFGS: 50 09:36:03 -107.796831 22.052627 BFGS: 51 09:36:04 -108.027788 21.658491 BFGS: 52 09:36:04 -108.368922 21.173521 BFGS: 53 09:36:04 -108.658125 20.730460 BFGS: 54 09:36:04 -108.906564 20.320891 BFGS: 55 09:36:04 -109.122349 19.938586 BFGS: 56 09:36:04 -109.311956 19.578866 BFGS: 57 09:36:04 -109.479297 19.238102 BFGS: 58 09:36:04 -109.627760 18.913467 BFGS: 59 09:36:04 -109.758728 18.602731 BFGS: 60 09:36:04 -109.920446 18.268216 BFGS: 61 09:36:04 -110.061812 17.950345 BFGS: 62 09:36:04 -110.186234 17.646780 BFGS: 63 09:36:04 -110.296547 17.355631 BFGS: 64 09:36:04 -110.393913 17.075335 BFGS: 65 09:36:04 -110.480193 16.804615 BFGS: 66 09:36:04 -110.556573 16.542424 BFGS: 67 09:36:04 -110.624398 16.287878 BFGS: 68 09:36:04 -110.684348 16.040225 BFGS: 69 09:36:04 -110.736965 15.798837 BFGS: 70 09:36:04 -110.782895 15.563159 BFGS: 71 09:36:04 -110.823480 15.332749 BFGS: 72 09:36:04 -110.858536 15.107192 BFGS: 73 09:36:04 -110.888490 14.886139 BFGS: 74 09:36:04 -110.913504 14.669284 BFGS: 75 09:36:04 -110.934157 14.456358 BFGS: 76 09:36:05 -110.950306 14.247130 BFGS: 77 09:36:05 -110.962789 14.041369 BFGS: 78 09:36:05 -110.971585 13.838889 BFGS: 79 09:36:05 -110.976788 13.639508 BFGS: 80 09:36:05 -110.978791 13.443078 BFGS: 81 09:36:05 -110.977472 13.249443 BFGS: 82 09:36:05 -110.973516 13.058476 BFGS: 83 09:36:05 -110.966853 12.870041 BFGS: 84 09:36:05 -110.957545 12.684022 BFGS: 85 09:36:05 -110.944655 12.500298 BFGS: 86 09:36:05 -110.930508 12.318788 BFGS: 87 09:36:05 -110.914147 12.139380 BFGS: 88 09:36:05 -110.895509 11.961975 BFGS: 89 09:36:05 -110.875037 11.786481 BFGS: 90 09:36:05 -110.852670 11.612815 BFGS: 91 09:36:05 -110.828826 11.440885 BFGS: 92 09:36:05 -110.803074 11.270617 BFGS: 93 09:36:05 -110.776361 11.101923 BFGS: 94 09:36:05 -110.748403 10.934728 BFGS: 95 09:36:05 -110.719183 10.768953 BFGS: 96 09:36:05 -110.688644 10.604517 BFGS: 97 09:36:05 -110.657911 10.441364 BFGS: 98 09:36:05 -110.626371 10.279412 BFGS: 99 09:36:05 -110.594480 10.118588 BFGS: 100 09:36:05 -110.562248 9.958817 BFGS: 101 09:36:05 -110.530063 9.800047 BFGS: 102 09:36:05 -110.496808 9.642201 BFGS: 103 09:36:05 -110.464556 9.485225 BFGS: 104 09:36:06 -110.433079 9.329051 BFGS: 105 09:36:06 -110.402558 9.173626 BFGS: 106 09:36:06 -110.363991 9.022088 BFGS: 107 09:36:06 -110.354732 8.851489 BFGS: 108 09:36:06 -110.343710 8.683485 BFGS: 109 09:36:06 -110.331954 8.517789 BFGS: 110 09:36:06 -110.310877 8.357378 BFGS: 111 09:36:06 -110.317601 8.180078 BFGS: 112 09:36:06 -110.321764 8.006352 BFGS: 113 09:36:06 -110.324893 7.835779 BFGS: 114 09:36:06 -110.317953 7.671268 BFGS: 115 09:36:06 -110.337491 7.491699 BFGS: 116 09:36:06 -110.354959 7.316250 BFGS: 117 09:36:06 -110.370840 7.144479 BFGS: 118 09:36:06 -110.385802 6.976028 BFGS: 119 09:36:06 -110.400370 6.810612 BFGS: 120 09:36:06 -110.414783 6.648003 BFGS: 121 09:36:06 -110.429455 6.488025 BFGS: 122 09:36:06 -110.444669 6.330550 BFGS: 123 09:36:06 -110.460457 6.175486 BFGS: 124 09:36:06 -110.477116 6.022774 BFGS: 125 09:36:06 -110.494169 5.872384 BFGS: 126 09:36:06 -110.511812 5.724308 BFGS: 127 09:36:06 -110.529998 5.578555 BFGS: 128 09:36:07 -110.548399 5.436133 BFGS: 129 09:36:07 -110.566788 5.365476 BFGS: 130 09:36:07 -110.584867 5.295394 BFGS: 131 09:36:07 -110.602384 5.225921 BFGS: 132 09:36:07 -110.619005 5.157095 BFGS: 133 09:36:07 -110.634160 5.088949 BFGS: 134 09:36:07 -110.647945 5.021512 BFGS: 135 09:36:07 -110.659848 4.954812 BFGS: 136 09:36:07 -110.669461 4.888867 BFGS: 137 09:36:07 -110.675705 4.694195 BFGS: 138 09:36:07 -110.703822 4.629177 BFGS: 139 09:36:07 -110.726076 4.261547 BFGS: 140 09:36:07 -110.800017 4.196194 BFGS: 141 09:36:07 -110.863381 4.132591 BFGS: 142 09:36:07 -110.917143 4.070643 BFGS: 143 09:36:07 -110.961489 4.010264 BFGS: 144 09:36:07 -110.996855 3.951380 BFGS: 145 09:36:07 -111.023712 3.893927 BFGS: 146 09:36:07 -111.042405 3.837838 BFGS: 147 09:36:07 -111.053166 3.783039 BFGS: 148 09:36:07 -111.055864 3.729498 BFGS: 149 09:36:08 -111.050857 3.797744 BFGS: 150 09:36:08 -111.028064 3.745519 BFGS: 151 09:36:08 -110.998322 3.694444 BFGS: 152 09:36:08 -110.961765 3.644463 BFGS: 153 09:36:08 -110.918937 3.595541 BFGS: 154 09:36:08 -110.869630 3.547676 BFGS: 155 09:36:08 -110.814290 3.664500 BFGS: 156 09:36:08 -110.743187 3.455381 BFGS: 157 09:36:08 -110.686500 3.409571 BFGS: 158 09:36:08 -110.622467 3.364872 BFGS: 159 09:36:08 -110.551648 3.321237 BFGS: 160 09:36:08 -110.473976 3.278650 BFGS: 161 09:36:08 -110.390221 3.237075 BFGS: 162 09:36:08 -110.300488 3.196484 BFGS: 163 09:36:08 -110.204976 3.156860 BFGS: 164 09:36:09 -110.104199 3.118155 BFGS: 165 09:36:09 -109.998139 3.080364 BFGS: 166 09:36:09 -109.886628 3.043458 BFGS: 167 09:36:09 -109.771251 3.007365 BFGS: 168 09:36:09 -109.651800 2.972080 BFGS: 169 09:36:09 -109.528347 2.937575 BFGS: 170 09:36:09 -109.401146 2.903818 BFGS: 171 09:36:09 -109.270402 2.870782 BFGS: 172 09:36:09 -109.136390 2.838434 BFGS: 173 09:36:09 -108.999277 2.806746 BFGS: 174 09:36:09 -108.859316 2.775688 BFGS: 175 09:36:09 -108.716705 2.745230 BFGS: 176 09:36:09 -108.571619 2.715345 BFGS: 177 09:36:09 -108.424150 2.686005 BFGS: 178 09:36:09 -108.274706 2.657180 BFGS: 179 09:36:09 -108.123112 2.628858 BFGS: 180 09:36:10 -107.969841 2.600991 BFGS: 181 09:36:10 -107.814867 2.573572 BFGS: 182 09:36:10 -107.658609 2.546557 BFGS: 183 09:36:10 -107.500966 2.519939 BFGS: 184 09:36:10 -107.341780 2.493702 BFGS: 185 09:36:10 -107.181899 2.467794 BFGS: 186 09:36:10 -107.021056 2.442212 BFGS: 187 09:36:10 -106.859364 2.416934 BFGS: 188 09:36:10 -106.696544 2.391941 BFGS: 189 09:36:10 -106.533464 2.367216 BFGS: 190 09:36:10 -106.369453 2.342755 BFGS: 191 09:36:10 -106.205324 2.318516 BFGS: 192 09:36:10 -106.040680 2.294489 BFGS: 193 09:36:10 -105.875934 2.270662 BFGS: 194 09:36:10 -105.710967 2.247021 BFGS: 195 09:36:10 -105.545850 2.223552 BFGS: 196 09:36:10 -105.380559 2.200248 BFGS: 197 09:36:10 -105.215347 2.177086 BFGS: 198 09:36:11 -105.049976 2.154061 BFGS: 199 09:36:11 -104.884599 2.131174 BFGS: 200 09:36:11 -104.719454 2.108402 BFGS: 201 09:36:11 -104.554687 2.085726 BFGS: 202 09:36:11 -104.390141 2.063151 BFGS: 203 09:36:11 -104.225826 2.040668 BFGS: 204 09:36:11 -104.061712 2.018278 BFGS: 205 09:36:11 -103.897898 1.995970 BFGS: 206 09:36:11 -103.734504 1.973736 BFGS: 207 09:36:11 -103.571437 1.951578 BFGS: 208 09:36:11 -103.408538 1.929495 BFGS: 209 09:36:11 -103.246160 1.907484 BFGS: 210 09:36:11 -103.083953 1.885548 BFGS: 211 09:36:11 -102.922277 1.863687 BFGS: 212 09:36:11 -102.760919 1.841904 BFGS: 213 09:36:11 -102.599872 1.820203 BFGS: 214 09:36:12 -102.438935 1.798589 BFGS: 215 09:36:12 -102.278078 1.777073 BFGS: 216 09:36:12 -102.117644 1.755653 BFGS: 217 09:36:12 -101.957306 1.734338 BFGS: 218 09:36:12 -101.797410 1.713133 BFGS: 219 09:36:12 -101.637451 1.692051 BFGS: 220 09:36:12 -101.477753 1.671099 BFGS: 221 09:36:12 -101.318073 1.650291 BFGS: 222 09:36:12 -101.158365 1.629634 BFGS: 223 09:36:12 -100.998530 1.609143 BFGS: 224 09:36:12 -100.838607 1.588826 BFGS: 225 09:36:12 -100.678489 1.568697 BFGS: 226 09:36:13 -100.518045 1.555322 BFGS: 227 09:36:13 -100.357199 1.545127 BFGS: 228 09:36:13 -100.196010 1.535010 BFGS: 229 09:36:13 -100.034413 1.524965 BFGS: 230 09:36:13 -99.872453 1.514990 BFGS: 231 09:36:13 -99.710085 1.505080 BFGS: 232 09:36:13 -99.547083 1.495232 BFGS: 233 09:36:13 -99.383591 1.485442 BFGS: 234 09:36:13 -99.219477 1.475707 BFGS: 235 09:36:13 -99.054712 1.466024 BFGS: 236 09:36:13 -98.889095 1.456391 BFGS: 237 09:36:14 -98.722959 1.446804 BFGS: 238 09:36:14 -98.556101 1.437163 BFGS: 239 09:36:14 -98.388496 1.427661 BFGS: 240 09:36:14 -98.220206 1.418199 BFGS: 241 09:36:14 -98.051180 1.408773 BFGS: 242 09:36:14 -97.881435 1.399384 BFGS: 243 09:36:14 -97.710979 1.390030 BFGS: 244 09:36:14 -97.539826 1.380708 BFGS: 245 09:36:14 -97.367990 1.371418 BFGS: 246 09:36:14 -97.195516 1.362159 BFGS: 247 09:36:14 -97.022411 1.352930 BFGS: 248 09:36:14 -96.848711 1.343731 BFGS: 249 09:36:14 -96.674282 1.334559 BFGS: 250 09:36:14 -96.499342 1.325418 BFGS: 251 09:36:14 -96.324092 1.316306 BFGS: 252 09:36:14 -96.148419 1.307220 BFGS: 253 09:36:15 -95.972358 1.298163 BFGS: 254 09:36:15 -95.795958 1.289133 BFGS: 255 09:36:15 -95.619274 1.280129 BFGS: 256 09:36:15 -95.442340 1.271154 BFGS: 257 09:36:15 -95.265223 1.262204 BFGS: 258 09:36:15 -95.087959 1.253283 BFGS: 259 09:36:15 -94.910613 1.244389 BFGS: 260 09:36:15 -94.733052 1.235522 BFGS: 261 09:36:15 -94.555677 1.226683 BFGS: 262 09:36:15 -94.378351 1.217873 BFGS: 263 09:36:15 -94.201132 1.209091 BFGS: 264 09:36:15 -94.024073 1.200337 BFGS: 265 09:36:15 -93.847208 1.191612 BFGS: 266 09:36:16 -93.670580 1.182916 BFGS: 267 09:36:16 -93.494253 1.174248 BFGS: 268 09:36:16 -93.318249 1.165609 BFGS: 269 09:36:16 -93.142610 1.157000 BFGS: 270 09:36:16 -92.967297 1.148419 BFGS: 271 09:36:16 -92.792343 1.139861 BFGS: 272 09:36:16 -92.618029 1.131341 BFGS: 273 09:36:16 -92.444233 1.122851 BFGS: 274 09:36:16 -92.270977 1.114391 BFGS: 275 09:36:16 -92.098211 1.105959 BFGS: 276 09:36:16 -91.926129 1.097559 BFGS: 277 09:36:16 -91.754509 1.102978 BFGS: 278 09:36:16 -91.583708 1.115978 BFGS: 279 09:36:17 -91.413577 1.128736 BFGS: 280 09:36:17 -91.244150 1.141251 BFGS: 281 09:36:17 -91.075435 1.153518 BFGS: 282 09:36:17 -90.907379 1.165540 BFGS: 283 09:36:17 -90.740149 1.177315 BFGS: 284 09:36:17 -90.573695 1.188842 BFGS: 285 09:36:17 -90.408018 1.200122 BFGS: 286 09:36:17 -90.243135 1.211157 BFGS: 287 09:36:17 -90.079060 1.221946 BFGS: 288 09:36:17 -89.915809 1.232491 BFGS: 289 09:36:17 -89.752748 1.242793 BFGS: 290 09:36:17 -89.590992 1.252857 BFGS: 291 09:36:17 -89.430236 1.262678 BFGS: 292 09:36:17 -89.270332 1.272261 BFGS: 293 09:36:17 -89.111120 1.281597 BFGS: 294 09:36:17 -88.952846 1.290713 BFGS: 295 09:36:17 -88.795505 1.299598 BFGS: 296 09:36:17 -88.639032 1.308254 BFGS: 297 09:36:18 -88.483418 1.316683 BFGS: 298 09:36:18 -88.328669 1.324888 BFGS: 299 09:36:18 -88.174789 1.332872 BFGS: 300 09:36:18 -88.021772 1.340636 BFGS: 301 09:36:18 -87.869614 1.348184 BFGS: 302 09:36:18 -87.718324 1.355519 BFGS: 303 09:36:18 -87.567884 1.362643 BFGS: 304 09:36:18 -87.418153 1.369560 BFGS: 305 09:36:18 -87.269429 1.376273 BFGS: 306 09:36:18 -87.121544 1.382783 BFGS: 307 09:36:18 -86.974503 1.389094 BFGS: 308 09:36:18 -86.828310 1.395210 BFGS: 309 09:36:19 -86.682950 1.401134 BFGS: 310 09:36:19 -86.538266 1.406857 BFGS: 311 09:36:19 -86.394553 1.412408 BFGS: 312 09:36:19 -86.250936 1.417777 BFGS: 313 09:36:19 -86.108851 1.422964 BFGS: 314 09:36:19 -85.967508 1.427955 BFGS: 315 09:36:19 -85.826983 1.432804 BFGS: 316 09:36:19 -85.687264 1.437471 BFGS: 317 09:36:19 -85.548347 1.441977 BFGS: 318 09:36:19 -85.410221 1.446320 BFGS: 319 09:36:19 -85.272859 1.450505 BFGS: 320 09:36:19 -85.136190 1.454536 BFGS: 321 09:36:19 -85.000353 1.458415 BFGS: 322 09:36:19 -84.865117 1.462146 BFGS: 323 09:36:20 -84.730773 1.465734 BFGS: 324 09:36:20 -84.597158 1.469182 BFGS: 325 09:36:20 -84.464265 1.472494 BFGS: 326 09:36:20 -84.332093 1.475674 BFGS: 327 09:36:20 -84.200569 1.478743 BFGS: 328 09:36:20 -84.069771 1.481674 BFGS: 329 09:36:20 -83.941512 1.484278 BFGS: 330 09:36:20 -83.813773 1.486758 BFGS: 331 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09:43:43 -69.473273 0.010269 BFGS: 9795 09:43:43 -69.463354 0.010105 BFGS: 9796 09:43:43 -69.394255 0.005399 BFGS: 9797 09:43:43 -69.420368 0.005128 BFGS: 9798 09:43:43 -69.489697 0.010541 BFGS: 9799 09:43:43 -69.444711 0.004877 BFGS: 9800 09:43:43 -69.459822 0.004721 BFGS: 9801 09:43:43 -69.529350 0.011198 BFGS: 9802 09:43:43 -69.481057 0.010397 BFGS: 9803 09:43:43 -69.411875 0.005216 BFGS: 9804 09:43:43 -69.436770 0.004959 BFGS: 9805 09:43:43 -69.506169 0.010814 BFGS: 9806 09:43:43 -69.459972 0.004719 BFGS: 9807 09:43:43 -69.474353 0.010287 BFGS: 9808 09:43:43 -69.464440 0.010123 BFGS: 9809 09:43:43 -69.395374 0.005387 BFGS: 9810 09:43:43 -69.421395 0.005117 BFGS: 9811 09:43:43 -69.490695 0.010557 BFGS: 9812 09:43:43 -69.445655 0.004867 BFGS: 9813 09:43:43 -69.460737 0.004711 BFGS: 9814 09:43:43 -69.530243 0.011213 BFGS: 9815 09:43:43 -69.481900 0.010411 BFGS: 9816 09:43:43 -69.412746 0.005207 BFGS: 9817 09:43:43 -69.437569 0.004950 BFGS: 9818 09:43:43 -69.506937 0.010826 BFGS: 9819 09:43:43 -69.460704 0.004711 BFGS: 9820 09:43:43 -69.475060 0.010298 BFGS: 9821 09:43:43 -69.465152 0.010135 BFGS: 9822 09:43:44 -69.396122 0.005379 BFGS: 9823 09:43:44 -69.422077 0.005110 BFGS: 9824 09:43:44 -69.491345 0.010568 BFGS: 9825 09:43:44 -69.446277 0.004860 BFGS: 9826 09:43:44 -69.460963 0.010065 BFGS: 9827 09:43:44 -69.451442 0.004807 BFGS: 9828 09:43:44 -69.454799 0.004773 BFGS: 9829 09:43:44 -69.524408 0.011117 BFGS: 9830 09:43:44 -69.476411 0.010321 BFGS: 9831 09:43:44 -69.407158 0.005264 BFGS: 9832 09:43:44 -69.432408 0.005003 BFGS: 9833 09:43:44 -69.501880 0.010743 BFGS: 9834 09:43:44 -69.455940 0.004761 BFGS: 9835 09:43:44 -69.470435 0.010222 BFGS: 9836 09:43:44 -69.460884 0.004710 BFGS: 9837 09:43:44 -69.463775 0.010112 BFGS: 9838 09:43:44 -69.461592 0.010076 BFGS: 9839 09:43:44 -69.392639 0.005415 BFGS: 9840 09:43:44 -69.418809 0.005144 BFGS: 9841 09:43:44 -69.487980 0.010512 BFGS: 9842 09:43:44 -69.443205 0.004892 BFGS: 9843 09:43:44 -69.458316 0.004736 BFGS: 9844 09:43:44 -69.527682 0.011171 BFGS: 9845 09:43:44 -69.479605 0.010374 BFGS: 9846 09:43:44 -69.410584 0.005229 BFGS: 9847 09:43:45 -69.435511 0.004971 BFGS: 9848 09:43:45 -69.504753 0.010790 BFGS: 9849 09:43:45 -69.458748 0.004732 BFGS: 9850 09:43:45 -69.473126 0.010267 BFGS: 9851 09:43:45 -69.463233 0.010103 BFGS: 9852 09:43:45 -69.394329 0.005397 BFGS: 9853 09:43:45 -69.420361 0.005128 BFGS: 9854 09:43:45 -69.489498 0.010537 BFGS: 9855 09:43:45 -69.444635 0.004877 BFGS: 9856 09:43:45 -69.459706 0.004722 BFGS: 9857 09:43:45 -69.529045 0.011193 BFGS: 9858 09:43:45 -69.480888 0.010395 BFGS: 9859 09:43:45 -69.411899 0.005216 BFGS: 9860 09:43:45 -69.436722 0.004959 BFGS: 9861 09:43:45 -69.505929 0.010810 BFGS: 9862 09:43:45 -69.459861 0.004720 BFGS: 9863 09:43:45 -69.474204 0.010284 BFGS: 9864 09:43:45 -69.464317 0.010121 BFGS: 9865 09:43:45 -69.395446 0.005386 BFGS: 9866 09:43:45 -69.421387 0.005117 BFGS: 9867 09:43:45 -69.490495 0.010554 BFGS: 9868 09:43:45 -69.445579 0.004867 BFGS: 9869 09:43:45 -69.460621 0.004712 BFGS: 9870 09:43:45 -69.529936 0.011208 BFGS: 9871 09:43:45 -69.481731 0.010409 BFGS: 9872 09:43:45 -69.412770 0.005206 BFGS: 9873 09:43:45 -69.437521 0.004950 BFGS: 9874 09:43:46 -69.506700 0.010822 BFGS: 9875 09:43:46 -69.460594 0.004712 BFGS: 9876 09:43:46 -69.474913 0.010296 BFGS: 9877 09:43:46 -69.465030 0.010133 BFGS: 9878 09:43:46 -69.396191 0.005378 BFGS: 9879 09:43:46 -69.422068 0.005110 BFGS: 9880 09:43:46 -69.491146 0.010565 BFGS: 9881 09:43:46 -69.446201 0.004861 BFGS: 9882 09:43:46 -69.461222 0.004706 BFGS: 9883 09:43:46 -69.530515 0.011218 BFGS: 9884 09:43:46 -69.482282 0.010418 BFGS: 9885 09:43:46 -69.413347 0.005200 BFGS: 9886 09:43:46 -69.438048 0.004945 BFGS: 9887 09:43:46 -69.507198 0.010831 BFGS: 9888 09:43:46 -69.461074 0.004707 BFGS: 9889 09:43:46 -69.475374 0.010304 BFGS: 9890 09:43:46 -69.465496 0.010140 BFGS: 9891 09:43:46 -69.396683 0.005373 BFGS: 9892 09:43:46 -69.422515 0.005105 BFGS: 9893 09:43:46 -69.491568 0.010572 BFGS: 9894 09:43:46 -69.446608 0.004857 BFGS: 9895 09:43:46 -69.461239 0.010070 BFGS: 9896 09:43:46 -69.451746 0.004804 BFGS: 9897 09:43:46 -69.455090 0.004770 BFGS: 9898 09:43:46 -69.524479 0.011118 BFGS: 9899 09:43:46 -69.476609 0.010324 BFGS: 9900 09:43:47 -69.407573 0.005259 BFGS: 9901 09:43:47 -69.432713 0.004999 BFGS: 9902 09:43:47 -69.501969 0.010744 BFGS: 9903 09:43:47 -69.456149 0.004758 BFGS: 9904 09:43:47 -69.470592 0.010225 BFGS: 9905 09:43:47 -69.461071 0.004708 BFGS: 9906 09:43:47 -69.463948 0.010115 BFGS: 9907 09:43:47 -69.461773 0.010079 BFGS: 9908 09:43:47 -69.393042 0.005411 BFGS: 9909 09:43:47 -69.419098 0.005140 BFGS: 9910 09:43:47 -69.488054 0.010514 BFGS: 9911 09:43:47 -69.443396 0.004890 BFGS: 9912 09:43:47 -69.458456 0.004734 BFGS: 9913 09:43:47 -69.527610 0.011170 BFGS: 9914 09:43:47 -69.479666 0.010374 BFGS: 9915 09:43:47 -69.410861 0.005226 BFGS: 9916 09:43:47 -69.435689 0.004969 BFGS: 9917 09:43:47 -69.504716 0.010790 BFGS: 9918 09:43:47 -69.458839 0.004730 BFGS: 9919 09:43:47 -69.473168 0.010267 BFGS: 9920 09:43:47 -69.463305 0.010104 BFGS: 9921 09:43:47 -69.394620 0.005394 BFGS: 9922 09:43:47 -69.420548 0.005125 BFGS: 9923 09:43:47 -69.489470 0.010537 BFGS: 9924 09:43:47 -69.444732 0.004876 BFGS: 9925 09:43:47 -69.459753 0.004721 BFGS: 9926 09:43:47 -69.528880 0.011191 BFGS: 9927 09:43:47 -69.480864 0.010394 BFGS: 9928 09:43:47 -69.412090 0.005213 BFGS: 9929 09:43:47 -69.436820 0.004957 BFGS: 9930 09:43:47 -69.505815 0.010808 BFGS: 9931 09:43:47 -69.459879 0.004719 BFGS: 9932 09:43:47 -69.474176 0.010284 BFGS: 9933 09:43:47 -69.464318 0.010121 BFGS: 9934 09:43:47 -69.395663 0.005383 BFGS: 9935 09:43:47 -69.421506 0.005115 BFGS: 9936 09:43:47 -69.490400 0.010552 BFGS: 9937 09:43:47 -69.445613 0.004867 BFGS: 9938 09:43:48 -69.460607 0.004712 BFGS: 9939 09:43:48 -69.529714 0.011205 BFGS: 9940 09:43:48 -69.481651 0.010407 BFGS: 9941 09:43:48 -69.412904 0.005204 BFGS: 9942 09:43:48 -69.437567 0.004949 BFGS: 9943 09:43:48 -69.506534 0.010820 BFGS: 9944 09:43:48 -69.460564 0.004712 BFGS: 9945 09:43:48 -69.474838 0.010295 BFGS: 9946 09:43:48 -69.464985 0.010132 BFGS: 9947 09:43:48 -69.396361 0.005376 BFGS: 9948 09:43:48 -69.422143 0.005109 BFGS: 9949 09:43:48 -69.491007 0.010562 BFGS: 9950 09:43:48 -69.446194 0.004860 BFGS: 9951 09:43:48 -69.461169 0.004706 BFGS: 9952 09:43:48 -69.530250 0.011213 BFGS: 9953 09:43:48 -69.482165 0.010416 BFGS: 9954 09:43:48 -69.413444 0.005199 BFGS: 9955 09:43:48 -69.438060 0.004944 BFGS: 9956 09:43:48 -69.506999 0.010827 BFGS: 9957 09:43:48 -69.461012 0.004708 BFGS: 9958 09:43:48 -69.475269 0.010302 BFGS: 9959 09:43:48 -69.465420 0.010139 BFGS: 9960 09:43:48 -69.396828 0.005371 BFGS: 9961 09:43:48 -69.422566 0.005104 BFGS: 9962 09:43:48 -69.491403 0.010569 BFGS: 9963 09:43:48 -69.446578 0.004856 BFGS: 9964 09:43:48 -69.461162 0.010069 BFGS: 9965 09:43:48 -69.451700 0.004804 BFGS: 9966 09:43:48 -69.455032 0.004770 BFGS: 9967 09:43:48 -69.524226 0.011114 BFGS: 9968 09:43:48 -69.476491 0.010322 BFGS: 9969 09:43:48 -69.407660 0.005257 BFGS: 9970 09:43:48 -69.432718 0.004999 BFGS: 9971 09:43:48 -69.501770 0.010741 BFGS: 9972 09:43:48 -69.456082 0.004759 BFGS: 9973 09:43:48 -69.470483 0.010223 BFGS: 9974 09:43:48 -69.460989 0.004708 BFGS: 9975 09:43:49 -69.463858 0.010113 BFGS: 9976 09:43:49 -69.461689 0.010078 BFGS: 9977 09:43:49 -69.393152 0.005409 BFGS: 9978 09:43:49 -69.419125 0.005140 BFGS: 9979 09:43:49 -69.487879 0.010511 BFGS: 9980 09:43:49 -69.443348 0.004890 BFGS: 9981 09:43:49 -69.458365 0.004735 BFGS: 9982 09:43:49 -69.527313 0.011165 BFGS: 9983 09:43:49 -69.479515 0.010372 BFGS: 9984 09:43:49 -69.410920 0.005225 BFGS: 9985 09:43:49 -69.435666 0.004969 BFGS: 9986 09:43:49 -69.504485 0.010786 BFGS: 9987 09:43:49 -69.458746 0.004731 BFGS: 9988 09:43:49 -69.473033 0.010265 BFGS: 9989 09:43:49 -69.463198 0.010102 BFGS: 9990 09:43:49 -69.394725 0.005392 BFGS: 9991 09:43:49 -69.420564 0.005124 BFGS: 9992 09:43:49 -69.489277 0.010534 BFGS: 9993 09:43:49 -69.444672 0.004876 BFGS: 9994 09:43:49 -69.459649 0.004722 BFGS: 9995 09:43:49 -69.528572 0.011186 BFGS: 9996 09:43:49 -69.480701 0.010391 BFGS: 9997 09:43:49 -69.412136 0.005212 BFGS: 9998 09:43:49 -69.436786 0.004957 BFGS: 9999 09:43:49 -69.505574 0.010804 BFGS: 10000 09:43:49 -69.459776 0.004720 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00014773928737926896 eV/Angstrom Maximum stress component: 6.930267339352797e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.28246202e-04 0.00000000e+00 7.50290087e-01] [9.99871754e-01 1.00000000e+00 2.49709913e-01] [5.00128246e-01 5.00000000e-01 7.50290087e-01] [4.99871754e-01 5.00000000e-01 2.49709913e-01] [4.99868251e-01 4.14887310e-18 2.49770858e-01] [5.00131749e-01 1.00000000e+00 7.50229142e-01] [9.99868251e-01 5.00000000e-01 2.49770858e-01] [1.31749000e-04 5.00000000e-01 7.50229142e-01] [2.50135330e-01 7.49971693e-01 2.50266234e-01] [7.49864670e-01 7.49971693e-01 7.49733766e-01] [7.50135330e-01 2.49971693e-01 2.50266234e-01] [2.49864670e-01 2.49971693e-01 7.49733766e-01] [7.49864670e-01 2.50028307e-01 7.49733766e-01] [2.50135330e-01 2.50028307e-01 2.50266234e-01] [2.49864670e-01 7.50028307e-01 7.49733766e-01] [7.50135330e-01 7.50028307e-01 2.50266234e-01]] cellpar = Cell([[22.253521863497806, 4.103707315114055e-15, -2.8727809152425734], [1.1030063168116546e-15, 13.062305280308667, 1.3532438579782377e-14], [-6.197953980589058, 3.5367910125667746e-15, 11.536527248946514]]) forces = [[-3.77728335e-05 -7.34869164e-20 -1.47739287e-04] [ 3.77728335e-05 7.34869164e-20 1.47739287e-04] [-3.77728335e-05 -7.34869164e-20 -1.47739287e-04] [ 3.77728335e-05 7.34869164e-20 1.47739287e-04] [ 1.29632418e-04 3.12550168e-20 1.27663211e-07] [-1.29632418e-04 -3.12550168e-20 -1.27663211e-07] [ 1.29632418e-04 3.12550168e-20 1.27663211e-07] [-1.29632418e-04 -3.12550168e-20 -1.27663211e-07] [-9.69838488e-05 4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 4.86492217e-05 1.45918550e-04] [-9.69838488e-05 4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 4.86492217e-05 1.45918550e-04] [ 9.69838488e-05 -4.86492217e-05 1.45918550e-04] [-9.69838488e-05 -4.86492217e-05 -1.45918550e-04] [ 9.69838488e-05 -4.86492217e-05 1.45918550e-04] [-9.69838488e-05 -4.86492217e-05 -1.45918550e-04]] stress = [ 4.18789055e-05 4.45653740e-05 6.93026734e-05 -2.12364113e-20 -5.13393190e-06 1.01031688e-20] energy per atom = -4.34123602730465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_mC2_12_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.