element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 -23.861816 2.687242 BFGS: 1 15:35:19 -24.315261 0.488786 BFGS: 2 15:35:19 -24.334899 0.086373 BFGS: 3 15:35:19 -24.335739 0.099773 BFGS: 4 15:35:19 -24.336141 0.104737 BFGS: 5 15:35:19 -24.340124 0.173709 BFGS: 6 15:35:19 -24.346435 0.261616 BFGS: 7 15:35:19 -24.353154 0.316016 BFGS: 8 15:35:19 -24.360382 0.339987 BFGS: 9 15:35:19 -24.367877 0.344699 BFGS: 10 15:35:19 -24.375389 0.336305 BFGS: 11 15:35:19 -24.382701 0.319044 BFGS: 12 15:35:19 -24.389644 0.296097 BFGS: 13 15:35:19 -24.396108 0.269828 BFGS: 14 15:35:19 -24.402037 0.241924 BFGS: 15 15:35:19 -24.407413 0.215005 BFGS: 16 15:35:19 -24.412244 0.193256 BFGS: 17 15:35:19 -24.416554 0.172550 BFGS: 18 15:35:19 -24.420377 0.153169 BFGS: 19 15:35:19 -24.423751 0.135298 BFGS: 20 15:35:19 -24.426717 0.119063 BFGS: 21 15:35:19 -24.429314 0.104562 BFGS: 22 15:35:19 -24.431584 0.091876 BFGS: 23 15:35:19 -24.433569 0.081074 BFGS: 24 15:35:20 -24.435310 0.072204 BFGS: 25 15:35:20 -24.436849 0.065268 BFGS: 26 15:35:20 -24.438229 0.060190 BFGS: 27 15:35:20 -24.439495 0.056793 BFGS: 28 15:35:20 -24.440688 0.054802 BFGS: 29 15:35:20 -24.441851 0.056065 BFGS: 30 15:35:20 -24.443021 0.063958 BFGS: 31 15:35:20 -24.444228 0.070521 BFGS: 32 15:35:20 -24.445497 0.075845 BFGS: 33 15:35:20 -24.446844 0.080025 BFGS: 34 15:35:20 -24.448280 0.083164 BFGS: 35 15:35:20 -24.449807 0.085370 BFGS: 36 15:35:20 -24.451428 0.086750 BFGS: 37 15:35:20 -24.453140 0.087413 BFGS: 38 15:35:20 -24.454937 0.087460 BFGS: 39 15:35:20 -24.456813 0.086987 BFGS: 40 15:35:20 -24.458760 0.086082 BFGS: 41 15:35:20 -24.460769 0.084820 BFGS: 42 15:35:20 -24.462831 0.083265 BFGS: 43 15:35:20 -24.464936 0.081471 BFGS: 44 15:35:20 -24.467074 0.079479 BFGS: 45 15:35:20 -24.469234 0.077321 BFGS: 46 15:35:20 -24.471405 0.075021 BFGS: 47 15:35:20 -24.473577 0.072594 BFGS: 48 15:35:20 -24.475740 0.070051 BFGS: 49 15:35:20 -24.477883 0.067401 BFGS: 50 15:35:20 -24.479999 0.064649 BFGS: 51 15:35:20 -24.482078 0.061801 BFGS: 52 15:35:20 -24.484113 0.058862 BFGS: 53 15:35:20 -24.486098 0.055838 BFGS: 54 15:35:20 -24.488026 0.052737 BFGS: 55 15:35:20 -24.489893 0.049565 BFGS: 56 15:35:20 -24.491694 0.046332 BFGS: 57 15:35:20 -24.493425 0.043046 BFGS: 58 15:35:20 -24.495084 0.039716 BFGS: 59 15:35:20 -24.496669 0.036352 BFGS: 60 15:35:20 -24.498178 0.032961 BFGS: 61 15:35:20 -24.499609 0.030295 BFGS: 62 15:35:20 -24.500961 0.028921 BFGS: 63 15:35:20 -24.502234 0.027591 BFGS: 64 15:35:20 -24.503428 0.026315 BFGS: 65 15:35:21 -24.504543 0.025101 BFGS: 66 15:35:21 -24.505579 0.023958 BFGS: 67 15:35:21 -24.506537 0.022896 BFGS: 68 15:35:21 -24.507418 0.021923 BFGS: 69 15:35:21 -24.508222 0.021050 BFGS: 70 15:35:21 -24.508952 0.020285 BFGS: 71 15:35:21 -24.509608 0.019635 BFGS: 72 15:35:21 -24.510192 0.019107 BFGS: 73 15:35:21 -24.510707 0.018703 BFGS: 74 15:35:21 -24.511154 0.018422 BFGS: 75 15:35:21 -24.511537 0.018262 BFGS: 76 15:35:21 -24.511858 0.018643 BFGS: 77 15:35:21 -24.512121 0.021329 BFGS: 78 15:35:21 -24.512330 0.023883 BFGS: 79 15:35:21 -24.512492 0.026278 BFGS: 80 15:35:21 -24.512613 0.028472 BFGS: 81 15:35:21 -24.512704 0.030407 BFGS: 82 15:35:21 -24.512778 0.032019 BFGS: 83 15:35:21 -24.512852 0.033288 BFGS: 84 15:35:21 -24.512939 0.034258 BFGS: 85 15:35:21 -24.513044 0.034974 BFGS: 86 15:35:21 -24.513169 0.035483 BFGS: 87 15:35:21 -24.513311 0.035795 BFGS: 88 15:35:21 -24.513469 0.035950 BFGS: 89 15:35:21 -24.513640 0.035921 BFGS: 90 15:35:21 -24.513823 0.035789 BFGS: 91 15:35:21 -24.514014 0.035438 BFGS: 92 15:35:21 -24.514213 0.035131 BFGS: 93 15:35:21 -24.514417 0.034377 BFGS: 94 15:35:21 -24.514623 0.034257 BFGS: 95 15:35:21 -24.514833 0.032498 BFGS: 96 15:35:21 -24.515036 0.034103 BFGS: 97 15:35:21 -24.515248 0.029610 BFGS: 98 15:35:21 -24.515440 0.033062 BFGS: 99 15:35:21 -24.515641 0.030786 BFGS: 100 15:35:21 -24.515830 0.031298 BFGS: 101 15:35:21 -24.516017 0.030401 BFGS: 102 15:35:21 -24.516197 0.030153 BFGS: 103 15:35:21 -24.516372 0.029485 BFGS: 104 15:35:21 -24.516541 0.029028 BFGS: 105 15:35:21 -24.516703 0.028385 BFGS: 106 15:35:21 -24.516859 0.027849 BFGS: 107 15:35:21 -24.517010 0.027193 BFGS: 108 15:35:21 -24.517154 0.026625 BFGS: 109 15:35:21 -24.517292 0.025946 BFGS: 110 15:35:21 -24.517424 0.025377 BFGS: 111 15:35:21 -24.517551 0.024662 BFGS: 112 15:35:21 -24.517672 0.024137 BFGS: 113 15:35:21 -24.517789 0.023327 BFGS: 114 15:35:21 -24.517900 0.022977 BFGS: 115 15:35:21 -24.518008 0.021838 BFGS: 116 15:35:21 -24.518110 0.022171 BFGS: 117 15:35:21 -24.518211 0.019734 BFGS: 118 15:35:21 -24.518301 0.022336 BFGS: 119 15:35:21 -24.518397 0.018777 BFGS: 120 15:35:21 -24.518481 0.020878 BFGS: 121 15:35:21 -24.518568 0.019582 BFGS: 122 15:35:21 -24.518648 0.020040 BFGS: 123 15:35:21 -24.518728 0.019484 BFGS: 124 15:35:21 -24.518804 0.019495 BFGS: 125 15:35:21 -24.518878 0.019079 BFGS: 126 15:35:21 -24.518950 0.018934 BFGS: 127 15:35:21 -24.519021 0.018524 BFGS: 128 15:35:21 -24.519089 0.018353 BFGS: 129 15:35:21 -24.519156 0.018217 BFGS: 130 15:35:21 -24.519221 0.018261 BFGS: 131 15:35:21 -24.519285 0.018025 BFGS: 132 15:35:21 -24.519347 0.018078 BFGS: 133 15:35:21 -24.519408 0.017673 BFGS: 134 15:35:21 -24.519468 0.017881 BFGS: 135 15:35:21 -24.519528 0.017085 BFGS: 136 15:35:21 -24.519584 0.017891 BFGS: 137 15:35:21 -24.519643 0.016176 BFGS: 138 15:35:21 -24.519696 0.018162 BFGS: 139 15:35:21 -24.519753 0.016427 BFGS: 140 15:35:21 -24.519806 0.017723 BFGS: 141 15:35:21 -24.519860 0.016986 BFGS: 142 15:35:21 -24.519911 0.017450 BFGS: 143 15:35:21 -24.519963 0.017071 BFGS: 144 15:35:21 -24.520014 0.017206 BFGS: 145 15:35:21 -24.520064 0.016889 BFGS: 146 15:35:21 -24.520113 0.016878 BFGS: 147 15:35:22 -24.520162 0.016536 BFGS: 148 15:35:22 -24.520209 0.016459 BFGS: 149 15:35:22 -24.520257 0.016053 BFGS: 150 15:35:22 -24.520303 0.015990 BFGS: 151 15:35:22 -24.520349 0.015618 BFGS: 152 15:35:22 -24.520394 0.015885 BFGS: 153 15:35:22 -24.520438 0.015295 BFGS: 154 15:35:22 -24.520482 0.014566 BFGS: 155 15:35:22 -24.520523 0.014460 BFGS: 156 15:35:22 -24.520565 0.013810 BFGS: 157 15:35:22 -24.520604 0.014143 BFGS: 158 15:35:22 -24.520645 0.012700 BFGS: 159 15:35:22 -24.520682 0.014441 BFGS: 160 15:35:22 -24.520721 0.012507 BFGS: 161 15:35:22 -24.520756 0.013943 BFGS: 162 15:35:22 -24.520793 0.013255 BFGS: 163 15:35:22 -24.520827 0.013672 BFGS: 164 15:35:22 -24.520862 0.013407 BFGS: 165 15:35:22 -24.520895 0.013509 BFGS: 166 15:35:22 -24.520928 0.013308 BFGS: 167 15:35:22 -24.520960 0.013287 BFGS: 168 15:35:22 -24.520992 0.013069 BFGS: 169 15:35:22 -24.521022 0.012989 BFGS: 170 15:35:22 -24.521053 0.012728 BFGS: 171 15:35:22 -24.521082 0.012676 BFGS: 172 15:35:22 -24.521111 0.012422 BFGS: 173 15:35:22 -24.521139 0.012481 BFGS: 174 15:35:22 -24.521167 0.012047 BFGS: 175 15:35:22 -24.521193 0.012370 BFGS: 176 15:35:22 -24.521220 0.011422 BFGS: 177 15:35:22 -24.521245 0.012663 BFGS: 178 15:35:22 -24.521272 0.010929 BFGS: 179 15:35:22 -24.521295 0.012718 BFGS: 180 15:35:22 -24.521320 0.011914 BFGS: 181 15:35:22 -24.521343 0.012589 BFGS: 182 15:35:22 -24.521366 0.012334 BFGS: 183 15:35:22 -24.521388 0.012587 BFGS: 184 15:35:22 -24.521411 0.012424 BFGS: 185 15:35:22 -24.521432 0.012512 BFGS: 186 15:35:22 -24.521453 0.012324 BFGS: 187 15:35:22 -24.521474 0.012336 BFGS: 188 15:35:22 -24.521495 0.012082 BFGS: 189 15:35:22 -24.521515 0.012084 BFGS: 190 15:35:22 -24.521534 0.011719 BFGS: 191 15:35:22 -24.521553 0.011846 BFGS: 192 15:35:22 -24.521572 0.011227 BFGS: 193 15:35:22 -24.521590 0.011809 BFGS: 194 15:35:22 -24.521609 0.010501 BFGS: 195 15:35:22 -24.521626 0.011910 BFGS: 196 15:35:22 -24.521644 0.010566 BFGS: 197 15:35:22 -24.521660 0.011675 BFGS: 198 15:35:22 -24.521676 0.011103 BFGS: 199 15:35:22 -24.521692 0.011518 BFGS: 200 15:35:22 -24.521708 0.011221 BFGS: 201 15:35:22 -24.521724 0.011370 BFGS: 202 15:35:22 -24.521739 0.011101 BFGS: 203 15:35:22 -24.521754 0.011144 BFGS: 204 15:35:22 -24.521768 0.010822 BFGS: 205 15:35:22 -24.521782 0.010856 BFGS: 206 15:35:22 -24.521796 0.010410 BFGS: 207 15:35:22 -24.521810 0.010580 BFGS: 208 15:35:22 -24.521824 0.009837 BFGS: 209 15:35:22 -24.521836 0.010507 BFGS: 210 15:35:22 -24.521850 0.009212 BFGS: 211 15:35:22 -24.521861 0.010553 BFGS: 212 15:35:22 -24.521874 0.009588 BFGS: 213 15:35:22 -24.521886 0.010297 BFGS: 214 15:35:22 -24.521897 0.009839 BFGS: 215 15:35:22 -24.521909 0.010119 BFGS: 216 15:35:22 -24.521920 0.009789 BFGS: 217 15:35:22 -24.521931 0.009907 BFGS: 218 15:35:22 -24.521942 0.009554 BFGS: 219 15:35:22 -24.521952 0.009643 BFGS: 220 15:35:22 -24.521963 0.009177 BFGS: 221 15:35:22 -24.521973 0.009395 BFGS: 222 15:35:22 -24.521983 0.008654 BFGS: 223 15:35:22 -24.521992 0.009328 BFGS: 224 15:35:22 -24.522002 0.008159 BFGS: 225 15:35:22 -24.522011 0.009326 BFGS: 226 15:35:22 -24.522020 0.008476 BFGS: 227 15:35:22 -24.522029 0.009112 BFGS: 228 15:35:22 -24.522037 0.008661 BFGS: 229 15:35:22 -24.522046 0.008941 BFGS: 230 15:35:22 -24.522054 0.008581 BFGS: 231 15:35:22 -24.522062 0.008735 BFGS: 232 15:35:22 -24.522070 0.008327 BFGS: 233 15:35:22 -24.522078 0.008507 BFGS: 234 15:35:22 -24.522086 0.007930 BFGS: 235 15:35:22 -24.522093 0.008364 BFGS: 236 15:35:22 -24.522100 0.007440 BFGS: 237 15:35:22 -24.522107 0.008395 BFGS: 238 15:35:22 -24.522114 0.007423 BFGS: 239 15:35:22 -24.522121 0.008253 BFGS: 240 15:35:22 -24.522128 0.007685 BFGS: 241 15:35:22 -24.522134 0.008093 BFGS: 242 15:35:22 -24.522141 0.007695 BFGS: 243 15:35:22 -24.522147 0.007921 BFGS: 244 15:35:22 -24.522153 0.007506 BFGS: 245 15:35:22 -24.522159 0.007728 BFGS: 246 15:35:22 -24.522165 0.007169 BFGS: 247 15:35:22 -24.522170 0.007601 BFGS: 248 15:35:22 -24.522176 0.006756 BFGS: 249 15:35:22 -24.522181 0.007614 BFGS: 250 15:35:22 -24.522187 0.006733 BFGS: 251 15:35:22 -24.522192 0.007500 BFGS: 252 15:35:22 -24.522197 0.006944 BFGS: 253 15:35:22 -24.522202 0.007354 BFGS: 254 15:35:22 -24.522207 0.006934 BFGS: 255 15:35:22 -24.522211 0.007192 BFGS: 256 15:35:22 -24.522216 0.006735 BFGS: 257 15:35:22 -24.522221 0.007028 BFGS: 258 15:35:22 -24.522225 0.006403 BFGS: 259 15:35:22 -24.522229 0.006956 BFGS: 260 15:35:22 -24.522234 0.006105 BFGS: 261 15:35:22 -24.522238 0.006941 BFGS: 262 15:35:22 -24.522242 0.006236 BFGS: 263 15:35:22 -24.522246 0.006810 BFGS: 264 15:35:22 -24.522250 0.006329 BFGS: 265 15:35:22 -24.522254 0.006665 BFGS: 266 15:35:22 -24.522257 0.006218 BFGS: 267 15:35:22 -24.522261 0.006508 BFGS: 268 15:35:22 -24.522265 0.005955 BFGS: 269 15:35:22 -24.522268 0.006401 BFGS: 270 15:35:22 -24.522271 0.005651 BFGS: 271 15:35:22 -24.522275 0.006383 BFGS: 272 15:35:22 -24.522278 0.005651 BFGS: 273 15:35:22 -24.522281 0.006282 BFGS: 274 15:35:22 -24.522284 0.005757 BFGS: 275 15:35:22 -24.522287 0.006145 BFGS: 276 15:35:22 -24.522290 0.005683 BFGS: 277 15:35:22 -24.522293 0.005998 BFGS: 278 15:35:22 -24.522296 0.005456 BFGS: 279 15:35:22 -24.522299 0.005892 BFGS: 280 15:35:22 -24.522301 0.005190 BFGS: 281 15:35:22 -24.522304 0.005861 BFGS: 282 15:35:22 -24.522307 0.005172 BFGS: 283 15:35:23 -24.522309 0.005768 BFGS: 284 15:35:23 -24.522311 0.005245 BFGS: 285 15:35:23 -24.522314 0.005637 BFGS: 286 15:35:23 -24.522316 0.005158 BFGS: 287 15:35:23 -24.522318 0.005502 BFGS: 288 15:35:23 -24.522321 0.004939 BFGS: 289 15:35:23 -24.522323 0.005418 BFGS: 290 15:35:23 -24.522325 0.004734 BFGS: 291 15:35:23 -24.522327 0.005378 BFGS: 292 15:35:23 -24.522329 0.004763 BFGS: 293 15:35:23 -24.522331 0.005276 BFGS: 294 15:35:23 -24.522333 0.004778 BFGS: 295 15:35:23 -24.522335 0.005150 BFGS: 296 15:35:23 -24.522337 0.004645 BFGS: 297 15:35:23 -24.522339 0.005039 BFGS: 298 15:35:23 -24.522341 0.004435 BFGS: 299 15:35:23 -24.522342 0.004987 BFGS: 300 15:35:23 -24.522344 0.004346 BFGS: 301 15:35:23 -24.522346 0.004922 BFGS: 302 15:35:23 -24.522347 0.004387 BFGS: 303 15:35:23 -24.522349 0.004811 BFGS: 304 15:35:23 -24.522350 0.004320 BFGS: 305 15:35:23 -24.522352 0.004699 BFGS: 306 15:35:23 -24.522353 0.004145 BFGS: 307 15:35:23 -24.522355 0.004630 BFGS: 308 15:35:23 -24.522356 0.004011 BFGS: 309 15:35:23 -24.522357 0.004580 BFGS: 310 15:35:23 -24.522359 0.004031 BFGS: 311 15:35:23 -24.522360 0.004485 BFGS: 312 15:35:23 -24.522361 0.003991 BFGS: 313 15:35:23 -24.522363 0.004379 BFGS: 314 15:35:23 -24.522364 0.003845 BFGS: 315 15:35:23 -24.522365 0.004307 BFGS: 316 15:35:23 -24.522366 0.003716 BFGS: 317 15:35:23 -24.522367 0.004259 BFGS: 318 15:35:23 -24.522369 0.003718 BFGS: 319 15:35:23 -24.522370 0.004172 BFGS: 320 15:35:23 -24.522371 0.003677 BFGS: 321 15:35:23 -24.522372 0.004074 BFGS: 322 15:35:23 -24.522373 0.003545 BFGS: 323 15:35:23 -24.522374 0.004009 BFGS: 324 15:35:23 -24.522375 0.003441 BFGS: 325 15:35:23 -24.522376 0.003958 BFGS: 326 15:35:23 -24.522376 0.003438 BFGS: 327 15:35:23 -24.522377 0.003873 BFGS: 328 15:35:23 -24.522378 0.003378 BFGS: 329 15:35:23 -24.522379 0.003786 BFGS: 330 15:35:23 -24.522380 0.003255 BFGS: 331 15:35:23 -24.522381 0.003732 BFGS: 332 15:35:23 -24.522382 0.003190 BFGS: 333 15:35:23 -24.522382 0.003674 BFGS: 334 15:35:23 -24.522383 0.003174 BFGS: 335 15:35:23 -24.522384 0.003590 BFGS: 336 15:35:23 -24.522385 0.003090 BFGS: 337 15:35:23 -24.522385 0.003520 BFGS: 338 15:35:23 -24.522386 0.002989 BFGS: 339 15:35:23 -24.522387 0.003472 BFGS: 340 15:35:23 -24.522387 0.002962 BFGS: 341 15:35:23 -24.522388 0.003402 BFGS: 342 15:35:23 -24.522388 0.002913 BFGS: 343 15:35:23 -24.522389 0.003328 BFGS: 344 15:35:23 -24.522390 0.002817 BFGS: 345 15:35:23 -24.522390 0.003276 BFGS: 346 15:35:23 -24.522391 0.002766 BFGS: 347 15:35:23 -24.522391 0.003218 BFGS: 348 15:35:23 -24.522392 0.002732 BFGS: 349 15:35:23 -24.522392 0.003147 BFGS: 350 15:35:23 -24.522393 0.002651 BFGS: 351 15:35:23 -24.522393 0.003093 BFGS: 352 15:35:23 -24.522394 0.002590 BFGS: 353 15:35:23 -24.522394 0.003041 BFGS: 354 15:35:23 -24.522395 0.002558 BFGS: 355 15:35:23 -24.522395 0.002975 BFGS: 356 15:35:23 -24.522396 0.002488 BFGS: 357 15:35:23 -24.522396 0.002921 BFGS: 358 15:35:23 -24.522397 0.002429 BFGS: 359 15:35:23 -24.522397 0.002872 BFGS: 360 15:35:23 -24.522397 0.002395 BFGS: 361 15:35:23 -24.522398 0.002810 BFGS: 362 15:35:23 -24.522398 0.002328 BFGS: 363 15:35:23 -24.522399 0.002760 BFGS: 364 15:35:23 -24.522399 0.002277 BFGS: 365 15:35:23 -24.522399 0.002711 BFGS: 366 15:35:23 -24.522400 0.002239 BFGS: 367 15:35:23 -24.522400 0.002653 BFGS: 368 15:35:23 -24.522400 0.002176 BFGS: 369 15:35:23 -24.522401 0.002608 BFGS: 370 15:35:23 -24.522401 0.002136 BFGS: 371 15:35:23 -24.522401 0.002556 BFGS: 372 15:35:23 -24.522402 0.002089 BFGS: 373 15:35:23 -24.522402 0.002506 BFGS: 374 15:35:23 -24.522402 0.002036 BFGS: 375 15:35:23 -24.522402 0.002462 BFGS: 376 15:35:23 -24.522403 0.001999 BFGS: 377 15:35:23 -24.522403 0.002410 BFGS: 378 15:35:23 -24.522403 0.001945 BFGS: 379 15:35:23 -24.522403 0.002368 BFGS: 380 15:35:23 -24.522404 0.001909 BFGS: 381 15:35:23 -24.522404 0.002320 BFGS: 382 15:35:23 -24.522404 0.001859 BFGS: 383 15:35:23 -24.522404 0.002278 BFGS: 384 15:35:23 -24.522405 0.001822 BFGS: 385 15:35:23 -24.522405 0.002232 BFGS: 386 15:35:23 -24.522405 0.001776 BFGS: 387 15:35:23 -24.522405 0.002191 BFGS: 388 15:35:23 -24.522405 0.001740 BFGS: 389 15:35:23 -24.522406 0.002146 BFGS: 390 15:35:23 -24.522406 0.001693 BFGS: 391 15:35:23 -24.522406 0.002109 BFGS: 392 15:35:23 -24.522406 0.001665 BFGS: 393 15:35:23 -24.522406 0.002061 BFGS: 394 15:35:23 -24.522406 0.001606 BFGS: 395 15:35:23 -24.522407 0.002034 BFGS: 396 15:35:23 -24.522407 0.001605 BFGS: 397 15:35:23 -24.522407 0.001970 BFGS: 398 15:35:23 -24.522407 0.001498 BFGS: 399 15:35:23 -24.522407 0.001982 BFGS: 400 15:35:23 -24.522407 0.001609 BFGS: 401 15:35:23 -24.522408 0.001836 BFGS: 402 15:35:23 -24.522408 0.001286 BFGS: 403 15:35:23 -24.522408 0.002014 BFGS: 404 15:35:23 -24.522408 0.001864 BFGS: 405 15:35:23 -24.522408 0.001627 BFGS: 406 15:35:23 -24.522408 0.001484 BFGS: 407 15:35:23 -24.522408 0.001139 BFGS: 408 15:35:23 -24.522408 0.001854 BFGS: 409 15:35:23 -24.522409 0.001453 BFGS: 410 15:35:23 -24.522409 0.001698 BFGS: 411 15:35:23 -24.522409 0.001171 BFGS: 412 15:35:23 -24.522409 0.001846 BFGS: 413 15:35:23 -24.522409 0.001682 BFGS: 414 15:35:23 -24.522409 0.001468 BFGS: 415 15:35:23 -24.522409 0.001665 BFGS: 416 15:35:23 -24.522409 0.001736 BFGS: 417 15:35:23 -24.522409 0.002623 BFGS: 418 15:35:23 -24.522410 0.001852 BFGS: 419 15:35:23 -24.522410 0.000092 BFGS: 420 15:35:23 -24.522410 0.000730 BFGS: 421 15:35:23 -24.522411 0.000692 BFGS: 422 15:35:23 -24.522411 0.000118 BFGS: 423 15:35:23 -24.522412 0.001604 BFGS: 424 15:35:23 -24.522412 0.003683 BFGS: 425 15:35:23 -24.522412 0.005962 BFGS: 426 15:35:24 -24.522413 0.004479 BFGS: 427 15:35:24 -24.522413 0.003379 BFGS: 428 15:35:24 -24.522413 0.000226 BFGS: 429 15:35:24 -24.522413 0.000225 BFGS: 430 15:35:24 -24.522413 0.000050 BFGS: 431 15:35:24 -24.522413 0.000007 BFGS: 432 15:35:24 -24.522413 0.000008 BFGS: 433 15:35:24 -24.522413 0.000002 BFGS: 434 15:35:24 -24.522413 0.000000 BFGS: 435 15:35:24 -24.522413 0.000000 Minimization converged after 435 steps. Maximum force component: 7.781363053904756e-11 eV/Angstrom Maximum stress component: 6.781535423377431e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.85590596 0.25 ] [0. 0.14409404 0.75 ] [0.5 0.35590596 0.25 ] [0.5 0.64409404 0.75 ] [0.45574051 0.42290929 0.25 ] [0.54425949 0.57709071 0.75 ] [0.54425949 0.42290929 0.25 ] [0.45574051 0.57709071 0.75 ] [0.95574051 0.92290929 0.25 ] [0.04425949 0.07709071 0.75 ] [0.04425949 0.92290929 0.25 ] [0.95574051 0.07709071 0.75 ]] cellpar = Cell([[25.681892893915364, -3.111132650952363e-36, 0.0], [1.8372871840963548e-37, 10.448028938540503, 0.0], [0.0, 0.0, 11.974488365999045]]) forces = [[-1.36835366e-48 -7.78136305e-11 0.00000000e+00] [ 1.36835366e-48 7.78136305e-11 0.00000000e+00] [-1.36835366e-48 -7.78136305e-11 0.00000000e+00] [ 1.36835366e-48 7.78136305e-11 0.00000000e+00] [-6.45541953e-12 3.89068153e-11 0.00000000e+00] [ 6.45541953e-12 -3.89068153e-11 0.00000000e+00] [ 6.45541953e-12 3.89068153e-11 0.00000000e+00] [-6.45541953e-12 -3.89068153e-11 0.00000000e+00] [-6.45541953e-12 3.89068153e-11 0.00000000e+00] [ 6.45541953e-12 -3.89068153e-11 0.00000000e+00] [ 6.45541953e-12 3.89068153e-11 0.00000000e+00] [-6.45541953e-12 -3.89068153e-11 0.00000000e+00]] stress = [-1.82696186e-14 -6.78153542e-14 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.29683114e-35] energy per atom = -2.0435344078461735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0