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 19:27:42 -23.861816 2.687242 BFGS: 1 19:27:42 -24.315261 0.488786 BFGS: 2 19:27:42 -24.334899 0.086373 BFGS: 3 19:27:42 -24.335739 0.099773 BFGS: 4 19:27:43 -24.336141 0.104737 BFGS: 5 19:27:43 -24.340124 0.173709 BFGS: 6 19:27:43 -24.346435 0.261616 BFGS: 7 19:27:43 -24.353154 0.316016 BFGS: 8 19:27:43 -24.360382 0.339987 BFGS: 9 19:27:43 -24.367877 0.344699 BFGS: 10 19:27:43 -24.375389 0.336305 BFGS: 11 19:27:43 -24.382701 0.319044 BFGS: 12 19:27:43 -24.389644 0.296097 BFGS: 13 19:27:44 -24.396108 0.269828 BFGS: 14 19:27:44 -24.402037 0.241924 BFGS: 15 19:27:44 -24.407413 0.215005 BFGS: 16 19:27:44 -24.412244 0.193256 BFGS: 17 19:27:44 -24.416554 0.172550 BFGS: 18 19:27:44 -24.420377 0.153169 BFGS: 19 19:27:44 -24.423751 0.135298 BFGS: 20 19:27:44 -24.426717 0.119063 BFGS: 21 19:27:45 -24.429314 0.104562 BFGS: 22 19:27:45 -24.431584 0.091876 BFGS: 23 19:27:45 -24.433569 0.081074 BFGS: 24 19:27:45 -24.435310 0.072204 BFGS: 25 19:27:45 -24.436849 0.065268 BFGS: 26 19:27:45 -24.438229 0.060190 BFGS: 27 19:27:45 -24.439495 0.056793 BFGS: 28 19:27:45 -24.440688 0.054802 BFGS: 29 19:27:45 -24.441851 0.056065 BFGS: 30 19:27:45 -24.443021 0.063958 BFGS: 31 19:27:46 -24.444228 0.070521 BFGS: 32 19:27:46 -24.445497 0.075845 BFGS: 33 19:27:46 -24.446844 0.080025 BFGS: 34 19:27:46 -24.448280 0.083164 BFGS: 35 19:27:46 -24.449807 0.085370 BFGS: 36 19:27:46 -24.451428 0.086750 BFGS: 37 19:27:46 -24.453140 0.087413 BFGS: 38 19:27:47 -24.454937 0.087460 BFGS: 39 19:27:47 -24.456813 0.086987 BFGS: 40 19:27:47 -24.458760 0.086082 BFGS: 41 19:27:47 -24.460769 0.084820 BFGS: 42 19:27:47 -24.462831 0.083265 BFGS: 43 19:27:47 -24.464936 0.081471 BFGS: 44 19:27:47 -24.467074 0.079479 BFGS: 45 19:27:48 -24.469234 0.077321 BFGS: 46 19:27:48 -24.471405 0.075021 BFGS: 47 19:27:48 -24.473577 0.072594 BFGS: 48 19:27:48 -24.475740 0.070051 BFGS: 49 19:27:48 -24.477883 0.067401 BFGS: 50 19:27:48 -24.479999 0.064649 BFGS: 51 19:27:48 -24.482078 0.061801 BFGS: 52 19:27:48 -24.484113 0.058862 BFGS: 53 19:27:49 -24.486098 0.055838 BFGS: 54 19:27:49 -24.488026 0.052737 BFGS: 55 19:27:49 -24.489893 0.049565 BFGS: 56 19:27:49 -24.491694 0.046332 BFGS: 57 19:27:49 -24.493425 0.043046 BFGS: 58 19:27:49 -24.495084 0.039716 BFGS: 59 19:27:49 -24.496669 0.036352 BFGS: 60 19:27:50 -24.498178 0.032961 BFGS: 61 19:27:50 -24.499609 0.030295 BFGS: 62 19:27:50 -24.500961 0.028921 BFGS: 63 19:27:50 -24.502234 0.027591 BFGS: 64 19:27:50 -24.503428 0.026315 BFGS: 65 19:27:50 -24.504543 0.025101 BFGS: 66 19:27:50 -24.505579 0.023958 BFGS: 67 19:27:50 -24.506537 0.022896 BFGS: 68 19:27:50 -24.507418 0.021923 BFGS: 69 19:27:51 -24.508222 0.021050 BFGS: 70 19:27:51 -24.508952 0.020285 BFGS: 71 19:27:51 -24.509608 0.019635 BFGS: 72 19:27:51 -24.510192 0.019107 BFGS: 73 19:27:51 -24.510707 0.018703 BFGS: 74 19:27:51 -24.511154 0.018422 BFGS: 75 19:27:51 -24.511537 0.018262 BFGS: 76 19:27:51 -24.511858 0.018643 BFGS: 77 19:27:52 -24.512121 0.021329 BFGS: 78 19:27:52 -24.512330 0.023883 BFGS: 79 19:27:52 -24.512492 0.026278 BFGS: 80 19:27:52 -24.512613 0.028472 BFGS: 81 19:27:52 -24.512704 0.030407 BFGS: 82 19:27:52 -24.512778 0.032019 BFGS: 83 19:27:52 -24.512852 0.033288 BFGS: 84 19:27:52 -24.512939 0.034258 BFGS: 85 19:27:52 -24.513044 0.034974 BFGS: 86 19:27:52 -24.513169 0.035483 BFGS: 87 19:27:53 -24.513311 0.035795 BFGS: 88 19:27:53 -24.513469 0.035950 BFGS: 89 19:27:53 -24.513640 0.035921 BFGS: 90 19:27:53 -24.513823 0.035789 BFGS: 91 19:27:53 -24.514014 0.035438 BFGS: 92 19:27:53 -24.514213 0.035131 BFGS: 93 19:27:53 -24.514417 0.034377 BFGS: 94 19:27:54 -24.514623 0.034257 BFGS: 95 19:27:54 -24.514833 0.032498 BFGS: 96 19:27:54 -24.515036 0.034102 BFGS: 97 19:27:54 -24.515248 0.029610 BFGS: 98 19:27:54 -24.515440 0.033062 BFGS: 99 19:27:54 -24.515641 0.030786 BFGS: 100 19:27:54 -24.515830 0.031298 BFGS: 101 19:27:54 -24.516017 0.030401 BFGS: 102 19:27:54 -24.516197 0.030153 BFGS: 103 19:27:55 -24.516372 0.029485 BFGS: 104 19:27:55 -24.516541 0.029028 BFGS: 105 19:27:55 -24.516703 0.028385 BFGS: 106 19:27:55 -24.516859 0.027849 BFGS: 107 19:27:55 -24.517010 0.027193 BFGS: 108 19:27:55 -24.517154 0.026625 BFGS: 109 19:27:55 -24.517292 0.025946 BFGS: 110 19:27:55 -24.517424 0.025377 BFGS: 111 19:27:55 -24.517551 0.024662 BFGS: 112 19:27:56 -24.517672 0.024137 BFGS: 113 19:27:56 -24.517789 0.023327 BFGS: 114 19:27:56 -24.517900 0.022977 BFGS: 115 19:27:56 -24.518008 0.021838 BFGS: 116 19:27:56 -24.518110 0.022171 BFGS: 117 19:27:56 -24.518211 0.019734 BFGS: 118 19:27:56 -24.518301 0.022336 BFGS: 119 19:27:57 -24.518397 0.018777 BFGS: 120 19:27:57 -24.518481 0.020878 BFGS: 121 19:27:57 -24.518568 0.019582 BFGS: 122 19:27:57 -24.518648 0.020040 BFGS: 123 19:27:57 -24.518728 0.019484 BFGS: 124 19:27:57 -24.518804 0.019495 BFGS: 125 19:27:57 -24.518878 0.019079 BFGS: 126 19:27:57 -24.518950 0.018934 BFGS: 127 19:27:58 -24.519021 0.018524 BFGS: 128 19:27:58 -24.519089 0.018353 BFGS: 129 19:27:58 -24.519156 0.018217 BFGS: 130 19:27:58 -24.519221 0.018261 BFGS: 131 19:27:58 -24.519285 0.018025 BFGS: 132 19:27:58 -24.519347 0.018078 BFGS: 133 19:27:58 -24.519408 0.017673 BFGS: 134 19:27:58 -24.519468 0.017881 BFGS: 135 19:27:59 -24.519528 0.017085 BFGS: 136 19:27:59 -24.519584 0.017891 BFGS: 137 19:27:59 -24.519643 0.016176 BFGS: 138 19:27:59 -24.519696 0.018162 BFGS: 139 19:27:59 -24.519753 0.016427 BFGS: 140 19:27:59 -24.519806 0.017723 BFGS: 141 19:27:59 -24.519860 0.016986 BFGS: 142 19:27:59 -24.519911 0.017450 BFGS: 143 19:27:59 -24.519963 0.017071 BFGS: 144 19:28:00 -24.520014 0.017206 BFGS: 145 19:28:00 -24.520064 0.016889 BFGS: 146 19:28:00 -24.520113 0.016878 BFGS: 147 19:28:00 -24.520162 0.016536 BFGS: 148 19:28:00 -24.520209 0.016459 BFGS: 149 19:28:00 -24.520257 0.016053 BFGS: 150 19:28:00 -24.520303 0.015990 BFGS: 151 19:28:00 -24.520349 0.015618 BFGS: 152 19:28:01 -24.520394 0.015885 BFGS: 153 19:28:01 -24.520438 0.015295 BFGS: 154 19:28:01 -24.520482 0.014566 BFGS: 155 19:28:01 -24.520523 0.014460 BFGS: 156 19:28:01 -24.520565 0.013810 BFGS: 157 19:28:01 -24.520604 0.014143 BFGS: 158 19:28:01 -24.520645 0.012700 BFGS: 159 19:28:01 -24.520682 0.014441 BFGS: 160 19:28:01 -24.520721 0.012507 BFGS: 161 19:28:02 -24.520756 0.013943 BFGS: 162 19:28:02 -24.520793 0.013255 BFGS: 163 19:28:02 -24.520827 0.013672 BFGS: 164 19:28:02 -24.520862 0.013407 BFGS: 165 19:28:02 -24.520895 0.013509 BFGS: 166 19:28:02 -24.520928 0.013308 BFGS: 167 19:28:02 -24.520960 0.013287 BFGS: 168 19:28:02 -24.520992 0.013069 BFGS: 169 19:28:03 -24.521022 0.012989 BFGS: 170 19:28:03 -24.521053 0.012728 BFGS: 171 19:28:03 -24.521082 0.012676 BFGS: 172 19:28:03 -24.521111 0.012422 BFGS: 173 19:28:03 -24.521139 0.012481 BFGS: 174 19:28:03 -24.521167 0.012047 BFGS: 175 19:28:03 -24.521193 0.012370 BFGS: 176 19:28:03 -24.521220 0.011422 BFGS: 177 19:28:04 -24.521245 0.012663 BFGS: 178 19:28:04 -24.521272 0.010929 BFGS: 179 19:28:04 -24.521295 0.012718 BFGS: 180 19:28:04 -24.521320 0.011914 BFGS: 181 19:28:04 -24.521343 0.012589 BFGS: 182 19:28:04 -24.521366 0.012334 BFGS: 183 19:28:04 -24.521388 0.012587 BFGS: 184 19:28:04 -24.521411 0.012424 BFGS: 185 19:28:05 -24.521432 0.012512 BFGS: 186 19:28:05 -24.521453 0.012324 BFGS: 187 19:28:05 -24.521474 0.012336 BFGS: 188 19:28:05 -24.521495 0.012082 BFGS: 189 19:28:05 -24.521515 0.012084 BFGS: 190 19:28:05 -24.521534 0.011719 BFGS: 191 19:28:05 -24.521553 0.011846 BFGS: 192 19:28:05 -24.521572 0.011227 BFGS: 193 19:28:06 -24.521590 0.011809 BFGS: 194 19:28:06 -24.521609 0.010501 BFGS: 195 19:28:06 -24.521626 0.011910 BFGS: 196 19:28:06 -24.521644 0.010566 BFGS: 197 19:28:06 -24.521660 0.011675 BFGS: 198 19:28:06 -24.521676 0.011103 BFGS: 199 19:28:06 -24.521692 0.011518 BFGS: 200 19:28:06 -24.521708 0.011221 BFGS: 201 19:28:06 -24.521724 0.011370 BFGS: 202 19:28:06 -24.521739 0.011101 BFGS: 203 19:28:06 -24.521754 0.011144 BFGS: 204 19:28:07 -24.521768 0.010822 BFGS: 205 19:28:07 -24.521782 0.010856 BFGS: 206 19:28:07 -24.521796 0.010410 BFGS: 207 19:28:07 -24.521810 0.010580 BFGS: 208 19:28:07 -24.521824 0.009837 BFGS: 209 19:28:07 -24.521836 0.010507 BFGS: 210 19:28:07 -24.521850 0.009212 BFGS: 211 19:28:07 -24.521861 0.010553 BFGS: 212 19:28:07 -24.521874 0.009588 BFGS: 213 19:28:08 -24.521886 0.010297 BFGS: 214 19:28:08 -24.521897 0.009839 BFGS: 215 19:28:08 -24.521909 0.010119 BFGS: 216 19:28:08 -24.521920 0.009789 BFGS: 217 19:28:08 -24.521931 0.009907 BFGS: 218 19:28:08 -24.521942 0.009554 BFGS: 219 19:28:08 -24.521952 0.009643 BFGS: 220 19:28:08 -24.521963 0.009177 BFGS: 221 19:28:08 -24.521973 0.009395 BFGS: 222 19:28:08 -24.521983 0.008654 BFGS: 223 19:28:08 -24.521992 0.009328 BFGS: 224 19:28:08 -24.522002 0.008159 BFGS: 225 19:28:09 -24.522011 0.009326 BFGS: 226 19:28:09 -24.522020 0.008476 BFGS: 227 19:28:09 -24.522029 0.009112 BFGS: 228 19:28:09 -24.522037 0.008661 BFGS: 229 19:28:09 -24.522046 0.008941 BFGS: 230 19:28:09 -24.522054 0.008581 BFGS: 231 19:28:09 -24.522062 0.008735 BFGS: 232 19:28:09 -24.522070 0.008327 BFGS: 233 19:28:09 -24.522078 0.008507 BFGS: 234 19:28:09 -24.522086 0.007930 BFGS: 235 19:28:10 -24.522093 0.008364 BFGS: 236 19:28:10 -24.522100 0.007440 BFGS: 237 19:28:10 -24.522107 0.008395 BFGS: 238 19:28:10 -24.522114 0.007423 BFGS: 239 19:28:10 -24.522121 0.008253 BFGS: 240 19:28:10 -24.522128 0.007685 BFGS: 241 19:28:10 -24.522134 0.008093 BFGS: 242 19:28:10 -24.522141 0.007695 BFGS: 243 19:28:10 -24.522147 0.007921 BFGS: 244 19:28:10 -24.522153 0.007506 BFGS: 245 19:28:10 -24.522159 0.007728 BFGS: 246 19:28:11 -24.522165 0.007169 BFGS: 247 19:28:11 -24.522170 0.007601 BFGS: 248 19:28:11 -24.522176 0.006756 BFGS: 249 19:28:11 -24.522181 0.007614 BFGS: 250 19:28:11 -24.522187 0.006733 BFGS: 251 19:28:11 -24.522192 0.007500 BFGS: 252 19:28:11 -24.522197 0.006944 BFGS: 253 19:28:11 -24.522202 0.007354 BFGS: 254 19:28:11 -24.522207 0.006934 BFGS: 255 19:28:11 -24.522211 0.007192 BFGS: 256 19:28:12 -24.522216 0.006735 BFGS: 257 19:28:12 -24.522221 0.007028 BFGS: 258 19:28:12 -24.522225 0.006403 BFGS: 259 19:28:12 -24.522229 0.006956 BFGS: 260 19:28:12 -24.522234 0.006105 BFGS: 261 19:28:12 -24.522238 0.006941 BFGS: 262 19:28:12 -24.522242 0.006236 BFGS: 263 19:28:12 -24.522246 0.006810 BFGS: 264 19:28:12 -24.522250 0.006330 BFGS: 265 19:28:12 -24.522254 0.006665 BFGS: 266 19:28:12 -24.522257 0.006218 BFGS: 267 19:28:13 -24.522261 0.006508 BFGS: 268 19:28:13 -24.522265 0.005955 BFGS: 269 19:28:13 -24.522268 0.006401 BFGS: 270 19:28:13 -24.522271 0.005651 BFGS: 271 19:28:13 -24.522275 0.006383 BFGS: 272 19:28:13 -24.522278 0.005651 BFGS: 273 19:28:13 -24.522281 0.006282 BFGS: 274 19:28:13 -24.522284 0.005757 BFGS: 275 19:28:13 -24.522287 0.006145 BFGS: 276 19:28:13 -24.522290 0.005683 BFGS: 277 19:28:13 -24.522293 0.005998 BFGS: 278 19:28:14 -24.522296 0.005456 BFGS: 279 19:28:14 -24.522299 0.005892 BFGS: 280 19:28:14 -24.522301 0.005190 BFGS: 281 19:28:14 -24.522304 0.005861 BFGS: 282 19:28:14 -24.522307 0.005172 BFGS: 283 19:28:14 -24.522309 0.005768 BFGS: 284 19:28:14 -24.522311 0.005245 BFGS: 285 19:28:14 -24.522314 0.005637 BFGS: 286 19:28:14 -24.522316 0.005158 BFGS: 287 19:28:14 -24.522318 0.005502 BFGS: 288 19:28:14 -24.522321 0.004939 BFGS: 289 19:28:14 -24.522323 0.005418 BFGS: 290 19:28:15 -24.522325 0.004734 BFGS: 291 19:28:15 -24.522327 0.005378 BFGS: 292 19:28:15 -24.522329 0.004763 BFGS: 293 19:28:15 -24.522331 0.005276 BFGS: 294 19:28:15 -24.522333 0.004778 BFGS: 295 19:28:15 -24.522335 0.005150 BFGS: 296 19:28:15 -24.522337 0.004645 BFGS: 297 19:28:15 -24.522339 0.005039 BFGS: 298 19:28:15 -24.522341 0.004435 BFGS: 299 19:28:15 -24.522342 0.004987 BFGS: 300 19:28:15 -24.522344 0.004346 BFGS: 301 19:28:16 -24.522346 0.004922 BFGS: 302 19:28:16 -24.522347 0.004387 BFGS: 303 19:28:16 -24.522349 0.004811 BFGS: 304 19:28:16 -24.522350 0.004320 BFGS: 305 19:28:16 -24.522352 0.004699 BFGS: 306 19:28:16 -24.522353 0.004145 BFGS: 307 19:28:16 -24.522355 0.004630 BFGS: 308 19:28:16 -24.522356 0.004011 BFGS: 309 19:28:16 -24.522357 0.004580 BFGS: 310 19:28:16 -24.522359 0.004031 BFGS: 311 19:28:17 -24.522360 0.004485 BFGS: 312 19:28:17 -24.522361 0.003991 BFGS: 313 19:28:17 -24.522363 0.004379 BFGS: 314 19:28:17 -24.522364 0.003845 BFGS: 315 19:28:17 -24.522365 0.004307 BFGS: 316 19:28:17 -24.522366 0.003716 BFGS: 317 19:28:17 -24.522367 0.004259 BFGS: 318 19:28:17 -24.522369 0.003718 BFGS: 319 19:28:17 -24.522370 0.004172 BFGS: 320 19:28:17 -24.522371 0.003677 BFGS: 321 19:28:18 -24.522372 0.004074 BFGS: 322 19:28:18 -24.522373 0.003545 BFGS: 323 19:28:18 -24.522374 0.004009 BFGS: 324 19:28:18 -24.522375 0.003441 BFGS: 325 19:28:18 -24.522376 0.003958 BFGS: 326 19:28:18 -24.522376 0.003438 BFGS: 327 19:28:18 -24.522377 0.003873 BFGS: 328 19:28:18 -24.522378 0.003378 BFGS: 329 19:28:18 -24.522379 0.003786 BFGS: 330 19:28:18 -24.522380 0.003255 BFGS: 331 19:28:18 -24.522381 0.003732 BFGS: 332 19:28:18 -24.522382 0.003190 BFGS: 333 19:28:18 -24.522382 0.003674 BFGS: 334 19:28:19 -24.522383 0.003174 BFGS: 335 19:28:19 -24.522384 0.003590 BFGS: 336 19:28:19 -24.522385 0.003090 BFGS: 337 19:28:19 -24.522385 0.003520 BFGS: 338 19:28:19 -24.522386 0.002989 BFGS: 339 19:28:19 -24.522387 0.003472 BFGS: 340 19:28:19 -24.522387 0.002962 BFGS: 341 19:28:19 -24.522388 0.003402 BFGS: 342 19:28:19 -24.522388 0.002913 BFGS: 343 19:28:19 -24.522389 0.003328 BFGS: 344 19:28:19 -24.522390 0.002817 BFGS: 345 19:28:19 -24.522390 0.003276 BFGS: 346 19:28:19 -24.522391 0.002766 BFGS: 347 19:28:19 -24.522391 0.003218 BFGS: 348 19:28:20 -24.522392 0.002732 BFGS: 349 19:28:20 -24.522392 0.003147 BFGS: 350 19:28:20 -24.522393 0.002651 BFGS: 351 19:28:20 -24.522393 0.003093 BFGS: 352 19:28:20 -24.522394 0.002590 BFGS: 353 19:28:20 -24.522394 0.003041 BFGS: 354 19:28:20 -24.522395 0.002558 BFGS: 355 19:28:20 -24.522395 0.002975 BFGS: 356 19:28:20 -24.522396 0.002488 BFGS: 357 19:28:20 -24.522396 0.002921 BFGS: 358 19:28:21 -24.522397 0.002429 BFGS: 359 19:28:21 -24.522397 0.002872 BFGS: 360 19:28:21 -24.522397 0.002395 BFGS: 361 19:28:21 -24.522398 0.002810 BFGS: 362 19:28:21 -24.522398 0.002328 BFGS: 363 19:28:21 -24.522399 0.002760 BFGS: 364 19:28:21 -24.522399 0.002277 BFGS: 365 19:28:21 -24.522399 0.002711 BFGS: 366 19:28:21 -24.522400 0.002239 BFGS: 367 19:28:21 -24.522400 0.002653 BFGS: 368 19:28:21 -24.522400 0.002176 BFGS: 369 19:28:21 -24.522401 0.002608 BFGS: 370 19:28:21 -24.522401 0.002136 BFGS: 371 19:28:21 -24.522401 0.002556 BFGS: 372 19:28:21 -24.522402 0.002089 BFGS: 373 19:28:22 -24.522402 0.002506 BFGS: 374 19:28:22 -24.522402 0.002036 BFGS: 375 19:28:22 -24.522402 0.002462 BFGS: 376 19:28:22 -24.522403 0.001999 BFGS: 377 19:28:22 -24.522403 0.002410 BFGS: 378 19:28:22 -24.522403 0.001945 BFGS: 379 19:28:22 -24.522403 0.002368 BFGS: 380 19:28:22 -24.522404 0.001909 BFGS: 381 19:28:22 -24.522404 0.002320 BFGS: 382 19:28:22 -24.522404 0.001859 BFGS: 383 19:28:22 -24.522404 0.002278 BFGS: 384 19:28:22 -24.522405 0.001822 BFGS: 385 19:28:22 -24.522405 0.002232 BFGS: 386 19:28:22 -24.522405 0.001776 BFGS: 387 19:28:23 -24.522405 0.002191 BFGS: 388 19:28:23 -24.522405 0.001740 BFGS: 389 19:28:23 -24.522406 0.002146 BFGS: 390 19:28:23 -24.522406 0.001693 BFGS: 391 19:28:23 -24.522406 0.002109 BFGS: 392 19:28:23 -24.522406 0.001665 BFGS: 393 19:28:23 -24.522406 0.002061 BFGS: 394 19:28:23 -24.522406 0.001606 BFGS: 395 19:28:23 -24.522407 0.002034 BFGS: 396 19:28:23 -24.522407 0.001605 BFGS: 397 19:28:23 -24.522407 0.001970 BFGS: 398 19:28:23 -24.522407 0.001498 BFGS: 399 19:28:23 -24.522407 0.001982 BFGS: 400 19:28:23 -24.522407 0.001609 BFGS: 401 19:28:24 -24.522408 0.001836 BFGS: 402 19:28:24 -24.522408 0.001286 BFGS: 403 19:28:24 -24.522408 0.002014 BFGS: 404 19:28:24 -24.522408 0.001864 BFGS: 405 19:28:24 -24.522408 0.001627 BFGS: 406 19:28:24 -24.522408 0.001484 BFGS: 407 19:28:24 -24.522408 0.001139 BFGS: 408 19:28:24 -24.522408 0.001854 BFGS: 409 19:28:24 -24.522409 0.001453 BFGS: 410 19:28:24 -24.522409 0.001698 BFGS: 411 19:28:25 -24.522409 0.001171 BFGS: 412 19:28:25 -24.522409 0.001847 BFGS: 413 19:28:25 -24.522409 0.001684 BFGS: 414 19:28:25 -24.522409 0.001468 BFGS: 415 19:28:25 -24.522409 0.001668 BFGS: 416 19:28:25 -24.522409 0.001740 BFGS: 417 19:28:25 -24.522409 0.002579 BFGS: 418 19:28:25 -24.522410 0.004151 BFGS: 419 19:28:25 -24.522410 0.006345 BFGS: 420 19:28:26 -24.522410 0.005911 BFGS: 421 19:28:26 -24.522410 0.002332 BFGS: 422 19:28:26 -24.522411 0.001661 BFGS: 423 19:28:26 -24.522411 0.002293 BFGS: 424 19:28:26 -24.522412 0.002137 BFGS: 425 19:28:26 -24.522412 0.002868 BFGS: 426 19:28:26 -24.522413 0.002209 BFGS: 427 19:28:26 -24.522413 0.000566 BFGS: 428 19:28:26 -24.522413 0.000307 BFGS: 429 19:28:27 -24.522413 0.000073 BFGS: 430 19:28:27 -24.522413 0.000004 BFGS: 431 19:28:27 -24.522413 0.000000 BFGS: 432 19:28:27 -24.522413 0.000000 Minimization converged after 432 steps. Maximum force component: 1.7903913074324154e-10 eV/Angstrom Maximum stress component: 4.84943047270039e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.85591503 0.25 ] [0. 0.14408497 0.75 ] [0.5 0.35591503 0.25 ] [0.5 0.64408497 0.75 ] [0.45576021 0.42288806 0.25 ] [0.54423979 0.57711194 0.75 ] [0.54423979 0.42288806 0.25 ] [0.45576021 0.57711194 0.75 ] [0.95576021 0.92288806 0.25 ] [0.04423979 0.07711194 0.75 ] [0.04423979 0.92288806 0.25 ] [0.95576021 0.07711194 0.75 ]] cellpar = Cell([[25.693325361535358, -2.0389092265195212e-37, 0.0], [-6.9689560415215646e-37, 10.45275524360238, 0.0], [0.0, 0.0, 11.978175154890282]]) forces = [[-1.19367172e-47 1.79039131e-10 0.00000000e+00] [ 1.19367172e-47 -1.79039131e-10 0.00000000e+00] [-1.19367172e-47 1.79039131e-10 0.00000000e+00] [ 1.19367172e-47 -1.79039131e-10 0.00000000e+00] [ 1.71557268e-10 -8.95195654e-11 0.00000000e+00] [-1.71557268e-10 8.95195654e-11 0.00000000e+00] [-1.71557268e-10 -8.95195654e-11 0.00000000e+00] [ 1.71557268e-10 8.95195654e-11 0.00000000e+00] [ 1.71557268e-10 -8.95195654e-11 0.00000000e+00] [-1.71557268e-10 8.95195654e-11 0.00000000e+00] [-1.71557268e-10 -8.95195654e-11 0.00000000e+00] [ 1.71557268e-10 8.95195654e-11 0.00000000e+00]] stress = [4.84943047e-13 1.55846453e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.06119277e-50] energy per atom = -2.0435344078461743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0