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 16:26:44 -23.861816 2.6872 BFGS: 1 16:26:44 -24.315261 0.4888 BFGS: 2 16:26:44 -24.334899 0.0864 BFGS: 3 16:26:44 -24.335739 0.0998 BFGS: 4 16:26:44 -24.336141 0.1047 BFGS: 5 16:26:44 -24.340124 0.1737 BFGS: 6 16:26:44 -24.346435 0.2616 BFGS: 7 16:26:44 -24.353154 0.3160 BFGS: 8 16:26:44 -24.360382 0.3400 BFGS: 9 16:26:44 -24.367877 0.3447 BFGS: 10 16:26:44 -24.375389 0.3363 BFGS: 11 16:26:44 -24.382701 0.3190 BFGS: 12 16:26:44 -24.389644 0.2961 BFGS: 13 16:26:45 -24.396108 0.2698 BFGS: 14 16:26:45 -24.402037 0.2419 BFGS: 15 16:26:45 -24.407413 0.2150 BFGS: 16 16:26:45 -24.412244 0.1933 BFGS: 17 16:26:45 -24.416554 0.1726 BFGS: 18 16:26:45 -24.420377 0.1532 BFGS: 19 16:26:45 -24.423751 0.1353 BFGS: 20 16:26:45 -24.426717 0.1191 BFGS: 21 16:26:45 -24.429314 0.1046 BFGS: 22 16:26:45 -24.431584 0.0919 BFGS: 23 16:26:45 -24.433569 0.0811 BFGS: 24 16:26:45 -24.435310 0.0722 BFGS: 25 16:26:45 -24.436849 0.0653 BFGS: 26 16:26:45 -24.438229 0.0602 BFGS: 27 16:26:45 -24.439495 0.0568 BFGS: 28 16:26:45 -24.440688 0.0548 BFGS: 29 16:26:45 -24.441851 0.0561 BFGS: 30 16:26:45 -24.443021 0.0640 BFGS: 31 16:26:45 -24.444228 0.0705 BFGS: 32 16:26:45 -24.445497 0.0758 BFGS: 33 16:26:45 -24.446844 0.0800 BFGS: 34 16:26:45 -24.448280 0.0832 BFGS: 35 16:26:45 -24.449807 0.0854 BFGS: 36 16:26:45 -24.451428 0.0868 BFGS: 37 16:26:45 -24.453140 0.0874 BFGS: 38 16:26:45 -24.454937 0.0875 BFGS: 39 16:26:45 -24.456813 0.0870 BFGS: 40 16:26:45 -24.458760 0.0861 BFGS: 41 16:26:45 -24.460769 0.0848 BFGS: 42 16:26:45 -24.462831 0.0833 BFGS: 43 16:26:45 -24.464936 0.0815 BFGS: 44 16:26:45 -24.467074 0.0795 BFGS: 45 16:26:45 -24.469234 0.0773 BFGS: 46 16:26:45 -24.471405 0.0750 BFGS: 47 16:26:45 -24.473577 0.0726 BFGS: 48 16:26:45 -24.475740 0.0701 BFGS: 49 16:26:45 -24.477883 0.0674 BFGS: 50 16:26:45 -24.479999 0.0646 BFGS: 51 16:26:45 -24.482078 0.0618 BFGS: 52 16:26:45 -24.484113 0.0589 BFGS: 53 16:26:45 -24.486098 0.0558 BFGS: 54 16:26:45 -24.488026 0.0527 BFGS: 55 16:26:45 -24.489893 0.0496 BFGS: 56 16:26:45 -24.491694 0.0463 BFGS: 57 16:26:45 -24.493425 0.0430 BFGS: 58 16:26:45 -24.495084 0.0397 BFGS: 59 16:26:45 -24.496669 0.0364 BFGS: 60 16:26:45 -24.498178 0.0330 BFGS: 61 16:26:45 -24.499609 0.0303 BFGS: 62 16:26:45 -24.500961 0.0289 BFGS: 63 16:26:45 -24.502234 0.0276 BFGS: 64 16:26:45 -24.503428 0.0263 BFGS: 65 16:26:45 -24.504543 0.0251 BFGS: 66 16:26:45 -24.505579 0.0240 BFGS: 67 16:26:45 -24.506537 0.0229 BFGS: 68 16:26:45 -24.507418 0.0219 BFGS: 69 16:26:45 -24.508222 0.0211 BFGS: 70 16:26:45 -24.508952 0.0203 BFGS: 71 16:26:45 -24.509608 0.0196 BFGS: 72 16:26:45 -24.510192 0.0191 BFGS: 73 16:26:45 -24.510707 0.0187 BFGS: 74 16:26:45 -24.511154 0.0184 BFGS: 75 16:26:45 -24.511537 0.0183 BFGS: 76 16:26:45 -24.511858 0.0186 BFGS: 77 16:26:45 -24.512121 0.0213 BFGS: 78 16:26:45 -24.512330 0.0239 BFGS: 79 16:26:45 -24.512492 0.0263 BFGS: 80 16:26:45 -24.512613 0.0285 BFGS: 81 16:26:45 -24.512704 0.0304 BFGS: 82 16:26:45 -24.512778 0.0320 BFGS: 83 16:26:45 -24.512852 0.0333 BFGS: 84 16:26:45 -24.512939 0.0343 BFGS: 85 16:26:45 -24.513044 0.0350 BFGS: 86 16:26:45 -24.513169 0.0355 BFGS: 87 16:26:45 -24.513311 0.0358 BFGS: 88 16:26:45 -24.513469 0.0359 BFGS: 89 16:26:45 -24.513640 0.0359 BFGS: 90 16:26:45 -24.513823 0.0358 BFGS: 91 16:26:45 -24.514014 0.0354 BFGS: 92 16:26:45 -24.514213 0.0351 BFGS: 93 16:26:45 -24.514417 0.0344 BFGS: 94 16:26:45 -24.514623 0.0343 BFGS: 95 16:26:45 -24.514833 0.0325 BFGS: 96 16:26:45 -24.515036 0.0341 BFGS: 97 16:26:45 -24.515248 0.0296 BFGS: 98 16:26:45 -24.515440 0.0331 BFGS: 99 16:26:45 -24.515641 0.0308 BFGS: 100 16:26:45 -24.515830 0.0313 BFGS: 101 16:26:45 -24.516017 0.0304 BFGS: 102 16:26:45 -24.516197 0.0302 BFGS: 103 16:26:45 -24.516372 0.0295 BFGS: 104 16:26:45 -24.516541 0.0290 BFGS: 105 16:26:45 -24.516703 0.0284 BFGS: 106 16:26:45 -24.516859 0.0278 BFGS: 107 16:26:45 -24.517010 0.0272 BFGS: 108 16:26:45 -24.517154 0.0266 BFGS: 109 16:26:45 -24.517292 0.0259 BFGS: 110 16:26:45 -24.517424 0.0254 BFGS: 111 16:26:45 -24.517551 0.0247 BFGS: 112 16:26:45 -24.517672 0.0241 BFGS: 113 16:26:45 -24.517789 0.0233 BFGS: 114 16:26:45 -24.517900 0.0230 BFGS: 115 16:26:45 -24.518008 0.0218 BFGS: 116 16:26:45 -24.518110 0.0222 BFGS: 117 16:26:45 -24.518211 0.0197 BFGS: 118 16:26:45 -24.518301 0.0223 BFGS: 119 16:26:45 -24.518397 0.0188 BFGS: 120 16:26:45 -24.518481 0.0209 BFGS: 121 16:26:45 -24.518568 0.0196 BFGS: 122 16:26:45 -24.518648 0.0200 BFGS: 123 16:26:45 -24.518728 0.0195 BFGS: 124 16:26:45 -24.518804 0.0195 BFGS: 125 16:26:45 -24.518878 0.0191 BFGS: 126 16:26:45 -24.518950 0.0189 BFGS: 127 16:26:45 -24.519021 0.0185 BFGS: 128 16:26:45 -24.519089 0.0184 BFGS: 129 16:26:45 -24.519156 0.0182 BFGS: 130 16:26:45 -24.519221 0.0183 BFGS: 131 16:26:45 -24.519285 0.0180 BFGS: 132 16:26:45 -24.519347 0.0181 BFGS: 133 16:26:45 -24.519408 0.0177 BFGS: 134 16:26:45 -24.519468 0.0179 BFGS: 135 16:26:45 -24.519528 0.0171 BFGS: 136 16:26:45 -24.519584 0.0179 BFGS: 137 16:26:45 -24.519643 0.0162 BFGS: 138 16:26:45 -24.519696 0.0182 BFGS: 139 16:26:45 -24.519753 0.0164 BFGS: 140 16:26:45 -24.519806 0.0177 BFGS: 141 16:26:45 -24.519860 0.0170 BFGS: 142 16:26:45 -24.519911 0.0174 BFGS: 143 16:26:45 -24.519963 0.0171 BFGS: 144 16:26:45 -24.520014 0.0172 BFGS: 145 16:26:45 -24.520064 0.0169 BFGS: 146 16:26:45 -24.520113 0.0169 BFGS: 147 16:26:45 -24.520162 0.0165 BFGS: 148 16:26:45 -24.520209 0.0165 BFGS: 149 16:26:45 -24.520257 0.0161 BFGS: 150 16:26:46 -24.520303 0.0160 BFGS: 151 16:26:46 -24.520349 0.0156 BFGS: 152 16:26:46 -24.520394 0.0159 BFGS: 153 16:26:46 -24.520438 0.0153 BFGS: 154 16:26:46 -24.520482 0.0146 BFGS: 155 16:26:46 -24.520523 0.0145 BFGS: 156 16:26:46 -24.520565 0.0138 BFGS: 157 16:26:46 -24.520604 0.0141 BFGS: 158 16:26:46 -24.520645 0.0127 BFGS: 159 16:26:46 -24.520682 0.0144 BFGS: 160 16:26:46 -24.520721 0.0125 BFGS: 161 16:26:46 -24.520756 0.0139 BFGS: 162 16:26:46 -24.520793 0.0133 BFGS: 163 16:26:46 -24.520827 0.0137 BFGS: 164 16:26:46 -24.520862 0.0134 BFGS: 165 16:26:46 -24.520895 0.0135 BFGS: 166 16:26:46 -24.520928 0.0133 BFGS: 167 16:26:46 -24.520960 0.0133 BFGS: 168 16:26:46 -24.520992 0.0131 BFGS: 169 16:26:46 -24.521022 0.0130 BFGS: 170 16:26:46 -24.521053 0.0127 BFGS: 171 16:26:46 -24.521082 0.0127 BFGS: 172 16:26:46 -24.521111 0.0124 BFGS: 173 16:26:46 -24.521139 0.0125 BFGS: 174 16:26:46 -24.521167 0.0120 BFGS: 175 16:26:46 -24.521193 0.0124 BFGS: 176 16:26:46 -24.521220 0.0114 BFGS: 177 16:26:46 -24.521245 0.0127 BFGS: 178 16:26:46 -24.521272 0.0109 BFGS: 179 16:26:46 -24.521295 0.0127 BFGS: 180 16:26:46 -24.521320 0.0119 BFGS: 181 16:26:46 -24.521343 0.0126 BFGS: 182 16:26:46 -24.521366 0.0123 BFGS: 183 16:26:46 -24.521388 0.0126 BFGS: 184 16:26:46 -24.521411 0.0124 BFGS: 185 16:26:46 -24.521432 0.0125 BFGS: 186 16:26:46 -24.521453 0.0123 BFGS: 187 16:26:46 -24.521474 0.0123 BFGS: 188 16:26:46 -24.521495 0.0121 BFGS: 189 16:26:46 -24.521515 0.0121 BFGS: 190 16:26:46 -24.521534 0.0117 BFGS: 191 16:26:46 -24.521553 0.0118 BFGS: 192 16:26:46 -24.521572 0.0112 BFGS: 193 16:26:46 -24.521590 0.0118 BFGS: 194 16:26:46 -24.521609 0.0105 BFGS: 195 16:26:46 -24.521626 0.0119 BFGS: 196 16:26:46 -24.521644 0.0106 BFGS: 197 16:26:46 -24.521660 0.0117 BFGS: 198 16:26:46 -24.521676 0.0111 BFGS: 199 16:26:46 -24.521692 0.0115 BFGS: 200 16:26:46 -24.521708 0.0112 BFGS: 201 16:26:46 -24.521724 0.0114 BFGS: 202 16:26:46 -24.521739 0.0111 BFGS: 203 16:26:46 -24.521754 0.0111 BFGS: 204 16:26:46 -24.521768 0.0108 BFGS: 205 16:26:46 -24.521782 0.0109 BFGS: 206 16:26:46 -24.521796 0.0104 BFGS: 207 16:26:46 -24.521810 0.0106 BFGS: 208 16:26:46 -24.521824 0.0098 BFGS: 209 16:26:46 -24.521836 0.0105 BFGS: 210 16:26:46 -24.521850 0.0092 BFGS: 211 16:26:46 -24.521861 0.0106 BFGS: 212 16:26:46 -24.521874 0.0096 BFGS: 213 16:26:46 -24.521886 0.0103 BFGS: 214 16:26:46 -24.521897 0.0098 BFGS: 215 16:26:46 -24.521909 0.0101 BFGS: 216 16:26:46 -24.521920 0.0098 BFGS: 217 16:26:46 -24.521931 0.0099 BFGS: 218 16:26:46 -24.521942 0.0096 BFGS: 219 16:26:46 -24.521952 0.0096 BFGS: 220 16:26:46 -24.521963 0.0092 BFGS: 221 16:26:46 -24.521973 0.0094 BFGS: 222 16:26:46 -24.521983 0.0087 BFGS: 223 16:26:46 -24.521992 0.0093 BFGS: 224 16:26:46 -24.522002 0.0082 BFGS: 225 16:26:46 -24.522011 0.0093 BFGS: 226 16:26:46 -24.522020 0.0085 BFGS: 227 16:26:46 -24.522029 0.0091 BFGS: 228 16:26:46 -24.522037 0.0087 BFGS: 229 16:26:46 -24.522046 0.0089 BFGS: 230 16:26:46 -24.522054 0.0086 BFGS: 231 16:26:46 -24.522062 0.0087 BFGS: 232 16:26:46 -24.522070 0.0083 BFGS: 233 16:26:46 -24.522078 0.0085 BFGS: 234 16:26:46 -24.522086 0.0079 BFGS: 235 16:26:46 -24.522093 0.0084 BFGS: 236 16:26:46 -24.522100 0.0074 BFGS: 237 16:26:46 -24.522107 0.0084 BFGS: 238 16:26:46 -24.522114 0.0074 BFGS: 239 16:26:46 -24.522121 0.0083 BFGS: 240 16:26:46 -24.522128 0.0077 BFGS: 241 16:26:46 -24.522134 0.0081 BFGS: 242 16:26:46 -24.522141 0.0077 BFGS: 243 16:26:46 -24.522147 0.0079 BFGS: 244 16:26:46 -24.522153 0.0075 BFGS: 245 16:26:46 -24.522159 0.0077 BFGS: 246 16:26:46 -24.522165 0.0072 BFGS: 247 16:26:46 -24.522170 0.0076 BFGS: 248 16:26:46 -24.522176 0.0068 BFGS: 249 16:26:46 -24.522181 0.0076 BFGS: 250 16:26:46 -24.522187 0.0067 BFGS: 251 16:26:46 -24.522192 0.0075 BFGS: 252 16:26:46 -24.522197 0.0069 BFGS: 253 16:26:46 -24.522202 0.0074 BFGS: 254 16:26:46 -24.522207 0.0069 BFGS: 255 16:26:46 -24.522211 0.0072 BFGS: 256 16:26:46 -24.522216 0.0067 BFGS: 257 16:26:46 -24.522221 0.0070 BFGS: 258 16:26:46 -24.522225 0.0064 BFGS: 259 16:26:46 -24.522229 0.0070 BFGS: 260 16:26:46 -24.522234 0.0061 BFGS: 261 16:26:46 -24.522238 0.0069 BFGS: 262 16:26:46 -24.522242 0.0062 BFGS: 263 16:26:46 -24.522246 0.0068 BFGS: 264 16:26:46 -24.522250 0.0063 BFGS: 265 16:26:46 -24.522254 0.0067 BFGS: 266 16:26:46 -24.522257 0.0062 BFGS: 267 16:26:46 -24.522261 0.0065 BFGS: 268 16:26:46 -24.522265 0.0060 BFGS: 269 16:26:46 -24.522268 0.0064 BFGS: 270 16:26:46 -24.522271 0.0057 BFGS: 271 16:26:46 -24.522275 0.0064 BFGS: 272 16:26:46 -24.522278 0.0057 BFGS: 273 16:26:46 -24.522281 0.0063 BFGS: 274 16:26:46 -24.522284 0.0058 BFGS: 275 16:26:46 -24.522287 0.0061 BFGS: 276 16:26:46 -24.522290 0.0057 BFGS: 277 16:26:46 -24.522293 0.0060 BFGS: 278 16:26:47 -24.522296 0.0055 BFGS: 279 16:26:47 -24.522299 0.0059 BFGS: 280 16:26:47 -24.522301 0.0052 BFGS: 281 16:26:47 -24.522304 0.0059 BFGS: 282 16:26:47 -24.522307 0.0052 BFGS: 283 16:26:47 -24.522309 0.0058 BFGS: 284 16:26:47 -24.522311 0.0052 BFGS: 285 16:26:47 -24.522314 0.0056 BFGS: 286 16:26:47 -24.522316 0.0052 BFGS: 287 16:26:47 -24.522318 0.0055 BFGS: 288 16:26:47 -24.522321 0.0049 BFGS: 289 16:26:47 -24.522323 0.0054 BFGS: 290 16:26:47 -24.522325 0.0047 BFGS: 291 16:26:47 -24.522327 0.0054 BFGS: 292 16:26:47 -24.522329 0.0048 BFGS: 293 16:26:47 -24.522331 0.0053 BFGS: 294 16:26:47 -24.522333 0.0048 BFGS: 295 16:26:47 -24.522335 0.0052 BFGS: 296 16:26:47 -24.522337 0.0046 BFGS: 297 16:26:47 -24.522339 0.0050 BFGS: 298 16:26:47 -24.522341 0.0044 BFGS: 299 16:26:47 -24.522342 0.0050 BFGS: 300 16:26:47 -24.522344 0.0043 BFGS: 301 16:26:47 -24.522346 0.0049 BFGS: 302 16:26:47 -24.522347 0.0044 BFGS: 303 16:26:47 -24.522349 0.0048 BFGS: 304 16:26:47 -24.522350 0.0043 BFGS: 305 16:26:47 -24.522352 0.0047 BFGS: 306 16:26:47 -24.522353 0.0041 BFGS: 307 16:26:47 -24.522355 0.0046 BFGS: 308 16:26:47 -24.522356 0.0040 BFGS: 309 16:26:47 -24.522357 0.0046 BFGS: 310 16:26:47 -24.522359 0.0040 BFGS: 311 16:26:47 -24.522360 0.0045 BFGS: 312 16:26:47 -24.522361 0.0040 BFGS: 313 16:26:47 -24.522363 0.0044 BFGS: 314 16:26:47 -24.522364 0.0038 BFGS: 315 16:26:47 -24.522365 0.0043 BFGS: 316 16:26:47 -24.522366 0.0037 BFGS: 317 16:26:47 -24.522367 0.0043 BFGS: 318 16:26:47 -24.522369 0.0037 BFGS: 319 16:26:47 -24.522370 0.0042 BFGS: 320 16:26:47 -24.522371 0.0037 BFGS: 321 16:26:47 -24.522372 0.0041 BFGS: 322 16:26:47 -24.522373 0.0035 BFGS: 323 16:26:47 -24.522374 0.0040 BFGS: 324 16:26:47 -24.522375 0.0034 BFGS: 325 16:26:47 -24.522376 0.0040 BFGS: 326 16:26:47 -24.522376 0.0034 BFGS: 327 16:26:47 -24.522377 0.0039 BFGS: 328 16:26:47 -24.522378 0.0034 BFGS: 329 16:26:47 -24.522379 0.0038 BFGS: 330 16:26:47 -24.522380 0.0033 BFGS: 331 16:26:47 -24.522381 0.0037 BFGS: 332 16:26:47 -24.522382 0.0032 BFGS: 333 16:26:47 -24.522382 0.0037 BFGS: 334 16:26:47 -24.522383 0.0032 BFGS: 335 16:26:47 -24.522384 0.0036 BFGS: 336 16:26:47 -24.522385 0.0031 BFGS: 337 16:26:47 -24.522385 0.0035 BFGS: 338 16:26:47 -24.522386 0.0030 BFGS: 339 16:26:47 -24.522387 0.0035 BFGS: 340 16:26:47 -24.522387 0.0030 BFGS: 341 16:26:47 -24.522388 0.0034 BFGS: 342 16:26:47 -24.522388 0.0029 BFGS: 343 16:26:47 -24.522389 0.0033 BFGS: 344 16:26:47 -24.522390 0.0028 BFGS: 345 16:26:47 -24.522390 0.0033 BFGS: 346 16:26:47 -24.522391 0.0028 BFGS: 347 16:26:47 -24.522391 0.0032 BFGS: 348 16:26:47 -24.522392 0.0027 BFGS: 349 16:26:47 -24.522392 0.0031 BFGS: 350 16:26:47 -24.522393 0.0027 BFGS: 351 16:26:47 -24.522393 0.0031 BFGS: 352 16:26:47 -24.522394 0.0026 BFGS: 353 16:26:47 -24.522394 0.0030 BFGS: 354 16:26:47 -24.522395 0.0026 BFGS: 355 16:26:47 -24.522395 0.0030 BFGS: 356 16:26:47 -24.522396 0.0025 BFGS: 357 16:26:47 -24.522396 0.0029 BFGS: 358 16:26:47 -24.522397 0.0024 BFGS: 359 16:26:47 -24.522397 0.0029 BFGS: 360 16:26:47 -24.522397 0.0024 BFGS: 361 16:26:47 -24.522398 0.0028 BFGS: 362 16:26:47 -24.522398 0.0023 BFGS: 363 16:26:47 -24.522399 0.0028 BFGS: 364 16:26:47 -24.522399 0.0023 BFGS: 365 16:26:47 -24.522399 0.0027 BFGS: 366 16:26:47 -24.522400 0.0022 BFGS: 367 16:26:47 -24.522400 0.0027 BFGS: 368 16:26:47 -24.522400 0.0022 BFGS: 369 16:26:47 -24.522401 0.0026 BFGS: 370 16:26:47 -24.522401 0.0021 BFGS: 371 16:26:47 -24.522401 0.0026 BFGS: 372 16:26:47 -24.522402 0.0021 BFGS: 373 16:26:47 -24.522402 0.0025 BFGS: 374 16:26:47 -24.522402 0.0020 BFGS: 375 16:26:47 -24.522402 0.0025 BFGS: 376 16:26:47 -24.522403 0.0020 BFGS: 377 16:26:47 -24.522403 0.0024 BFGS: 378 16:26:47 -24.522403 0.0019 BFGS: 379 16:26:47 -24.522403 0.0024 BFGS: 380 16:26:47 -24.522404 0.0019 BFGS: 381 16:26:47 -24.522404 0.0023 BFGS: 382 16:26:47 -24.522404 0.0019 BFGS: 383 16:26:47 -24.522404 0.0023 BFGS: 384 16:26:47 -24.522405 0.0018 BFGS: 385 16:26:47 -24.522405 0.0022 BFGS: 386 16:26:47 -24.522405 0.0018 BFGS: 387 16:26:47 -24.522405 0.0022 BFGS: 388 16:26:47 -24.522405 0.0017 BFGS: 389 16:26:47 -24.522406 0.0021 BFGS: 390 16:26:47 -24.522406 0.0017 BFGS: 391 16:26:47 -24.522406 0.0021 BFGS: 392 16:26:47 -24.522406 0.0017 BFGS: 393 16:26:47 -24.522406 0.0021 BFGS: 394 16:26:47 -24.522406 0.0016 BFGS: 395 16:26:47 -24.522407 0.0020 BFGS: 396 16:26:47 -24.522407 0.0016 BFGS: 397 16:26:47 -24.522407 0.0020 BFGS: 398 16:26:47 -24.522407 0.0015 BFGS: 399 16:26:47 -24.522407 0.0020 BFGS: 400 16:26:47 -24.522407 0.0016 BFGS: 401 16:26:47 -24.522408 0.0018 BFGS: 402 16:26:47 -24.522408 0.0013 BFGS: 403 16:26:47 -24.522408 0.0020 BFGS: 404 16:26:47 -24.522408 0.0019 BFGS: 405 16:26:47 -24.522408 0.0016 BFGS: 406 16:26:47 -24.522408 0.0015 BFGS: 407 16:26:47 -24.522408 0.0011 BFGS: 408 16:26:47 -24.522408 0.0019 BFGS: 409 16:26:47 -24.522409 0.0015 BFGS: 410 16:26:47 -24.522409 0.0017 BFGS: 411 16:26:47 -24.522409 0.0012 BFGS: 412 16:26:47 -24.522409 0.0018 BFGS: 413 16:26:47 -24.522409 0.0017 BFGS: 414 16:26:47 -24.522409 0.0015 BFGS: 415 16:26:47 -24.522409 0.0017 BFGS: 416 16:26:47 -24.522409 0.0017 BFGS: 417 16:26:47 -24.522409 0.0026 BFGS: 418 16:26:47 -24.522410 0.0042 BFGS: 419 16:26:47 -24.522410 0.0063 BFGS: 420 16:26:47 -24.522410 0.0059 BFGS: 421 16:26:47 -24.522410 0.0023 BFGS: 422 16:26:47 -24.522411 0.0017 BFGS: 423 16:26:47 -24.522411 0.0023 BFGS: 424 16:26:47 -24.522412 0.0021 BFGS: 425 16:26:47 -24.522412 0.0029 BFGS: 426 16:26:47 -24.522413 0.0022 BFGS: 427 16:26:47 -24.522413 0.0006 BFGS: 428 16:26:48 -24.522413 0.0003 BFGS: 429 16:26:48 -24.522413 0.0001 BFGS: 430 16:26:48 -24.522413 0.0000 BFGS: 431 16:26:48 -24.522413 0.0000 BFGS: 432 16:26:48 -24.522413 0.0000 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