element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:04:21 -123.048221 11.622040 BFGS: 1 16:04:21 -123.009266 15.999499 BFGS: 2 16:04:21 -122.177309 16.833949 BFGS: 3 16:04:21 -121.463227 17.507351 BFGS: 4 16:04:21 -120.848951 18.040409 BFGS: 5 16:04:21 -120.319730 18.450667 BFGS: 6 16:04:21 -119.862575 19.051393 BFGS: 7 16:04:21 -119.463961 19.757898 BFGS: 8 16:04:21 -119.120522 20.317963 BFGS: 9 16:04:21 -118.826461 20.745418 BFGS: 10 16:04:21 -118.569597 21.060852 BFGS: 11 16:04:21 -118.344000 21.280736 BFGS: 12 16:04:21 -118.147857 21.409915 BFGS: 13 16:04:21 -117.976069 21.462526 BFGS: 14 16:04:21 -117.823418 21.447699 BFGS: 15 16:04:21 -117.687068 21.373011 BFGS: 16 16:04:21 -117.567022 21.242214 BFGS: 17 16:04:21 -117.455963 21.066794 BFGS: 18 16:04:21 -117.351483 20.852325 BFGS: 19 16:04:21 -117.251480 20.603812 BFGS: 20 16:04:21 -117.154080 20.325755 BFGS: 21 16:04:22 -117.058602 20.021296 BFGS: 22 16:04:22 -116.962395 19.695139 BFGS: 23 16:04:22 -116.860747 19.350526 BFGS: 24 16:04:22 -116.759222 18.990384 BFGS: 25 16:04:22 -116.653436 18.617322 BFGS: 26 16:04:22 -116.542440 18.233683 BFGS: 27 16:04:22 -116.425480 17.841585 BFGS: 28 16:04:22 -116.300530 17.442907 BFGS: 29 16:04:22 -116.169620 17.039461 BFGS: 30 16:04:22 -116.031635 16.636485 BFGS: 31 16:04:22 -115.887630 16.235212 BFGS: 32 16:04:22 -115.736819 15.836831 BFGS: 33 16:04:22 -115.577818 15.442281 BFGS: 34 16:04:22 -115.413247 15.052356 BFGS: 35 16:04:22 -115.241837 14.667707 BFGS: 36 16:04:22 -115.063689 14.288870 BFGS: 37 16:04:22 -114.878893 13.916307 BFGS: 38 16:04:22 -114.687632 13.550370 BFGS: 39 16:04:22 -114.490065 13.191349 BFGS: 40 16:04:22 -114.286364 12.839475 BFGS: 41 16:04:22 -114.076939 12.494626 BFGS: 42 16:04:22 -113.859595 12.152476 BFGS: 43 16:04:22 -113.638025 11.818135 BFGS: 44 16:04:22 -113.410487 11.491637 BFGS: 45 16:04:22 -113.178580 11.173046 BFGS: 46 16:04:22 -112.941899 10.862287 BFGS: 47 16:04:22 -112.700719 10.559306 BFGS: 48 16:04:22 -112.455283 10.264036 BFGS: 49 16:04:23 -112.205873 9.976381 BFGS: 50 16:04:23 -111.952748 9.696248 BFGS: 51 16:04:23 -111.694857 9.423524 BFGS: 52 16:04:23 -111.435070 9.158082 BFGS: 53 16:04:23 -111.172333 8.899801 BFGS: 54 16:04:23 -110.906834 8.648533 BFGS: 55 16:04:23 -110.638905 8.403674 BFGS: 56 16:04:23 -110.368755 8.165586 BFGS: 57 16:04:23 -110.096611 7.934126 BFGS: 58 16:04:23 -109.822688 7.709149 BFGS: 59 16:04:23 -109.547211 7.490504 BFGS: 60 16:04:23 -109.270393 7.278042 BFGS: 61 16:04:23 -108.992445 7.071612 BFGS: 62 16:04:23 -108.713562 6.871071 BFGS: 63 16:04:23 -108.433938 6.676271 BFGS: 64 16:04:23 -108.153760 6.487070 BFGS: 65 16:04:23 -107.873212 6.303323 BFGS: 66 16:04:23 -107.592455 6.124896 BFGS: 67 16:04:23 -107.311684 5.951646 BFGS: 68 16:04:23 -107.031048 5.783441 BFGS: 69 16:04:23 -106.750706 5.620151 BFGS: 70 16:04:23 -106.470811 5.461650 BFGS: 71 16:04:23 -106.191510 5.307812 BFGS: 72 16:04:23 -105.912931 5.158523 BFGS: 73 16:04:23 -105.635222 5.013660 BFGS: 74 16:04:23 -105.358520 4.873110 BFGS: 75 16:04:23 -105.082950 4.736760 BFGS: 76 16:04:24 -104.808620 4.604514 BFGS: 77 16:04:24 -104.535662 4.476264 BFGS: 78 16:04:24 -104.264191 4.351908 BFGS: 79 16:04:24 -103.994300 4.231359 BFGS: 80 16:04:24 -103.726113 4.114520 BFGS: 81 16:04:24 -103.459727 4.001304 BFGS: 82 16:04:24 -103.195232 3.891635 BFGS: 83 16:04:24 -102.932742 3.785423 BFGS: 84 16:04:24 -102.672336 3.682600 BFGS: 85 16:04:24 -102.414110 3.583090 BFGS: 86 16:04:24 -102.158156 3.486823 BFGS: 87 16:04:24 -101.904544 3.393741 BFGS: 88 16:04:24 -101.653368 3.303773 BFGS: 89 16:04:24 -101.404709 3.216866 BFGS: 90 16:04:24 -101.158638 3.132971 BFGS: 91 16:04:24 -100.915242 3.052032 BFGS: 92 16:04:24 -100.674594 2.974002 BFGS: 93 16:04:24 -100.436763 2.898841 BFGS: 94 16:04:24 -100.202738 2.826588 BFGS: 95 16:04:24 -99.974526 2.759397 BFGS: 96 16:04:24 -99.749461 2.695004 BFGS: 97 16:04:24 -99.527628 2.633394 BFGS: 98 16:04:24 -99.309094 2.574548 BFGS: 99 16:04:24 -99.093946 2.518453 BFGS: 100 16:04:24 -98.882254 2.465104 BFGS: 101 16:04:24 -98.674092 2.414499 BFGS: 102 16:04:24 -98.469539 2.366639 BFGS: 103 16:04:24 -98.268677 2.321531 BFGS: 104 16:04:24 -98.071576 2.279189 BFGS: 105 16:04:24 -97.877195 2.239630 BFGS: 106 16:04:24 -97.687877 2.202897 BFGS: 107 16:04:24 -97.502558 2.168999 BFGS: 108 16:04:24 -97.320738 2.137990 BFGS: 109 16:04:25 -97.163393 2.121985 BFGS: 110 16:04:25 -97.010966 2.109450 BFGS: 111 16:04:25 -96.863547 2.100478 BFGS: 112 16:04:25 -96.721228 2.095174 BFGS: 113 16:04:25 -96.584101 2.093663 BFGS: 114 16:04:25 -96.451705 2.096180 BFGS: 115 16:04:25 -96.325369 2.102735 BFGS: 116 16:04:25 -96.204652 2.113619 BFGS: 117 16:04:25 -96.089773 2.129094 BFGS: 118 16:04:25 -95.981010 2.149494 BFGS: 119 16:04:25 -95.878743 2.175245 BFGS: 120 16:04:25 -95.783493 2.206911 BFGS: 121 16:04:25 -95.695993 2.245261 BFGS: 122 16:04:25 -95.617325 2.291381 BFGS: 123 16:04:25 -95.549160 2.346900 BFGS: 124 16:04:25 -95.494275 2.414463 BFGS: 125 16:04:25 -95.457868 2.498879 BFGS: 126 16:04:25 -95.451796 2.610957 BFGS: 127 16:04:25 -95.518172 2.788578 BFGS: 128 16:04:25 -95.681717 2.926003 BFGS: 129 16:04:25 -95.967566 3.038187 BFGS: 130 16:04:25 -96.165925 3.074137 BFGS: 131 16:04:25 -96.337431 3.086203 BFGS: 132 16:04:25 -96.497239 3.087717 BFGS: 133 16:04:25 -96.650562 3.083114 BFGS: 134 16:04:25 -96.736576 3.076961 BFGS: 135 16:04:25 -96.808891 3.070087 BFGS: 136 16:04:25 -96.817892 3.068384 BFGS: 137 16:04:25 -96.870705 3.056564 BFGS: 138 16:04:25 -96.913141 3.046065 BFGS: 139 16:04:25 -97.007293 3.021934 BFGS: 140 16:04:25 -97.142051 2.987024 BFGS: 141 16:04:26 -97.284033 2.949636 BFGS: 142 16:04:26 -97.437864 2.909802 BFGS: 143 16:04:26 -97.606694 2.867273 BFGS: 144 16:04:26 -97.793448 2.821827 BFGS: 145 16:04:26 -98.000974 2.773187 BFGS: 146 16:04:26 -98.232214 2.721001 BFGS: 147 16:04:26 -98.490415 2.664816 BFGS: 148 16:04:26 -98.779299 2.604081 BFGS: 149 16:04:26 -99.103309 2.538085 BFGS: 150 16:04:26 -99.467947 2.465906 BFGS: 151 16:04:26 -99.880256 2.386315 BFGS: 152 16:04:26 -100.351172 2.297602 BFGS: 153 16:04:26 -101.042388 1.718963 BFGS: 154 16:04:26 -101.572917 1.476475 BFGS: 155 16:04:26 -102.065264 1.317867 BFGS: 156 16:04:26 -102.538979 1.196968 BFGS: 157 16:04:26 -103.000441 1.131266 BFGS: 158 16:04:26 -103.452391 1.127593 BFGS: 159 16:04:26 -103.896199 1.123920 BFGS: 160 16:04:26 -104.332620 1.119684 BFGS: 161 16:04:26 -104.762094 1.114520 BFGS: 162 16:04:26 -105.184858 1.108174 BFGS: 163 16:04:26 -105.601010 1.100460 BFGS: 164 16:04:26 -106.009790 1.013612 BFGS: 165 16:04:26 -106.224561 0.988992 BFGS: 166 16:04:26 -106.416986 0.968724 BFGS: 167 16:04:26 -106.599446 0.949506 BFGS: 168 16:04:26 -106.779253 0.930765 BFGS: 169 16:04:26 -106.960265 0.912092 BFGS: 170 16:04:26 -107.148801 0.893057 BFGS: 171 16:04:26 -107.347563 0.873321 BFGS: 172 16:04:26 -107.560072 0.852517 BFGS: 173 16:04:26 -107.789918 0.830254 BFGS: 174 16:04:27 -108.040774 0.806101 BFGS: 175 16:04:27 -108.316385 0.779583 BFGS: 176 16:04:27 -108.620277 0.750176 BFGS: 177 16:04:27 -108.955437 0.714199 BFGS: 178 16:04:27 -109.328331 0.699912 BFGS: 179 16:04:27 -109.703502 0.685391 BFGS: 180 16:04:27 -110.079803 0.670333 BFGS: 181 16:04:27 -110.455960 0.654438 BFGS: 182 16:04:27 -110.830638 0.637404 BFGS: 183 16:04:27 -111.202385 0.618950 BFGS: 184 16:04:27 -111.569660 0.598792 BFGS: 185 16:04:27 -111.930714 0.576634 BFGS: 186 16:04:27 -112.274927 0.552736 BFGS: 187 16:04:27 -112.584130 0.528139 BFGS: 188 16:04:27 -112.856880 0.502968 BFGS: 189 16:04:27 -113.092811 0.477352 BFGS: 190 16:04:27 -113.294155 0.356348 BFGS: 191 16:04:27 -113.445561 0.328680 BFGS: 192 16:04:27 -113.600173 0.301235 BFGS: 193 16:04:27 -113.757709 0.273957 BFGS: 194 16:04:27 -113.917546 0.246793 BFGS: 195 16:04:27 -114.078450 0.219698 BFGS: 196 16:04:27 -114.238138 0.192630 BFGS: 197 16:04:27 -114.392257 0.165550 BFGS: 198 16:04:27 -114.531461 0.138431 BFGS: 199 16:04:27 -114.612267 0.116032 BFGS: 200 16:04:28 -114.615324 0.107894 BFGS: 201 16:04:28 -114.585728 0.127601 BFGS: 202 16:04:28 -114.513022 0.135072 BFGS: 203 16:04:28 -114.322302 0.134838 BFGS: 204 16:04:28 -114.044148 0.121684 BFGS: 205 16:04:28 -113.654407 0.122244 BFGS: 206 16:04:28 -113.051845 0.112445 BFGS: 207 16:04:28 -112.912891 0.078605 BFGS: 208 16:04:28 -112.926937 0.036754 BFGS: 209 16:04:28 -112.979117 0.018363 BFGS: 210 16:04:28 -113.004516 0.008871 BFGS: 211 16:04:28 -113.004112 0.002593 BFGS: 212 16:04:28 -112.991567 0.000610 BFGS: 213 16:04:28 -112.985748 0.000156 BFGS: 214 16:04:28 -112.985169 0.000018 BFGS: 215 16:04:28 -112.985310 0.000003 BFGS: 216 16:04:29 -112.985342 0.000001 BFGS: 217 16:04:29 -112.985342 0.000000 BFGS: 218 16:04:29 -112.985341 0.000000 BFGS: 219 16:04:29 -112.985339 0.000000 BFGS: 220 16:04:29 -112.985340 0.000000 BFGS: 221 16:04:29 -112.985340 0.000000 BFGS: 222 16:04:29 -112.985340 0.000000 BFGS: 223 16:04:29 -112.985340 0.000000 BFGS: 224 16:04:29 -112.985340 0.000000 BFGS: 225 16:04:29 -112.985340 0.000000 BFGS: 226 16:04:29 -112.985340 0.000000 BFGS: 227 16:04:29 -112.985339 0.000000 BFGS: 228 16:04:29 -112.985340 0.000000 BFGS: 229 16:04:29 -112.985340 0.000000 BFGS: 230 16:04:29 -112.985341 0.000000 BFGS: 231 16:04:29 -112.985340 0.000000 BFGS: 232 16:04:29 -112.985340 0.000000 BFGS: 233 16:04:29 -112.985340 0.000000 BFGS: 234 16:04:30 -112.985340 0.000000 BFGS: 235 16:04:30 -112.985340 0.000000 BFGS: 236 16:04:30 -112.985340 0.000000 BFGS: 237 16:04:30 -112.985340 0.000000 BFGS: 238 16:04:30 -112.985340 0.000000 BFGS: 239 16:04:30 -112.985340 0.000000 BFGS: 240 16:04:30 -112.985340 0.000000 BFGS: 241 16:04:30 -112.985339 0.000000 BFGS: 242 16:04:30 -112.985339 0.000000 BFGS: 243 16:04:30 -112.985339 0.000000 BFGS: 244 16:04:30 -112.985340 0.000000 BFGS: 245 16:04:30 -112.985340 0.000000 BFGS: 246 16:04:30 -112.985340 0.000000 BFGS: 247 16:04:30 -112.985340 0.000000 BFGS: 248 16:04:30 -112.985340 0.000000 BFGS: 249 16:04:30 -112.985340 0.000000 BFGS: 250 16:04:31 -112.985340 0.000000 BFGS: 251 16:04:31 -112.985340 0.000000 BFGS: 252 16:04:31 -112.985340 0.000000 BFGS: 253 16:04:31 -112.985339 0.000000 BFGS: 254 16:04:31 -112.985340 0.000000 BFGS: 255 16:04:31 -112.985339 0.000000 BFGS: 256 16:04:31 -112.985339 0.000000 BFGS: 257 16:04:31 -112.985340 0.000000 BFGS: 258 16:04:31 -112.985340 0.000000 BFGS: 259 16:04:31 -112.985340 0.000000 BFGS: 260 16:04:31 -112.985340 0.000000 BFGS: 261 16:04:31 -112.985340 0.000000 BFGS: 262 16:04:31 -112.985340 0.000000 BFGS: 263 16:04:31 -112.985340 0.000000 BFGS: 264 16:04:31 -112.985340 0.000000 BFGS: 265 16:04:31 -112.985340 0.000000 BFGS: 266 16:04:31 -112.985339 0.000000 BFGS: 267 16:04:31 -112.985340 0.000000 BFGS: 268 16:04:31 -112.985339 0.000000 BFGS: 269 16:04:32 -112.985340 0.000000 BFGS: 270 16:04:32 -112.985339 0.000000 BFGS: 271 16:04:32 -112.985339 0.000000 BFGS: 272 16:04:32 -112.985340 0.000000 BFGS: 273 16:04:32 -112.985340 0.000000 BFGS: 274 16:04:32 -112.985340 0.000000 BFGS: 275 16:04:32 -112.985340 0.000000 BFGS: 276 16:04:32 -112.985340 0.000000 BFGS: 277 16:04:32 -112.985340 0.000000 BFGS: 278 16:04:32 -112.985340 0.000000 BFGS: 279 16:04:32 -112.985339 0.000000 BFGS: 280 16:04:32 -112.985340 0.000000 BFGS: 281 16:04:32 -112.985339 0.000000 BFGS: 282 16:04:32 -112.985340 0.000000 BFGS: 283 16:04:32 -112.985339 0.000000 BFGS: 284 16:04:32 -112.985340 0.000000 BFGS: 285 16:04:32 -112.985339 0.000000 BFGS: 286 16:04:32 -112.985339 0.000000 BFGS: 287 16:04:32 -112.985340 0.000000 BFGS: 288 16:04:32 -112.985340 0.000000 BFGS: 289 16:04:32 -112.985340 0.000000 BFGS: 290 16:04:32 -112.985340 0.000000 BFGS: 291 16:04:32 -112.985340 0.000000 BFGS: 292 16:04:32 -112.985340 0.000000 BFGS: 293 16:04:32 -112.985340 0.000000 BFGS: 294 16:04:32 -112.985339 0.000000 BFGS: 295 16:04:33 -112.985340 0.000000 BFGS: 296 16:04:33 -112.985339 0.000000 BFGS: 297 16:04:33 -112.985340 0.000000 BFGS: 298 16:04:33 -112.985339 0.000000 BFGS: 299 16:04:33 -112.985340 0.000000 BFGS: 300 16:04:33 -112.985339 0.000000 BFGS: 301 16:04:33 -112.985339 0.000000 BFGS: 302 16:04:33 -112.985340 0.000000 BFGS: 303 16:04:33 -112.985340 0.000000 BFGS: 304 16:04:33 -112.985340 0.000000 BFGS: 305 16:04:33 -112.985340 0.000000 BFGS: 306 16:04:33 -112.985340 0.000000 BFGS: 307 16:04:33 -112.985340 0.000000 BFGS: 308 16:04:33 -112.985340 0.000000 BFGS: 309 16:04:33 -112.985339 0.000000 BFGS: 310 16:04:33 -112.985340 0.000000 BFGS: 311 16:04:33 -112.985339 0.000000 BFGS: 312 16:04:33 -112.985340 0.000000 BFGS: 313 16:04:33 -112.985339 0.000000 BFGS: 314 16:04:33 -112.985340 0.000000 BFGS: 315 16:04:33 -112.985339 0.000000 BFGS: 316 16:04:33 -112.985339 0.000000 BFGS: 317 16:04:33 -112.985340 0.000000 BFGS: 318 16:04:33 -112.985340 0.000000 BFGS: 319 16:04:33 -112.985340 0.000000 BFGS: 320 16:04:33 -112.985340 0.000000 BFGS: 321 16:04:33 -112.985340 0.000000 BFGS: 322 16:04:33 -112.985340 0.000000 BFGS: 323 16:04:33 -112.985340 0.000000 BFGS: 324 16:04:33 -112.985339 0.000000 BFGS: 325 16:04:33 -112.985340 0.000000 BFGS: 326 16:04:33 -112.985339 0.000000 BFGS: 327 16:04:33 -112.985340 0.000000 BFGS: 328 16:04:33 -112.985339 0.000000 BFGS: 329 16:04:33 -112.985340 0.000000 BFGS: 330 16:04:33 -112.985339 0.000000 BFGS: 331 16:04:33 -112.985339 0.000000 BFGS: 332 16:04:33 -112.985340 0.000000 BFGS: 333 16:04:33 -112.985340 0.000000 BFGS: 334 16:04:33 -112.985340 0.000000 BFGS: 335 16:04:33 -112.985340 0.000000 BFGS: 336 16:04:33 -112.985340 0.000000 BFGS: 337 16:04:33 -112.985340 0.000000 BFGS: 338 16:04:33 -112.985340 0.000000 BFGS: 339 16:04:33 -112.985339 0.000000 BFGS: 340 16:04:33 -112.985340 0.000000 BFGS: 341 16:04:33 -112.985339 0.000000 BFGS: 342 16:04:34 -112.985340 0.000000 BFGS: 343 16:04:34 -112.985339 0.000000 BFGS: 344 16:04:34 -112.985340 0.000000 BFGS: 345 16:04:34 -112.985339 0.000000 BFGS: 346 16:04:34 -112.985339 0.000000 BFGS: 347 16:04:34 -112.985340 0.000000 BFGS: 348 16:04:34 -112.985340 0.000000 BFGS: 349 16:04:34 -112.985340 0.000000 BFGS: 350 16:04:34 -112.985340 0.000000 BFGS: 351 16:04:34 -112.985340 0.000000 BFGS: 352 16:04:34 -112.985340 0.000000 BFGS: 353 16:04:34 -112.985340 0.000000 BFGS: 354 16:04:34 -112.985339 0.000000 BFGS: 355 16:04:34 -112.985340 0.000000 BFGS: 356 16:04:34 -112.985339 0.000000 BFGS: 357 16:04:34 -112.985340 0.000000 BFGS: 358 16:04:34 -112.985339 0.000000 BFGS: 359 16:04:34 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9915 16:07:05 -112.985339 0.000000 BFGS: 9916 16:07:05 -112.985339 0.000000 BFGS: 9917 16:07:05 -112.985340 0.000000 BFGS: 9918 16:07:05 -112.985340 0.000000 BFGS: 9919 16:07:05 -112.985340 0.000000 BFGS: 9920 16:07:05 -112.985340 0.000000 BFGS: 9921 16:07:05 -112.985340 0.000000 BFGS: 9922 16:07:05 -112.985340 0.000000 BFGS: 9923 16:07:05 -112.985340 0.000000 BFGS: 9924 16:07:05 -112.985339 0.000000 BFGS: 9925 16:07:05 -112.985340 0.000000 BFGS: 9926 16:07:05 -112.985339 0.000000 BFGS: 9927 16:07:05 -112.985340 0.000000 BFGS: 9928 16:07:05 -112.985339 0.000000 BFGS: 9929 16:07:05 -112.985340 0.000000 BFGS: 9930 16:07:05 -112.985339 0.000000 BFGS: 9931 16:07:05 -112.985339 0.000000 BFGS: 9932 16:07:05 -112.985340 0.000000 BFGS: 9933 16:07:05 -112.985340 0.000000 BFGS: 9934 16:07:05 -112.985340 0.000000 BFGS: 9935 16:07:05 -112.985340 0.000000 BFGS: 9936 16:07:05 -112.985340 0.000000 BFGS: 9937 16:07:05 -112.985340 0.000000 BFGS: 9938 16:07:05 -112.985340 0.000000 BFGS: 9939 16:07:05 -112.985339 0.000000 BFGS: 9940 16:07:05 -112.985340 0.000000 BFGS: 9941 16:07:05 -112.985339 0.000000 BFGS: 9942 16:07:05 -112.985340 0.000000 BFGS: 9943 16:07:05 -112.985339 0.000000 BFGS: 9944 16:07:05 -112.985340 0.000000 BFGS: 9945 16:07:05 -112.985339 0.000000 BFGS: 9946 16:07:05 -112.985339 0.000000 BFGS: 9947 16:07:05 -112.985340 0.000000 BFGS: 9948 16:07:05 -112.985340 0.000000 BFGS: 9949 16:07:05 -112.985340 0.000000 BFGS: 9950 16:07:05 -112.985340 0.000000 BFGS: 9951 16:07:05 -112.985340 0.000000 BFGS: 9952 16:07:05 -112.985340 0.000000 BFGS: 9953 16:07:06 -112.985340 0.000000 BFGS: 9954 16:07:06 -112.985339 0.000000 BFGS: 9955 16:07:06 -112.985340 0.000000 BFGS: 9956 16:07:06 -112.985339 0.000000 BFGS: 9957 16:07:06 -112.985340 0.000000 BFGS: 9958 16:07:06 -112.985339 0.000000 BFGS: 9959 16:07:06 -112.985340 0.000000 BFGS: 9960 16:07:06 -112.985339 0.000000 BFGS: 9961 16:07:06 -112.985339 0.000000 BFGS: 9962 16:07:06 -112.985340 0.000000 BFGS: 9963 16:07:06 -112.985340 0.000000 BFGS: 9964 16:07:06 -112.985340 0.000000 BFGS: 9965 16:07:06 -112.985340 0.000000 BFGS: 9966 16:07:06 -112.985340 0.000000 BFGS: 9967 16:07:06 -112.985340 0.000000 BFGS: 9968 16:07:06 -112.985340 0.000000 BFGS: 9969 16:07:06 -112.985339 0.000000 BFGS: 9970 16:07:06 -112.985340 0.000000 BFGS: 9971 16:07:06 -112.985339 0.000000 BFGS: 9972 16:07:06 -112.985340 0.000000 BFGS: 9973 16:07:06 -112.985339 0.000000 BFGS: 9974 16:07:06 -112.985340 0.000000 BFGS: 9975 16:07:06 -112.985339 0.000000 BFGS: 9976 16:07:06 -112.985339 0.000000 BFGS: 9977 16:07:06 -112.985340 0.000000 BFGS: 9978 16:07:06 -112.985340 0.000000 BFGS: 9979 16:07:06 -112.985340 0.000000 BFGS: 9980 16:07:06 -112.985340 0.000000 BFGS: 9981 16:07:06 -112.985340 0.000000 BFGS: 9982 16:07:06 -112.985340 0.000000 BFGS: 9983 16:07:06 -112.985340 0.000000 BFGS: 9984 16:07:06 -112.985339 0.000000 BFGS: 9985 16:07:06 -112.985340 0.000000 BFGS: 9986 16:07:06 -112.985339 0.000000 BFGS: 9987 16:07:06 -112.985340 0.000000 BFGS: 9988 16:07:06 -112.985339 0.000000 BFGS: 9989 16:07:06 -112.985340 0.000000 BFGS: 9990 16:07:06 -112.985339 0.000000 BFGS: 9991 16:07:06 -112.985339 0.000000 BFGS: 9992 16:07:06 -112.985340 0.000000 BFGS: 9993 16:07:06 -112.985340 0.000000 BFGS: 9994 16:07:06 -112.985340 0.000000 BFGS: 9995 16:07:06 -112.985340 0.000000 BFGS: 9996 16:07:06 -112.985340 0.000000 BFGS: 9997 16:07:06 -112.985340 0.000000 BFGS: 9998 16:07:06 -112.985340 0.000000 BFGS: 9999 16:07:06 -112.985339 0.000000 BFGS: 10000 16:07:06 -112.985340 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.062745408913807e-08 eV/Angstrom Maximum stress component: 1.5848135832491541e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84605396e-01] [4.72597431e-17 2.18432350e-16 4.15394604e-01] [6.66666667e-01 3.33333333e-01 9.17938729e-01] [6.66666667e-01 3.33333333e-01 7.48727937e-01] [3.33333333e-01 6.66666667e-01 2.51272063e-01] [3.33333333e-01 6.66666667e-01 8.20612707e-02]] cellpar = Cell([[4.781943970358704, 6.363172993872427e-17, 1.9205287718541185e-15], [-2.390971985179352, 4.14128495780446, 1.6712130055579738e-15], [5.374699637163341e-15, 7.43792902627626e-15, 25.435469999433764]]) forces = [[-3.60202614e-23 -2.06531269e-23 -7.06274541e-08] [ 3.68992684e-23 1.91306422e-23 7.06274541e-08] [-4.21733102e-23 -9.99573388e-24 -7.06274541e-08] [ 4.30523171e-23 8.47324916e-24 7.06274541e-08] [-4.39313241e-23 -8.60825539e-25 -7.06274541e-08] [ 3.51412545e-23 1.60856728e-23 7.06274541e-08]] stress = [-1.74529714e-10 -1.74529714e-10 1.58481358e-09 -9.51304240e-25 -5.99614904e-25 4.23344698e-25] energy per atom = -18.830889920597215 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:07:08 -131.139988 13.498694 BFGS: 1 16:07:08 -130.701908 16.984741 BFGS: 2 16:07:08 -129.461687 17.079099 BFGS: 3 16:07:08 -128.213353 17.041798 BFGS: 4 16:07:08 -127.030384 17.037552 BFGS: 5 16:07:08 -125.922311 17.075360 BFGS: 6 16:07:08 -124.893606 17.153408 BFGS: 7 16:07:08 -123.947113 17.269855 BFGS: 8 16:07:08 -123.089972 17.423602 BFGS: 9 16:07:08 -122.325478 17.614022 BFGS: 10 16:07:08 -121.658297 17.840615 BFGS: 11 16:07:08 -121.092889 18.274158 BFGS: 12 16:07:08 -120.496732 18.293838 BFGS: 13 16:07:08 -120.362542 18.773974 BFGS: 14 16:07:08 -120.318472 19.229456 BFGS: 15 16:07:08 -120.435695 19.704968 BFGS: 16 16:07:08 -120.734275 20.191278 BFGS: 17 16:07:08 -121.207199 20.662032 BFGS: 18 16:07:08 -121.832828 21.316873 BFGS: 19 16:07:09 -122.350649 21.375506 BFGS: 20 16:07:09 -123.212622 21.632884 BFGS: 21 16:07:09 -124.115100 21.764613 BFGS: 22 16:07:09 -125.023049 21.766145 BFGS: 23 16:07:09 -125.905869 21.641250 BFGS: 24 16:07:09 -126.737861 21.400346 BFGS: 25 16:07:09 -127.499734 21.058105 BFGS: 26 16:07:09 -128.178262 20.631261 BFGS: 27 16:07:09 -128.765969 20.032628 BFGS: 28 16:07:09 -129.308021 19.475086 BFGS: 29 16:07:09 -129.745467 18.879538 BFGS: 30 16:07:09 -130.083217 18.259028 BFGS: 31 16:07:09 -130.327535 17.624164 BFGS: 32 16:07:09 -130.485278 16.983446 BFGS: 33 16:07:09 -130.563466 16.343554 BFGS: 34 16:07:09 -130.567598 15.709582 BFGS: 35 16:07:09 -130.506827 15.085755 BFGS: 36 16:07:09 -130.381902 14.474794 BFGS: 37 16:07:09 -130.206422 13.879207 BFGS: 38 16:07:09 -129.982539 13.302708 BFGS: 39 16:07:09 -129.721001 12.757145 BFGS: 40 16:07:09 -129.427484 12.240196 BFGS: 41 16:07:09 -129.106697 11.455076 BFGS: 42 16:07:09 -128.799800 10.979004 BFGS: 43 16:07:09 -128.468104 10.527300 BFGS: 44 16:07:09 -128.113958 10.098268 BFGS: 45 16:07:09 -127.740514 9.690379 BFGS: 46 16:07:09 -127.350430 9.302247 BFGS: 47 16:07:09 -126.946022 8.932614 BFGS: 48 16:07:09 -126.529232 8.580349 BFGS: 49 16:07:09 -126.101800 8.244400 BFGS: 50 16:07:09 -125.665191 7.923824 BFGS: 51 16:07:09 -125.220739 7.617737 BFGS: 52 16:07:09 -124.769606 7.325332 BFGS: 53 16:07:09 -124.312803 7.045865 BFGS: 54 16:07:09 -123.850606 6.778547 BFGS: 55 16:07:09 -123.385125 6.522992 BFGS: 56 16:07:09 -122.916445 6.278431 BFGS: 57 16:07:09 -122.445224 6.044309 BFGS: 58 16:07:09 -121.972036 5.820113 BFGS: 59 16:07:09 -121.497447 5.605343 BFGS: 60 16:07:09 -121.020661 5.399530 BFGS: 61 16:07:09 -120.544637 5.202294 BFGS: 62 16:07:09 -120.068495 5.013212 BFGS: 63 16:07:09 -119.592617 4.831903 BFGS: 64 16:07:09 -119.117327 4.658008 BFGS: 65 16:07:10 -118.642892 4.447496 BFGS: 66 16:07:10 -118.171403 3.986545 BFGS: 67 16:07:10 -117.712841 3.829971 BFGS: 68 16:07:10 -117.255144 3.679934 BFGS: 69 16:07:10 -116.797236 3.536137 BFGS: 70 16:07:10 -116.341416 3.398344 BFGS: 71 16:07:10 -115.887922 3.266400 BFGS: 72 16:07:10 -115.436305 3.139972 BFGS: 73 16:07:10 -114.986767 3.018840 BFGS: 74 16:07:10 -114.539499 2.902794 BFGS: 75 16:07:10 -114.094684 2.791630 BFGS: 76 16:07:10 -113.652492 2.685157 BFGS: 77 16:07:10 -113.213076 2.583192 BFGS: 78 16:07:10 -112.776560 2.485568 BFGS: 79 16:07:10 -112.343100 2.392112 BFGS: 80 16:07:10 -111.912797 2.302672 BFGS: 81 16:07:10 -111.485785 2.217092 BFGS: 82 16:07:10 -111.062154 2.135234 BFGS: 83 16:07:10 -110.642008 2.056958 BFGS: 84 16:07:10 -110.225438 1.982134 BFGS: 85 16:07:10 -109.812530 1.910636 BFGS: 86 16:07:10 -109.403364 1.842344 BFGS: 87 16:07:10 -108.998019 1.777144 BFGS: 88 16:07:10 -108.596554 1.714927 BFGS: 89 16:07:10 -108.199036 1.655591 BFGS: 90 16:07:10 -107.805528 1.599032 BFGS: 91 16:07:10 -107.416104 1.545155 BFGS: 92 16:07:10 -107.030791 1.493871 BFGS: 93 16:07:10 -106.649674 1.445087 BFGS: 94 16:07:10 -106.272759 1.398728 BFGS: 95 16:07:10 -105.900132 1.354708 BFGS: 96 16:07:10 -105.531828 1.312951 BFGS: 97 16:07:10 -105.167877 1.273388 BFGS: 98 16:07:10 -104.808333 1.235950 BFGS: 99 16:07:10 -104.453239 1.200570 BFGS: 100 16:07:10 -104.102635 1.167187 BFGS: 101 16:07:10 -103.756571 1.135744 BFGS: 102 16:07:10 -103.415082 1.106187 BFGS: 103 16:07:10 -103.078201 1.078471 BFGS: 104 16:07:10 -102.745997 1.052548 BFGS: 105 16:07:10 -102.418507 1.028384 BFGS: 106 16:07:10 -102.095770 1.005952 BFGS: 107 16:07:10 -101.777856 0.985234 BFGS: 108 16:07:10 -101.464820 0.966228 BFGS: 109 16:07:10 -101.156715 0.948965 BFGS: 110 16:07:10 -100.853625 0.933513 BFGS: 111 16:07:10 -100.555656 0.920022 BFGS: 112 16:07:10 -100.262961 0.908812 BFGS: 113 16:07:10 -99.975856 0.900603 BFGS: 114 16:07:10 -99.695312 0.897294 BFGS: 115 16:07:10 -99.513053 0.910192 BFGS: 116 16:07:10 -99.396392 0.931788 BFGS: 117 16:07:10 -99.494519 0.980828 BFGS: 118 16:07:10 -99.809572 1.035757 BFGS: 119 16:07:10 -100.114660 1.069900 BFGS: 120 16:07:10 -100.417500 1.095044 BFGS: 121 16:07:10 -100.513796 1.100077 BFGS: 122 16:07:10 -100.687649 1.107537 BFGS: 123 16:07:10 -100.763690 1.110111 BFGS: 124 16:07:10 -101.010529 1.117667 BFGS: 125 16:07:10 -101.337622 1.126980 BFGS: 126 16:07:10 -101.738195 1.137518 BFGS: 127 16:07:10 -102.212632 1.149233 BFGS: 128 16:07:10 -102.664642 1.159975 BFGS: 129 16:07:10 -103.096432 1.170187 BFGS: 130 16:07:10 -103.511323 1.180228 BFGS: 131 16:07:10 -103.912656 1.190280 BFGS: 132 16:07:10 -104.303364 1.200391 BFGS: 133 16:07:10 -104.685891 1.210523 BFGS: 134 16:07:10 -105.062167 1.220593 BFGS: 135 16:07:10 -105.433713 1.230495 BFGS: 136 16:07:10 -105.801701 1.240112 BFGS: 137 16:07:10 -106.167006 1.249324 BFGS: 138 16:07:10 -106.530269 1.258008 BFGS: 139 16:07:10 -106.891898 1.266043 BFGS: 140 16:07:10 -107.252177 1.273299 BFGS: 141 16:07:10 -107.611216 1.279648 BFGS: 142 16:07:10 -107.969018 1.284959 BFGS: 143 16:07:10 -108.325491 1.289089 BFGS: 144 16:07:10 -108.680431 1.291901 BFGS: 145 16:07:10 -109.033580 1.293245 BFGS: 146 16:07:10 -109.384591 1.292963 BFGS: 147 16:07:10 -109.733015 1.290900 BFGS: 148 16:07:10 -110.072810 1.286940 BFGS: 149 16:07:10 -110.389920 1.281241 BFGS: 150 16:07:10 -110.685138 1.221876 BFGS: 151 16:07:10 -110.845417 1.201258 BFGS: 152 16:07:10 -110.985361 1.180209 BFGS: 153 16:07:10 -111.108525 1.158977 BFGS: 154 16:07:10 -111.218520 1.162623 BFGS: 155 16:07:10 -111.318999 1.189154 BFGS: 156 16:07:11 -111.413681 1.210780 BFGS: 157 16:07:11 -111.584073 1.206731 BFGS: 158 16:07:11 -111.768409 1.194948 BFGS: 159 16:07:11 -111.975063 1.173417 BFGS: 160 16:07:11 -112.214612 1.139406 BFGS: 161 16:07:11 -112.499532 1.089531 BFGS: 162 16:07:11 -112.839532 1.020608 BFGS: 163 16:07:11 -113.106285 0.976806 BFGS: 164 16:07:11 -113.378058 0.965961 BFGS: 165 16:07:11 -113.654194 0.954477 BFGS: 166 16:07:11 -113.933771 0.942300 BFGS: 167 16:07:11 -114.215537 0.929374 BFGS: 168 16:07:11 -114.497919 0.915633 BFGS: 169 16:07:11 -114.778983 0.901016 BFGS: 170 16:07:11 -115.056466 0.885458 BFGS: 171 16:07:11 -115.327780 0.868902 BFGS: 172 16:07:11 -115.588903 0.851036 BFGS: 173 16:07:11 -115.839187 0.832382 BFGS: 174 16:07:11 -116.074750 0.812620 BFGS: 175 16:07:11 -116.292890 0.791752 BFGS: 176 16:07:11 -116.491344 0.769804 BFGS: 177 16:07:11 -116.668421 0.746828 BFGS: 178 16:07:11 -116.823121 0.722901 BFGS: 179 16:07:11 -116.955165 0.698120 BFGS: 180 16:07:11 -117.064900 0.672598 BFGS: 181 16:07:11 -117.153171 0.646454 BFGS: 182 16:07:11 -117.221122 0.619809 BFGS: 183 16:07:11 -117.270050 0.592777 BFGS: 184 16:07:11 -117.301299 0.565466 BFGS: 185 16:07:11 -117.316161 0.537973 BFGS: 186 16:07:11 -117.315855 0.510384 BFGS: 187 16:07:11 -117.303265 0.373945 BFGS: 188 16:07:11 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0.000000 BFGS: 9749 16:08:32 -112.985340 0.000000 BFGS: 9750 16:08:32 -112.985340 0.000000 BFGS: 9751 16:08:32 -112.985340 0.000000 BFGS: 9752 16:08:32 -112.985340 0.000000 BFGS: 9753 16:08:32 -112.985340 0.000000 BFGS: 9754 16:08:32 -112.985340 0.000000 BFGS: 9755 16:08:32 -112.985340 0.000000 BFGS: 9756 16:08:32 -112.985340 0.000000 BFGS: 9757 16:08:32 -112.985340 0.000000 BFGS: 9758 16:08:32 -112.985340 0.000000 BFGS: 9759 16:08:32 -112.985340 0.000000 BFGS: 9760 16:08:32 -112.985340 0.000000 BFGS: 9761 16:08:32 -112.985340 0.000000 BFGS: 9762 16:08:32 -112.985340 0.000000 BFGS: 9763 16:08:32 -112.985340 0.000000 BFGS: 9764 16:08:32 -112.985340 0.000000 BFGS: 9765 16:08:32 -112.985340 0.000000 BFGS: 9766 16:08:32 -112.985340 0.000000 BFGS: 9767 16:08:32 -112.985340 0.000000 BFGS: 9768 16:08:32 -112.985340 0.000000 BFGS: 9769 16:08:32 -112.985340 0.000000 BFGS: 9770 16:08:32 -112.985340 0.000000 BFGS: 9771 16:08:32 -112.985340 0.000000 BFGS: 9772 16:08:32 -112.985340 0.000000 BFGS: 9773 16:08:33 -112.985340 0.000000 BFGS: 9774 16:08:33 -112.985340 0.000000 BFGS: 9775 16:08:33 -112.985340 0.000000 BFGS: 9776 16:08:33 -112.985340 0.000000 BFGS: 9777 16:08:33 -112.985340 0.000000 BFGS: 9778 16:08:33 -112.985340 0.000000 BFGS: 9779 16:08:33 -112.985340 0.000000 BFGS: 9780 16:08:33 -112.985340 0.000000 BFGS: 9781 16:08:33 -112.985340 0.000000 BFGS: 9782 16:08:33 -112.985340 0.000000 BFGS: 9783 16:08:33 -112.985340 0.000000 BFGS: 9784 16:08:33 -112.985340 0.000000 BFGS: 9785 16:08:33 -112.985340 0.000000 BFGS: 9786 16:08:33 -112.985340 0.000000 BFGS: 9787 16:08:33 -112.985340 0.000000 BFGS: 9788 16:08:33 -112.985340 0.000000 BFGS: 9789 16:08:33 -112.985340 0.000000 BFGS: 9790 16:08:33 -112.985340 0.000000 BFGS: 9791 16:08:33 -112.985340 0.000000 BFGS: 9792 16:08:33 -112.985340 0.000000 BFGS: 9793 16:08:33 -112.985340 0.000000 BFGS: 9794 16:08:33 -112.985340 0.000000 BFGS: 9795 16:08:33 -112.985340 0.000000 BFGS: 9796 16:08:33 -112.985340 0.000000 BFGS: 9797 16:08:33 -112.985340 0.000000 BFGS: 9798 16:08:33 -112.985340 0.000000 BFGS: 9799 16:08:33 -112.985340 0.000000 BFGS: 9800 16:08:33 -112.985340 0.000000 BFGS: 9801 16:08:33 -112.985340 0.000000 BFGS: 9802 16:08:33 -112.985340 0.000000 BFGS: 9803 16:08:33 -112.985340 0.000000 BFGS: 9804 16:08:33 -112.985340 0.000000 BFGS: 9805 16:08:33 -112.985340 0.000000 BFGS: 9806 16:08:33 -112.985340 0.000000 BFGS: 9807 16:08:33 -112.985340 0.000000 BFGS: 9808 16:08:33 -112.985340 0.000000 BFGS: 9809 16:08:33 -112.985340 0.000000 BFGS: 9810 16:08:33 -112.985340 0.000000 BFGS: 9811 16:08:33 -112.985340 0.000000 BFGS: 9812 16:08:33 -112.985340 0.000000 BFGS: 9813 16:08:33 -112.985340 0.000000 BFGS: 9814 16:08:33 -112.985340 0.000000 BFGS: 9815 16:08:33 -112.985340 0.000000 BFGS: 9816 16:08:33 -112.985340 0.000000 BFGS: 9817 16:08:33 -112.985340 0.000000 BFGS: 9818 16:08:33 -112.985340 0.000000 BFGS: 9819 16:08:33 -112.985340 0.000000 BFGS: 9820 16:08:33 -112.985340 0.000000 BFGS: 9821 16:08:33 -112.985340 0.000000 BFGS: 9822 16:08:33 -112.985340 0.000000 BFGS: 9823 16:08:33 -112.985340 0.000000 BFGS: 9824 16:08:33 -112.985340 0.000000 BFGS: 9825 16:08:33 -112.985340 0.000000 BFGS: 9826 16:08:33 -112.985340 0.000000 BFGS: 9827 16:08:33 -112.985340 0.000000 BFGS: 9828 16:08:33 -112.985340 0.000000 BFGS: 9829 16:08:33 -112.985340 0.000000 BFGS: 9830 16:08:33 -112.985340 0.000000 BFGS: 9831 16:08:33 -112.985340 0.000000 BFGS: 9832 16:08:33 -112.985340 0.000000 BFGS: 9833 16:08:33 -112.985340 0.000000 BFGS: 9834 16:08:33 -112.985340 0.000000 BFGS: 9835 16:08:33 -112.985340 0.000000 BFGS: 9836 16:08:33 -112.985340 0.000000 BFGS: 9837 16:08:33 -112.985340 0.000000 BFGS: 9838 16:08:33 -112.985340 0.000000 BFGS: 9839 16:08:33 -112.985340 0.000000 BFGS: 9840 16:08:33 -112.985340 0.000000 BFGS: 9841 16:08:33 -112.985340 0.000000 BFGS: 9842 16:08:33 -112.985340 0.000000 BFGS: 9843 16:08:33 -112.985340 0.000000 BFGS: 9844 16:08:33 -112.985340 0.000000 BFGS: 9845 16:08:33 -112.985340 0.000000 BFGS: 9846 16:08:33 -112.985340 0.000000 BFGS: 9847 16:08:33 -112.985340 0.000000 BFGS: 9848 16:08:33 -112.985340 0.000000 BFGS: 9849 16:08:33 -112.985340 0.000000 BFGS: 9850 16:08:33 -112.985340 0.000000 BFGS: 9851 16:08:33 -112.985340 0.000000 BFGS: 9852 16:08:33 -112.985340 0.000000 BFGS: 9853 16:08:33 -112.985340 0.000000 BFGS: 9854 16:08:33 -112.985340 0.000000 BFGS: 9855 16:08:33 -112.985340 0.000000 BFGS: 9856 16:08:33 -112.985340 0.000000 BFGS: 9857 16:08:33 -112.985340 0.000000 BFGS: 9858 16:08:33 -112.985340 0.000000 BFGS: 9859 16:08:33 -112.985340 0.000000 BFGS: 9860 16:08:33 -112.985340 0.000000 BFGS: 9861 16:08:33 -112.985340 0.000000 BFGS: 9862 16:08:33 -112.985340 0.000000 BFGS: 9863 16:08:33 -112.985340 0.000000 BFGS: 9864 16:08:33 -112.985340 0.000000 BFGS: 9865 16:08:33 -112.985340 0.000000 BFGS: 9866 16:08:33 -112.985340 0.000000 BFGS: 9867 16:08:33 -112.985340 0.000000 BFGS: 9868 16:08:33 -112.985340 0.000000 BFGS: 9869 16:08:33 -112.985340 0.000000 BFGS: 9870 16:08:33 -112.985340 0.000000 BFGS: 9871 16:08:33 -112.985340 0.000000 BFGS: 9872 16:08:33 -112.985340 0.000000 BFGS: 9873 16:08:33 -112.985340 0.000000 BFGS: 9874 16:08:33 -112.985340 0.000000 BFGS: 9875 16:08:33 -112.985340 0.000000 BFGS: 9876 16:08:33 -112.985340 0.000000 BFGS: 9877 16:08:33 -112.985340 0.000000 BFGS: 9878 16:08:33 -112.985340 0.000000 BFGS: 9879 16:08:33 -112.985340 0.000000 BFGS: 9880 16:08:33 -112.985340 0.000000 BFGS: 9881 16:08:33 -112.985340 0.000000 BFGS: 9882 16:08:33 -112.985340 0.000000 BFGS: 9883 16:08:33 -112.985340 0.000000 BFGS: 9884 16:08:33 -112.985340 0.000000 BFGS: 9885 16:08:33 -112.985340 0.000000 BFGS: 9886 16:08:33 -112.985340 0.000000 BFGS: 9887 16:08:33 -112.985340 0.000000 BFGS: 9888 16:08:33 -112.985340 0.000000 BFGS: 9889 16:08:33 -112.985340 0.000000 BFGS: 9890 16:08:33 -112.985340 0.000000 BFGS: 9891 16:08:33 -112.985340 0.000000 BFGS: 9892 16:08:33 -112.985340 0.000000 BFGS: 9893 16:08:33 -112.985340 0.000000 BFGS: 9894 16:08:33 -112.985340 0.000000 BFGS: 9895 16:08:33 -112.985340 0.000000 BFGS: 9896 16:08:33 -112.985340 0.000000 BFGS: 9897 16:08:33 -112.985340 0.000000 BFGS: 9898 16:08:33 -112.985340 0.000000 BFGS: 9899 16:08:33 -112.985340 0.000000 BFGS: 9900 16:08:33 -112.985340 0.000000 BFGS: 9901 16:08:33 -112.985340 0.000000 BFGS: 9902 16:08:33 -112.985340 0.000000 BFGS: 9903 16:08:33 -112.985340 0.000000 BFGS: 9904 16:08:33 -112.985340 0.000000 BFGS: 9905 16:08:33 -112.985340 0.000000 BFGS: 9906 16:08:33 -112.985340 0.000000 BFGS: 9907 16:08:33 -112.985340 0.000000 BFGS: 9908 16:08:33 -112.985340 0.000000 BFGS: 9909 16:08:33 -112.985340 0.000000 BFGS: 9910 16:08:33 -112.985340 0.000000 BFGS: 9911 16:08:33 -112.985340 0.000000 BFGS: 9912 16:08:33 -112.985340 0.000000 BFGS: 9913 16:08:33 -112.985340 0.000000 BFGS: 9914 16:08:34 -112.985340 0.000000 BFGS: 9915 16:08:34 -112.985340 0.000000 BFGS: 9916 16:08:34 -112.985340 0.000000 BFGS: 9917 16:08:34 -112.985340 0.000000 BFGS: 9918 16:08:34 -112.985340 0.000000 BFGS: 9919 16:08:34 -112.985340 0.000000 BFGS: 9920 16:08:34 -112.985340 0.000000 BFGS: 9921 16:08:34 -112.985340 0.000000 BFGS: 9922 16:08:34 -112.985340 0.000000 BFGS: 9923 16:08:34 -112.985340 0.000000 BFGS: 9924 16:08:34 -112.985340 0.000000 BFGS: 9925 16:08:34 -112.985340 0.000000 BFGS: 9926 16:08:34 -112.985340 0.000000 BFGS: 9927 16:08:34 -112.985340 0.000000 BFGS: 9928 16:08:34 -112.985340 0.000000 BFGS: 9929 16:08:34 -112.985340 0.000000 BFGS: 9930 16:08:34 -112.985340 0.000000 BFGS: 9931 16:08:34 -112.985340 0.000000 BFGS: 9932 16:08:34 -112.985340 0.000000 BFGS: 9933 16:08:34 -112.985340 0.000000 BFGS: 9934 16:08:34 -112.985340 0.000000 BFGS: 9935 16:08:34 -112.985340 0.000000 BFGS: 9936 16:08:34 -112.985340 0.000000 BFGS: 9937 16:08:34 -112.985340 0.000000 BFGS: 9938 16:08:34 -112.985340 0.000000 BFGS: 9939 16:08:34 -112.985340 0.000000 BFGS: 9940 16:08:34 -112.985340 0.000000 BFGS: 9941 16:08:34 -112.985340 0.000000 BFGS: 9942 16:08:34 -112.985340 0.000000 BFGS: 9943 16:08:34 -112.985340 0.000000 BFGS: 9944 16:08:34 -112.985340 0.000000 BFGS: 9945 16:08:34 -112.985340 0.000000 BFGS: 9946 16:08:34 -112.985340 0.000000 BFGS: 9947 16:08:34 -112.985340 0.000000 BFGS: 9948 16:08:34 -112.985340 0.000000 BFGS: 9949 16:08:34 -112.985340 0.000000 BFGS: 9950 16:08:34 -112.985340 0.000000 BFGS: 9951 16:08:34 -112.985340 0.000000 BFGS: 9952 16:08:34 -112.985340 0.000000 BFGS: 9953 16:08:34 -112.985340 0.000000 BFGS: 9954 16:08:34 -112.985340 0.000000 BFGS: 9955 16:08:34 -112.985340 0.000000 BFGS: 9956 16:08:34 -112.985340 0.000000 BFGS: 9957 16:08:34 -112.985340 0.000000 BFGS: 9958 16:08:34 -112.985340 0.000000 BFGS: 9959 16:08:34 -112.985340 0.000000 BFGS: 9960 16:08:34 -112.985340 0.000000 BFGS: 9961 16:08:34 -112.985340 0.000000 BFGS: 9962 16:08:34 -112.985340 0.000000 BFGS: 9963 16:08:34 -112.985340 0.000000 BFGS: 9964 16:08:34 -112.985340 0.000000 BFGS: 9965 16:08:34 -112.985340 0.000000 BFGS: 9966 16:08:34 -112.985340 0.000000 BFGS: 9967 16:08:34 -112.985340 0.000000 BFGS: 9968 16:08:34 -112.985340 0.000000 BFGS: 9969 16:08:34 -112.985340 0.000000 BFGS: 9970 16:08:34 -112.985340 0.000000 BFGS: 9971 16:08:34 -112.985340 0.000000 BFGS: 9972 16:08:34 -112.985340 0.000000 BFGS: 9973 16:08:34 -112.985340 0.000000 BFGS: 9974 16:08:34 -112.985340 0.000000 BFGS: 9975 16:08:34 -112.985340 0.000000 BFGS: 9976 16:08:34 -112.985340 0.000000 BFGS: 9977 16:08:34 -112.985340 0.000000 BFGS: 9978 16:08:34 -112.985340 0.000000 BFGS: 9979 16:08:34 -112.985340 0.000000 BFGS: 9980 16:08:34 -112.985340 0.000000 BFGS: 9981 16:08:34 -112.985340 0.000000 BFGS: 9982 16:08:34 -112.985340 0.000000 BFGS: 9983 16:08:34 -112.985340 0.000000 BFGS: 9984 16:08:34 -112.985340 0.000000 BFGS: 9985 16:08:34 -112.985340 0.000000 BFGS: 9986 16:08:34 -112.985340 0.000000 BFGS: 9987 16:08:34 -112.985340 0.000000 BFGS: 9988 16:08:34 -112.985340 0.000000 BFGS: 9989 16:08:34 -112.985340 0.000000 BFGS: 9990 16:08:34 -112.985340 0.000000 BFGS: 9991 16:08:34 -112.985340 0.000000 BFGS: 9992 16:08:34 -112.985340 0.000000 BFGS: 9993 16:08:34 -112.985340 0.000000 BFGS: 9994 16:08:34 -112.985340 0.000000 BFGS: 9995 16:08:34 -112.985340 0.000000 BFGS: 9996 16:08:34 -112.985340 0.000000 BFGS: 9997 16:08:34 -112.985340 0.000000 BFGS: 9998 16:08:34 -112.985340 0.000000 BFGS: 9999 16:08:34 -112.985340 0.000000 BFGS: 10000 16:08:34 -112.985340 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.947451663087506e-08 eV/Angstrom Maximum stress component: 1.473709807904946e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.84605396e-01] [0.00000000e+00 7.44511949e-17 4.15394604e-01] [6.66666667e-01 3.33333333e-01 9.17938729e-01] [6.66666667e-01 3.33333333e-01 7.48727937e-01] [3.33333333e-01 6.66666667e-01 2.51272063e-01] [3.33333333e-01 6.66666667e-01 8.20612707e-02]] cellpar = Cell([[4.781943970355113, 9.992753505101171e-17, -2.458192316573949e-16], [-2.3909719851775564, 4.141284957801349, 2.9318521457564397e-16], [-2.8325148098595992e-15, -7.480268915911856e-16, 25.4354699690012]]) forces = [[ 6.62313098e-24 1.74907473e-24 -5.94745166e-08] [ 6.56197349e-24 -6.31652890e-24 5.94745166e-08] [ 3.98611009e-24 2.26590008e-25 -5.94745166e-08] [ 7.44098046e-24 -1.74907473e-24 5.94745166e-08] [ 5.74412402e-24 3.27155946e-24 -5.94745166e-08] [ 6.56197349e-24 -2.26590008e-25 5.94745166e-08]] stress = [-1.24192481e-10 -1.24192481e-10 1.47370981e-09 1.74379077e-24 -3.06760715e-24 2.01711697e-25] energy per atom = -18.830889929227222 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0