element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 323.894411 232.391898 BFGS: 1 15:20:41 167.406039 156.339537 BFGS: 2 15:20:41 134.860865 142.166182 BFGS: 3 15:20:41 117.379384 134.321403 BFGS: 4 15:20:41 100.497870 128.983914 BFGS: 5 15:20:41 86.832525 129.944630 BFGS: 6 15:20:41 74.511586 122.856282 BFGS: 7 15:20:41 65.208766 118.284200 BFGS: 8 15:20:41 55.064135 113.237237 BFGS: 9 15:20:41 37.495821 104.996263 BFGS: 10 15:20:41 23.069340 98.121207 BFGS: 11 15:20:41 9.579243 91.587844 BFGS: 12 15:20:41 -3.865905 84.779917 BFGS: 13 15:20:41 -17.370846 77.606371 BFGS: 14 15:20:41 -30.676649 70.203934 BFGS: 15 15:20:41 -42.204358 63.427183 BFGS: 16 15:20:41 -54.389003 56.164879 BFGS: 17 15:20:41 -64.602950 49.781866 BFGS: 18 15:20:41 -72.473486 44.614757 BFGS: 19 15:20:41 -78.969733 40.213438 BFGS: 20 15:20:41 -84.660026 36.282376 BFGS: 21 15:20:41 -89.408189 32.873017 BFGS: 22 15:20:41 -93.266195 29.959082 BFGS: 23 15:20:41 -96.698936 27.357797 BFGS: 24 15:20:41 -99.612767 25.085232 BFGS: 25 15:20:41 -102.120443 23.081580 BFGS: 26 15:20:41 -104.306116 21.861571 BFGS: 27 15:20:41 -106.181497 20.957161 BFGS: 28 15:20:41 -107.864075 20.133242 BFGS: 29 15:20:41 -109.431670 19.313613 BFGS: 30 15:20:41 -110.816087 18.624545 BFGS: 31 15:20:41 -112.120485 17.926890 BFGS: 32 15:20:41 -113.292279 17.330241 BFGS: 33 15:20:41 -114.404263 16.719162 BFGS: 34 15:20:41 -115.432117 16.149730 BFGS: 35 15:20:41 -116.384939 15.618390 BFGS: 36 15:20:41 -117.271670 15.121631 BFGS: 37 15:20:41 -118.090345 14.683743 BFGS: 38 15:20:41 -118.860783 14.261455 BFGS: 39 15:20:41 -119.585941 13.854536 BFGS: 40 15:20:41 -120.281717 13.431561 BFGS: 41 15:20:41 -120.934555 13.027776 BFGS: 42 15:20:41 -121.547548 12.642669 BFGS: 43 15:20:41 -122.123323 12.275577 BFGS: 44 15:20:41 -122.664817 11.925665 BFGS: 45 15:20:41 -123.173564 11.908084 BFGS: 46 15:20:41 -123.641169 11.324975 BFGS: 47 15:20:41 -124.093476 11.106556 BFGS: 48 15:20:41 -124.517324 10.897500 BFGS: 49 15:20:41 -124.914099 11.055219 BFGS: 50 15:20:41 -125.276392 10.865879 BFGS: 51 15:20:41 -125.615043 10.389130 BFGS: 52 15:20:41 -125.943148 10.265588 BFGS: 53 15:20:41 -126.248578 10.143224 BFGS: 54 15:20:41 -126.533174 10.369890 BFGS: 55 15:20:41 -126.788825 10.248458 BFGS: 56 15:20:41 -127.025705 10.127668 BFGS: 57 15:20:41 -127.243231 9.663698 BFGS: 58 15:20:41 -127.455390 9.888656 BFGS: 59 15:20:41 -127.641228 9.429456 BFGS: 60 15:20:41 -127.821096 9.151977 BFGS: 61 15:20:41 -127.988832 9.038026 BFGS: 62 15:20:41 -128.138870 8.925773 BFGS: 63 15:20:41 -128.274014 8.814979 BFGS: 64 15:20:41 -128.394026 8.705639 BFGS: 65 15:20:41 -128.500563 8.597642 BFGS: 66 15:20:41 -128.593661 8.491010 BFGS: 67 15:20:41 -128.673709 8.385749 BFGS: 68 15:20:41 -128.741674 8.281824 BFGS: 69 15:20:41 -128.797678 8.179263 BFGS: 70 15:20:41 -128.842303 8.078041 BFGS: 71 15:20:41 -128.876390 7.978169 BFGS: 72 15:20:41 -128.900012 7.879652 BFGS: 73 15:20:41 -128.913362 7.782503 BFGS: 74 15:20:41 -128.917178 7.686697 BFGS: 75 15:20:41 -128.911306 7.592270 BFGS: 76 15:20:41 -128.896642 7.499170 BFGS: 77 15:20:41 -128.872966 7.407441 BFGS: 78 15:20:41 -128.840958 7.317031 BFGS: 79 15:20:41 -128.800645 7.227957 BFGS: 80 15:20:41 -128.752185 7.140220 BFGS: 81 15:20:41 -128.695773 7.053796 BFGS: 82 15:20:41 -128.631978 6.968681 BFGS: 83 15:20:41 -128.560516 6.884877 BFGS: 84 15:20:41 -128.482008 6.802355 BFGS: 85 15:20:41 -128.396333 6.721117 BFGS: 86 15:20:41 -128.303658 6.641165 BFGS: 87 15:20:41 -128.203903 6.562461 BFGS: 88 15:20:41 -128.098053 6.484983 BFGS: 89 15:20:41 -127.985721 6.408733 BFGS: 90 15:20:41 -127.866840 6.333714 BFGS: 91 15:20:41 -127.740936 6.259898 BFGS: 92 15:20:41 -127.609742 6.187272 BFGS: 93 15:20:41 -127.472550 6.115803 BFGS: 94 15:20:41 -127.329679 6.045484 BFGS: 95 15:20:41 -127.180835 5.976312 BFGS: 96 15:20:41 -127.026333 5.908260 BFGS: 97 15:20:41 -126.866235 5.841341 BFGS: 98 15:20:41 -126.700664 5.775509 BFGS: 99 15:20:41 -126.529604 5.710758 BFGS: 100 15:20:41 -126.353368 5.647062 BFGS: 101 15:20:41 -126.172123 5.584412 BFGS: 102 15:20:41 -125.985763 5.522795 BFGS: 103 15:20:41 -125.793583 5.462254 BFGS: 104 15:20:41 -125.597308 5.402659 BFGS: 105 15:20:41 -125.395789 5.344058 BFGS: 106 15:20:41 -125.189848 5.286427 BFGS: 107 15:20:41 -124.979359 5.229745 BFGS: 108 15:20:41 -124.763859 5.174013 BFGS: 109 15:20:41 -124.544145 5.119195 BFGS: 110 15:20:41 -124.320416 5.065281 BFGS: 111 15:20:41 -124.092481 5.012259 BFGS: 112 15:20:42 -123.860077 4.960124 BFGS: 113 15:20:42 -123.624112 4.908834 BFGS: 114 15:20:42 -123.384299 4.858389 BFGS: 115 15:20:42 -123.140313 4.808773 BFGS: 116 15:20:42 -122.893163 4.759897 BFGS: 117 15:20:42 -122.642475 4.711884 BFGS: 118 15:20:42 -122.388535 4.664646 BFGS: 119 15:20:42 -122.131661 4.618168 BFGS: 120 15:20:42 -121.871435 4.572438 BFGS: 121 15:20:42 -121.608778 4.527434 BFGS: 122 15:20:42 -121.343465 4.483144 BFGS: 123 15:20:42 -121.076008 4.583146 BFGS: 124 15:20:42 -120.799312 4.396816 BFGS: 125 15:20:42 -120.529847 4.354217 BFGS: 126 15:20:42 -120.259730 4.312423 BFGS: 127 15:20:42 -119.989459 4.271517 BFGS: 128 15:20:42 -119.719572 4.231467 BFGS: 129 15:20:42 -119.449874 4.192243 BFGS: 130 15:20:42 -119.180854 4.153807 BFGS: 131 15:20:42 -118.912315 4.116136 BFGS: 132 15:20:42 -118.644358 4.079196 BFGS: 133 15:20:42 -118.377736 4.042960 BFGS: 134 15:20:42 -118.112066 4.007402 BFGS: 135 15:20:42 -117.847576 3.974989 BFGS: 136 15:20:42 -117.584096 3.945483 BFGS: 137 15:20:42 -117.322366 3.916449 BFGS: 138 15:20:42 -117.061942 3.887873 BFGS: 139 15:20:42 -116.802992 3.859736 BFGS: 140 15:20:42 -116.545676 3.734739 BFGS: 141 15:20:42 -116.296857 3.707085 BFGS: 142 15:20:42 -116.050263 3.679787 BFGS: 143 15:20:42 -115.805493 3.652832 BFGS: 144 15:20:42 -115.562625 3.626204 BFGS: 145 15:20:42 -115.321568 3.599896 BFGS: 146 15:20:42 -115.082415 3.573886 BFGS: 147 15:20:42 -114.845237 3.548168 BFGS: 148 15:20:42 -114.610261 3.522725 BFGS: 149 15:20:42 -114.377419 3.497549 BFGS: 150 15:20:42 -114.146731 3.472627 BFGS: 151 15:20:42 -113.918097 3.447950 BFGS: 152 15:20:42 -113.691708 3.423508 BFGS: 153 15:20:42 -113.467124 3.399294 BFGS: 154 15:20:42 -113.244999 3.375300 BFGS: 155 15:20:42 -113.025165 3.351510 BFGS: 156 15:20:42 -112.807353 3.327925 BFGS: 157 15:20:42 -112.591933 3.304530 BFGS: 158 15:20:42 -112.378530 3.281321 BFGS: 159 15:20:42 -112.167542 3.360604 BFGS: 160 15:20:42 -111.955981 3.235103 BFGS: 161 15:20:42 -111.754908 3.212106 BFGS: 162 15:20:42 -111.556043 3.189254 BFGS: 163 15:20:42 -111.359069 3.166543 BFGS: 164 15:20:42 -111.164009 3.143971 BFGS: 165 15:20:42 -110.971396 3.121528 BFGS: 166 15:20:42 -110.780555 3.099216 BFGS: 167 15:20:42 -110.592082 3.181294 BFGS: 168 15:20:42 -110.403083 3.054619 BFGS: 169 15:20:42 -110.223884 3.032422 BFGS: 170 15:20:42 -110.046019 2.711490 BFGS: 171 15:20:42 -109.893479 2.982636 BFGS: 172 15:20:42 -109.737820 2.671387 BFGS: 173 15:20:42 -109.602230 2.651363 BFGS: 174 15:20:42 -109.468005 2.631325 BFGS: 175 15:20:42 -109.334346 2.611303 BFGS: 176 15:20:42 -109.201676 2.591296 BFGS: 177 15:20:42 -109.069368 2.571341 BFGS: 178 15:20:43 -108.938055 2.551387 BFGS: 179 15:20:43 -108.807325 2.531469 BFGS: 180 15:20:43 -108.677155 2.511590 BFGS: 181 15:20:43 -108.547453 2.491756 BFGS: 182 15:20:43 -108.418150 2.471972 BFGS: 183 15:20:43 -108.289179 2.452243 BFGS: 184 15:20:43 -108.160264 2.432574 BFGS: 185 15:20:43 -108.031556 2.412980 BFGS: 186 15:20:43 -107.902956 2.393452 BFGS: 187 15:20:43 -107.774604 2.373981 BFGS: 188 15:20:43 -107.646006 2.354591 BFGS: 189 15:20:43 -107.517492 2.335269 BFGS: 190 15:20:43 -107.388568 2.316026 BFGS: 191 15:20:43 -107.258959 2.296892 BFGS: 192 15:20:43 -107.129571 2.277814 BFGS: 193 15:20:43 -106.999814 2.258817 BFGS: 194 15:20:43 -106.869562 2.239904 BFGS: 195 15:20:43 -106.738730 2.221077 BFGS: 196 15:20:43 -106.607255 2.202336 BFGS: 197 15:20:43 -106.474962 2.183681 BFGS: 198 15:20:43 -106.341999 2.165110 BFGS: 199 15:20:43 -106.208216 2.146623 BFGS: 200 15:20:43 -106.073202 2.128222 BFGS: 201 15:20:43 -105.937568 2.109900 BFGS: 202 15:20:43 -105.800934 2.091656 BFGS: 203 15:20:43 -105.663264 2.073490 BFGS: 204 15:20:43 -105.524389 2.055403 BFGS: 205 15:20:43 -105.384604 2.037395 BFGS: 206 15:20:43 -105.244414 2.019552 BFGS: 207 15:20:43 -105.103813 2.001866 BFGS: 208 15:20:43 -104.962772 1.984332 BFGS: 209 15:20:43 -104.821098 1.966951 BFGS: 210 15:20:43 -104.679175 1.949701 BFGS: 211 15:20:43 -104.536803 1.932584 BFGS: 212 15:20:43 -104.393575 1.915622 BFGS: 213 15:20:43 -104.250291 1.898752 BFGS: 214 15:20:43 -104.106568 1.881994 BFGS: 215 15:20:43 -103.962395 1.865345 BFGS: 216 15:20:43 -103.817590 1.848810 BFGS: 217 15:20:43 -103.672546 1.832357 BFGS: 218 15:20:43 -103.527078 1.815994 BFGS: 219 15:20:43 -103.381189 1.799715 BFGS: 220 15:20:43 -103.234892 1.783515 BFGS: 221 15:20:43 -103.088100 1.767391 BFGS: 222 15:20:43 -102.941011 1.758036 BFGS: 223 15:20:43 -102.793135 1.763060 BFGS: 224 15:20:43 -102.645293 1.767376 BFGS: 225 15:20:43 -102.497084 1.770980 BFGS: 226 15:20:43 -102.348218 1.773913 BFGS: 227 15:20:43 -102.199188 1.776139 BFGS: 228 15:20:43 -102.049817 1.777659 BFGS: 229 15:20:43 -101.900091 1.778482 BFGS: 230 15:20:43 -101.750018 1.778615 BFGS: 231 15:20:43 -101.599610 1.778065 BFGS: 232 15:20:43 -101.448849 1.776839 BFGS: 233 15:20:43 -101.297659 1.774947 BFGS: 234 15:20:43 -101.145782 1.772400 BFGS: 235 15:20:43 -100.993785 1.769203 BFGS: 236 15:20:43 -100.841643 1.765368 BFGS: 237 15:20:44 -100.689142 1.760904 BFGS: 238 15:20:44 -100.536273 1.755821 BFGS: 239 15:20:44 -100.383036 1.750129 BFGS: 240 15:20:44 -100.229423 1.743838 BFGS: 241 15:20:44 -100.075126 1.736961 BFGS: 242 15:20:44 -99.920642 1.729501 BFGS: 243 15:20:44 -99.765829 1.721470 BFGS: 244 15:20:44 -99.610523 1.712879 BFGS: 245 15:20:44 -99.454835 1.703741 BFGS: 246 15:20:44 -99.298582 1.694057 BFGS: 247 15:20:44 -99.141876 1.683840 BFGS: 248 15:20:44 -98.984919 1.673100 BFGS: 249 15:20:44 -98.827506 1.661845 BFGS: 250 15:20:44 -98.669631 1.650086 BFGS: 251 15:20:44 -98.511260 1.637855 BFGS: 252 15:20:44 -98.352457 1.625107 BFGS: 253 15:20:44 -98.192800 1.611881 BFGS: 254 15:20:44 -98.033225 1.598185 BFGS: 255 15:20:44 -97.872992 1.584030 BFGS: 256 15:20:44 -97.712281 1.569425 BFGS: 257 15:20:44 -97.551108 1.554377 BFGS: 258 15:20:44 -97.389275 1.538898 BFGS: 259 15:20:44 -97.227177 1.522997 BFGS: 260 15:20:44 -97.064440 1.506685 BFGS: 261 15:20:44 -96.901471 1.489971 BFGS: 262 15:20:44 -96.738074 1.472867 BFGS: 263 15:20:44 -96.574290 1.455384 BFGS: 264 15:20:44 -96.410030 1.437534 BFGS: 265 15:20:44 -96.245605 1.419329 BFGS: 266 15:20:44 -96.080732 1.400780 BFGS: 267 15:20:44 -95.915600 1.381903 BFGS: 268 15:20:44 -95.750208 1.362711 BFGS: 269 15:20:44 -95.584409 1.343218 BFGS: 270 15:20:44 -95.418596 1.323439 BFGS: 271 15:20:44 -95.252648 1.303391 BFGS: 272 15:20:44 -95.086579 1.283089 BFGS: 273 15:20:44 -94.920363 1.262552 BFGS: 274 15:20:44 -94.754206 1.241801 BFGS: 275 15:20:44 -94.588080 1.220848 BFGS: 276 15:20:44 -94.422014 1.199719 BFGS: 277 15:20:44 -94.256076 1.178431 BFGS: 278 15:20:44 -94.090304 1.157009 BFGS: 279 15:20:44 -93.924751 1.135474 BFGS: 280 15:20:44 -93.759512 1.119231 BFGS: 281 15:20:44 -93.594464 1.114140 BFGS: 282 15:20:44 -93.429602 1.109103 BFGS: 283 15:20:44 -93.265260 1.104122 BFGS: 284 15:20:44 -93.101369 1.099188 BFGS: 285 15:20:44 -92.938167 1.094307 BFGS: 286 15:20:44 -92.775534 1.089471 BFGS: 287 15:20:44 -92.613340 1.084677 BFGS: 288 15:20:44 -92.451964 1.079925 BFGS: 289 15:20:44 -92.291291 1.075212 BFGS: 290 15:20:44 -92.131359 1.070536 BFGS: 291 15:20:44 -91.972216 1.073765 BFGS: 292 15:20:44 -91.813900 1.077704 BFGS: 293 15:20:44 -91.656448 1.081239 BFGS: 294 15:20:44 -91.499821 1.084360 BFGS: 295 15:20:44 -91.343560 1.087069 BFGS: 296 15:20:44 -91.188938 1.089359 BFGS: 297 15:20:44 -91.035323 1.091229 BFGS: 298 15:20:44 -90.882760 1.092679 BFGS: 299 15:20:44 -90.731265 1.093710 BFGS: 300 15:20:44 -90.580882 1.094324 BFGS: 301 15:20:45 -90.431640 1.094525 BFGS: 302 15:20:45 -90.283558 1.094317 BFGS: 303 15:20:45 -90.136668 1.093704 BFGS: 304 15:20:45 -89.990984 1.092694 BFGS: 305 15:20:45 -89.846548 1.091294 BFGS: 306 15:20:45 -89.703365 1.089509 BFGS: 307 15:20:45 -89.561469 1.087349 BFGS: 308 15:20:45 -89.420862 1.084822 BFGS: 309 15:20:45 -89.281584 1.081935 BFGS: 310 15:20:45 -89.143552 1.078700 BFGS: 311 15:20:45 -89.006953 1.075122 BFGS: 312 15:20:45 -88.871715 1.071216 BFGS: 313 15:20:45 -88.737848 1.066988 BFGS: 314 15:20:45 -88.605366 1.062448 BFGS: 315 15:20:45 -88.474276 1.057607 BFGS: 316 15:20:45 -88.344578 1.052477 BFGS: 317 15:20:45 -88.216282 1.047066 BFGS: 318 15:20:45 -88.089389 1.041383 BFGS: 319 15:20:45 -87.963908 1.035441 BFGS: 320 15:20:45 -87.839828 1.029248 BFGS: 321 15:20:45 -87.716553 1.022815 BFGS: 322 15:20:45 -87.595295 1.016145 BFGS: 323 15:20:45 -87.481235 1.007112 BFGS: 324 15:20:45 -87.368212 0.997958 BFGS: 325 15:20:45 -87.256394 0.988689 BFGS: 326 15:20:45 -87.145847 0.979315 BFGS: 327 15:20:45 -87.036550 0.969842 BFGS: 328 15:20:45 -86.928380 0.960283 BFGS: 329 15:20:45 -86.821331 0.950641 BFGS: 330 15:20:45 -86.715368 0.940927 BFGS: 331 15:20:45 -86.610295 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0.008383 BFGS: 9795 15:21:42 -68.238268 0.010537 BFGS: 9796 15:21:42 -68.238854 0.010525 BFGS: 9797 15:21:42 -68.321887 0.009514 BFGS: 9798 15:21:42 -68.281822 0.008953 BFGS: 9799 15:21:42 -68.198861 0.011360 BFGS: 9800 15:21:42 -68.248707 0.008501 BFGS: 9801 15:21:42 -68.230394 0.010698 BFGS: 9802 15:21:42 -68.241960 0.008411 BFGS: 9803 15:21:42 -68.237158 0.010559 BFGS: 9804 15:21:42 -68.240422 0.008390 BFGS: 9805 15:21:42 -68.238716 0.010527 BFGS: 9806 15:21:42 -68.240063 0.008385 BFGS: 9807 15:21:42 -68.239840 0.008382 BFGS: 9808 15:21:42 -68.159718 0.009636 BFGS: 9809 15:21:42 -68.078280 0.014091 BFGS: 9810 15:21:42 -68.125692 0.013000 BFGS: 9811 15:21:42 -68.206088 0.011217 BFGS: 9812 15:21:42 -68.288452 0.015864 BFGS: 9813 15:21:42 -68.229742 0.010716 BFGS: 9814 15:21:42 -68.246227 0.008467 BFGS: 9815 15:21:42 -68.240212 0.008385 BFGS: 9816 15:21:42 -68.158978 0.012250 BFGS: 9817 15:21:42 -68.213641 0.011056 BFGS: 9818 15:21:42 -68.294969 0.009147 BFGS: 9819 15:21:42 -68.261176 0.015425 BFGS: 9820 15:21:42 -68.209105 0.010369 BFGS: 9821 15:21:42 -68.155126 0.012351 BFGS: 9822 15:21:42 -68.181557 0.011760 BFGS: 9823 15:21:42 -68.262195 0.008687 BFGS: 9824 15:21:42 -68.232177 0.010668 BFGS: 9825 15:21:42 -68.250280 0.008522 BFGS: 9826 15:21:42 -68.243512 0.008429 BFGS: 9827 15:21:42 -68.162891 0.012175 BFGS: 9828 15:21:42 -68.216546 0.010998 BFGS: 9829 15:21:42 -68.297268 0.009185 BFGS: 9830 15:21:42 -68.262304 0.008691 BFGS: 9831 15:21:42 -68.181655 0.011757 BFGS: 9832 15:21:42 -68.232281 0.010665 BFGS: 9833 15:21:42 -68.313032 0.009413 BFGS: 9834 15:21:42 -68.275529 0.008878 BFGS: 9835 15:21:42 -68.194863 0.011467 BFGS: 9836 15:21:42 -68.244129 0.008439 BFGS: 9837 15:21:42 -68.226341 0.010789 BFGS: 9838 15:21:42 -68.238160 0.010814 BFGS: 9839 15:21:42 -68.230841 0.010695 BFGS: 9840 15:21:42 -68.233410 0.010641 BFGS: 9841 15:21:42 -68.314335 0.009431 BFGS: 9842 15:21:42 -68.276584 0.008892 BFGS: 9843 15:21:42 -68.195739 0.011447 BFGS: 9844 15:21:42 -68.244967 0.008450 BFGS: 9845 15:21:42 -68.227107 0.010773 BFGS: 9846 15:21:42 -68.237747 0.010550 BFGS: 9847 15:21:42 -68.318662 0.009496 BFGS: 9848 15:21:42 -68.280235 0.008945 BFGS: 9849 15:21:42 -68.199404 0.011367 BFGS: 9850 15:21:42 -68.248038 0.008494 BFGS: 9851 15:21:42 -68.230048 0.010711 BFGS: 9852 15:21:43 -68.241409 0.008402 BFGS: 9853 15:21:43 -68.236674 0.010572 BFGS: 9854 15:21:43 -68.239895 0.008381 BFGS: 9855 15:21:43 -68.238204 0.010540 BFGS: 9856 15:21:43 -68.239541 0.008376 BFGS: 9857 15:21:43 -68.238562 0.010533 BFGS: 9858 15:21:43 -68.240529 0.015092 BFGS: 9859 15:21:43 -68.238601 0.010532 BFGS: 9860 15:21:43 -68.238629 0.010532 BFGS: 9861 15:21:43 -68.328943 0.016448 BFGS: 9862 15:21:43 -68.261816 0.008636 BFGS: 9863 15:21:43 -68.241195 0.008398 BFGS: 9864 15:21:43 -68.152321 0.012197 BFGS: 9865 15:21:43 -68.215288 0.010972 BFGS: 9866 15:21:43 -68.304040 0.009150 BFGS: 9867 15:21:43 -68.264540 0.008673 BFGS: 9868 15:21:43 -68.175928 0.011737 BFGS: 9869 15:21:43 -68.233215 0.010631 BFGS: 9870 15:21:43 -68.321662 0.009380 BFGS: 9871 15:21:43 -68.278872 0.008852 BFGS: 9872 15:21:43 -68.190487 0.011452 BFGS: 9873 15:21:43 -68.245365 0.008451 BFGS: 9874 15:21:43 -68.226906 0.010749 BFGS: 9875 15:21:43 -68.238193 0.010534 BFGS: 9876 15:21:43 -68.326280 0.009452 BFGS: 9877 15:21:43 -68.283168 0.008912 BFGS: 9878 15:21:43 -68.195136 0.011365 BFGS: 9879 15:21:43 -68.248960 0.008497 BFGS: 9880 15:21:43 -68.230235 0.010684 BFGS: 9881 15:21:43 -68.242284 0.008416 BFGS: 9882 15:21:43 -68.237462 0.010547 BFGS: 9883 15:21:43 -68.240789 0.008398 BFGS: 9884 15:21:43 -68.239093 0.010516 BFGS: 9885 15:21:43 -68.240444 0.008393 BFGS: 9886 15:21:43 -68.241299 0.015107 BFGS: 9887 15:21:43 -68.239944 0.008386 BFGS: 9888 15:21:43 -68.239095 0.010518 BFGS: 9889 15:21:43 -68.239910 0.008385 BFGS: 9890 15:21:43 -68.239890 0.008385 BFGS: 9891 15:21:43 -68.236675 0.010590 BFGS: 9892 15:21:43 -68.238371 0.010539 BFGS: 9893 15:21:43 -68.244026 0.008485 BFGS: 9894 15:21:43 -68.241285 0.008417 BFGS: 9895 15:21:43 -68.236187 0.010604 BFGS: 9896 15:21:43 -68.238934 0.010524 BFGS: 9897 15:21:43 -68.245436 0.008513 BFGS: 9898 15:21:43 -68.242093 0.008433 BFGS: 9899 15:21:43 -68.235660 0.010619 BFGS: 9900 15:21:43 -68.239967 0.008383 BFGS: 9901 15:21:43 -68.238193 0.010546 BFGS: 9902 15:21:43 -68.238850 0.010527 BFGS: 9903 15:21:43 -68.247569 0.008555 BFGS: 9904 15:21:43 -68.242943 0.008449 BFGS: 9905 15:21:43 -68.234609 0.010647 BFGS: 9906 15:21:43 -68.240116 0.008385 BFGS: 9907 15:21:43 -68.238010 0.010551 BFGS: 9908 15:21:43 -68.239645 0.008375 BFGS: 9909 15:21:43 -68.238594 0.010535 BFGS: 9910 15:21:43 -68.238781 0.010530 BFGS: 9911 15:21:43 -68.249102 0.008582 BFGS: 9912 15:21:43 -68.243544 0.008459 BFGS: 9913 15:21:43 -68.233823 0.010667 BFGS: 9914 15:21:43 -68.240204 0.008386 BFGS: 9915 15:21:43 -68.237858 0.010556 BFGS: 9916 15:21:43 -68.239651 0.008374 BFGS: 9917 15:21:43 -68.238549 0.010537 BFGS: 9918 15:21:43 -68.239530 0.008372 BFGS: 9919 15:21:43 -68.238695 0.010533 BFGS: 9920 15:21:43 -68.238741 0.010531 BFGS: 9921 15:21:43 -68.244616 0.008489 BFGS: 9922 15:21:43 -68.241694 0.008421 BFGS: 9923 15:21:43 -68.236324 0.010601 BFGS: 9924 15:21:43 -68.239993 0.008382 BFGS: 9925 15:21:43 -68.238415 0.010541 BFGS: 9926 15:21:43 -68.239709 0.008376 BFGS: 9927 15:21:43 -68.239533 0.008372 BFGS: 9928 15:21:43 -68.232443 0.010700 BFGS: 9929 15:21:43 -68.237053 0.010576 BFGS: 9930 15:21:43 -68.252345 0.008641 BFGS: 9931 15:21:43 -68.244190 0.008468 BFGS: 9932 15:21:43 -68.231682 0.010720 BFGS: 9933 15:21:43 -68.239915 0.008380 BFGS: 9934 15:21:43 -68.237088 0.010575 BFGS: 9935 15:21:43 -68.238450 0.010539 BFGS: 9936 15:21:43 -68.255473 0.008698 BFGS: 9937 15:21:43 -68.245967 0.008501 BFGS: 9938 15:21:43 -68.230187 0.010758 BFGS: 9939 15:21:43 -68.240365 0.008387 BFGS: 9940 15:21:43 -68.236965 0.010579 BFGS: 9941 15:21:43 -68.239450 0.008369 BFGS: 9942 15:21:43 -68.238124 0.010548 BFGS: 9943 15:21:43 -68.238492 0.010539 BFGS: 9944 15:21:43 -68.257806 0.008740 BFGS: 9945 15:21:43 -68.246930 0.008518 BFGS: 9946 15:21:43 -68.229016 0.010788 BFGS: 9947 15:21:43 -68.240524 0.008390 BFGS: 9948 15:21:43 -68.237949 0.010797 BFGS: 9949 15:21:43 -68.230119 0.010743 BFGS: 9950 15:21:43 -68.233361 0.010665 BFGS: 9951 15:21:43 -68.270059 0.011950 BFGS: 9952 15:21:43 -68.251294 0.015284 BFGS: 9953 15:21:43 -68.205423 0.011332 BFGS: 9954 15:21:43 -68.223284 0.010897 BFGS: 9955 15:21:43 -68.274014 0.015703 BFGS: 9956 15:21:43 -68.237618 0.010558 BFGS: 9957 15:21:43 -68.246455 0.008488 BFGS: 9958 15:21:43 -68.242996 0.008430 BFGS: 9959 15:21:43 -68.215863 0.011074 BFGS: 9960 15:21:43 -68.234112 0.010640 BFGS: 9961 15:21:43 -68.280944 0.013362 BFGS: 9962 15:21:43 -68.254298 0.008620 BFGS: 9963 15:21:43 -68.213866 0.011121 BFGS: 9964 15:21:43 -68.239620 0.008372 BFGS: 9965 15:21:43 -68.233130 0.010717 BFGS: 9966 15:21:43 -68.218515 0.011002 BFGS: 9967 15:21:43 -68.225298 0.010843 BFGS: 9968 15:21:43 -68.294942 0.016064 BFGS: 9969 15:21:43 -68.244037 0.008442 BFGS: 9970 15:21:43 -68.230941 0.010713 BFGS: 9971 15:21:43 -68.239426 0.008367 BFGS: 9972 15:21:43 -68.235986 0.010597 BFGS: 9973 15:21:43 -68.237688 0.010558 BFGS: 9974 15:21:43 -68.305279 0.015227 BFGS: 9975 15:21:43 -68.266149 0.015542 BFGS: 9976 15:21:43 -68.188907 0.010155 BFGS: 9977 15:21:43 -68.161038 0.014238 BFGS: 9978 15:21:43 -68.179674 0.011918 BFGS: 9979 15:21:43 -68.257102 0.008658 BFGS: 9980 15:21:43 -68.230861 0.010708 BFGS: 9981 15:21:43 -68.245715 0.008474 BFGS: 9982 15:21:43 -68.240102 0.008384 BFGS: 9983 15:21:43 -68.190250 0.011658 BFGS: 9984 15:21:43 -68.225072 0.010839 BFGS: 9985 15:21:43 -68.302803 0.013335 BFGS: 9986 15:21:43 -68.260729 0.008714 BFGS: 9987 15:21:43 -68.188116 0.011707 BFGS: 9988 15:21:43 -68.234325 0.010629 BFGS: 9989 15:21:43 -68.312207 0.013759 BFGS: 9990 15:21:43 -68.267724 0.008825 BFGS: 9991 15:21:43 -68.189713 0.011668 BFGS: 9992 15:21:43 -68.239124 0.010826 BFGS: 9993 15:21:43 -68.214668 0.011079 BFGS: 9994 15:21:43 -68.225515 0.010829 BFGS: 9995 15:21:43 -68.303531 0.011629 BFGS: 9996 15:21:43 -68.262489 0.008740 BFGS: 9997 15:21:43 -68.184360 0.011794 BFGS: 9998 15:21:43 -68.234419 0.010627 BFGS: 9999 15:21:43 -68.312545 0.012130 BFGS: 10000 15:21:43 -68.269229 0.008847 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0020691074731376165 eV/Angstrom Maximum stress component: 7.417943554580877e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.25316864e-01 0.00000000e+00 7.50142101e-01] [3.74683136e-01 1.00000000e+00 2.49857899e-01] [1.25316864e-01 5.00000000e-01 7.50142101e-01] [8.74683136e-01 5.00000000e-01 2.49857899e-01] [1.24932608e-01 4.14887310e-18 7.49373762e-01] [8.75067392e-01 1.00000000e+00 2.50626238e-01] [6.24932608e-01 5.00000000e-01 7.49373762e-01] [3.75067392e-01 5.00000000e-01 2.50626238e-01] [1.24760794e-01 7.49832929e-01 2.50096629e-01] [8.75239206e-01 7.49832929e-01 7.49903371e-01] [6.24760794e-01 2.49832929e-01 2.50096629e-01] [3.75239206e-01 2.49832929e-01 7.49903371e-01] [8.75239206e-01 2.50167071e-01 7.49903371e-01] [1.24760794e-01 2.50167071e-01 2.50096629e-01] [3.75239206e-01 7.50167071e-01 7.49903371e-01] [6.24760794e-01 7.50167071e-01 2.50096629e-01]] cellpar = Cell([[18.652224733049085, -2.402732326712703e-15, 5.434927439541707], [1.6598247429722914e-15, 18.4723788544316, 1.3331926274076792e-14], [-2.40855028680115, 8.80813010943007e-15, 8.730596966893554]]) forces = [[-2.50532067e-04 3.57088271e-19 2.87535804e-04] [ 2.50532067e-04 -3.57088271e-19 -2.87535804e-04] [-2.50532067e-04 3.57088271e-19 2.87535804e-04] [ 2.50532067e-04 -3.57088271e-19 -2.87535804e-04] [ 7.21743320e-05 1.83586151e-18 2.06910747e-03] [-7.21743320e-05 -1.83586151e-18 -2.06910747e-03] [ 7.21743320e-05 1.83586151e-18 2.06910747e-03] [-7.21743320e-05 -1.83586151e-18 -2.06910747e-03] [ 1.71200582e-03 8.06052660e-06 -5.40990179e-04] [-1.71200582e-03 8.06052660e-06 5.40990179e-04] [ 1.71200582e-03 8.06052660e-06 -5.40990179e-04] [-1.71200582e-03 8.06052660e-06 5.40990179e-04] [-1.71200582e-03 -8.06052660e-06 5.40990179e-04] [ 1.71200582e-03 -8.06052660e-06 -5.40990179e-04] [-1.71200582e-03 -8.06052660e-06 5.40990179e-04] [ 1.71200582e-03 -8.06052660e-06 -5.40990179e-04]] stress = [ 1.01180866e-05 -4.43025307e-05 -7.94514855e-06 -7.18049293e-20 7.41794355e-05 -5.97498844e-20] energy per atom = -4.266826826597427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_aP1_2_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.