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_AlO__SM_466046725502_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 16:49:50 -123.048221 11.622040 BFGS: 1 16:49:50 -123.009266 15.999499 BFGS: 2 16:49:50 -122.177309 16.833949 BFGS: 3 16:49:50 -121.463227 17.507351 BFGS: 4 16:49:50 -120.848951 18.040409 BFGS: 5 16:49:50 -120.319779 18.629489 BFGS: 6 16:49:50 -119.859466 19.056598 BFGS: 7 16:49:50 -119.465120 19.757324 BFGS: 8 16:49:50 -119.125111 20.313097 BFGS: 9 16:49:50 -118.827635 20.745199 BFGS: 10 16:49:50 -118.567954 21.064112 BFGS: 11 16:49:50 -118.345834 21.280059 BFGS: 12 16:49:50 -118.149915 21.409142 BFGS: 13 16:49:50 -117.978305 21.461688 BFGS: 14 16:49:50 -117.825788 21.446825 BFGS: 15 16:49:50 -117.689532 21.372119 BFGS: 16 16:49:50 -117.569793 21.241064 BFGS: 17 16:49:50 -117.458959 21.065468 BFGS: 18 16:49:50 -117.354628 20.850887 BFGS: 19 16:49:50 -117.254727 20.602302 BFGS: 20 16:49:50 -117.157378 20.324205 BFGS: 21 16:49:50 -117.061969 20.019675 BFGS: 22 16:49:50 -116.965782 19.693474 BFGS: 23 16:49:50 -116.864119 19.348831 BFGS: 24 16:49:50 -116.762541 18.988674 BFGS: 25 16:49:50 -116.656672 18.615602 BFGS: 26 16:49:50 -116.545567 18.231956 BFGS: 27 16:49:50 -116.428456 17.839858 BFGS: 28 16:49:50 -116.303335 17.441178 BFGS: 29 16:49:50 -116.172566 17.038765 BFGS: 30 16:49:50 -116.034760 16.636887 BFGS: 31 16:49:50 -115.890972 16.236762 BFGS: 32 16:49:50 -115.740413 15.839571 BFGS: 33 16:49:50 -115.581718 15.446240 BFGS: 34 16:49:50 -115.417502 15.057556 BFGS: 35 16:49:50 -115.246487 14.674164 BFGS: 36 16:49:50 -115.068780 14.296591 BFGS: 37 16:49:50 -114.884493 13.925289 BFGS: 38 16:49:50 -114.693786 13.560614 BFGS: 39 16:49:50 -114.496800 13.202851 BFGS: 40 16:49:50 -114.293768 12.852220 BFGS: 41 16:49:50 -114.085067 12.508595 BFGS: 42 16:49:50 -113.868379 12.167282 BFGS: 43 16:49:50 -113.647535 11.833789 BFGS: 44 16:49:50 -113.420770 11.508154 BFGS: 45 16:49:50 -113.189664 11.190439 BFGS: 46 16:49:50 -112.953830 10.880565 BFGS: 47 16:49:50 -112.713534 10.578472 BFGS: 48 16:49:50 -112.469043 10.284084 BFGS: 49 16:49:50 -112.220611 9.997318 BFGS: 50 16:49:50 -111.968511 9.718069 BFGS: 51 16:49:50 -111.711690 9.446221 BFGS: 52 16:49:50 -111.453010 9.181651 BFGS: 53 16:49:50 -111.191425 8.924234 BFGS: 54 16:49:50 -110.927111 8.673821 BFGS: 55 16:49:50 -110.660364 8.429730 BFGS: 56 16:49:50 -110.391430 8.192406 BFGS: 57 16:49:50 -110.120526 7.961708 BFGS: 58 16:49:50 -109.847885 7.737483 BFGS: 59 16:49:50 -109.573722 7.519583 BFGS: 60 16:49:50 -109.298251 7.307857 BFGS: 61 16:49:50 -109.021673 7.102159 BFGS: 62 16:49:50 -108.744186 6.902340 BFGS: 63 16:49:50 -108.465987 6.708253 BFGS: 64 16:49:50 -108.187253 6.519758 BFGS: 65 16:49:50 -107.908174 6.336706 BFGS: 66 16:49:50 -107.628902 6.158968 BFGS: 67 16:49:50 -107.349635 5.986396 BFGS: 68 16:49:50 -107.070521 5.818859 BFGS: 69 16:49:50 -106.791711 5.656230 BFGS: 70 16:49:50 -106.513358 5.498380 BFGS: 71 16:49:50 -106.235610 5.345184 BFGS: 72 16:49:50 -105.958602 5.196522 BFGS: 73 16:49:50 -105.682472 5.052276 BFGS: 74 16:49:50 -105.407342 4.912335 BFGS: 75 16:49:50 -105.133331 4.776590 BFGS: 76 16:49:50 -104.860571 4.644933 BFGS: 77 16:49:50 -104.589185 4.517259 BFGS: 78 16:49:50 -104.319269 4.393472 BFGS: 79 16:49:50 -104.050925 4.273483 BFGS: 80 16:49:50 -103.784276 4.157191 BFGS: 81 16:49:50 -103.519414 4.044512 BFGS: 82 16:49:50 -103.256422 3.935367 BFGS: 83 16:49:50 -102.995406 3.829670 BFGS: 84 16:49:50 -102.736460 3.727345 BFGS: 85 16:49:50 -102.479654 3.628321 BFGS: 86 16:49:51 -102.225081 3.532527 BFGS: 87 16:49:51 -101.972827 3.439899 BFGS: 88 16:49:51 -101.722966 3.350373 BFGS: 89 16:49:51 -101.475573 3.263896 BFGS: 90 16:49:51 -101.230722 3.180407 BFGS: 91 16:49:51 -100.988489 3.099856 BFGS: 92 16:49:51 -100.748943 3.022196 BFGS: 93 16:49:51 -100.512156 2.947384 BFGS: 94 16:49:51 -100.279116 2.875461 BFGS: 95 16:49:51 -100.051693 2.808539 BFGS: 96 16:49:51 -99.827335 2.744390 BFGS: 97 16:49:51 -99.606105 2.682986 BFGS: 98 16:49:51 -99.388084 2.624311 BFGS: 99 16:49:51 -99.173326 2.568349 BFGS: 100 16:49:51 -98.961912 2.515094 BFGS: 101 16:49:51 -98.753904 2.464536 BFGS: 102 16:49:51 -98.549378 2.416678 BFGS: 103 16:49:51 -98.348396 2.371522 BFGS: 104 16:49:51 -98.151033 2.329076 BFGS: 105 16:49:51 -97.956240 2.289356 BFGS: 106 16:49:51 -97.766344 2.252400 BFGS: 107 16:49:51 -97.580285 2.218210 BFGS: 108 16:49:51 -97.397561 2.186846 BFGS: 109 16:49:51 -97.238236 2.170034 BFGS: 110 16:49:51 -97.083617 2.156604 BFGS: 111 16:49:51 -96.933811 2.146646 BFGS: 112 16:49:51 -96.788919 2.140271 BFGS: 113 16:49:51 -96.649053 2.137604 BFGS: 114 16:49:51 -96.514337 2.138797 BFGS: 115 16:49:51 -96.384344 2.144118 BFGS: 116 16:49:51 -96.260462 2.153626 BFGS: 117 16:49:51 -96.142311 2.167665 BFGS: 118 16:49:51 -96.030196 2.186580 BFGS: 119 16:49:51 -95.924522 2.210812 BFGS: 120 16:49:51 -95.825850 2.240944 BFGS: 121 16:49:51 -95.734964 2.277781 BFGS: 122 16:49:51 -95.653025 2.322467 BFGS: 123 16:49:51 -95.581846 2.376741 BFGS: 124 16:49:51 -95.524493 2.443481 BFGS: 125 16:49:51 -95.486876 2.528108 BFGS: 126 16:49:51 -95.483290 2.643546 BFGS: 127 16:49:51 -95.573454 2.843371 BFGS: 128 16:49:51 -95.738911 2.942765 BFGS: 129 16:49:51 -95.980248 3.016033 BFGS: 130 16:49:51 -96.175571 3.049182 BFGS: 131 16:49:51 -96.354072 3.067333 BFGS: 132 16:49:51 -96.524821 3.078273 BFGS: 133 16:49:51 -96.691021 3.084514 BFGS: 134 16:49:51 -96.757736 3.084774 BFGS: 135 16:49:51 -96.854900 3.083902 BFGS: 136 16:49:51 -96.885703 3.082836 BFGS: 137 16:49:51 -97.015130 3.076913 BFGS: 138 16:49:51 -97.178361 3.067979 BFGS: 139 16:49:51 -97.349165 3.057066 BFGS: 140 16:49:51 -97.531318 3.044241 BFGS: 141 16:49:51 -97.727652 3.029405 BFGS: 142 16:49:51 -97.940731 3.012423 BFGS: 143 16:49:51 -98.173019 2.993105 BFGS: 144 16:49:51 -98.427043 2.971220 BFGS: 145 16:49:51 -98.705529 2.946475 BFGS: 146 16:49:51 -99.011556 2.918509 BFGS: 147 16:49:51 -99.348706 2.886885 BFGS: 148 16:49:51 -99.721272 2.851048 BFGS: 149 16:49:51 -100.134563 2.810285 BFGS: 150 16:49:51 -100.596671 2.763637 BFGS: 151 16:49:51 -101.133098 2.500402 BFGS: 152 16:49:51 -101.705270 2.327491 BFGS: 153 16:49:51 -102.232557 2.209335 BFGS: 154 16:49:51 -102.737247 2.116725 BFGS: 155 16:49:51 -103.227737 2.038093 BFGS: 156 16:49:51 -103.707973 1.967674 BFGS: 157 16:49:51 -104.180034 1.902236 BFGS: 158 16:49:51 -104.645089 1.839820 BFGS: 159 16:49:51 -105.103770 1.779186 BFGS: 160 16:49:51 -105.556410 1.719512 BFGS: 161 16:49:51 -106.003132 1.660242 BFGS: 162 16:49:51 -106.443904 1.600966 BFGS: 163 16:49:51 -106.878552 1.541385 BFGS: 164 16:49:51 -107.306798 1.481243 BFGS: 165 16:49:51 -107.728243 1.420329 BFGS: 166 16:49:51 -108.141898 1.358450 BFGS: 167 16:49:51 -108.247431 1.238273 BFGS: 168 16:49:51 -108.345404 1.139092 BFGS: 169 16:49:51 -108.439988 1.058636 BFGS: 170 16:49:51 -108.534624 1.023098 BFGS: 171 16:49:51 -108.632095 0.989554 BFGS: 172 16:49:51 -108.733554 0.957444 BFGS: 173 16:49:51 -108.843533 0.927036 BFGS: 174 16:49:51 -108.962944 0.897851 BFGS: 175 16:49:51 -109.093702 0.869718 BFGS: 176 16:49:51 -109.237643 0.842483 BFGS: 177 16:49:51 -109.396482 0.838763 BFGS: 178 16:49:51 -109.661916 0.813713 BFGS: 179 16:49:51 -109.922495 0.788155 BFGS: 180 16:49:51 -110.177679 0.762158 BFGS: 181 16:49:51 -110.426985 0.735786 BFGS: 182 16:49:51 -110.669942 0.709098 BFGS: 183 16:49:51 -110.906025 0.682145 BFGS: 184 16:49:51 -111.134614 0.654976 BFGS: 185 16:49:51 -111.354975 0.627635 BFGS: 186 16:49:51 -111.566247 0.600161 BFGS: 187 16:49:51 -111.767436 0.572594 BFGS: 188 16:49:51 -111.957468 0.544967 BFGS: 189 16:49:51 -112.135138 0.517317 BFGS: 190 16:49:51 -112.299205 0.489682 BFGS: 191 16:49:51 -112.450130 0.378902 BFGS: 192 16:49:51 -112.593444 0.342952 BFGS: 193 16:49:51 -112.734457 0.312584 BFGS: 194 16:49:51 -112.873302 0.284279 BFGS: 195 16:49:51 -113.010079 0.256208 BFGS: 196 16:49:51 -113.144842 0.228342 BFGS: 197 16:49:51 -113.277605 0.200662 BFGS: 198 16:49:51 -113.408377 0.173141 BFGS: 199 16:49:51 -113.537087 0.145762 BFGS: 200 16:49:51 -113.663596 0.118503 BFGS: 201 16:49:51 -113.787608 0.091337 BFGS: 202 16:49:51 -113.908239 0.064213 BFGS: 203 16:49:51 -113.914462 0.062284 BFGS: 204 16:49:51 -113.922842 0.060835 BFGS: 205 16:49:51 -113.924064 0.062105 BFGS: 206 16:49:51 -113.920517 0.064903 BFGS: 207 16:49:51 -113.903786 0.065824 BFGS: 208 16:49:51 -113.852463 0.082907 BFGS: 209 16:49:52 -113.744679 0.124493 BFGS: 210 16:49:52 -113.542875 0.155137 BFGS: 211 16:49:52 -113.264030 0.143079 BFGS: 212 16:49:52 -113.030101 0.078512 BFGS: 213 16:49:52 -112.962249 0.015842 BFGS: 214 16:49:52 -112.979937 0.003778 BFGS: 215 16:49:52 -112.989223 0.003212 BFGS: 216 16:49:52 -112.988090 0.000956 BFGS: 217 16:49:52 -112.985930 0.000081 BFGS: 218 16:49:52 -112.985357 0.000023 BFGS: 219 16:49:52 -112.985331 0.000003 BFGS: 220 16:49:52 -112.985340 0.000000 BFGS: 221 16:49:52 -112.985341 0.000000 BFGS: 222 16:49:52 -112.985341 0.000000 BFGS: 223 16:49:52 -112.985341 0.000000 BFGS: 224 16:49:52 -112.985340 0.000000 BFGS: 225 16:49:52 -112.985340 0.000000 BFGS: 226 16:49:52 -112.985340 0.000000 BFGS: 227 16:49:52 -112.985340 0.000000 BFGS: 228 16:49:52 -112.985340 0.000000 BFGS: 229 16:49:52 -112.985340 0.000000 BFGS: 230 16:49:52 -112.985340 0.000000 BFGS: 231 16:49:52 -112.985340 0.000000 BFGS: 232 16:49:52 -112.985339 0.000000 BFGS: 233 16:49:52 -112.985339 0.000000 BFGS: 234 16:49:52 -112.985340 0.000000 BFGS: 235 16:49:52 -112.985341 0.000000 BFGS: 236 16:49:52 -112.985341 0.000000 BFGS: 237 16:49:52 -112.985340 0.000000 BFGS: 238 16:49:52 -112.985340 0.000000 BFGS: 239 16:49:52 -112.985340 0.000000 BFGS: 240 16:49:52 -112.985340 0.000000 BFGS: 241 16:49:52 -112.985340 0.000000 BFGS: 242 16:49:52 -112.985339 0.000000 BFGS: 243 16:49:52 -112.985339 0.000000 BFGS: 244 16:49:52 -112.985340 0.000000 BFGS: 245 16:49:52 -112.985341 0.000000 BFGS: 246 16:49:52 -112.985340 0.000000 BFGS: 247 16:49:52 -112.985340 0.000000 BFGS: 248 16:49:52 -112.985340 0.000000 BFGS: 249 16:49:52 -112.985340 0.000000 BFGS: 250 16:49:52 -112.985340 0.000000 BFGS: 251 16:49:52 -112.985340 0.000000 BFGS: 252 16:49:52 -112.985340 0.000000 BFGS: 253 16:49:52 -112.985340 0.000000 BFGS: 254 16:49:52 -112.985339 0.000000 BFGS: 255 16:49:52 -112.985339 0.000000 BFGS: 256 16:49:52 -112.985339 0.000000 BFGS: 257 16:49:52 -112.985340 0.000000 BFGS: 258 16:49:52 -112.985339 0.000000 BFGS: 259 16:49:52 -112.985339 0.000000 BFGS: 260 16:49:52 -112.985340 0.000000 BFGS: 261 16:49:52 -112.985340 0.000000 BFGS: 262 16:49:52 -112.985340 0.000000 BFGS: 263 16:49:52 -112.985340 0.000000 BFGS: 264 16:49:52 -112.985340 0.000000 BFGS: 265 16:49:52 -112.985340 0.000000 BFGS: 266 16:49:52 -112.985340 0.000000 BFGS: 267 16:49:52 -112.985339 0.000000 BFGS: 268 16:49:52 -112.985339 0.000000 BFGS: 269 16:49:52 -112.985339 0.000000 BFGS: 270 16:49:52 -112.985339 0.000000 BFGS: 271 16:49:52 -112.985339 0.000000 BFGS: 272 16:49:52 -112.985339 0.000000 BFGS: 273 16:49:52 -112.985339 0.000000 BFGS: 274 16:49:52 -112.985340 0.000000 BFGS: 275 16:49:52 -112.985340 0.000000 BFGS: 276 16:49:52 -112.985339 0.000000 BFGS: 277 16:49:52 -112.985340 0.000000 BFGS: 278 16:49:52 -112.985340 0.000000 BFGS: 279 16:49:52 -112.985340 0.000000 BFGS: 280 16:49:52 -112.985340 0.000000 BFGS: 281 16:49:52 -112.985340 0.000000 BFGS: 282 16:49:52 -112.985340 0.000000 BFGS: 283 16:49:52 -112.985340 0.000000 BFGS: 284 16:49:52 -112.985339 0.000000 BFGS: 285 16:49:52 -112.985339 0.000000 BFGS: 286 16:49:52 -112.985339 0.000000 BFGS: 287 16:49:52 -112.985339 0.000000 BFGS: 288 16:49:52 -112.985339 0.000000 BFGS: 289 16:49:52 -112.985339 0.000000 BFGS: 290 16:49:52 -112.985339 0.000000 BFGS: 291 16:49:52 -112.985340 0.000000 BFGS: 292 16:49:52 -112.985340 0.000000 BFGS: 293 16:49:52 -112.985339 0.000000 BFGS: 294 16:49:52 -112.985340 0.000000 BFGS: 295 16:49:52 -112.985340 0.000000 BFGS: 296 16:49:52 -112.985340 0.000000 BFGS: 297 16:49:52 -112.985340 0.000000 BFGS: 298 16:49:52 -112.985340 0.000000 BFGS: 299 16:49:52 -112.985340 0.000000 BFGS: 300 16:49:52 -112.985340 0.000000 BFGS: 301 16:49:52 -112.985339 0.000000 BFGS: 302 16:49:52 -112.985339 0.000000 BFGS: 303 16:49:52 -112.985339 0.000000 BFGS: 304 16:49:52 -112.985339 0.000000 BFGS: 305 16:49:52 -112.985339 0.000000 BFGS: 306 16:49:52 -112.985339 0.000000 BFGS: 307 16:49:52 -112.985339 0.000000 BFGS: 308 16:49:52 -112.985340 0.000000 BFGS: 309 16:49:52 -112.985340 0.000000 BFGS: 310 16:49:52 -112.985339 0.000000 BFGS: 311 16:49:52 -112.985340 0.000000 BFGS: 312 16:49:52 -112.985340 0.000000 BFGS: 313 16:49:52 -112.985340 0.000000 BFGS: 314 16:49:52 -112.985340 0.000000 BFGS: 315 16:49:52 -112.985340 0.000000 BFGS: 316 16:49:52 -112.985340 0.000000 BFGS: 317 16:49:52 -112.985340 0.000000 BFGS: 318 16:49:52 -112.985339 0.000000 BFGS: 319 16:49:52 -112.985339 0.000000 BFGS: 320 16:49:52 -112.985339 0.000000 BFGS: 321 16:49:52 -112.985339 0.000000 BFGS: 322 16:49:52 -112.985339 0.000000 BFGS: 323 16:49:52 -112.985339 0.000000 BFGS: 324 16:49:52 -112.985339 0.000000 BFGS: 325 16:49:52 -112.985340 0.000000 BFGS: 326 16:49:52 -112.985340 0.000000 BFGS: 327 16:49:52 -112.985339 0.000000 BFGS: 328 16:49:52 -112.985340 0.000000 BFGS: 329 16:49:53 -112.985340 0.000000 BFGS: 330 16:49:53 -112.985340 0.000000 BFGS: 331 16:49:53 -112.985340 0.000000 BFGS: 332 16:49:53 -112.985340 0.000000 BFGS: 333 16:49:53 -112.985340 0.000000 BFGS: 334 16:49:53 -112.985340 0.000000 BFGS: 335 16:49:53 -112.985339 0.000000 BFGS: 336 16:49:53 -112.985339 0.000000 BFGS: 337 16:49:53 -112.985339 0.000000 BFGS: 338 16:49:53 -112.985339 0.000000 BFGS: 339 16:49:53 -112.985339 0.000000 BFGS: 340 16:49:53 -112.985339 0.000000 BFGS: 341 16:49:53 -112.985339 0.000000 BFGS: 342 16:49:53 -112.985340 0.000000 BFGS: 343 16:49:53 -112.985340 0.000000 BFGS: 344 16:49:53 -112.985339 0.000000 BFGS: 345 16:49:53 -112.985340 0.000000 BFGS: 346 16:49:53 -112.985340 0.000000 BFGS: 347 16:49:53 -112.985340 0.000000 BFGS: 348 16:49:53 -112.985340 0.000000 BFGS: 349 16:49:53 -112.985340 0.000000 BFGS: 350 16:49:53 -112.985340 0.000000 BFGS: 351 16:49:53 -112.985340 0.000000 BFGS: 352 16:49:53 -112.985339 0.000000 BFGS: 353 16:49:53 -112.985339 0.000000 BFGS: 354 16:49:53 -112.985339 0.000000 BFGS: 355 16:49:53 -112.985339 0.000000 BFGS: 356 16:49:53 -112.985339 0.000000 BFGS: 357 16:49:53 -112.985339 0.000000 BFGS: 358 16:49:53 -112.985339 0.000000 BFGS: 359 16:49:53 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9915 16:51:05 -112.985339 0.000000 BFGS: 9916 16:51:05 -112.985340 0.000000 BFGS: 9917 16:51:05 -112.985340 0.000000 BFGS: 9918 16:51:05 -112.985340 0.000000 BFGS: 9919 16:51:05 -112.985340 0.000000 BFGS: 9920 16:51:05 -112.985340 0.000000 BFGS: 9921 16:51:05 -112.985340 0.000000 BFGS: 9922 16:51:05 -112.985340 0.000000 BFGS: 9923 16:51:05 -112.985339 0.000000 BFGS: 9924 16:51:05 -112.985339 0.000000 BFGS: 9925 16:51:05 -112.985339 0.000000 BFGS: 9926 16:51:05 -112.985339 0.000000 BFGS: 9927 16:51:05 -112.985339 0.000000 BFGS: 9928 16:51:05 -112.985339 0.000000 BFGS: 9929 16:51:05 -112.985339 0.000000 BFGS: 9930 16:51:05 -112.985340 0.000000 BFGS: 9931 16:51:05 -112.985340 0.000000 BFGS: 9932 16:51:05 -112.985339 0.000000 BFGS: 9933 16:51:05 -112.985340 0.000000 BFGS: 9934 16:51:05 -112.985340 0.000000 BFGS: 9935 16:51:05 -112.985340 0.000000 BFGS: 9936 16:51:05 -112.985340 0.000000 BFGS: 9937 16:51:05 -112.985340 0.000000 BFGS: 9938 16:51:05 -112.985340 0.000000 BFGS: 9939 16:51:05 -112.985340 0.000000 BFGS: 9940 16:51:05 -112.985339 0.000000 BFGS: 9941 16:51:05 -112.985339 0.000000 BFGS: 9942 16:51:05 -112.985339 0.000000 BFGS: 9943 16:51:05 -112.985339 0.000000 BFGS: 9944 16:51:05 -112.985339 0.000000 BFGS: 9945 16:51:05 -112.985339 0.000000 BFGS: 9946 16:51:05 -112.985339 0.000000 BFGS: 9947 16:51:05 -112.985340 0.000000 BFGS: 9948 16:51:05 -112.985340 0.000000 BFGS: 9949 16:51:05 -112.985339 0.000000 BFGS: 9950 16:51:05 -112.985340 0.000000 BFGS: 9951 16:51:05 -112.985340 0.000000 BFGS: 9952 16:51:05 -112.985340 0.000000 BFGS: 9953 16:51:05 -112.985340 0.000000 BFGS: 9954 16:51:05 -112.985340 0.000000 BFGS: 9955 16:51:05 -112.985340 0.000000 BFGS: 9956 16:51:05 -112.985340 0.000000 BFGS: 9957 16:51:05 -112.985339 0.000000 BFGS: 9958 16:51:05 -112.985339 0.000000 BFGS: 9959 16:51:05 -112.985339 0.000000 BFGS: 9960 16:51:05 -112.985339 0.000000 BFGS: 9961 16:51:05 -112.985339 0.000000 BFGS: 9962 16:51:05 -112.985339 0.000000 BFGS: 9963 16:51:05 -112.985339 0.000000 BFGS: 9964 16:51:05 -112.985340 0.000000 BFGS: 9965 16:51:05 -112.985340 0.000000 BFGS: 9966 16:51:05 -112.985339 0.000000 BFGS: 9967 16:51:05 -112.985340 0.000000 BFGS: 9968 16:51:05 -112.985340 0.000000 BFGS: 9969 16:51:05 -112.985340 0.000000 BFGS: 9970 16:51:05 -112.985340 0.000000 BFGS: 9971 16:51:05 -112.985340 0.000000 BFGS: 9972 16:51:05 -112.985340 0.000000 BFGS: 9973 16:51:05 -112.985340 0.000000 BFGS: 9974 16:51:05 -112.985339 0.000000 BFGS: 9975 16:51:05 -112.985339 0.000000 BFGS: 9976 16:51:05 -112.985339 0.000000 BFGS: 9977 16:51:05 -112.985339 0.000000 BFGS: 9978 16:51:05 -112.985339 0.000000 BFGS: 9979 16:51:05 -112.985339 0.000000 BFGS: 9980 16:51:05 -112.985339 0.000000 BFGS: 9981 16:51:05 -112.985340 0.000000 BFGS: 9982 16:51:05 -112.985340 0.000000 BFGS: 9983 16:51:05 -112.985339 0.000000 BFGS: 9984 16:51:05 -112.985340 0.000000 BFGS: 9985 16:51:05 -112.985340 0.000000 BFGS: 9986 16:51:05 -112.985340 0.000000 BFGS: 9987 16:51:05 -112.985340 0.000000 BFGS: 9988 16:51:05 -112.985340 0.000000 BFGS: 9989 16:51:05 -112.985340 0.000000 BFGS: 9990 16:51:05 -112.985340 0.000000 BFGS: 9991 16:51:06 -112.985339 0.000000 BFGS: 9992 16:51:06 -112.985339 0.000000 BFGS: 9993 16:51:06 -112.985339 0.000000 BFGS: 9994 16:51:06 -112.985339 0.000000 BFGS: 9995 16:51:06 -112.985339 0.000000 BFGS: 9996 16:51:06 -112.985339 0.000000 BFGS: 9997 16:51:06 -112.985339 0.000000 BFGS: 9998 16:51:06 -112.985340 0.000000 BFGS: 9999 16:51:06 -112.985340 0.000000 BFGS: 10000 16:51:06 -112.985339 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.8895713424530753e-08 eV/Angstrom Maximum stress component: 1.04212432191499e-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([[4.781943973949277, 2.357993526045081e-16, 2.1390068200539902e-15], [-2.3909719869746384, 4.141284960913989, 1.3774194825607929e-15], [6.860008554319282e-15, 6.43627894441812e-15, 25.435469954955153]]) forces = [[ 2.10383528e-23 3.75236642e-24 3.88957134e-08] [-7.85324829e-24 3.86005720e-24 -3.88957134e-08] [ 1.66433180e-23 5.27485115e-24 3.88957134e-08] [-6.97424133e-24 -3.75236642e-24 -3.88957134e-08] [ 2.27963667e-23 6.79733587e-24 3.88957134e-08] [-8.73225526e-24 5.38254192e-24 -3.88957134e-08]] stress = [-4.67005939e-11 -4.67005939e-11 -1.04212432e-09 6.24295670e-25 4.90837108e-25 -4.94311870e-25] energy per atom = -18.83088989230615 =============================================== ==== 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 16:51:06 -131.139988 13.498694 BFGS: 1 16:51:06 -130.701908 16.984741 BFGS: 2 16:51:06 -129.461687 17.079099 BFGS: 3 16:51:06 -128.213353 17.041798 BFGS: 4 16:51:06 -127.030384 17.037552 BFGS: 5 16:51:06 -125.922311 17.075360 BFGS: 6 16:51:06 -124.893606 17.153408 BFGS: 7 16:51:06 -123.947113 17.269855 BFGS: 8 16:51:06 -123.089972 17.423602 BFGS: 9 16:51:06 -122.325523 17.776896 BFGS: 10 16:51:06 -121.545062 17.736686 BFGS: 11 16:51:06 -121.132629 18.308342 BFGS: 12 16:51:06 -120.720963 18.467656 BFGS: 13 16:51:06 -120.398623 18.802118 BFGS: 14 16:51:06 -120.103576 19.125672 BFGS: 15 16:51:06 -119.829101 19.552215 BFGS: 16 16:51:06 -119.518638 19.586180 BFGS: 17 16:51:06 -119.277537 19.751569 BFGS: 18 16:51:06 -119.047191 19.914445 BFGS: 19 16:51:06 -118.830553 20.046193 BFGS: 20 16:51:06 -118.625317 20.148077 BFGS: 21 16:51:06 -118.434813 20.221146 BFGS: 22 16:51:06 -118.258106 20.266289 BFGS: 23 16:51:06 -118.095818 20.284273 BFGS: 24 16:51:06 -117.948368 20.275780 BFGS: 25 16:51:06 -117.816190 20.241426 BFGS: 26 16:51:06 -117.699617 20.181774 BFGS: 27 16:51:06 -117.598837 20.004953 BFGS: 28 16:51:06 -117.532428 19.898949 BFGS: 29 16:51:06 -117.480654 19.768087 BFGS: 30 16:51:06 -117.443563 19.613031 BFGS: 31 16:51:06 -117.421024 19.434425 BFGS: 32 16:51:06 -117.412785 19.232911 BFGS: 33 16:51:06 -117.418375 19.009150 BFGS: 34 16:51:07 -117.437236 18.763808 BFGS: 35 16:51:07 -117.468554 18.497598 BFGS: 36 16:51:07 -117.511443 18.211250 BFGS: 37 16:51:07 -117.560832 17.905451 BFGS: 38 16:51:07 -117.623457 17.581292 BFGS: 39 16:51:07 -117.693910 17.239483 BFGS: 40 16:51:07 -117.770043 16.880892 BFGS: 41 16:51:07 -117.850203 16.506679 BFGS: 42 16:51:07 -117.934536 16.117792 BFGS: 43 16:51:07 -118.019855 15.715340 BFGS: 44 16:51:07 -118.104162 15.300486 BFGS: 45 16:51:07 -118.185382 14.874443 BFGS: 46 16:51:07 -118.261354 14.438471 BFGS: 47 16:51:07 -118.329941 13.993863 BFGS: 48 16:51:07 -118.388924 13.541944 BFGS: 49 16:51:07 -118.436047 12.835169 BFGS: 50 16:51:07 -118.489731 12.376312 BFGS: 51 16:51:07 -118.525707 11.913329 BFGS: 52 16:51:07 -118.541954 11.447677 BFGS: 53 16:51:07 -118.536553 10.980781 BFGS: 54 16:51:07 -118.507663 10.514032 BFGS: 55 16:51:07 -118.453582 10.048773 BFGS: 56 16:51:07 -118.372203 9.589954 BFGS: 57 16:51:07 -118.269349 9.152780 BFGS: 58 16:51:07 -118.145530 8.736331 BFGS: 59 16:51:07 -118.002491 8.339707 BFGS: 60 16:51:07 -117.841857 7.962026 BFGS: 61 16:51:07 -117.665141 7.518988 BFGS: 62 16:51:07 -117.475081 7.175872 BFGS: 63 16:51:07 -117.270645 6.849390 BFGS: 64 16:51:07 -117.054496 6.539037 BFGS: 65 16:51:07 -116.827271 6.243854 BFGS: 66 16:51:07 -116.590176 5.963120 BFGS: 67 16:51:07 -116.344336 5.696150 BFGS: 68 16:51:07 -116.090809 5.442298 BFGS: 69 16:51:07 -115.830616 5.200941 BFGS: 70 16:51:07 -115.564692 4.971497 BFGS: 71 16:51:07 -115.293919 4.753416 BFGS: 72 16:51:07 -115.017874 4.546035 BFGS: 73 16:51:07 -114.739838 4.349175 BFGS: 74 16:51:07 -114.459315 4.162187 BFGS: 75 16:51:07 -114.177159 3.716371 BFGS: 76 16:51:07 -113.894042 3.546507 BFGS: 77 16:51:07 -113.610374 3.385366 BFGS: 78 16:51:07 -113.326723 3.232599 BFGS: 79 16:51:07 -113.043012 3.087814 BFGS: 80 16:51:07 -112.761082 2.950809 BFGS: 81 16:51:07 -112.480759 2.821194 BFGS: 82 16:51:07 -112.202504 2.698664 BFGS: 83 16:51:07 -111.926713 2.582932 BFGS: 84 16:51:07 -111.653781 2.473708 BFGS: 85 16:51:07 -111.384039 2.370716 BFGS: 86 16:51:07 -111.117793 2.273686 BFGS: 87 16:51:07 -110.855304 2.182352 BFGS: 88 16:51:07 -110.596796 2.096459 BFGS: 89 16:51:07 -110.342461 2.015747 BFGS: 90 16:51:07 -110.092458 1.939967 BFGS: 91 16:51:07 -109.846895 1.868875 BFGS: 92 16:51:07 -109.605865 1.802228 BFGS: 93 16:51:07 -109.369414 1.739792 BFGS: 94 16:51:07 -109.137569 1.681338 BFGS: 95 16:51:07 -108.910320 1.626642 BFGS: 96 16:51:07 -108.687647 1.575484 BFGS: 97 16:51:07 -108.469496 1.527657 BFGS: 98 16:51:07 -108.255793 1.482958 BFGS: 99 16:51:07 -108.046461 1.441193 BFGS: 100 16:51:07 -107.841391 1.402178 BFGS: 101 16:51:07 -107.640482 1.365734 BFGS: 102 16:51:07 -107.443607 1.331695 BFGS: 103 16:51:07 -107.250645 1.299899 BFGS: 104 16:51:07 -107.061474 1.270195 BFGS: 105 16:51:07 -106.875927 1.242445 BFGS: 106 16:51:07 -106.693896 1.216510 BFGS: 107 16:51:07 -106.515225 1.192266 BFGS: 108 16:51:07 -106.339766 1.169596 BFGS: 109 16:51:07 -106.167387 1.148385 BFGS: 110 16:51:07 -105.997943 1.128530 BFGS: 111 16:51:07 -105.831285 1.109933 BFGS: 112 16:51:07 -105.667273 1.092500 BFGS: 113 16:51:07 -105.505762 1.076144 BFGS: 114 16:51:07 -105.346615 1.060783 BFGS: 115 16:51:07 -105.189669 1.046342 BFGS: 116 16:51:07 -105.034805 1.032744 BFGS: 117 16:51:07 -104.881879 1.019922 BFGS: 118 16:51:07 -104.730734 1.007811 BFGS: 119 16:51:07 -104.581243 0.996350 BFGS: 120 16:51:07 -104.433270 0.985478 BFGS: 121 16:51:07 -104.286669 0.975143 BFGS: 122 16:51:07 -104.141303 0.965291 BFGS: 123 16:51:07 -103.997039 0.955874 BFGS: 124 16:51:07 -103.853748 0.946843 BFGS: 125 16:51:07 -103.711298 0.938153 BFGS: 126 16:51:07 -103.569543 0.929766 BFGS: 127 16:51:07 -103.427675 0.878754 BFGS: 128 16:51:07 -103.291262 0.872569 BFGS: 129 16:51:07 -103.155002 0.866519 BFGS: 130 16:51:07 -103.018775 0.860571 BFGS: 131 16:51:07 -102.882470 0.854690 BFGS: 132 16:51:07 -102.745967 0.862433 BFGS: 133 16:51:07 -102.609147 0.876783 BFGS: 134 16:51:07 -102.471917 0.890806 BFGS: 135 16:51:07 -102.334174 0.904491 BFGS: 136 16:51:07 -102.195822 0.917826 BFGS: 137 16:51:07 -102.056779 0.930801 BFGS: 138 16:51:07 -101.916969 0.943407 BFGS: 139 16:51:07 -101.776312 0.955633 BFGS: 140 16:51:07 -101.633836 1.041709 BFGS: 141 16:51:07 -101.496396 1.054561 BFGS: 142 16:51:07 -101.359034 1.066937 BFGS: 143 16:51:07 -101.220474 1.078852 BFGS: 144 16:51:07 -101.080706 1.090291 BFGS: 145 16:51:07 -100.939738 1.101233 BFGS: 146 16:51:07 -100.797604 1.111652 BFGS: 147 16:51:07 -100.654379 1.121521 BFGS: 148 16:51:07 -100.510182 1.130803 BFGS: 149 16:51:07 -100.365176 1.139453 BFGS: 150 16:51:07 -100.219567 1.147414 BFGS: 151 16:51:07 -100.073547 1.154619 BFGS: 152 16:51:07 -99.927147 1.160997 BFGS: 153 16:51:07 -99.780053 1.166485 BFGS: 154 16:51:07 -99.631582 1.171004 BFGS: 155 16:51:07 -99.480858 1.174420 BFGS: 156 16:51:07 -99.327213 1.176572 BFGS: 157 16:51:07 -99.170213 1.177334 BFGS: 158 16:51:07 -99.009231 1.176527 BFGS: 159 16:51:07 -98.842560 1.173709 BFGS: 160 16:51:07 -98.664647 1.167444 BFGS: 161 16:51:07 -98.599067 1.160185 BFGS: 162 16:51:07 -98.649942 1.156960 BFGS: 163 16:51:07 -98.760789 1.154005 BFGS: 164 16:51:07 -98.814230 1.153462 BFGS: 165 16:51:07 -98.880572 1.153216 BFGS: 166 16:51:07 -98.883311 1.153300 BFGS: 167 16:51:07 -98.907605 1.154306 BFGS: 168 16:51:07 -98.929904 1.155271 BFGS: 169 16:51:07 -98.976301 1.157210 BFGS: 170 16:51:07 -99.047487 1.159967 BFGS: 171 16:51:07 -99.172746 1.164216 BFGS: 172 16:51:08 -99.389200 1.170018 BFGS: 173 16:51:08 -99.731643 1.175768 BFGS: 174 16:51:08 -100.139578 1.226878 BFGS: 175 16:51:08 -100.529081 1.383173 BFGS: 176 16:51:08 -100.909182 1.506368 BFGS: 177 16:51:08 -101.284832 1.604794 BFGS: 178 16:51:08 -101.658637 1.684110 BFGS: 179 16:51:08 -102.031974 1.748128 BFGS: 180 16:51:08 -102.405588 1.799452 BFGS: 181 16:51:08 -102.779836 1.839928 BFGS: 182 16:51:08 -103.154840 1.870904 BFGS: 183 16:51:08 -103.530585 1.893395 BFGS: 184 16:51:08 -103.906962 1.908182 BFGS: 185 16:51:08 -104.283770 1.915888 BFGS: 186 16:51:08 -104.660763 1.917008 BFGS: 187 16:51:08 -105.037644 1.911944 BFGS: 188 16:51:08 -105.414068 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0.000000 BFGS: 9749 16:52:17 -112.985340 0.000000 BFGS: 9750 16:52:17 -112.985340 0.000000 BFGS: 9751 16:52:17 -112.985339 0.000000 BFGS: 9752 16:52:17 -112.985340 0.000000 BFGS: 9753 16:52:17 -112.985339 0.000000 BFGS: 9754 16:52:17 -112.985340 0.000000 BFGS: 9755 16:52:17 -112.985339 0.000000 BFGS: 9756 16:52:17 -112.985340 0.000000 BFGS: 9757 16:52:17 -112.985339 0.000000 BFGS: 9758 16:52:17 -112.985339 0.000000 BFGS: 9759 16:52:17 -112.985340 0.000000 BFGS: 9760 16:52:17 -112.985340 0.000000 BFGS: 9761 16:52:17 -112.985340 0.000000 BFGS: 9762 16:52:17 -112.985340 0.000000 BFGS: 9763 16:52:17 -112.985340 0.000000 BFGS: 9764 16:52:17 -112.985340 0.000000 BFGS: 9765 16:52:17 -112.985340 0.000000 BFGS: 9766 16:52:17 -112.985340 0.000000 BFGS: 9767 16:52:17 -112.985340 0.000000 BFGS: 9768 16:52:17 -112.985339 0.000000 BFGS: 9769 16:52:17 -112.985340 0.000000 BFGS: 9770 16:52:17 -112.985339 0.000000 BFGS: 9771 16:52:17 -112.985340 0.000000 BFGS: 9772 16:52:17 -112.985339 0.000000 BFGS: 9773 16:52:17 -112.985340 0.000000 BFGS: 9774 16:52:17 -112.985339 0.000000 BFGS: 9775 16:52:17 -112.985339 0.000000 BFGS: 9776 16:52:17 -112.985340 0.000000 BFGS: 9777 16:52:17 -112.985340 0.000000 BFGS: 9778 16:52:17 -112.985340 0.000000 BFGS: 9779 16:52:17 -112.985340 0.000000 BFGS: 9780 16:52:17 -112.985340 0.000000 BFGS: 9781 16:52:17 -112.985340 0.000000 BFGS: 9782 16:52:17 -112.985340 0.000000 BFGS: 9783 16:52:17 -112.985340 0.000000 BFGS: 9784 16:52:17 -112.985340 0.000000 BFGS: 9785 16:52:17 -112.985339 0.000000 BFGS: 9786 16:52:17 -112.985340 0.000000 BFGS: 9787 16:52:17 -112.985339 0.000000 BFGS: 9788 16:52:18 -112.985340 0.000000 BFGS: 9789 16:52:18 -112.985339 0.000000 BFGS: 9790 16:52:18 -112.985340 0.000000 BFGS: 9791 16:52:18 -112.985339 0.000000 BFGS: 9792 16:52:18 -112.985339 0.000000 BFGS: 9793 16:52:18 -112.985340 0.000000 BFGS: 9794 16:52:18 -112.985340 0.000000 BFGS: 9795 16:52:18 -112.985340 0.000000 BFGS: 9796 16:52:18 -112.985340 0.000000 BFGS: 9797 16:52:18 -112.985340 0.000000 BFGS: 9798 16:52:18 -112.985340 0.000000 BFGS: 9799 16:52:18 -112.985340 0.000000 BFGS: 9800 16:52:18 -112.985340 0.000000 BFGS: 9801 16:52:18 -112.985340 0.000000 BFGS: 9802 16:52:18 -112.985339 0.000000 BFGS: 9803 16:52:18 -112.985340 0.000000 BFGS: 9804 16:52:18 -112.985339 0.000000 BFGS: 9805 16:52:18 -112.985340 0.000000 BFGS: 9806 16:52:18 -112.985339 0.000000 BFGS: 9807 16:52:18 -112.985340 0.000000 BFGS: 9808 16:52:18 -112.985339 0.000000 BFGS: 9809 16:52:18 -112.985339 0.000000 BFGS: 9810 16:52:18 -112.985340 0.000000 BFGS: 9811 16:52:18 -112.985340 0.000000 BFGS: 9812 16:52:18 -112.985340 0.000000 BFGS: 9813 16:52:18 -112.985340 0.000000 BFGS: 9814 16:52:18 -112.985340 0.000000 BFGS: 9815 16:52:18 -112.985340 0.000000 BFGS: 9816 16:52:18 -112.985340 0.000000 BFGS: 9817 16:52:18 -112.985340 0.000000 BFGS: 9818 16:52:18 -112.985340 0.000000 BFGS: 9819 16:52:18 -112.985339 0.000000 BFGS: 9820 16:52:18 -112.985340 0.000000 BFGS: 9821 16:52:18 -112.985339 0.000000 BFGS: 9822 16:52:18 -112.985340 0.000000 BFGS: 9823 16:52:18 -112.985339 0.000000 BFGS: 9824 16:52:18 -112.985340 0.000000 BFGS: 9825 16:52:18 -112.985339 0.000000 BFGS: 9826 16:52:18 -112.985339 0.000000 BFGS: 9827 16:52:18 -112.985340 0.000000 BFGS: 9828 16:52:18 -112.985340 0.000000 BFGS: 9829 16:52:18 -112.985340 0.000000 BFGS: 9830 16:52:18 -112.985340 0.000000 BFGS: 9831 16:52:18 -112.985340 0.000000 BFGS: 9832 16:52:18 -112.985340 0.000000 BFGS: 9833 16:52:18 -112.985340 0.000000 BFGS: 9834 16:52:18 -112.985340 0.000000 BFGS: 9835 16:52:18 -112.985340 0.000000 BFGS: 9836 16:52:18 -112.985339 0.000000 BFGS: 9837 16:52:18 -112.985340 0.000000 BFGS: 9838 16:52:18 -112.985339 0.000000 BFGS: 9839 16:52:18 -112.985340 0.000000 BFGS: 9840 16:52:18 -112.985339 0.000000 BFGS: 9841 16:52:18 -112.985340 0.000000 BFGS: 9842 16:52:18 -112.985339 0.000000 BFGS: 9843 16:52:18 -112.985339 0.000000 BFGS: 9844 16:52:18 -112.985340 0.000000 BFGS: 9845 16:52:18 -112.985340 0.000000 BFGS: 9846 16:52:18 -112.985340 0.000000 BFGS: 9847 16:52:18 -112.985340 0.000000 BFGS: 9848 16:52:18 -112.985340 0.000000 BFGS: 9849 16:52:18 -112.985340 0.000000 BFGS: 9850 16:52:18 -112.985340 0.000000 BFGS: 9851 16:52:18 -112.985340 0.000000 BFGS: 9852 16:52:18 -112.985340 0.000000 BFGS: 9853 16:52:18 -112.985339 0.000000 BFGS: 9854 16:52:18 -112.985340 0.000000 BFGS: 9855 16:52:18 -112.985339 0.000000 BFGS: 9856 16:52:18 -112.985340 0.000000 BFGS: 9857 16:52:18 -112.985339 0.000000 BFGS: 9858 16:52:18 -112.985340 0.000000 BFGS: 9859 16:52:18 -112.985339 0.000000 BFGS: 9860 16:52:18 -112.985339 0.000000 BFGS: 9861 16:52:18 -112.985340 0.000000 BFGS: 9862 16:52:18 -112.985340 0.000000 BFGS: 9863 16:52:18 -112.985340 0.000000 BFGS: 9864 16:52:18 -112.985340 0.000000 BFGS: 9865 16:52:18 -112.985340 0.000000 BFGS: 9866 16:52:18 -112.985340 0.000000 BFGS: 9867 16:52:18 -112.985340 0.000000 BFGS: 9868 16:52:18 -112.985340 0.000000 BFGS: 9869 16:52:18 -112.985340 0.000000 BFGS: 9870 16:52:18 -112.985339 0.000000 BFGS: 9871 16:52:18 -112.985340 0.000000 BFGS: 9872 16:52:18 -112.985339 0.000000 BFGS: 9873 16:52:18 -112.985340 0.000000 BFGS: 9874 16:52:18 -112.985339 0.000000 BFGS: 9875 16:52:18 -112.985340 0.000000 BFGS: 9876 16:52:18 -112.985339 0.000000 BFGS: 9877 16:52:18 -112.985339 0.000000 BFGS: 9878 16:52:18 -112.985340 0.000000 BFGS: 9879 16:52:18 -112.985340 0.000000 BFGS: 9880 16:52:18 -112.985340 0.000000 BFGS: 9881 16:52:18 -112.985340 0.000000 BFGS: 9882 16:52:18 -112.985340 0.000000 BFGS: 9883 16:52:18 -112.985340 0.000000 BFGS: 9884 16:52:18 -112.985340 0.000000 BFGS: 9885 16:52:18 -112.985340 0.000000 BFGS: 9886 16:52:18 -112.985340 0.000000 BFGS: 9887 16:52:18 -112.985339 0.000000 BFGS: 9888 16:52:18 -112.985340 0.000000 BFGS: 9889 16:52:18 -112.985339 0.000000 BFGS: 9890 16:52:18 -112.985340 0.000000 BFGS: 9891 16:52:18 -112.985339 0.000000 BFGS: 9892 16:52:18 -112.985340 0.000000 BFGS: 9893 16:52:18 -112.985339 0.000000 BFGS: 9894 16:52:18 -112.985339 0.000000 BFGS: 9895 16:52:18 -112.985340 0.000000 BFGS: 9896 16:52:18 -112.985340 0.000000 BFGS: 9897 16:52:18 -112.985340 0.000000 BFGS: 9898 16:52:18 -112.985340 0.000000 BFGS: 9899 16:52:18 -112.985340 0.000000 BFGS: 9900 16:52:18 -112.985340 0.000000 BFGS: 9901 16:52:18 -112.985340 0.000000 BFGS: 9902 16:52:18 -112.985340 0.000000 BFGS: 9903 16:52:18 -112.985340 0.000000 BFGS: 9904 16:52:18 -112.985339 0.000000 BFGS: 9905 16:52:18 -112.985340 0.000000 BFGS: 9906 16:52:18 -112.985339 0.000000 BFGS: 9907 16:52:18 -112.985340 0.000000 BFGS: 9908 16:52:18 -112.985339 0.000000 BFGS: 9909 16:52:18 -112.985340 0.000000 BFGS: 9910 16:52:18 -112.985339 0.000000 BFGS: 9911 16:52:18 -112.985339 0.000000 BFGS: 9912 16:52:18 -112.985340 0.000000 BFGS: 9913 16:52:18 -112.985340 0.000000 BFGS: 9914 16:52:18 -112.985340 0.000000 BFGS: 9915 16:52:18 -112.985340 0.000000 BFGS: 9916 16:52:18 -112.985340 0.000000 BFGS: 9917 16:52:18 -112.985340 0.000000 BFGS: 9918 16:52:18 -112.985340 0.000000 BFGS: 9919 16:52:18 -112.985340 0.000000 BFGS: 9920 16:52:18 -112.985340 0.000000 BFGS: 9921 16:52:18 -112.985339 0.000000 BFGS: 9922 16:52:18 -112.985340 0.000000 BFGS: 9923 16:52:18 -112.985339 0.000000 BFGS: 9924 16:52:19 -112.985340 0.000000 BFGS: 9925 16:52:19 -112.985339 0.000000 BFGS: 9926 16:52:19 -112.985340 0.000000 BFGS: 9927 16:52:19 -112.985339 0.000000 BFGS: 9928 16:52:19 -112.985339 0.000000 BFGS: 9929 16:52:19 -112.985340 0.000000 BFGS: 9930 16:52:19 -112.985340 0.000000 BFGS: 9931 16:52:19 -112.985340 0.000000 BFGS: 9932 16:52:19 -112.985340 0.000000 BFGS: 9933 16:52:19 -112.985340 0.000000 BFGS: 9934 16:52:19 -112.985340 0.000000 BFGS: 9935 16:52:19 -112.985340 0.000000 BFGS: 9936 16:52:19 -112.985340 0.000000 BFGS: 9937 16:52:19 -112.985340 0.000000 BFGS: 9938 16:52:19 -112.985339 0.000000 BFGS: 9939 16:52:19 -112.985340 0.000000 BFGS: 9940 16:52:19 -112.985339 0.000000 BFGS: 9941 16:52:19 -112.985340 0.000000 BFGS: 9942 16:52:19 -112.985339 0.000000 BFGS: 9943 16:52:19 -112.985340 0.000000 BFGS: 9944 16:52:19 -112.985339 0.000000 BFGS: 9945 16:52:19 -112.985339 0.000000 BFGS: 9946 16:52:19 -112.985340 0.000000 BFGS: 9947 16:52:19 -112.985340 0.000000 BFGS: 9948 16:52:19 -112.985340 0.000000 BFGS: 9949 16:52:19 -112.985340 0.000000 BFGS: 9950 16:52:19 -112.985340 0.000000 BFGS: 9951 16:52:19 -112.985340 0.000000 BFGS: 9952 16:52:19 -112.985340 0.000000 BFGS: 9953 16:52:19 -112.985340 0.000000 BFGS: 9954 16:52:19 -112.985340 0.000000 BFGS: 9955 16:52:19 -112.985339 0.000000 BFGS: 9956 16:52:19 -112.985340 0.000000 BFGS: 9957 16:52:19 -112.985339 0.000000 BFGS: 9958 16:52:19 -112.985340 0.000000 BFGS: 9959 16:52:19 -112.985339 0.000000 BFGS: 9960 16:52:19 -112.985340 0.000000 BFGS: 9961 16:52:19 -112.985339 0.000000 BFGS: 9962 16:52:19 -112.985339 0.000000 BFGS: 9963 16:52:19 -112.985340 0.000000 BFGS: 9964 16:52:19 -112.985340 0.000000 BFGS: 9965 16:52:19 -112.985340 0.000000 BFGS: 9966 16:52:19 -112.985340 0.000000 BFGS: 9967 16:52:19 -112.985340 0.000000 BFGS: 9968 16:52:19 -112.985340 0.000000 BFGS: 9969 16:52:19 -112.985340 0.000000 BFGS: 9970 16:52:19 -112.985340 0.000000 BFGS: 9971 16:52:19 -112.985340 0.000000 BFGS: 9972 16:52:19 -112.985339 0.000000 BFGS: 9973 16:52:19 -112.985340 0.000000 BFGS: 9974 16:52:19 -112.985339 0.000000 BFGS: 9975 16:52:19 -112.985340 0.000000 BFGS: 9976 16:52:19 -112.985339 0.000000 BFGS: 9977 16:52:19 -112.985340 0.000000 BFGS: 9978 16:52:19 -112.985339 0.000000 BFGS: 9979 16:52:19 -112.985339 0.000000 BFGS: 9980 16:52:19 -112.985340 0.000000 BFGS: 9981 16:52:19 -112.985340 0.000000 BFGS: 9982 16:52:19 -112.985340 0.000000 BFGS: 9983 16:52:19 -112.985340 0.000000 BFGS: 9984 16:52:19 -112.985340 0.000000 BFGS: 9985 16:52:19 -112.985340 0.000000 BFGS: 9986 16:52:19 -112.985340 0.000000 BFGS: 9987 16:52:19 -112.985340 0.000000 BFGS: 9988 16:52:19 -112.985340 0.000000 BFGS: 9989 16:52:19 -112.985339 0.000000 BFGS: 9990 16:52:19 -112.985340 0.000000 BFGS: 9991 16:52:19 -112.985339 0.000000 BFGS: 9992 16:52:19 -112.985340 0.000000 BFGS: 9993 16:52:19 -112.985339 0.000000 BFGS: 9994 16:52:19 -112.985340 0.000000 BFGS: 9995 16:52:19 -112.985339 0.000000 BFGS: 9996 16:52:19 -112.985339 0.000000 BFGS: 9997 16:52:19 -112.985340 0.000000 BFGS: 9998 16:52:19 -112.985340 0.000000 BFGS: 9999 16:52:19 -112.985340 0.000000 BFGS: 10000 16:52:19 -112.985340 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.391136454751558e-08 eV/Angstrom Maximum stress component: 1.7209666700166325e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.02399299e-29 4.23357337e-29 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([[4.7819439481040416, 1.586056448199539e-16, 1.0557318677218819e-16], [-2.3909719740520208, 4.141284938531355, 5.261202186491824e-17], [-9.466977707882292e-16, -1.0652331090324183e-15, 25.43546998972284]]) forces = [[ 9.92936781e-25 6.14036467e-24 -7.39113645e-08] [-2.75095070e-24 -3.09539524e-24 7.39113645e-08] [ 2.75095070e-24 3.09539524e-24 -7.39113645e-08] [-9.92936781e-25 -6.14036467e-24 7.39113645e-08] [-1.64408410e-24 4.61787995e-24 -7.39113645e-08] [-5.38797159e-24 -4.61787995e-24 7.39113645e-08]] stress = [-5.15063680e-10 -5.15063680e-10 1.72096667e-09 6.02218817e-25 -1.20250706e-24 -1.13695321e-25] energy per atom = -18.83088998852249 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0