element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 19:15:30 -91.277884 33.291755 BFGS: 1 19:15:30 -97.105622 24.162426 BFGS: 2 19:15:30 -101.623984 18.198575 BFGS: 3 19:15:30 -104.732890 14.636648 BFGS: 4 19:15:30 -106.837792 12.364825 BFGS: 5 19:15:31 -108.374269 10.698242 BFGS: 6 19:15:31 -109.539913 9.370679 BFGS: 7 19:15:31 -110.445681 8.259109 BFGS: 8 19:15:31 -111.156325 7.297492 BFGS: 9 19:15:31 -111.715436 6.449434 BFGS: 10 19:15:31 -112.146852 5.690386 BFGS: 11 19:15:31 -112.483161 5.225091 BFGS: 12 19:15:31 -112.738384 4.902930 BFGS: 13 19:15:31 -112.926308 4.600168 BFGS: 14 19:15:31 -113.058053 4.315207 BFGS: 15 19:15:31 -113.142777 4.046723 BFGS: 16 19:15:31 -113.188125 3.793529 BFGS: 17 19:15:31 -113.198167 3.556318 BFGS: 18 19:15:31 -113.182747 3.330505 BFGS: 19 19:15:32 -113.144410 3.116934 BFGS: 20 19:15:32 -113.087005 2.914709 BFGS: 21 19:15:32 -113.013790 2.722968 BFGS: 22 19:15:32 -112.927467 2.540906 BFGS: 23 19:15:32 -112.830283 2.367755 BFGS: 24 19:15:32 -112.724056 2.202809 BFGS: 25 19:15:32 -112.615066 2.045384 BFGS: 26 19:15:32 -112.496230 1.894883 BFGS: 27 19:15:32 -112.371849 1.750717 BFGS: 28 19:15:32 -112.242572 1.612365 BFGS: 29 19:15:32 -112.108814 1.479361 BFGS: 30 19:15:32 -111.970820 1.351282 BFGS: 31 19:15:32 -111.828647 1.227775 BFGS: 32 19:15:33 -111.682220 1.108544 BFGS: 33 19:15:33 -111.531315 0.993377 BFGS: 34 19:15:33 -111.375589 0.882154 BFGS: 35 19:15:33 -111.214583 0.774885 BFGS: 36 19:15:33 -111.047698 0.784946 BFGS: 37 19:15:33 -110.837219 0.681739 BFGS: 38 19:15:33 -110.618949 0.583311 BFGS: 39 19:15:33 -110.387498 0.494756 BFGS: 40 19:15:33 -110.151346 0.409921 BFGS: 41 19:15:33 -109.901850 0.344948 BFGS: 42 19:15:33 -109.641887 0.347895 BFGS: 43 19:15:33 -109.366179 0.347621 BFGS: 44 19:15:33 -109.070330 0.342756 BFGS: 45 19:15:33 -108.744786 0.332905 BFGS: 46 19:15:34 -108.386113 0.360790 BFGS: 47 19:15:34 -107.989694 0.422909 BFGS: 48 19:15:34 -107.572531 0.482861 BFGS: 49 19:15:34 -107.153041 0.536524 BFGS: 50 19:15:34 -106.743234 0.582191 BFGS: 51 19:15:34 -106.349632 0.618981 BFGS: 52 19:15:34 -105.976238 0.646069 BFGS: 53 19:15:34 -105.621967 0.662340 BFGS: 54 19:15:34 -105.297387 0.667172 BFGS: 55 19:15:34 -105.010189 0.658184 BFGS: 56 19:15:34 -104.770313 0.633745 BFGS: 57 19:15:34 -104.589924 0.611940 BFGS: 58 19:15:34 -104.495299 0.760869 BFGS: 59 19:15:34 -104.567605 0.788586 BFGS: 60 19:15:35 -104.705469 0.804073 BFGS: 61 19:15:35 -104.900738 0.806305 BFGS: 62 19:15:35 -105.155008 0.795660 BFGS: 63 19:15:35 -105.468387 0.771930 BFGS: 64 19:15:35 -105.846212 0.733946 BFGS: 65 19:15:35 -106.305021 0.678670 BFGS: 66 19:15:35 -106.871395 0.599436 BFGS: 67 19:15:35 -107.627350 0.480021 BFGS: 68 19:15:35 -108.454085 0.329475 BFGS: 69 19:15:35 -109.147345 0.230148 BFGS: 70 19:15:35 -109.670384 0.274737 BFGS: 71 19:15:35 -109.535722 0.205667 BFGS: 72 19:15:35 -109.290023 0.136366 BFGS: 73 19:15:35 -108.946685 0.128792 BFGS: 74 19:15:35 -108.646062 0.132833 BFGS: 75 19:15:35 -108.534410 0.117731 BFGS: 76 19:15:36 -108.334836 0.079866 BFGS: 77 19:15:36 -108.232415 0.215288 BFGS: 78 19:15:36 -108.383507 0.163045 BFGS: 79 19:15:36 -108.587246 0.140290 BFGS: 80 19:15:36 -109.254634 0.154836 BFGS: 81 19:15:36 -108.905581 0.088172 BFGS: 82 19:15:36 -108.507795 0.142332 BFGS: 83 19:15:36 -108.764868 0.100056 BFGS: 84 19:15:36 -109.422736 0.173733 BFGS: 85 19:15:36 -109.008053 0.097467 BFGS: 86 19:15:36 -108.480468 0.143497 BFGS: 87 19:15:36 -108.797046 0.094408 BFGS: 88 19:15:37 -109.420951 0.166917 BFGS: 89 19:15:37 -109.019923 0.097291 BFGS: 90 19:15:37 -108.463267 0.143249 BFGS: 91 19:15:37 -108.795321 0.093983 BFGS: 92 19:15:37 -109.424470 0.164806 BFGS: 93 19:15:37 -109.019787 0.096308 BFGS: 94 19:15:37 -108.452052 0.142912 BFGS: 95 19:15:37 -108.791157 0.093949 BFGS: 96 19:15:37 -109.428433 0.164028 BFGS: 97 19:15:37 -109.018952 0.095530 BFGS: 98 19:15:37 -108.443577 0.142736 BFGS: 99 19:15:37 -108.787736 0.093915 BFGS: 100 19:15:37 -109.432597 0.163789 BFGS: 101 19:15:37 -109.018597 0.094988 BFGS: 102 19:15:38 -108.436735 0.142657 BFGS: 103 19:15:38 -108.785133 0.093865 BFGS: 104 19:15:38 -109.436775 0.163768 BFGS: 105 19:15:38 -109.018687 0.055744 BFGS: 106 19:15:38 -109.124650 0.108641 BFGS: 107 19:15:38 -109.053991 0.098942 BFGS: 108 19:15:38 -108.423805 0.143457 BFGS: 109 19:15:38 -108.793511 0.092209 BFGS: 110 19:15:38 -109.436378 0.162253 BFGS: 111 19:15:38 -109.022188 0.055364 BFGS: 112 19:15:38 -109.126863 0.108709 BFGS: 113 19:15:38 -109.056809 0.099241 BFGS: 114 19:15:38 -108.417782 0.143468 BFGS: 115 19:15:39 -108.792487 0.092145 BFGS: 116 19:15:39 -109.438863 0.161667 BFGS: 117 19:15:39 -109.022595 0.055445 BFGS: 118 19:15:39 -109.127902 0.108655 BFGS: 119 19:15:39 -109.057410 0.099313 BFGS: 120 19:15:39 -108.412760 0.143540 BFGS: 121 19:15:39 -108.791095 0.092200 BFGS: 122 19:15:39 -109.441137 0.161234 BFGS: 123 19:15:39 -109.022809 0.055552 BFGS: 124 19:15:39 -109.128761 0.108601 BFGS: 125 19:15:39 -109.057853 0.050212 BFGS: 126 19:15:39 -109.079580 0.102257 BFGS: 127 19:15:39 -109.065031 0.100426 BFGS: 128 19:15:39 -108.410129 0.144480 BFGS: 129 19:15:40 -108.792660 0.092381 BFGS: 130 19:15:40 -109.431316 0.159180 BFGS: 131 19:15:40 -109.020466 0.056240 BFGS: 132 19:15:40 -109.124859 0.108066 BFGS: 133 19:15:40 -109.054964 0.050946 BFGS: 134 19:15:40 -109.076380 0.101938 BFGS: 135 19:15:40 -109.062044 0.049980 BFGS: 136 19:15:40 -109.066540 0.049366 BFGS: 137 19:15:40 -109.430420 0.154207 BFGS: 138 19:15:40 -109.160405 0.114572 BFGS: 139 19:15:40 -108.438421 0.128791 BFGS: 140 19:15:40 -108.839957 0.081299 BFGS: 141 19:15:40 -109.501395 0.164726 BFGS: 142 19:15:40 -109.067063 0.049751 BFGS: 143 19:15:41 -109.173041 0.116743 BFGS: 144 19:15:41 -109.101014 0.106224 BFGS: 145 19:15:41 -108.428234 0.130660 BFGS: 146 19:15:41 -108.817573 0.085019 BFGS: 147 19:15:41 -109.507320 0.165733 BFGS: 148 19:15:41 -109.058814 0.051192 BFGS: 149 19:15:41 -109.169421 0.116403 BFGS: 150 19:15:41 -109.094812 0.046216 BFGS: 151 19:15:41 -109.117304 0.108794 BFGS: 152 19:15:41 -109.102109 0.045267 BFGS: 153 19:15:41 -109.106808 0.044654 BFGS: 154 19:15:41 -109.441544 0.156326 BFGS: 155 19:15:42 -109.190558 0.119473 BFGS: 156 19:15:42 -108.513737 0.115476 BFGS: 157 19:15:42 -108.884628 0.074456 BFGS: 158 19:15:42 -109.520470 0.167799 BFGS: 159 19:15:42 -109.098758 0.046086 BFGS: 160 19:15:42 -109.199224 0.120847 BFGS: 161 19:15:42 -109.130537 0.041845 BFGS: 162 19:15:42 -109.150715 0.039157 BFGS: 163 19:15:42 -109.442237 0.155630 BFGS: 164 19:15:42 -109.216728 0.123102 BFGS: 165 19:15:42 -108.550293 0.110305 BFGS: 166 19:15:42 -108.904884 0.072229 BFGS: 167 19:15:43 -109.522217 0.167003 BFGS: 168 19:15:43 -109.108736 0.044994 BFGS: 169 19:15:43 -109.205582 0.031950 BFGS: 170 19:15:43 -109.442101 0.155220 BFGS: 171 19:15:43 -109.250896 0.025853 BFGS: 172 19:15:43 -109.281569 0.021705 BFGS: 173 19:15:43 -109.441860 0.154480 BFGS: 174 19:15:43 -109.303920 0.018650 BFGS: 175 19:15:43 -109.320759 0.016334 BFGS: 176 19:15:43 -109.442167 0.002478 BFGS: 177 19:15:44 -109.442360 0.002440 BFGS: 178 19:15:44 -109.442942 0.001448 BFGS: 179 19:15:44 -109.442687 0.001434 BFGS: 180 19:15:44 -109.442052 0.001884 BFGS: 181 19:15:44 -109.441694 0.002042 BFGS: 182 19:15:44 -109.440963 0.002043 BFGS: 183 19:15:44 -109.439973 0.001759 BFGS: 184 19:15:44 -109.438748 0.001063 BFGS: 185 19:15:44 -109.438229 0.000395 BFGS: 186 19:15:44 -109.438545 0.000228 BFGS: 187 19:15:44 -109.438871 0.000058 BFGS: 188 19:15:44 -109.438960 0.000010 BFGS: 189 19:15:44 -109.438974 0.000003 BFGS: 190 19:15:45 -109.438975 0.000001 BFGS: 191 19:15:45 -109.438975 0.000000 BFGS: 192 19:15:45 -109.438976 0.000000 BFGS: 193 19:15:45 -109.438976 0.000000 BFGS: 194 19:15:45 -109.438975 0.000000 BFGS: 195 19:15:45 -109.438969 0.000001 BFGS: 196 19:15:45 -109.438975 0.000000 BFGS: 197 19:15:45 -109.438976 0.000000 BFGS: 198 19:15:45 -109.438976 0.000000 BFGS: 199 19:15:45 -109.438975 0.000000 BFGS: 200 19:15:45 -109.438976 0.000000 BFGS: 201 19:15:45 -109.438975 0.000000 BFGS: 202 19:15:45 -109.438975 0.000000 BFGS: 203 19:15:46 -109.438976 0.000000 BFGS: 204 19:15:46 -109.438976 0.000000 BFGS: 205 19:15:46 -109.438975 0.000000 BFGS: 206 19:15:46 -109.438975 0.000000 BFGS: 207 19:15:46 -109.438975 0.000000 BFGS: 208 19:15:46 -109.438975 0.000000 BFGS: 209 19:15:46 -109.438975 0.000000 BFGS: 210 19:15:46 -109.438976 0.000000 BFGS: 211 19:15:46 -109.438976 0.000000 BFGS: 212 19:15:46 -109.438975 0.000000 BFGS: 213 19:15:47 -109.438975 0.000000 BFGS: 214 19:15:47 -109.438975 0.000000 BFGS: 215 19:15:47 -109.438975 0.000000 BFGS: 216 19:15:47 -109.438975 0.000000 BFGS: 217 19:15:47 -109.438974 0.000000 BFGS: 218 19:15:47 -109.438975 0.000000 BFGS: 219 19:15:47 -109.438975 0.000000 BFGS: 220 19:15:47 -109.438975 0.000000 BFGS: 221 19:15:47 -109.438975 0.000000 BFGS: 222 19:15:47 -109.438975 0.000000 BFGS: 223 19:15:47 -109.438975 0.000000 BFGS: 224 19:15:48 -109.438975 0.000000 BFGS: 225 19:15:48 -109.438975 0.000000 BFGS: 226 19:15:48 -109.438975 0.000000 BFGS: 227 19:15:48 -109.438975 0.000000 BFGS: 228 19:15:48 -109.438975 0.000000 BFGS: 229 19:15:48 -109.438975 0.000000 BFGS: 230 19:15:48 -109.438975 0.000000 BFGS: 231 19:15:48 -109.438975 0.000000 BFGS: 232 19:15:48 -109.438975 0.000000 BFGS: 233 19:15:48 -109.438975 0.000000 BFGS: 234 19:15:48 -109.438974 0.000000 BFGS: 235 19:15:48 -109.438975 0.000000 BFGS: 236 19:15:49 -109.438975 0.000000 BFGS: 237 19:15:49 -109.438976 0.000000 BFGS: 238 19:15:49 -109.438975 0.000000 BFGS: 239 19:15:49 -109.438976 0.000000 BFGS: 240 19:15:49 -109.438975 0.000000 BFGS: 241 19:15:49 -109.438975 0.000000 BFGS: 242 19:15:49 -109.438975 0.000000 BFGS: 243 19:15:49 -109.438975 0.000000 BFGS: 244 19:15:49 -109.438976 0.000000 BFGS: 245 19:15:49 -109.438975 0.000000 BFGS: 246 19:15:50 -109.438976 0.000000 BFGS: 247 19:15:50 -109.438975 0.000000 BFGS: 248 19:15:50 -109.438976 0.000000 BFGS: 249 19:15:50 -109.438975 0.000000 BFGS: 250 19:15:50 -109.438976 0.000000 BFGS: 251 19:15:50 -109.438975 0.000000 BFGS: 252 19:15:50 -109.438976 0.000000 BFGS: 253 19:15:50 -109.438975 0.000000 BFGS: 254 19:15:50 -109.438975 0.000000 BFGS: 255 19:15:50 -109.438975 0.000000 BFGS: 256 19:15:50 -109.438975 0.000000 BFGS: 257 19:15:51 -109.438975 0.000000 BFGS: 258 19:15:51 -109.438976 0.000000 BFGS: 259 19:15:51 -109.438975 0.000000 BFGS: 260 19:15:51 -109.438976 0.000000 BFGS: 261 19:15:51 -109.438975 0.000000 BFGS: 262 19:15:51 -109.438976 0.000000 BFGS: 263 19:15:51 -109.438975 0.000000 BFGS: 264 19:15:51 -109.438975 0.000000 BFGS: 265 19:15:51 -109.438976 0.000000 BFGS: 266 19:15:51 -109.438975 0.000000 BFGS: 267 19:15:51 -109.438976 0.000000 BFGS: 268 19:15:52 -109.438975 0.000000 BFGS: 269 19:15:52 -109.438975 0.000000 BFGS: 270 19:15:52 -109.438975 0.000000 BFGS: 271 19:15:52 -109.438975 0.000000 BFGS: 272 19:15:52 -109.438975 0.000000 BFGS: 273 19:15:52 -109.438975 0.000000 BFGS: 274 19:15:52 -109.438975 0.000000 BFGS: 275 19:15:52 -109.438976 0.000000 BFGS: 276 19:15:52 -109.438975 0.000000 BFGS: 277 19:15:52 -109.438975 0.000000 BFGS: 278 19:15:53 -109.438975 0.000000 BFGS: 279 19:15:53 -109.438976 0.000000 BFGS: 280 19:15:53 -109.438975 0.000000 BFGS: 281 19:15:53 -109.438976 0.000000 BFGS: 282 19:15:53 -109.438975 0.000000 BFGS: 283 19:15:53 -109.438975 0.000000 BFGS: 284 19:15:53 -109.438975 0.000000 BFGS: 285 19:15:53 -109.438976 0.000000 BFGS: 286 19:15:53 -109.438975 0.000000 BFGS: 287 19:15:53 -109.438975 0.000000 BFGS: 288 19:15:53 -109.438975 0.000000 BFGS: 289 19:15:54 -109.438975 0.000000 BFGS: 290 19:15:54 -109.438975 0.000000 BFGS: 291 19:15:54 -109.438975 0.000000 BFGS: 292 19:15:54 -109.438975 0.000000 BFGS: 293 19:15:54 -109.438975 0.000000 BFGS: 294 19:15:54 -109.438974 0.000000 BFGS: 295 19:15:54 -109.438975 0.000000 BFGS: 296 19:15:54 -109.438975 0.000000 BFGS: 297 19:15:54 -109.438975 0.000000 BFGS: 298 19:15:54 -109.438975 0.000000 BFGS: 299 19:15:54 -109.438975 0.000000 BFGS: 300 19:15:54 -109.438975 0.000000 BFGS: 301 19:15:55 -109.438975 0.000000 BFGS: 302 19:15:55 -109.438975 0.000000 BFGS: 303 19:15:55 -109.438975 0.000000 BFGS: 304 19:15:55 -109.438975 0.000000 BFGS: 305 19:15:55 -109.438976 0.000000 BFGS: 306 19:15:55 -109.438975 0.000000 BFGS: 307 19:15:55 -109.438975 0.000000 BFGS: 308 19:15:55 -109.438975 0.000000 BFGS: 309 19:15:55 -109.438975 0.000000 BFGS: 310 19:15:55 -109.438976 0.000000 BFGS: 311 19:15:55 -109.438975 0.000000 BFGS: 312 19:15:56 -109.438975 0.000000 BFGS: 313 19:15:56 -109.438975 0.000000 BFGS: 314 19:15:56 -109.438975 0.000000 BFGS: 315 19:15:56 -109.438975 0.000000 BFGS: 316 19:15:56 -109.438975 0.000000 BFGS: 317 19:15:56 -109.438975 0.000000 BFGS: 318 19:15:56 -109.438975 0.000000 BFGS: 319 19:15:56 -109.438975 0.000000 BFGS: 320 19:15:56 -109.438974 0.000000 BFGS: 321 19:15:56 -109.438975 0.000000 BFGS: 322 19:15:56 -109.438975 0.000000 BFGS: 323 19:15:56 -109.438975 0.000000 BFGS: 324 19:15:57 -109.438975 0.000000 BFGS: 325 19:15:57 -109.438974 0.000000 BFGS: 326 19:15:57 -109.438975 0.000000 BFGS: 327 19:15:57 -109.438975 0.000000 BFGS: 328 19:15:57 -109.438975 0.000000 BFGS: 329 19:15:57 -109.438975 0.000000 BFGS: 330 19:15:57 -109.438976 0.000000 BFGS: 331 19:15:57 -109.438975 0.000000 BFGS: 332 19:15:57 -109.438975 0.000000 BFGS: 333 19:15:57 -109.438975 0.000000 BFGS: 334 19:15:57 -109.438975 0.000000 BFGS: 335 19:15:58 -109.438975 0.000000 BFGS: 336 19:15:58 -109.438975 0.000000 BFGS: 337 19:15:58 -109.438975 0.000000 BFGS: 338 19:15:58 -109.438975 0.000000 BFGS: 339 19:15:58 -109.438975 0.000000 BFGS: 340 19:15:58 -109.438975 0.000000 BFGS: 341 19:15:58 -109.438976 0.000000 BFGS: 342 19:15:58 -109.438975 0.000000 BFGS: 343 19:15:58 -109.438976 0.000000 BFGS: 344 19:15:58 -109.438975 0.000000 BFGS: 345 19:15:59 -109.438976 0.000000 BFGS: 346 19:15:59 -109.438976 0.000000 BFGS: 347 19:15:59 -109.438975 0.000000 BFGS: 348 19:15:59 -109.438976 0.000000 BFGS: 349 19:15:59 -109.438975 0.000000 BFGS: 350 19:15:59 -109.438975 0.000000 BFGS: 351 19:15:59 -109.438975 0.000000 BFGS: 352 19:15:59 -109.438975 0.000000 BFGS: 353 19:15:59 -109.438975 0.000000 BFGS: 354 19:15:59 -109.438975 0.000000 BFGS: 355 19:15:59 -109.438975 0.000000 BFGS: 356 19:16:00 -109.438975 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-109.438975 0.000000 BFGS: 9913 19:34:46 -109.438975 0.000000 BFGS: 9914 19:34:46 -109.438975 0.000000 BFGS: 9915 19:34:46 -109.438975 0.000000 BFGS: 9916 19:34:46 -109.438975 0.000000 BFGS: 9917 19:34:46 -109.438975 0.000000 BFGS: 9918 19:34:47 -109.438975 0.000000 BFGS: 9919 19:34:47 -109.438975 0.000000 BFGS: 9920 19:34:47 -109.438975 0.000000 BFGS: 9921 19:34:47 -109.438975 0.000000 BFGS: 9922 19:34:47 -109.438975 0.000000 BFGS: 9923 19:34:47 -109.438975 0.000000 BFGS: 9924 19:34:47 -109.438975 0.000000 BFGS: 9925 19:34:47 -109.438975 0.000000 BFGS: 9926 19:34:48 -109.438975 0.000000 BFGS: 9927 19:34:48 -109.438975 0.000000 BFGS: 9928 19:34:48 -109.438975 0.000000 BFGS: 9929 19:34:48 -109.438975 0.000000 BFGS: 9930 19:34:48 -109.438975 0.000000 BFGS: 9931 19:34:48 -109.438975 0.000000 BFGS: 9932 19:34:48 -109.438975 0.000000 BFGS: 9933 19:34:48 -109.438975 0.000000 BFGS: 9934 19:34:49 -109.438975 0.000000 BFGS: 9935 19:34:49 -109.438975 0.000000 BFGS: 9936 19:34:49 -109.438975 0.000000 BFGS: 9937 19:34:49 -109.438975 0.000000 BFGS: 9938 19:34:49 -109.438975 0.000000 BFGS: 9939 19:34:49 -109.438975 0.000000 BFGS: 9940 19:34:49 -109.438975 0.000000 BFGS: 9941 19:34:49 -109.438975 0.000000 BFGS: 9942 19:34:50 -109.438975 0.000000 BFGS: 9943 19:34:50 -109.438975 0.000000 BFGS: 9944 19:34:50 -109.438975 0.000000 BFGS: 9945 19:34:50 -109.438975 0.000000 BFGS: 9946 19:34:50 -109.438975 0.000000 BFGS: 9947 19:34:50 -109.438975 0.000000 BFGS: 9948 19:34:50 -109.438975 0.000000 BFGS: 9949 19:34:50 -109.438975 0.000000 BFGS: 9950 19:34:51 -109.438975 0.000000 BFGS: 9951 19:34:51 -109.438975 0.000000 BFGS: 9952 19:34:51 -109.438975 0.000000 BFGS: 9953 19:34:51 -109.438975 0.000000 BFGS: 9954 19:34:51 -109.438975 0.000000 BFGS: 9955 19:34:51 -109.438976 0.000000 BFGS: 9956 19:34:51 -109.438976 0.000000 BFGS: 9957 19:34:51 -109.438975 0.000000 BFGS: 9958 19:34:52 -109.438976 0.000000 BFGS: 9959 19:34:52 -109.438976 0.000000 BFGS: 9960 19:34:52 -109.438975 0.000000 BFGS: 9961 19:34:52 -109.438975 0.000000 BFGS: 9962 19:34:52 -109.438975 0.000000 BFGS: 9963 19:34:52 -109.438975 0.000000 BFGS: 9964 19:34:52 -109.438976 0.000000 BFGS: 9965 19:34:53 -109.438976 0.000000 BFGS: 9966 19:34:53 -109.438975 0.000000 BFGS: 9967 19:34:53 -109.438975 0.000000 BFGS: 9968 19:34:53 -109.438975 0.000000 BFGS: 9969 19:34:53 -109.438975 0.000000 BFGS: 9970 19:34:53 -109.438975 0.000000 BFGS: 9971 19:34:53 -109.438975 0.000000 BFGS: 9972 19:34:54 -109.438975 0.000000 BFGS: 9973 19:34:54 -109.438975 0.000000 BFGS: 9974 19:34:54 -109.438975 0.000000 BFGS: 9975 19:34:54 -109.438975 0.000000 BFGS: 9976 19:34:54 -109.438975 0.000000 BFGS: 9977 19:34:54 -109.438975 0.000000 BFGS: 9978 19:34:54 -109.438975 0.000000 BFGS: 9979 19:34:54 -109.438975 0.000000 BFGS: 9980 19:34:54 -109.438976 0.000000 BFGS: 9981 19:34:55 -109.438975 0.000000 BFGS: 9982 19:34:55 -109.438975 0.000000 BFGS: 9983 19:34:55 -109.438975 0.000000 BFGS: 9984 19:34:55 -109.438975 0.000000 BFGS: 9985 19:34:55 -109.438975 0.000000 BFGS: 9986 19:34:55 -109.438975 0.000000 BFGS: 9987 19:34:55 -109.438975 0.000000 BFGS: 9988 19:34:55 -109.438975 0.000000 BFGS: 9989 19:34:56 -109.438975 0.000000 BFGS: 9990 19:34:56 -109.438975 0.000000 BFGS: 9991 19:34:56 -109.438975 0.000000 BFGS: 9992 19:34:56 -109.438975 0.000000 BFGS: 9993 19:34:56 -109.438975 0.000000 BFGS: 9994 19:34:56 -109.438975 0.000000 BFGS: 9995 19:34:56 -109.438975 0.000000 BFGS: 9996 19:34:56 -109.438975 0.000000 BFGS: 9997 19:34:56 -109.438975 0.000000 BFGS: 9998 19:34:56 -109.438975 0.000000 BFGS: 9999 19:34:57 -109.438975 0.000000 BFGS: 10000 19:34:57 -109.438975 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.534609168846107e-08 eV/Angstrom Maximum stress component: 4.062593213957713e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[8.33333134e-02 7.82817832e-32 2.50000018e-01] [9.16666687e-01 2.12350584e-31 7.49999982e-01] [5.83333313e-01 5.00000000e-01 2.50000018e-01] [4.16666687e-01 5.00000000e-01 7.49999982e-01]] cellpar = Cell([[5.739073776473323, -8.408783925425152e-17, -1.4994399583566203], [-2.8820432467605274e-17, 3.4246722207198275, 6.906390976653987e-17], [-4.32251080776912, 1.2810232326293665e-16, 6.921365845627035]]) forces = [[-1.24065841e-08 -9.20681898e-25 -9.53460917e-08] [ 1.24065841e-08 9.20681898e-25 9.53460917e-08] [-1.24065841e-08 -9.20681898e-25 -9.53460917e-08] [ 1.24065841e-08 9.20681898e-25 9.53460917e-08]] stress = [ 4.06259321e-09 2.02445104e-09 -3.52047755e-09 -7.30614228e-28 -1.71691865e-09 3.64885114e-26] energy per atom = -27.35974384177817 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 19:35:12 -116.638871 28.694580 BFGS: 1 19:35:12 -121.271518 19.609269 BFGS: 2 19:35:12 -122.909642 15.202320 BFGS: 3 19:35:12 -123.354386 12.759126 BFGS: 4 19:35:12 -123.294870 11.101618 BFGS: 5 19:35:13 -122.964067 9.856721 BFGS: 6 19:35:13 -122.462774 8.860137 BFGS: 7 19:35:13 -121.851295 8.026142 BFGS: 8 19:35:13 -121.162578 7.303613 BFGS: 9 19:35:13 -120.470418 6.702127 BFGS: 10 19:35:13 -119.800590 6.196207 BFGS: 11 19:35:13 -119.162055 5.762187 BFGS: 12 19:35:13 -118.559177 5.383899 BFGS: 13 19:35:14 -117.993523 5.049688 BFGS: 14 19:35:14 -117.464910 4.750745 BFGS: 15 19:35:14 -116.972005 4.480215 BFGS: 16 19:35:14 -116.512846 4.232597 BFGS: 17 19:35:14 -116.085006 4.003430 BFGS: 18 19:35:14 -115.760603 3.768664 BFGS: 19 19:35:14 -115.458137 3.548964 BFGS: 20 19:35:14 -115.175450 3.340700 BFGS: 21 19:35:15 -114.910183 3.140899 BFGS: 22 19:35:15 -114.659819 2.947130 BFGS: 23 19:35:15 -114.417169 2.893238 BFGS: 24 19:35:15 -114.186310 2.833932 BFGS: 25 19:35:15 -113.964771 3.068235 BFGS: 26 19:35:15 -113.533611 2.967995 BFGS: 27 19:35:15 -113.139076 2.557313 BFGS: 28 19:35:15 -113.094225 2.481994 BFGS: 29 19:35:16 -112.999603 2.388395 BFGS: 30 19:35:16 -112.860330 2.279431 BFGS: 31 19:35:16 -112.677483 2.157973 BFGS: 32 19:35:16 -112.459891 2.027535 BFGS: 33 19:35:16 -112.205196 1.891948 BFGS: 34 19:35:16 -111.918394 1.754067 BFGS: 35 19:35:16 -111.605597 1.614785 BFGS: 36 19:35:16 -111.268184 1.476082 BFGS: 37 19:35:16 -110.909476 1.339133 BFGS: 38 19:35:17 -110.532647 1.204832 BFGS: 39 19:35:17 -110.140669 1.073811 BFGS: 40 19:35:17 -109.736236 0.946524 BFGS: 41 19:35:17 -109.321781 0.823261 BFGS: 42 19:35:17 -108.899465 0.704182 BFGS: 43 19:35:17 -108.471157 0.589368 BFGS: 44 19:35:17 -108.038524 0.478810 BFGS: 45 19:35:17 -107.600657 0.432306 BFGS: 46 19:35:17 -107.163509 0.387989 BFGS: 47 19:35:18 -106.725797 0.342485 BFGS: 48 19:35:18 -106.288572 0.295309 BFGS: 49 19:35:18 -105.852961 0.245510 BFGS: 50 19:35:18 -105.420771 0.190650 BFGS: 51 19:35:18 -105.232238 0.251627 BFGS: 52 19:35:18 -105.317971 0.227621 BFGS: 53 19:35:18 -105.932283 0.148095 BFGS: 54 19:35:18 -106.538065 0.197704 BFGS: 55 19:35:18 -106.778829 0.166035 BFGS: 56 19:35:19 -107.022036 0.082382 BFGS: 57 19:35:19 -106.981379 0.080347 BFGS: 58 19:35:19 -106.822049 0.110048 BFGS: 59 19:35:19 -106.615166 0.127318 BFGS: 60 19:35:19 -106.347861 0.121294 BFGS: 61 19:35:19 -106.182924 0.093739 BFGS: 62 19:35:19 -106.183645 0.113583 BFGS: 63 19:35:19 -106.271341 0.145017 BFGS: 64 19:35:20 -106.151620 0.172386 BFGS: 65 19:35:20 -105.996069 0.143207 BFGS: 66 19:35:20 -106.028061 0.123370 BFGS: 67 19:35:20 -106.065802 0.118100 BFGS: 68 19:35:20 -106.388508 0.081791 BFGS: 69 19:35:20 -106.623671 0.072192 BFGS: 70 19:35:20 -106.802236 0.153318 BFGS: 71 19:35:20 -106.637018 0.085817 BFGS: 72 19:35:21 -106.625384 0.121552 BFGS: 73 19:35:21 -106.509572 0.151696 BFGS: 74 19:35:21 -106.581054 0.106190 BFGS: 75 19:35:21 -106.588910 0.101283 BFGS: 76 19:35:21 -106.615283 0.074428 BFGS: 77 19:35:21 -106.626179 0.063350 BFGS: 78 19:35:21 -106.617612 0.095124 BFGS: 79 19:35:21 -106.577612 0.029600 BFGS: 80 19:35:21 -106.583266 0.113592 BFGS: 81 19:35:22 -106.577434 0.007330 BFGS: 82 19:35:22 -106.579143 0.004560 BFGS: 83 19:35:22 -106.581267 0.002666 BFGS: 84 19:35:22 -106.582379 0.002209 BFGS: 85 19:35:22 -106.582492 0.002169 BFGS: 86 19:35:22 -106.582510 0.002154 BFGS: 87 19:35:22 -106.582716 0.107731 BFGS: 88 19:35:22 -106.582510 0.001896 BFGS: 89 19:35:22 -106.582507 0.002154 BFGS: 90 19:35:23 -106.582510 0.002006 BFGS: 91 19:35:23 -106.582512 0.001990 BFGS: 92 19:35:23 -106.582518 0.001960 BFGS: 93 19:35:23 -106.582634 0.107882 BFGS: 94 19:35:23 -106.582518 0.001968 BFGS: 95 19:35:23 -106.582518 0.001972 BFGS: 96 19:35:23 -106.582518 0.001976 BFGS: 97 19:35:23 -106.582518 0.001979 BFGS: 98 19:35:23 -106.582632 0.107851 BFGS: 99 19:35:23 -106.582630 0.107860 BFGS: 100 19:35:24 -106.582283 0.002761 BFGS: 101 19:35:24 -106.582371 0.001976 BFGS: 102 19:35:24 -106.582457 0.001999 BFGS: 103 19:35:24 -106.582570 0.107837 BFGS: 104 19:35:24 -106.582457 0.001988 BFGS: 105 19:35:24 -106.582457 0.001984 BFGS: 106 19:35:24 -106.582457 0.001981 BFGS: 107 19:35:24 -106.582457 0.001980 BFGS: 108 19:35:24 -106.582458 0.001973 BFGS: 109 19:35:25 -106.582458 0.001969 BFGS: 110 19:35:25 -106.582462 0.001957 BFGS: 111 19:35:25 -106.582471 0.001940 BFGS: 112 19:35:25 -106.582496 0.001910 BFGS: 113 19:35:25 -106.582563 0.001859 BFGS: 114 19:35:25 -106.582737 0.001771 BFGS: 115 19:35:25 -106.583185 0.001612 BFGS: 116 19:35:25 -106.584289 0.001482 BFGS: 117 19:35:25 -106.586890 0.109015 BFGS: 118 19:35:25 -106.584320 0.001438 BFGS: 119 19:35:26 -106.584349 0.001515 BFGS: 120 19:35:26 -106.584481 0.001755 BFGS: 121 19:35:26 -106.584648 0.108077 BFGS: 122 19:35:26 -106.584482 0.001729 BFGS: 123 19:35:26 -106.584482 0.001723 BFGS: 124 19:35:26 -106.584487 0.001706 BFGS: 125 19:35:26 -106.584496 0.001690 BFGS: 126 19:35:26 -106.584527 0.001656 BFGS: 127 19:35:26 -106.584610 0.001600 BFGS: 128 19:35:27 -106.584833 0.001501 BFGS: 129 19:35:27 -106.585409 0.001322 BFGS: 130 19:35:27 -106.586793 0.001282 BFGS: 131 19:35:27 -106.589730 0.001163 BFGS: 132 19:35:27 -106.594181 0.000785 BFGS: 133 19:35:27 -106.597818 0.110160 BFGS: 134 19:35:27 -106.594197 0.000474 BFGS: 135 19:35:27 -106.594212 0.000462 BFGS: 136 19:35:27 -106.594359 0.000400 BFGS: 137 19:35:28 -106.594685 0.000322 BFGS: 138 19:35:28 -106.595523 0.000294 BFGS: 139 19:35:28 -106.596753 0.000195 BFGS: 140 19:35:28 -106.597708 0.000095 BFGS: 141 19:35:28 -106.597875 0.000030 BFGS: 142 19:35:28 -106.597801 0.000004 BFGS: 143 19:35:28 -106.597780 0.000000 BFGS: 144 19:35:28 -106.597890 0.109870 BFGS: 145 19:35:28 -106.597776 0.000000 BFGS: 146 19:35:29 -106.597776 0.000000 BFGS: 147 19:35:29 -106.597776 0.000000 BFGS: 148 19:35:29 -106.597776 0.000000 BFGS: 149 19:35:29 -106.597776 0.000000 BFGS: 150 19:35:29 -106.597776 0.000000 BFGS: 151 19:35:29 -106.597776 0.000000 BFGS: 152 19:35:29 -106.597776 0.000000 BFGS: 153 19:35:29 -106.597776 0.000000 BFGS: 154 19:35:29 -106.597776 0.000000 BFGS: 155 19:35:29 -106.597776 0.000000 BFGS: 156 19:35:30 -106.597776 0.000000 BFGS: 157 19:35:30 -106.597776 0.000000 BFGS: 158 19:35:30 -106.597776 0.000000 BFGS: 159 19:35:30 -106.597776 0.000000 BFGS: 160 19:35:30 -106.597776 0.000000 BFGS: 161 19:35:30 -106.597776 0.000000 BFGS: 162 19:35:30 -106.597776 0.000000 BFGS: 163 19:35:30 -106.597888 0.109869 BFGS: 164 19:35:30 -106.597774 0.000000 BFGS: 165 19:35:31 -106.597774 0.000000 BFGS: 166 19:35:31 -106.597774 0.000000 BFGS: 167 19:35:31 -106.597774 0.000000 BFGS: 168 19:35:31 -106.597774 0.000000 BFGS: 169 19:35:31 -106.597886 0.109869 BFGS: 170 19:35:31 -106.597773 0.000001 BFGS: 171 19:35:31 -106.597884 0.109869 BFGS: 172 19:35:31 -106.597771 0.000001 BFGS: 173 19:35:32 -106.597771 0.000001 BFGS: 174 19:35:32 -106.597771 0.000001 BFGS: 175 19:35:32 -106.597771 0.000001 BFGS: 176 19:35:32 -106.597882 0.109869 BFGS: 177 19:35:32 -106.597769 0.000001 BFGS: 178 19:35:32 -106.597769 0.000001 BFGS: 179 19:35:32 -106.597769 0.000001 BFGS: 180 19:35:32 -106.597769 0.000001 BFGS: 181 19:35:32 -106.597881 0.109868 BFGS: 182 19:35:32 -106.597767 0.000001 BFGS: 183 19:35:33 -106.597768 0.000002 BFGS: 184 19:35:33 -106.597768 0.000002 BFGS: 185 19:35:33 -106.597767 0.000001 BFGS: 186 19:35:33 -106.597879 0.109868 BFGS: 187 19:35:33 -106.597766 0.000002 BFGS: 188 19:35:33 -106.597765 0.000002 BFGS: 189 19:35:33 -106.597765 0.000002 BFGS: 190 19:35:33 -106.597765 0.000002 BFGS: 191 19:35:33 -106.597877 0.109868 BFGS: 192 19:35:34 -106.597764 0.000002 BFGS: 193 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-106.597763 0.000002 BFGS: 9827 19:50:56 -106.597763 0.000002 BFGS: 9828 19:50:56 -106.597763 0.000002 BFGS: 9829 19:50:56 -106.597763 0.000002 BFGS: 9830 19:50:56 -106.597763 0.000002 BFGS: 9831 19:50:56 -106.597874 0.109868 BFGS: 9832 19:50:56 -106.597763 0.000002 BFGS: 9833 19:50:56 -106.597763 0.000002 BFGS: 9834 19:50:56 -106.597874 0.109868 BFGS: 9835 19:50:56 -106.597763 0.000002 BFGS: 9836 19:50:57 -106.597763 0.000002 BFGS: 9837 19:50:57 -106.597763 0.000002 BFGS: 9838 19:50:57 -106.597763 0.000002 BFGS: 9839 19:50:57 -106.597763 0.000002 BFGS: 9840 19:50:57 -106.597763 0.000002 BFGS: 9841 19:50:57 -106.597763 0.000002 BFGS: 9842 19:50:57 -106.597763 0.000002 BFGS: 9843 19:50:57 -106.597763 0.000002 BFGS: 9844 19:50:57 -106.597875 0.109867 BFGS: 9845 19:50:57 -106.597763 0.000002 BFGS: 9846 19:50:57 -106.597763 0.000002 BFGS: 9847 19:50:57 -106.597763 0.000002 BFGS: 9848 19:50:57 -106.597763 0.000002 BFGS: 9849 19:50:57 -106.597763 0.000002 BFGS: 9850 19:50:58 -106.597763 0.000002 BFGS: 9851 19:50:58 -106.597763 0.000002 BFGS: 9852 19:50:58 -106.597763 0.000002 BFGS: 9853 19:50:58 -106.597763 0.000002 BFGS: 9854 19:50:58 -106.597763 0.000002 BFGS: 9855 19:50:58 -106.597763 0.000002 BFGS: 9856 19:50:58 -106.597763 0.000002 BFGS: 9857 19:50:58 -106.597763 0.000002 BFGS: 9858 19:50:58 -106.597763 0.000002 BFGS: 9859 19:50:58 -106.597763 0.000002 BFGS: 9860 19:50:58 -106.597763 0.000002 BFGS: 9861 19:50:58 -106.597763 0.000002 BFGS: 9862 19:50:58 -106.597763 0.000002 BFGS: 9863 19:50:58 -106.597763 0.000002 BFGS: 9864 19:50:59 -106.597875 0.109867 BFGS: 9865 19:50:59 -106.597763 0.000002 BFGS: 9866 19:50:59 -106.597763 0.000002 BFGS: 9867 19:50:59 -106.597875 0.109868 BFGS: 9868 19:50:59 -106.597763 0.000002 BFGS: 9869 19:50:59 -106.597763 0.000002 BFGS: 9870 19:50:59 -106.597875 0.109868 BFGS: 9871 19:50:59 -106.597763 0.000002 BFGS: 9872 19:50:59 -106.597875 0.109868 BFGS: 9873 19:50:59 -106.597875 0.109867 BFGS: 9874 19:50:59 -106.597874 0.109868 BFGS: 9875 19:50:59 -106.597875 0.109867 BFGS: 9876 19:50:59 -106.597763 0.000002 BFGS: 9877 19:51:00 -106.597875 0.109868 BFGS: 9878 19:51:00 -106.597763 0.000002 BFGS: 9879 19:51:00 -106.597763 0.000002 BFGS: 9880 19:51:00 -106.597875 0.109867 BFGS: 9881 19:51:00 -106.597875 0.109868 BFGS: 9882 19:51:00 -106.597763 0.000002 BFGS: 9883 19:51:00 -106.597875 0.109868 BFGS: 9884 19:51:00 -106.597763 0.000002 BFGS: 9885 19:51:00 -106.597875 0.109868 BFGS: 9886 19:51:00 -106.597875 0.109868 BFGS: 9887 19:51:00 -106.597763 0.000002 BFGS: 9888 19:51:00 -106.597763 0.000002 BFGS: 9889 19:51:00 -106.597763 0.000002 BFGS: 9890 19:51:00 -106.597763 0.000002 BFGS: 9891 19:51:01 -106.597763 0.000002 BFGS: 9892 19:51:01 -106.597763 0.000002 BFGS: 9893 19:51:01 -106.597763 0.000002 BFGS: 9894 19:51:01 -106.597763 0.000002 BFGS: 9895 19:51:01 -106.597763 0.000002 BFGS: 9896 19:51:01 -106.597763 0.000002 BFGS: 9897 19:51:01 -106.597763 0.000002 BFGS: 9898 19:51:01 -106.597763 0.000002 BFGS: 9899 19:51:01 -106.597763 0.000002 BFGS: 9900 19:51:01 -106.597763 0.000002 BFGS: 9901 19:51:01 -106.597763 0.000002 BFGS: 9902 19:51:01 -106.597763 0.000002 BFGS: 9903 19:51:01 -106.597763 0.000002 BFGS: 9904 19:51:01 -106.597763 0.000002 BFGS: 9905 19:51:02 -106.597875 0.109867 BFGS: 9906 19:51:02 -106.597763 0.000002 BFGS: 9907 19:51:02 -106.597763 0.000002 BFGS: 9908 19:51:02 -106.597763 0.000002 BFGS: 9909 19:51:02 -106.597763 0.000002 BFGS: 9910 19:51:02 -106.597763 0.000002 BFGS: 9911 19:51:02 -106.597763 0.000002 BFGS: 9912 19:51:02 -106.597763 0.000002 BFGS: 9913 19:51:02 -106.597763 0.000002 BFGS: 9914 19:51:02 -106.597763 0.000002 BFGS: 9915 19:51:02 -106.597763 0.000002 BFGS: 9916 19:51:02 -106.597763 0.000002 BFGS: 9917 19:51:02 -106.597763 0.000002 BFGS: 9918 19:51:03 -106.597763 0.000002 BFGS: 9919 19:51:03 -106.597874 0.109868 BFGS: 9920 19:51:03 -106.597763 0.000002 BFGS: 9921 19:51:03 -106.597763 0.000002 BFGS: 9922 19:51:03 -106.597763 0.000002 BFGS: 9923 19:51:03 -106.597763 0.000002 BFGS: 9924 19:51:03 -106.597763 0.000002 BFGS: 9925 19:51:03 -106.597763 0.000002 BFGS: 9926 19:51:03 -106.597874 0.109868 BFGS: 9927 19:51:03 -106.597763 0.000002 BFGS: 9928 19:51:03 -106.597874 0.109868 BFGS: 9929 19:51:03 -106.597763 0.000002 BFGS: 9930 19:51:03 -106.597763 0.000002 BFGS: 9931 19:51:03 -106.597763 0.000002 BFGS: 9932 19:51:04 -106.597763 0.000002 BFGS: 9933 19:51:04 -106.597875 0.109868 BFGS: 9934 19:51:04 -106.597763 0.000002 BFGS: 9935 19:51:04 -106.597763 0.000002 BFGS: 9936 19:51:04 -106.597763 0.000002 BFGS: 9937 19:51:04 -106.597763 0.000002 BFGS: 9938 19:51:04 -106.597875 0.109867 BFGS: 9939 19:51:04 -106.597763 0.000002 BFGS: 9940 19:51:04 -106.597763 0.000002 BFGS: 9941 19:51:04 -106.597763 0.000002 BFGS: 9942 19:51:04 -106.597763 0.000002 BFGS: 9943 19:51:04 -106.597763 0.000002 BFGS: 9944 19:51:04 -106.597763 0.000002 BFGS: 9945 19:51:05 -106.597763 0.000002 BFGS: 9946 19:51:05 -106.597763 0.000002 BFGS: 9947 19:51:05 -106.597763 0.000002 BFGS: 9948 19:51:05 -106.597763 0.000002 BFGS: 9949 19:51:05 -106.597763 0.000002 BFGS: 9950 19:51:05 -106.597763 0.000002 BFGS: 9951 19:51:05 -106.597763 0.000002 BFGS: 9952 19:51:05 -106.597763 0.000002 BFGS: 9953 19:51:05 -106.597763 0.000002 BFGS: 9954 19:51:05 -106.597763 0.000002 BFGS: 9955 19:51:05 -106.597763 0.000002 BFGS: 9956 19:51:05 -106.597763 0.000002 BFGS: 9957 19:51:05 -106.597763 0.000002 BFGS: 9958 19:51:05 -106.597763 0.000002 BFGS: 9959 19:51:06 -106.597874 0.109868 BFGS: 9960 19:51:06 -106.597763 0.000002 BFGS: 9961 19:51:06 -106.597763 0.000002 BFGS: 9962 19:51:06 -106.597763 0.000002 BFGS: 9963 19:51:06 -106.597763 0.000002 BFGS: 9964 19:51:06 -106.597763 0.000002 BFGS: 9965 19:51:06 -106.597763 0.000002 BFGS: 9966 19:51:06 -106.597763 0.000002 BFGS: 9967 19:51:06 -106.597763 0.000002 BFGS: 9968 19:51:06 -106.597875 0.109867 BFGS: 9969 19:51:06 -106.597763 0.000002 BFGS: 9970 19:51:06 -106.597763 0.000002 BFGS: 9971 19:51:06 -106.597763 0.000002 BFGS: 9972 19:51:06 -106.597874 0.109868 BFGS: 9973 19:51:07 -106.597763 0.000002 BFGS: 9974 19:51:07 -106.597874 0.109868 BFGS: 9975 19:51:07 -106.597763 0.000002 BFGS: 9976 19:51:07 -106.597763 0.000002 BFGS: 9977 19:51:07 -106.597763 0.000002 BFGS: 9978 19:51:07 -106.597763 0.000002 BFGS: 9979 19:51:07 -106.597875 0.109867 BFGS: 9980 19:51:07 -106.597763 0.000002 BFGS: 9981 19:51:07 -106.597763 0.000002 BFGS: 9982 19:51:07 -106.597763 0.000002 BFGS: 9983 19:51:07 -106.597763 0.000002 BFGS: 9984 19:51:07 -106.597763 0.000002 BFGS: 9985 19:51:07 -106.597763 0.000002 BFGS: 9986 19:51:08 -106.597763 0.000002 BFGS: 9987 19:51:08 -106.597875 0.109868 BFGS: 9988 19:51:08 -106.597763 0.000002 BFGS: 9989 19:51:08 -106.597763 0.000002 BFGS: 9990 19:51:08 -106.597763 0.000002 BFGS: 9991 19:51:08 -106.597763 0.000002 BFGS: 9992 19:51:08 -106.597763 0.000002 BFGS: 9993 19:51:08 -106.597763 0.000002 BFGS: 9994 19:51:08 -106.597875 0.109867 BFGS: 9995 19:51:08 -106.597875 0.109868 BFGS: 9996 19:51:08 -106.597763 0.000002 BFGS: 9997 19:51:08 -106.597763 0.000002 BFGS: 9998 19:51:08 -106.597763 0.000002 BFGS: 9999 19:51:08 -106.597875 0.109867 BFGS: 10000 19:51:09 -106.597763 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.35535127950023e-08 eV/Angstrom Maximum stress component: 6.332544010747372e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.49999989e-01 2.00796388e-31 9.99999989e-01] [7.50000011e-01 1.40820731e-28 1.08700873e-08] [7.49999989e-01 5.00000000e-01 9.99999989e-01] [2.50000011e-01 5.00000000e-01 1.08700946e-08]] cellpar = Cell([[6.677931920986894, 9.58449539652234e-20, 0.14810394366462126], [-2.191263847877129e-18, 6.195588179821262, -1.3881908358055504e-18], [-5.072578208838045, 1.3483635171711028e-18, 2.780589707599019]]) forces = [[ 9.35535128e-08 -9.27085853e-27 -1.95313748e-08] [-9.35535128e-08 9.27085853e-27 1.95313748e-08] [ 9.35535128e-08 -9.27085853e-27 -1.95313748e-08] [-9.35535128e-08 9.27085853e-27 1.95313748e-08]] stress = [ 6.33254401e-08 6.03924065e-08 6.17172728e-08 -1.49942445e-26 3.81088327e-09 7.94663138e-27] energy per atom = -26.649440730719125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hP1_191_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.