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_SunStirnerHagston_2006_MgO__SM_152356670345_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 15:28:33 -82.212383 11.144496 BFGS: 1 15:28:33 -81.806610 15.859910 BFGS: 2 15:28:33 -80.744828 16.352809 BFGS: 3 15:28:33 -79.653805 16.494189 BFGS: 4 15:28:33 -78.635709 16.876825 BFGS: 5 15:28:33 -77.610694 17.521404 BFGS: 6 15:28:33 -77.057616 18.560995 BFGS: 7 15:28:33 -76.584088 19.330872 BFGS: 8 15:28:33 -76.178266 19.958674 BFGS: 9 15:28:33 -75.801190 20.411250 BFGS: 10 15:28:33 -75.496156 20.770327 BFGS: 11 15:28:33 -75.291595 21.025336 BFGS: 12 15:28:33 -75.197911 21.146296 BFGS: 13 15:28:33 -75.220857 21.112514 BFGS: 14 15:28:33 -75.365582 20.910056 BFGS: 15 15:28:33 -75.847135 20.416199 BFGS: 16 15:28:33 -76.432843 19.703531 BFGS: 17 15:28:33 -77.235927 18.693948 BFGS: 18 15:28:33 -78.110356 17.485704 BFGS: 19 15:28:33 -79.030947 16.102660 BFGS: 20 15:28:33 -79.953044 14.794880 BFGS: 21 15:28:33 -80.701880 13.905208 BFGS: 22 15:28:33 -81.301725 13.070974 BFGS: 23 15:28:33 -81.776743 12.295289 BFGS: 24 15:28:33 -82.146675 11.576474 BFGS: 25 15:28:33 -82.428014 10.910893 BFGS: 26 15:28:33 -82.634392 10.294327 BFGS: 27 15:28:33 -82.777125 9.722533 BFGS: 28 15:28:33 -82.865596 9.191518 BFGS: 29 15:28:33 -82.907675 8.697625 BFGS: 30 15:28:33 -82.909938 8.237559 BFGS: 31 15:28:33 -82.877662 7.808368 BFGS: 32 15:28:33 -82.816026 7.407427 BFGS: 33 15:28:33 -82.728773 7.032394 BFGS: 34 15:28:33 -82.619531 6.681148 BFGS: 35 15:28:33 -82.491588 6.351810 BFGS: 36 15:28:33 -82.347256 6.042639 BFGS: 37 15:28:33 -82.188496 5.752098 BFGS: 38 15:28:33 -82.017884 5.478809 BFGS: 39 15:28:33 -81.836712 5.221487 BFGS: 40 15:28:33 -81.646802 4.979042 BFGS: 41 15:28:33 -81.448758 4.750343 BFGS: 42 15:28:33 -81.244947 4.534537 BFGS: 43 15:28:33 -81.035825 4.330672 BFGS: 44 15:28:33 -80.822313 4.137940 BFGS: 45 15:28:33 -80.605221 3.955595 BFGS: 46 15:28:33 -80.385273 3.782942 BFGS: 47 15:28:33 -80.163094 3.619349 BFGS: 48 15:28:33 -79.939247 3.464220 BFGS: 49 15:28:33 -79.713929 3.316999 BFGS: 50 15:28:33 -79.488154 3.177193 BFGS: 51 15:28:33 -79.262017 3.044322 BFGS: 52 15:28:33 -79.035814 2.917940 BFGS: 53 15:28:33 -78.809564 2.797630 BFGS: 54 15:28:33 -78.584069 2.683018 BFGS: 55 15:28:33 -78.359286 2.573748 BFGS: 56 15:28:33 -78.135379 2.469483 BFGS: 57 15:28:33 -77.912209 2.369890 BFGS: 58 15:28:33 -77.690500 2.274731 BFGS: 59 15:28:33 -77.470072 2.183698 BFGS: 60 15:28:33 -77.250996 2.096544 BFGS: 61 15:28:33 -77.033366 2.013024 BFGS: 62 15:28:33 -76.817236 1.932922 BFGS: 63 15:28:33 -76.602674 1.856035 BFGS: 64 15:28:33 -76.389688 1.782152 BFGS: 65 15:28:33 -76.178325 1.711102 BFGS: 66 15:28:33 -75.968600 1.642716 BFGS: 67 15:28:33 -75.760538 1.576835 BFGS: 68 15:28:33 -75.554155 1.513310 BFGS: 69 15:28:33 -75.349451 1.452005 BFGS: 70 15:28:33 -75.146438 1.392790 BFGS: 71 15:28:33 -74.945118 1.335544 BFGS: 72 15:28:33 -74.745498 1.280155 BFGS: 73 15:28:33 -74.547585 1.226517 BFGS: 74 15:28:33 -74.351378 1.174534 BFGS: 75 15:28:33 -74.156888 1.124113 BFGS: 76 15:28:33 -73.964121 1.075170 BFGS: 77 15:28:33 -73.773092 1.027624 BFGS: 78 15:28:33 -73.583530 0.981349 BFGS: 79 15:28:33 -73.396021 0.936408 BFGS: 80 15:28:33 -73.210305 0.892655 BFGS: 81 15:28:33 -73.026414 0.851373 BFGS: 82 15:28:33 -72.844378 0.867057 BFGS: 83 15:28:33 -72.664237 0.881901 BFGS: 84 15:28:33 -72.486040 0.895912 BFGS: 85 15:28:33 -72.309867 0.982058 BFGS: 86 15:28:33 -72.138296 0.993181 BFGS: 87 15:28:33 -71.969816 1.003425 BFGS: 88 15:28:33 -71.803937 1.012806 BFGS: 89 15:28:33 -71.640764 1.021316 BFGS: 90 15:28:33 -71.480417 1.028945 BFGS: 91 15:28:33 -71.323033 1.035676 BFGS: 92 15:28:33 -71.168765 1.041486 BFGS: 93 15:28:33 -71.017782 1.046342 BFGS: 94 15:28:33 -70.870283 1.050201 BFGS: 95 15:28:33 -70.726500 1.053000 BFGS: 96 15:28:33 -70.586726 1.054648 BFGS: 97 15:28:33 -70.451375 1.055012 BFGS: 98 15:28:33 -70.321054 1.053887 BFGS: 99 15:28:33 -70.196757 1.050962 BFGS: 100 15:28:33 -70.080077 0.985472 BFGS: 101 15:28:33 -69.964220 0.981224 BFGS: 102 15:28:33 -69.855395 0.974949 BFGS: 103 15:28:33 -69.756031 0.966054 BFGS: 104 15:28:33 -69.669997 0.953621 BFGS: 105 15:28:33 -69.603778 0.940968 BFGS: 106 15:28:33 -69.569133 0.950846 BFGS: 107 15:28:33 -69.589304 0.963693 BFGS: 108 15:28:33 -69.704004 0.980129 BFGS: 109 15:28:33 -69.904075 0.994807 BFGS: 110 15:28:33 -70.108084 1.003612 BFGS: 111 15:28:33 -70.299174 1.008943 BFGS: 112 15:28:33 -70.482771 1.012889 BFGS: 113 15:28:33 -70.665411 1.016981 BFGS: 114 15:28:33 -70.854044 1.022927 BFGS: 115 15:28:33 -71.059166 1.034384 BFGS: 116 15:28:33 -71.146388 1.049774 BFGS: 117 15:28:33 -71.097897 1.066876 BFGS: 118 15:28:33 -71.005732 1.077214 BFGS: 119 15:28:33 -70.904812 1.085309 BFGS: 120 15:28:33 -70.804583 1.092465 BFGS: 121 15:28:33 -70.709650 1.099087 BFGS: 122 15:28:33 -70.623202 1.105399 BFGS: 123 15:28:33 -70.548297 1.111316 BFGS: 124 15:28:33 -70.486416 1.116569 BFGS: 125 15:28:33 -70.436779 1.121190 BFGS: 126 15:28:33 -70.397987 1.125270 BFGS: 127 15:28:33 -70.368455 1.128846 BFGS: 128 15:28:33 -70.346445 1.132155 BFGS: 129 15:28:33 -70.330947 1.135217 BFGS: 130 15:28:33 -70.320912 1.138080 BFGS: 131 15:28:33 -70.315534 1.140776 BFGS: 132 15:28:33 -70.313913 1.143364 BFGS: 133 15:28:33 -70.316159 1.145754 BFGS: 134 15:28:33 -70.321572 1.148001 BFGS: 135 15:28:33 -70.329582 1.150109 BFGS: 136 15:28:33 -70.340533 1.152026 BFGS: 137 15:28:33 -70.353958 1.153750 BFGS: 138 15:28:33 -70.369719 1.155256 BFGS: 139 15:28:33 -70.387719 1.156510 BFGS: 140 15:28:33 -70.407895 1.157476 BFGS: 141 15:28:33 -70.430212 1.158113 BFGS: 142 15:28:34 -70.454671 1.158378 BFGS: 143 15:28:34 -70.481297 1.158219 BFGS: 144 15:28:34 -70.510152 1.157582 BFGS: 145 15:28:34 -70.541252 1.156056 BFGS: 146 15:28:34 -70.574445 1.154207 BFGS: 147 15:28:34 -70.610420 1.151694 BFGS: 148 15:28:34 -70.649333 1.148421 BFGS: 149 15:28:34 -70.691441 1.144286 BFGS: 150 15:28:34 -70.737368 1.139097 BFGS: 151 15:28:34 -70.786926 1.132840 BFGS: 152 15:28:34 -70.841074 1.125317 BFGS: 153 15:28:34 -70.900514 1.116337 BFGS: 154 15:28:34 -70.966193 1.104995 BFGS: 155 15:28:34 -71.038418 1.092212 BFGS: 156 15:28:34 -71.119644 1.077126 BFGS: 157 15:28:34 -71.211645 1.059263 BFGS: 158 15:28:34 -71.316979 1.037922 BFGS: 159 15:28:34 -71.437929 1.012415 BFGS: 160 15:28:34 -71.577691 0.981814 BFGS: 161 15:28:34 -71.730096 0.947077 BFGS: 162 15:28:34 -71.874165 0.912861 BFGS: 163 15:28:34 -72.004824 0.880273 BFGS: 164 15:28:34 -72.116514 0.850464 BFGS: 165 15:28:34 -72.187262 0.898932 BFGS: 166 15:28:34 -72.311466 0.877827 BFGS: 167 15:28:34 -72.444043 0.859655 BFGS: 168 15:28:34 -72.558092 0.849772 BFGS: 169 15:28:34 -72.743621 0.843382 BFGS: 170 15:28:34 -72.898153 0.845861 BFGS: 171 15:28:34 -73.018979 0.779332 BFGS: 172 15:28:34 -73.061079 0.800473 BFGS: 173 15:28:34 -73.117211 0.819155 BFGS: 174 15:28:34 -73.183845 0.836203 BFGS: 175 15:28:34 -73.259264 0.851798 BFGS: 176 15:28:34 -73.342035 0.866128 BFGS: 177 15:28:34 -73.431254 0.879129 BFGS: 178 15:28:34 -73.526226 0.890599 BFGS: 179 15:28:34 -73.625549 0.900138 BFGS: 180 15:28:34 -73.723885 0.906998 BFGS: 181 15:28:34 -73.819864 0.910885 BFGS: 182 15:28:34 -73.912070 0.911494 BFGS: 183 15:28:34 -73.998966 0.908521 BFGS: 184 15:28:34 -74.078852 0.901661 BFGS: 185 15:28:34 -74.149803 0.890625 BFGS: 186 15:28:34 -74.209636 0.875146 BFGS: 187 15:28:34 -74.253228 0.856185 BFGS: 188 15:28:34 -74.279869 0.834184 BFGS: 189 15:28:34 -74.289269 0.809535 BFGS: 190 15:28:34 -74.281142 0.782640 BFGS: 191 15:28:34 -74.255074 0.753938 BFGS: 192 15:28:34 -74.210459 0.723941 BFGS: 193 15:28:34 -74.146388 0.658828 BFGS: 194 15:28:34 -74.042510 0.668999 BFGS: 195 15:28:34 -73.948252 0.637778 BFGS: 196 15:28:34 -73.834429 0.608467 BFGS: 197 15:28:34 -73.700978 0.583324 BFGS: 198 15:28:34 -73.552631 0.565339 BFGS: 199 15:28:34 -73.404051 0.558204 BFGS: 200 15:28:34 -73.309593 0.563879 BFGS: 201 15:28:34 -73.250596 0.579196 BFGS: 202 15:28:34 -73.244335 0.599484 BFGS: 203 15:28:34 -73.282774 0.613510 BFGS: 204 15:28:34 -73.326893 0.619409 BFGS: 205 15:28:34 -73.366523 0.620567 BFGS: 206 15:28:34 -73.390001 0.618169 BFGS: 207 15:28:34 -73.395862 0.614271 BFGS: 208 15:28:34 -73.390568 0.611255 BFGS: 209 15:28:34 -73.383006 0.609093 BFGS: 210 15:28:34 -73.378573 0.607928 BFGS: 211 15:28:34 -73.375777 0.606714 BFGS: 212 15:28:34 -73.376589 0.606139 BFGS: 213 15:28:34 -73.382032 0.604703 BFGS: 214 15:28:34 -73.386148 0.604194 BFGS: 215 15:28:34 -73.389581 0.603996 BFGS: 216 15:28:34 -73.390533 0.604019 BFGS: 217 15:28:34 -73.391379 0.604085 BFGS: 218 15:28:34 -73.391385 0.604097 BFGS: 219 15:28:34 -73.391186 0.604220 BFGS: 220 15:28:34 -73.390759 0.604421 BFGS: 221 15:28:34 -73.389668 0.604873 BFGS: 222 15:28:34 -73.388073 0.605539 BFGS: 223 15:28:34 -73.385785 0.606546 BFGS: 224 15:28:34 -73.382896 0.608029 BFGS: 225 15:28:34 -73.380197 0.610151 BFGS: 226 15:28:34 -73.381092 0.612825 BFGS: 227 15:28:34 -73.396083 0.615243 BFGS: 228 15:28:34 -73.454411 0.614307 BFGS: 229 15:28:34 -73.630270 0.612459 BFGS: 230 15:28:34 -73.895731 0.786564 BFGS: 231 15:28:34 -74.154126 0.872286 BFGS: 232 15:28:34 -74.410038 0.904083 BFGS: 233 15:28:34 -74.668078 0.898869 BFGS: 234 15:28:34 -74.931875 0.865636 BFGS: 235 15:28:34 -75.202813 0.809689 BFGS: 236 15:28:34 -75.479303 0.735121 BFGS: 237 15:28:34 -75.749374 0.648220 BFGS: 238 15:28:34 -76.010741 0.552360 BFGS: 239 15:28:34 -76.260781 0.450362 BFGS: 240 15:28:34 -76.496525 0.344814 BFGS: 241 15:28:34 -76.714229 0.238477 BFGS: 242 15:28:34 -76.908884 0.134780 BFGS: 243 15:28:34 -77.072514 0.039580 BFGS: 244 15:28:34 -77.186282 0.041319 BFGS: 245 15:28:34 -77.179024 0.042451 BFGS: 246 15:28:34 -77.137151 0.023380 BFGS: 247 15:28:34 -77.131781 0.009646 BFGS: 248 15:28:34 -77.131811 0.002903 BFGS: 249 15:28:34 -77.140541 0.001103 BFGS: 250 15:28:34 -77.141506 0.000218 BFGS: 251 15:28:34 -77.141625 0.000220 BFGS: 252 15:28:34 -77.141438 0.000158 BFGS: 253 15:28:34 -77.141238 0.000038 BFGS: 254 15:28:34 -77.141193 0.000003 BFGS: 255 15:28:34 -77.141192 0.000000 BFGS: 256 15:28:34 -77.141192 0.000000 BFGS: 257 15:28:34 -77.141192 0.000000 BFGS: 258 15:28:34 -77.141192 0.000000 BFGS: 259 15:28:34 -77.141192 0.000000 BFGS: 260 15:28:34 -77.141192 0.000000 BFGS: 261 15:28:34 -77.141192 0.000000 BFGS: 262 15:28:34 -77.141192 0.000000 BFGS: 263 15:28:34 -77.141192 0.000000 BFGS: 264 15:28:34 -77.141192 0.000000 BFGS: 265 15:28:34 -77.141192 0.000000 BFGS: 266 15:28:34 -77.141192 0.000000 BFGS: 267 15:28:34 -77.141192 0.000000 BFGS: 268 15:28:34 -77.141192 0.000000 BFGS: 269 15:28:34 -77.141192 0.000000 BFGS: 270 15:28:34 -77.141192 0.000000 BFGS: 271 15:28:34 -77.141192 0.000000 BFGS: 272 15:28:34 -77.141192 0.000000 BFGS: 273 15:28:34 -77.141192 0.000000 BFGS: 274 15:28:34 -77.141192 0.000000 BFGS: 275 15:28:34 -77.141192 0.000000 BFGS: 276 15:28:34 -77.141192 0.000000 BFGS: 277 15:28:34 -77.141192 0.000000 BFGS: 278 15:28:34 -77.141192 0.000000 BFGS: 279 15:28:34 -77.141192 0.000000 BFGS: 280 15:28:34 -77.141192 0.000000 BFGS: 281 15:28:34 -77.141192 0.000000 BFGS: 282 15:28:34 -77.141192 0.000000 BFGS: 283 15:28:34 -77.141046 0.266480 BFGS: 284 15:28:34 -76.903088 0.054449 BFGS: 285 15:28:34 -76.941023 0.027326 BFGS: 286 15:28:34 -77.044950 0.024228 BFGS: 287 15:28:34 -77.076211 0.016730 BFGS: 288 15:28:34 -77.089528 0.010829 BFGS: 289 15:28:34 -77.099888 0.008886 BFGS: 290 15:28:34 -77.122281 0.008871 BFGS: 291 15:28:34 -77.138293 0.007359 BFGS: 292 15:28:34 -77.142723 0.002335 BFGS: 293 15:28:34 -77.141617 0.000324 BFGS: 294 15:28:34 -77.141123 0.000108 BFGS: 295 15:28:34 -77.141021 0.000048 BFGS: 296 15:28:34 -77.141103 0.000027 BFGS: 297 15:28:34 -77.141175 0.000005 BFGS: 298 15:28:34 -77.141192 0.000001 BFGS: 299 15:28:34 -77.141192 0.000000 BFGS: 300 15:28:34 -77.141192 0.000000 BFGS: 301 15:28:34 -77.141192 0.000000 BFGS: 302 15:28:34 -77.141192 0.000000 BFGS: 303 15:28:34 -77.141192 0.000000 BFGS: 304 15:28:34 -77.141192 0.000000 BFGS: 305 15:28:34 -77.141192 0.000000 BFGS: 306 15:28:34 -77.141192 0.000000 BFGS: 307 15:28:34 -77.141192 0.000000 BFGS: 308 15:28:34 -77.141192 0.000000 BFGS: 309 15:28:34 -77.141192 0.000000 BFGS: 310 15:28:34 -77.141192 0.000000 BFGS: 311 15:28:34 -77.141192 0.000000 BFGS: 312 15:28:34 -77.141192 0.000000 BFGS: 313 15:28:35 -77.141046 0.266481 BFGS: 314 15:28:35 -77.141192 0.000000 BFGS: 315 15:28:35 -77.141192 0.000003 BFGS: 316 15:28:35 -77.141192 0.000000 BFGS: 317 15:28:35 -77.141192 0.000000 BFGS: 318 15:28:35 -77.141192 0.000000 BFGS: 319 15:28:35 -77.141192 0.000000 BFGS: 320 15:28:35 -77.141192 0.000000 BFGS: 321 15:28:35 -77.141192 0.000000 BFGS: 322 15:28:35 -77.141192 0.000000 BFGS: 323 15:28:35 -77.141192 0.000000 BFGS: 324 15:28:35 -77.141192 0.000000 BFGS: 325 15:28:35 -77.141192 0.000000 BFGS: 326 15:28:35 -77.141192 0.000000 BFGS: 327 15:28:35 -77.141192 0.000000 BFGS: 328 15:28:35 -77.141192 0.000000 BFGS: 329 15:28:35 -77.141192 0.000000 BFGS: 330 15:28:35 -77.141192 0.000000 BFGS: 331 15:28:35 -77.141192 0.000000 BFGS: 332 15:28:35 -77.141192 0.000000 BFGS: 333 15:28:35 -77.141192 0.000000 BFGS: 334 15:28:35 -77.141192 0.000000 BFGS: 335 15:28:35 -77.141192 0.000000 BFGS: 336 15:28:35 -77.141192 0.000000 BFGS: 337 15:28:35 -77.141192 0.000000 BFGS: 338 15:28:35 -77.141192 0.000000 BFGS: 339 15:28:35 -77.141192 0.000000 BFGS: 340 15:28:35 -77.141192 0.000000 BFGS: 341 15:28:35 -77.141192 0.000000 BFGS: 342 15:28:35 -77.141192 0.000000 BFGS: 343 15:28:35 -77.141192 0.000000 BFGS: 344 15:28:35 -77.141192 0.000000 BFGS: 345 15:28:35 -77.141192 0.000000 BFGS: 346 15:28:35 -77.141192 0.000000 BFGS: 347 15:28:35 -77.141192 0.000000 BFGS: 348 15:28:35 -77.141192 0.000000 BFGS: 349 15:28:35 -77.141192 0.000000 BFGS: 350 15:28:35 -77.141192 0.000000 BFGS: 351 15:28:35 -77.141192 0.000000 BFGS: 352 15:28:35 -77.141192 0.000000 BFGS: 353 15:28:35 -77.141192 0.000000 BFGS: 354 15:28:35 -77.141192 0.000000 BFGS: 355 15:28:35 -77.141192 0.000000 BFGS: 356 15:28:35 -77.141192 0.000000 BFGS: 357 15:28:35 -77.141192 0.000000 BFGS: 358 15:28:35 -77.141192 0.000000 BFGS: 359 15:28:35 -77.141192 0.000000 BFGS: 360 15:28:35 -77.141192 0.000000 BFGS: 361 15:28:35 -77.141192 0.000000 BFGS: 362 15:28:35 -77.141192 0.000000 BFGS: 363 15:28:35 -77.141192 0.000000 BFGS: 364 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0.000003 BFGS: 9727 15:29:27 -77.141169 0.000003 BFGS: 9728 15:29:27 -77.141169 0.000003 BFGS: 9729 15:29:27 -77.141169 0.000003 BFGS: 9730 15:29:27 -77.141169 0.000003 BFGS: 9731 15:29:27 -77.141023 0.266477 BFGS: 9732 15:29:27 -77.141169 0.000003 BFGS: 9733 15:29:27 -77.141169 0.000003 BFGS: 9734 15:29:27 -77.141169 0.000003 BFGS: 9735 15:29:27 -77.141169 0.000003 BFGS: 9736 15:29:27 -77.141169 0.000003 BFGS: 9737 15:29:27 -77.141169 0.000003 BFGS: 9738 15:29:27 -77.141023 0.266477 BFGS: 9739 15:29:27 -77.141169 0.000003 BFGS: 9740 15:29:27 -77.141169 0.000003 BFGS: 9741 15:29:27 -77.141169 0.000003 BFGS: 9742 15:29:27 -77.141169 0.000003 BFGS: 9743 15:29:27 -77.141169 0.000003 BFGS: 9744 15:29:27 -77.141169 0.000003 BFGS: 9745 15:29:27 -77.141169 0.000003 BFGS: 9746 15:29:27 -77.141169 0.000003 BFGS: 9747 15:29:27 -77.141169 0.000003 BFGS: 9748 15:29:27 -77.141169 0.000003 BFGS: 9749 15:29:27 -77.141169 0.000003 BFGS: 9750 15:29:27 -77.141169 0.000003 BFGS: 9751 15:29:27 -77.141169 0.000003 BFGS: 9752 15:29:27 -77.141169 0.000003 BFGS: 9753 15:29:27 -77.141169 0.000003 BFGS: 9754 15:29:27 -77.141169 0.000003 BFGS: 9755 15:29:27 -77.141169 0.000003 BFGS: 9756 15:29:27 -77.141169 0.000003 BFGS: 9757 15:29:27 -77.141169 0.000003 BFGS: 9758 15:29:27 -77.141169 0.000003 BFGS: 9759 15:29:27 -77.141169 0.000003 BFGS: 9760 15:29:27 -77.141169 0.000003 BFGS: 9761 15:29:27 -77.141169 0.000003 BFGS: 9762 15:29:27 -77.141169 0.000003 BFGS: 9763 15:29:27 -77.141169 0.000003 BFGS: 9764 15:29:27 -77.141169 0.000003 BFGS: 9765 15:29:27 -77.141169 0.000003 BFGS: 9766 15:29:27 -77.141169 0.000003 BFGS: 9767 15:29:27 -77.141169 0.000003 BFGS: 9768 15:29:27 -77.141169 0.000003 BFGS: 9769 15:29:27 -77.141169 0.000003 BFGS: 9770 15:29:27 -77.141169 0.000003 BFGS: 9771 15:29:27 -77.141169 0.000003 BFGS: 9772 15:29:27 -77.141169 0.000003 BFGS: 9773 15:29:27 -77.141169 0.000003 BFGS: 9774 15:29:27 -77.141169 0.000003 BFGS: 9775 15:29:27 -77.141169 0.000003 BFGS: 9776 15:29:27 -77.141169 0.000003 BFGS: 9777 15:29:27 -77.141169 0.000003 BFGS: 9778 15:29:27 -77.141169 0.000003 BFGS: 9779 15:29:27 -77.141169 0.000003 BFGS: 9780 15:29:28 -77.141169 0.000003 BFGS: 9781 15:29:28 -77.141169 0.000003 BFGS: 9782 15:29:28 -77.141169 0.000003 BFGS: 9783 15:29:28 -77.141169 0.000003 BFGS: 9784 15:29:28 -77.141169 0.000003 BFGS: 9785 15:29:28 -77.141169 0.000003 BFGS: 9786 15:29:28 -77.141169 0.000003 BFGS: 9787 15:29:28 -77.141169 0.000003 BFGS: 9788 15:29:28 -77.141168 0.000003 BFGS: 9789 15:29:28 -77.141169 0.000003 BFGS: 9790 15:29:28 -77.141169 0.000003 BFGS: 9791 15:29:28 -77.141169 0.000003 BFGS: 9792 15:29:28 -77.141169 0.000003 BFGS: 9793 15:29:28 -77.141169 0.000003 BFGS: 9794 15:29:28 -77.141169 0.000003 BFGS: 9795 15:29:28 -77.141169 0.000003 BFGS: 9796 15:29:28 -77.141169 0.000003 BFGS: 9797 15:29:28 -77.141168 0.000003 BFGS: 9798 15:29:28 -77.141169 0.000003 BFGS: 9799 15:29:28 -77.141169 0.000003 BFGS: 9800 15:29:28 -77.141169 0.000003 BFGS: 9801 15:29:28 -77.141169 0.000003 BFGS: 9802 15:29:28 -77.141169 0.000003 BFGS: 9803 15:29:28 -77.141169 0.000003 BFGS: 9804 15:29:28 -77.141169 0.000003 BFGS: 9805 15:29:28 -77.141169 0.000003 BFGS: 9806 15:29:28 -77.141169 0.000003 BFGS: 9807 15:29:28 -77.141168 0.000003 BFGS: 9808 15:29:28 -77.141169 0.000003 BFGS: 9809 15:29:28 -77.141169 0.000003 BFGS: 9810 15:29:28 -77.141169 0.000003 BFGS: 9811 15:29:28 -77.141169 0.000003 BFGS: 9812 15:29:28 -77.141169 0.000003 BFGS: 9813 15:29:28 -77.141169 0.000003 BFGS: 9814 15:29:28 -77.141169 0.000003 BFGS: 9815 15:29:28 -77.141169 0.000003 BFGS: 9816 15:29:28 -77.141169 0.000003 BFGS: 9817 15:29:28 -77.141168 0.000003 BFGS: 9818 15:29:28 -77.141169 0.000003 BFGS: 9819 15:29:28 -77.141169 0.000003 BFGS: 9820 15:29:28 -77.141169 0.000003 BFGS: 9821 15:29:28 -77.141169 0.000003 BFGS: 9822 15:29:28 -77.141169 0.000003 BFGS: 9823 15:29:28 -77.141169 0.000003 BFGS: 9824 15:29:28 -77.141169 0.000003 BFGS: 9825 15:29:28 -77.141169 0.000003 BFGS: 9826 15:29:28 -77.141169 0.000003 BFGS: 9827 15:29:28 -77.141169 0.000003 BFGS: 9828 15:29:28 -77.141169 0.000003 BFGS: 9829 15:29:28 -77.141169 0.000003 BFGS: 9830 15:29:28 -77.141169 0.000003 BFGS: 9831 15:29:28 -77.141169 0.000003 BFGS: 9832 15:29:28 -77.141169 0.000003 BFGS: 9833 15:29:28 -77.141169 0.000003 BFGS: 9834 15:29:28 -77.141169 0.000003 BFGS: 9835 15:29:28 -77.141168 0.000003 BFGS: 9836 15:29:28 -77.141169 0.000003 BFGS: 9837 15:29:28 -77.141169 0.000003 BFGS: 9838 15:29:28 -77.141169 0.000003 BFGS: 9839 15:29:28 -77.141169 0.000003 BFGS: 9840 15:29:28 -77.141169 0.000003 BFGS: 9841 15:29:28 -77.141169 0.000003 BFGS: 9842 15:29:28 -77.141169 0.000003 BFGS: 9843 15:29:28 -77.141169 0.000003 BFGS: 9844 15:29:28 -77.141169 0.000003 BFGS: 9845 15:29:28 -77.141169 0.000003 BFGS: 9846 15:29:28 -77.141169 0.000003 BFGS: 9847 15:29:28 -77.141169 0.000003 BFGS: 9848 15:29:28 -77.141169 0.000003 BFGS: 9849 15:29:28 -77.141169 0.000003 BFGS: 9850 15:29:28 -77.141169 0.000003 BFGS: 9851 15:29:28 -77.141169 0.000003 BFGS: 9852 15:29:28 -77.141169 0.000003 BFGS: 9853 15:29:28 -77.141169 0.000003 BFGS: 9854 15:29:28 -77.141169 0.000003 BFGS: 9855 15:29:28 -77.141169 0.000003 BFGS: 9856 15:29:28 -77.141169 0.000003 BFGS: 9857 15:29:28 -77.141169 0.000003 BFGS: 9858 15:29:28 -77.141169 0.000003 BFGS: 9859 15:29:28 -77.141169 0.000003 BFGS: 9860 15:29:28 -77.141169 0.000003 BFGS: 9861 15:29:28 -77.141169 0.000003 BFGS: 9862 15:29:28 -77.141168 0.000003 BFGS: 9863 15:29:28 -77.141169 0.000003 BFGS: 9864 15:29:28 -77.141169 0.000003 BFGS: 9865 15:29:28 -77.141169 0.000003 BFGS: 9866 15:29:28 -77.141169 0.000003 BFGS: 9867 15:29:28 -77.141169 0.000003 BFGS: 9868 15:29:28 -77.141169 0.000003 BFGS: 9869 15:29:28 -77.141169 0.000003 BFGS: 9870 15:29:28 -77.141169 0.000003 BFGS: 9871 15:29:28 -77.141169 0.000003 BFGS: 9872 15:29:28 -77.141168 0.000003 BFGS: 9873 15:29:28 -77.141169 0.000003 BFGS: 9874 15:29:28 -77.141169 0.000003 BFGS: 9875 15:29:28 -77.141169 0.000003 BFGS: 9876 15:29:28 -77.141169 0.000003 BFGS: 9877 15:29:28 -77.141169 0.000003 BFGS: 9878 15:29:28 -77.141169 0.000003 BFGS: 9879 15:29:28 -77.141169 0.000003 BFGS: 9880 15:29:28 -77.141169 0.000003 BFGS: 9881 15:29:28 -77.141169 0.000003 BFGS: 9882 15:29:28 -77.141169 0.000003 BFGS: 9883 15:29:28 -77.141169 0.000003 BFGS: 9884 15:29:28 -77.141169 0.000003 BFGS: 9885 15:29:28 -77.141169 0.000003 BFGS: 9886 15:29:28 -77.141169 0.000003 BFGS: 9887 15:29:28 -77.141169 0.000003 BFGS: 9888 15:29:28 -77.141169 0.000003 BFGS: 9889 15:29:28 -77.141169 0.000003 BFGS: 9890 15:29:28 -77.141169 0.000003 BFGS: 9891 15:29:28 -77.141169 0.000003 BFGS: 9892 15:29:28 -77.141169 0.000003 BFGS: 9893 15:29:28 -77.141169 0.000003 BFGS: 9894 15:29:28 -77.141169 0.000003 BFGS: 9895 15:29:28 -77.141169 0.000003 BFGS: 9896 15:29:28 -77.141169 0.000003 BFGS: 9897 15:29:28 -77.141169 0.000003 BFGS: 9898 15:29:28 -77.141169 0.000003 BFGS: 9899 15:29:28 -77.141169 0.000003 BFGS: 9900 15:29:28 -77.141169 0.000003 BFGS: 9901 15:29:28 -77.141169 0.000003 BFGS: 9902 15:29:28 -77.141169 0.000003 BFGS: 9903 15:29:28 -77.141169 0.000003 BFGS: 9904 15:29:28 -77.141169 0.000003 BFGS: 9905 15:29:28 -77.141169 0.000003 BFGS: 9906 15:29:28 -77.141169 0.000003 BFGS: 9907 15:29:28 -77.141168 0.000003 BFGS: 9908 15:29:28 -77.141169 0.000003 BFGS: 9909 15:29:28 -77.141169 0.000003 BFGS: 9910 15:29:28 -77.141169 0.000003 BFGS: 9911 15:29:28 -77.141169 0.000003 BFGS: 9912 15:29:28 -77.141169 0.000003 BFGS: 9913 15:29:28 -77.141169 0.000003 BFGS: 9914 15:29:28 -77.141169 0.000003 BFGS: 9915 15:29:28 -77.141169 0.000003 BFGS: 9916 15:29:28 -77.141169 0.000003 BFGS: 9917 15:29:28 -77.141169 0.000003 BFGS: 9918 15:29:28 -77.141169 0.000003 BFGS: 9919 15:29:28 -77.141169 0.000003 BFGS: 9920 15:29:28 -77.141169 0.000003 BFGS: 9921 15:29:28 -77.141169 0.000003 BFGS: 9922 15:29:28 -77.141169 0.000003 BFGS: 9923 15:29:28 -77.141169 0.000003 BFGS: 9924 15:29:28 -77.141169 0.000003 BFGS: 9925 15:29:28 -77.141169 0.000003 BFGS: 9926 15:29:28 -77.141169 0.000003 BFGS: 9927 15:29:28 -77.141169 0.000003 BFGS: 9928 15:29:28 -77.141169 0.000003 BFGS: 9929 15:29:28 -77.141169 0.000003 BFGS: 9930 15:29:28 -77.141169 0.000003 BFGS: 9931 15:29:28 -77.141169 0.000003 BFGS: 9932 15:29:28 -77.141168 0.000003 BFGS: 9933 15:29:28 -77.141169 0.000003 BFGS: 9934 15:29:28 -77.141169 0.000003 BFGS: 9935 15:29:28 -77.141169 0.000003 BFGS: 9936 15:29:28 -77.141169 0.000003 BFGS: 9937 15:29:28 -77.141169 0.000003 BFGS: 9938 15:29:28 -77.141169 0.000003 BFGS: 9939 15:29:28 -77.141169 0.000003 BFGS: 9940 15:29:28 -77.141169 0.000003 BFGS: 9941 15:29:28 -77.141168 0.000003 BFGS: 9942 15:29:28 -77.141169 0.000003 BFGS: 9943 15:29:28 -77.141169 0.000003 BFGS: 9944 15:29:28 -77.141169 0.000003 BFGS: 9945 15:29:28 -77.141169 0.000003 BFGS: 9946 15:29:28 -77.141169 0.000003 BFGS: 9947 15:29:28 -77.141169 0.000003 BFGS: 9948 15:29:28 -77.141169 0.000003 BFGS: 9949 15:29:28 -77.141169 0.000003 BFGS: 9950 15:29:28 -77.141169 0.000003 BFGS: 9951 15:29:28 -77.141169 0.000003 BFGS: 9952 15:29:28 -77.141169 0.000003 BFGS: 9953 15:29:28 -77.141169 0.000003 BFGS: 9954 15:29:28 -77.141169 0.000003 BFGS: 9955 15:29:28 -77.141023 0.266477 BFGS: 9956 15:29:28 -77.141168 0.000003 BFGS: 9957 15:29:28 -77.141169 0.000003 BFGS: 9958 15:29:28 -77.141169 0.000003 BFGS: 9959 15:29:28 -77.141169 0.000003 BFGS: 9960 15:29:28 -77.141169 0.000003 BFGS: 9961 15:29:28 -77.141169 0.000003 BFGS: 9962 15:29:28 -77.141169 0.000003 BFGS: 9963 15:29:28 -77.141169 0.000003 BFGS: 9964 15:29:28 -77.141169 0.000003 BFGS: 9965 15:29:28 -77.141169 0.000003 BFGS: 9966 15:29:28 -77.141169 0.000003 BFGS: 9967 15:29:28 -77.141169 0.000003 BFGS: 9968 15:29:28 -77.141168 0.000003 BFGS: 9969 15:29:29 -77.141169 0.000003 BFGS: 9970 15:29:29 -77.141169 0.000003 BFGS: 9971 15:29:29 -77.141169 0.000003 BFGS: 9972 15:29:29 -77.141169 0.000003 BFGS: 9973 15:29:29 -77.141169 0.000003 BFGS: 9974 15:29:29 -77.141169 0.000003 BFGS: 9975 15:29:29 -77.141169 0.000003 BFGS: 9976 15:29:29 -77.141169 0.000003 BFGS: 9977 15:29:29 -77.141169 0.000003 BFGS: 9978 15:29:29 -77.141169 0.000003 BFGS: 9979 15:29:29 -77.141169 0.000003 BFGS: 9980 15:29:29 -77.141169 0.000003 BFGS: 9981 15:29:29 -77.141169 0.000003 BFGS: 9982 15:29:29 -77.141169 0.000003 BFGS: 9983 15:29:29 -77.141169 0.000003 BFGS: 9984 15:29:29 -77.141169 0.000003 BFGS: 9985 15:29:29 -77.141169 0.000003 BFGS: 9986 15:29:29 -77.141169 0.000003 BFGS: 9987 15:29:29 -77.141169 0.000003 BFGS: 9988 15:29:29 -77.141169 0.000003 BFGS: 9989 15:29:29 -77.141169 0.000003 BFGS: 9990 15:29:29 -77.141169 0.000003 BFGS: 9991 15:29:29 -77.141169 0.000003 BFGS: 9992 15:29:29 -77.141169 0.000003 BFGS: 9993 15:29:29 -77.141169 0.000003 BFGS: 9994 15:29:29 -77.141169 0.000003 BFGS: 9995 15:29:29 -77.141169 0.000003 BFGS: 9996 15:29:29 -77.141169 0.000003 BFGS: 9997 15:29:29 -77.141169 0.000003 BFGS: 9998 15:29:29 -77.141023 0.266477 BFGS: 9999 15:29:29 -77.141169 0.000003 BFGS: 10000 15:29:29 -77.141169 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4068897535830955e-08 eV/Angstrom Maximum stress component: 4.863405401619632e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.66665125e-01 0.00000000e+00 2.50000096e-01] [8.33334875e-01 1.00073233e-28 7.49999904e-01] [6.66665125e-01 5.00000000e-01 2.50000096e-01] [3.33334875e-01 5.00000000e-01 7.49999904e-01]] cellpar = Cell([[7.737309667305173, 6.449806364819087e-17, 3.1458121333479627], [-7.428466868357884e-17, 4.822201874530967, 1.495401359201498e-16], [-2.9703937629546577, 9.593495203438278e-17, 7.305857523508538]]) forces = [[-1.14676616e-08 1.69959496e-25 1.40688975e-08] [ 1.14676616e-08 -1.69959496e-25 -1.40688975e-08] [-1.14676616e-08 1.69959496e-25 1.40688975e-08] [ 1.14676616e-08 -1.69959496e-25 -1.40688975e-08]] stress = [ 4.83601039e-08 4.86340540e-08 4.85014288e-08 1.09166188e-25 -2.15839548e-10 4.92510746e-25] energy per atom = -19.28529215791803 =============================================== ==== 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 15:29:30 -98.126543 24.072876 BFGS: 1 15:29:30 -96.742942 23.391897 BFGS: 2 15:29:30 -95.703400 24.545887 BFGS: 3 15:29:30 -94.518304 24.071973 BFGS: 4 15:29:30 -93.260565 23.300803 BFGS: 5 15:29:30 -91.998676 22.528662 BFGS: 6 15:29:30 -90.753950 21.819961 BFGS: 7 15:29:30 -89.543505 20.766321 BFGS: 8 15:29:30 -88.439075 20.343596 BFGS: 9 15:29:30 -87.371626 19.601528 BFGS: 10 15:29:30 -86.452327 19.402985 BFGS: 11 15:29:30 -85.627083 19.288377 BFGS: 12 15:29:30 -84.942129 19.292215 BFGS: 13 15:29:30 -84.320117 19.264632 BFGS: 14 15:29:30 -83.801743 19.242330 BFGS: 15 15:29:30 -83.470220 19.439053 BFGS: 16 15:29:30 -83.422897 20.215854 BFGS: 17 15:29:30 -83.712636 20.699413 BFGS: 18 15:29:30 -84.299767 20.768644 BFGS: 19 15:29:30 -85.031110 20.437113 BFGS: 20 15:29:30 -85.849912 19.765738 BFGS: 21 15:29:30 -86.693207 18.840806 BFGS: 22 15:29:30 -87.502161 17.760947 BFGS: 23 15:29:30 -88.240213 16.611357 BFGS: 24 15:29:30 -88.888543 15.451604 BFGS: 25 15:29:30 -89.444517 14.317741 BFGS: 26 15:29:30 -89.899571 13.382977 BFGS: 27 15:29:30 -90.252048 12.617794 BFGS: 28 15:29:30 -90.520624 11.911166 BFGS: 29 15:29:30 -90.721689 11.259260 BFGS: 30 15:29:30 -90.867229 10.466392 BFGS: 31 15:29:30 -90.978886 9.906940 BFGS: 32 15:29:30 -91.052052 9.388459 BFGS: 33 15:29:30 -91.092911 8.906968 BFGS: 34 15:29:30 -91.106260 8.458915 BFGS: 35 15:29:30 -91.096892 8.041179 BFGS: 36 15:29:30 -91.067830 7.650997 BFGS: 37 15:29:30 -91.021504 7.285949 BFGS: 38 15:29:30 -90.960697 6.943922 BFGS: 39 15:29:30 -90.886970 6.623016 BFGS: 40 15:29:30 -90.801771 6.321574 BFGS: 41 15:29:30 -90.705687 6.038129 BFGS: 42 15:29:30 -90.600952 5.771351 BFGS: 43 15:29:30 -90.487742 5.520069 BFGS: 44 15:29:30 -90.366681 5.283220 BFGS: 45 15:29:30 -90.238328 5.059842 BFGS: 46 15:29:30 -90.103056 4.849067 BFGS: 47 15:29:30 -89.961216 4.650094 BFGS: 48 15:29:30 -89.813030 4.462199 BFGS: 49 15:29:30 -89.658694 4.284701 BFGS: 50 15:29:30 -89.498320 4.116988 BFGS: 51 15:29:30 -89.332006 3.958478 BFGS: 52 15:29:30 -89.159793 3.808628 BFGS: 53 15:29:30 -88.981279 3.666932 BFGS: 54 15:29:30 -88.797332 3.535814 BFGS: 55 15:29:30 -88.607510 3.414074 BFGS: 56 15:29:30 -88.411792 3.293983 BFGS: 57 15:29:30 -88.210146 3.175566 BFGS: 58 15:29:30 -88.002580 2.914103 BFGS: 59 15:29:30 -87.796573 2.805464 BFGS: 60 15:29:30 -87.585041 2.714389 BFGS: 61 15:29:30 -87.367364 2.628125 BFGS: 62 15:29:30 -87.143537 2.546355 BFGS: 63 15:29:30 -86.913256 2.468764 BFGS: 64 15:29:30 -86.676846 2.395044 BFGS: 65 15:29:30 -86.434333 2.324991 BFGS: 66 15:29:30 -86.185775 2.258246 BFGS: 67 15:29:30 -85.931247 2.194582 BFGS: 68 15:29:30 -85.671115 2.133744 BFGS: 69 15:29:30 -85.405201 2.075470 BFGS: 70 15:29:30 -85.133624 2.019519 BFGS: 71 15:29:30 -84.856651 1.754056 BFGS: 72 15:29:30 -84.583461 1.702090 BFGS: 73 15:29:30 -84.305361 1.651950 BFGS: 74 15:29:30 -84.021901 1.603419 BFGS: 75 15:29:30 -83.734468 1.556324 BFGS: 76 15:29:30 -83.442639 1.510447 BFGS: 77 15:29:30 -83.146604 1.465596 BFGS: 78 15:29:30 -82.846564 1.421585 BFGS: 79 15:29:30 -82.542728 1.378231 BFGS: 80 15:29:30 -82.235300 1.335363 BFGS: 81 15:29:30 -81.924190 1.292796 BFGS: 82 15:29:30 -81.610202 1.250408 BFGS: 83 15:29:30 -81.292935 1.207986 BFGS: 84 15:29:30 -80.973181 1.165429 BFGS: 85 15:29:30 -80.650516 1.122538 BFGS: 86 15:29:30 -80.325687 1.079161 BFGS: 87 15:29:30 -79.998386 1.035140 BFGS: 88 15:29:30 -79.669006 0.990335 BFGS: 89 15:29:30 -79.337453 0.944581 BFGS: 90 15:29:30 -79.003723 0.897711 BFGS: 91 15:29:30 -78.678261 0.851021 BFGS: 92 15:29:30 -78.365500 0.805005 BFGS: 93 15:29:30 -78.065223 0.759528 BFGS: 94 15:29:30 -77.777181 0.714481 BFGS: 95 15:29:30 -77.501114 0.669781 BFGS: 96 15:29:30 -77.236758 0.651734 BFGS: 97 15:29:30 -76.983871 0.637611 BFGS: 98 15:29:30 -76.742237 0.616946 BFGS: 99 15:29:30 -76.511688 0.589859 BFGS: 100 15:29:30 -76.292117 0.556429 BFGS: 101 15:29:30 -76.083523 0.516690 BFGS: 102 15:29:30 -75.885736 0.470619 BFGS: 103 15:29:30 -75.699684 0.418120 BFGS: 104 15:29:30 -75.525697 0.359071 BFGS: 105 15:29:30 -75.364941 0.293369 BFGS: 106 15:29:30 -75.219563 0.222183 BFGS: 107 15:29:30 -75.093898 0.214902 BFGS: 108 15:29:30 -74.998483 0.198995 BFGS: 109 15:29:30 -74.980067 0.167871 BFGS: 110 15:29:30 -75.082713 0.217763 BFGS: 111 15:29:30 -75.287900 0.248089 BFGS: 112 15:29:30 -75.526793 0.246122 BFGS: 113 15:29:30 -75.755545 0.211493 BFGS: 114 15:29:30 -75.810678 0.176240 BFGS: 115 15:29:30 -75.798459 0.096006 BFGS: 116 15:29:30 -75.649596 0.061350 BFGS: 117 15:29:30 -75.439307 0.054970 BFGS: 118 15:29:30 -75.349818 0.047106 BFGS: 119 15:29:30 -75.331327 0.045766 BFGS: 120 15:29:30 -75.322316 0.047983 BFGS: 121 15:29:30 -75.311722 0.054594 BFGS: 122 15:29:30 -75.295833 0.069876 BFGS: 123 15:29:30 -75.270136 0.099396 BFGS: 124 15:29:30 -75.238245 0.136417 BFGS: 125 15:29:30 -75.223623 0.150733 BFGS: 126 15:29:30 -75.236788 0.133171 BFGS: 127 15:29:30 -75.302351 0.077492 BFGS: 128 15:29:30 -75.364782 0.070939 BFGS: 129 15:29:30 -75.376417 0.071555 BFGS: 130 15:29:30 -75.409483 0.077456 BFGS: 131 15:29:30 -75.438021 0.083392 BFGS: 132 15:29:30 -75.507789 0.100358 BFGS: 133 15:29:30 -75.618533 0.130766 BFGS: 134 15:29:30 -75.714774 0.157709 BFGS: 135 15:29:31 -75.784668 0.176104 BFGS: 136 15:29:31 -75.836428 0.188074 BFGS: 137 15:29:31 -75.871869 0.194195 BFGS: 138 15:29:31 -75.890146 0.194338 BFGS: 139 15:29:31 -75.887571 0.187929 BFGS: 140 15:29:31 -75.860696 0.174015 BFGS: 141 15:29:31 -75.803332 0.151042 BFGS: 142 15:29:31 -75.706978 0.116674 BFGS: 143 15:29:31 -75.556902 0.092917 BFGS: 144 15:29:31 -75.352287 0.093649 BFGS: 145 15:29:31 -75.248548 0.087550 BFGS: 146 15:29:31 -75.240818 0.082352 BFGS: 147 15:29:31 -75.250530 0.079359 BFGS: 148 15:29:31 -75.262002 0.076768 BFGS: 149 15:29:31 -75.285918 0.072262 BFGS: 150 15:29:31 -75.325741 0.065060 BFGS: 151 15:29:31 -75.390166 0.066385 BFGS: 152 15:29:31 -75.480922 0.051173 BFGS: 153 15:29:31 -75.516856 0.041107 BFGS: 154 15:29:31 -75.530507 0.028264 BFGS: 155 15:29:31 -75.529729 0.018310 BFGS: 156 15:29:31 -75.520531 0.008291 BFGS: 157 15:29:31 -75.507275 0.000769 BFGS: 158 15:29:31 -75.507282 0.000075 BFGS: 159 15:29:31 -75.507386 0.000037 BFGS: 160 15:29:31 -75.507465 0.000011 BFGS: 161 15:29:31 -75.507494 0.000001 BFGS: 162 15:29:31 -75.507496 0.000000 BFGS: 163 15:29:31 -75.507496 0.000000 BFGS: 164 15:29:31 -75.507495 0.000000 BFGS: 165 15:29:31 -75.507496 0.000000 BFGS: 166 15:29:31 -75.507497 0.000001 BFGS: 167 15:29:31 -75.507496 0.000000 BFGS: 168 15:29:31 -75.507495 0.000000 BFGS: 169 15:29:31 -75.507495 0.000000 BFGS: 170 15:29:31 -75.507496 0.000000 BFGS: 171 15:29:31 -75.507496 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BFGS: 9988 15:30:27 -75.507496 0.000000 BFGS: 9989 15:30:27 -75.507496 0.000000 BFGS: 9990 15:30:27 -75.507496 0.000000 BFGS: 9991 15:30:27 -75.507496 0.000000 BFGS: 9992 15:30:27 -75.507496 0.000000 BFGS: 9993 15:30:27 -75.507496 0.000000 BFGS: 9994 15:30:27 -75.507496 0.000000 BFGS: 9995 15:30:27 -75.507496 0.000000 BFGS: 9996 15:30:27 -75.507496 0.000000 BFGS: 9997 15:30:27 -75.507496 0.000000 BFGS: 9998 15:30:27 -75.507496 0.000000 BFGS: 9999 15:30:27 -75.507496 0.000000 BFGS: 10000 15:30:27 -75.507496 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.6138012102992906e-08 eV/Angstrom Maximum stress component: 9.594619040607228e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.49999998e-01 0.00000000e+00 9.99999997e-01] [7.50000002e-01 2.09171320e-32 2.67948574e-09] [7.49999998e-01 5.00000000e-01 9.99999997e-01] [2.50000002e-01 5.00000000e-01 2.67947864e-09]] cellpar = Cell([[9.241509027660221, -3.56791948065325e-19, 1.3846190582232472], [-6.262441937566932e-18, 8.691812369263477, -3.5197294793371176e-19], [-7.530670386823003, -4.657674875249589e-18, 2.963242948386099]]) forces = [[-3.52463455e-08 -4.87323232e-26 3.61380121e-08] [ 3.52463455e-08 4.87323232e-26 -3.61380121e-08] [-3.52463455e-08 -4.87323232e-26 3.61380121e-08] [ 3.52463455e-08 4.87323232e-26 -3.61380121e-08]] stress = [ 9.59461904e-10 -6.79036607e-11 9.39288748e-11 1.41364553e-28 1.45324660e-10 7.22528845e-28] energy per atom = -18.87687391514069 =============================================== 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.