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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:49:50 607.476353 951.944097 BFGS: 1 16:49:50 384.953175 489.544368 BFGS: 2 16:49:50 372.450055 471.599326 BFGS: 3 16:49:50 346.681074 428.997149 BFGS: 4 16:49:50 328.292554 399.851256 BFGS: 5 16:49:50 313.495011 377.005178 BFGS: 6 16:49:50 300.853940 357.900047 BFGS: 7 16:49:50 289.748178 341.430055 BFGS: 8 16:49:50 279.825665 326.970734 BFGS: 9 16:49:50 270.802274 314.030342 BFGS: 10 16:49:50 262.512582 302.329911 BFGS: 11 16:49:50 254.807122 291.592694 BFGS: 12 16:49:50 247.580908 281.632025 BFGS: 13 16:49:50 240.764742 272.330008 BFGS: 14 16:49:50 234.311941 263.611955 BFGS: 15 16:49:50 228.186465 255.415964 BFGS: 16 16:49:50 222.345936 247.667621 BFGS: 17 16:49:50 216.757147 240.306854 BFGS: 18 16:49:50 211.393388 233.286806 BFGS: 19 16:49:50 206.232795 226.569815 BFGS: 20 16:49:50 201.257426 220.125318 BFGS: 21 16:49:50 196.459552 213.942728 BFGS: 22 16:49:50 191.824706 207.997138 BFGS: 23 16:49:50 187.340568 202.267724 BFGS: 24 16:49:50 182.996537 196.736800 BFGS: 25 16:49:50 178.783400 191.389170 BFGS: 26 16:49:50 174.694174 186.216446 BFGS: 27 16:49:50 170.738957 181.240904 BFGS: 28 16:49:50 166.908341 176.444638 BFGS: 29 16:49:50 163.194163 171.812949 BFGS: 30 16:49:50 159.589141 167.333439 BFGS: 31 16:49:50 156.087538 163.000677 BFGS: 32 16:49:51 152.683705 158.804546 BFGS: 33 16:49:51 149.372447 154.735331 BFGS: 34 16:49:51 146.149067 150.784187 BFGS: 35 16:49:51 143.010898 146.944381 BFGS: 36 16:49:51 139.962117 143.233330 BFGS: 37 16:49:51 136.997901 139.641214 BFGS: 38 16:49:51 134.113879 136.159551 BFGS: 39 16:49:51 131.306117 132.781131 BFGS: 40 16:49:51 128.571061 129.499706 BFGS: 41 16:49:51 125.905477 126.309781 BFGS: 42 16:49:51 123.306409 123.206464 BFGS: 43 16:49:51 120.771148 120.185361 BFGS: 44 16:49:51 118.297198 117.242495 BFGS: 45 16:49:51 115.881717 114.375391 BFGS: 46 16:49:51 113.528098 111.589444 BFGS: 47 16:49:51 111.233782 108.880998 BFGS: 48 16:49:51 109.000225 106.253640 BFGS: 49 16:49:51 106.826194 103.705372 BFGS: 50 16:49:51 104.708987 101.231845 BFGS: 51 16:49:51 102.646124 98.829106 BFGS: 52 16:49:51 100.635272 96.494851 BFGS: 53 16:49:51 98.674652 94.228443 BFGS: 54 16:49:51 96.763470 92.027269 BFGS: 55 16:49:51 94.899704 89.887873 BFGS: 56 16:49:51 93.081487 87.807132 BFGS: 57 16:49:51 91.307084 85.782204 BFGS: 58 16:49:51 89.574883 83.810489 BFGS: 59 16:49:51 87.883379 81.889602 BFGS: 60 16:49:51 86.231167 80.017340 BFGS: 61 16:49:51 84.616928 78.191664 BFGS: 62 16:49:51 83.039427 76.410680 BFGS: 63 16:49:51 81.497501 74.672626 BFGS: 64 16:49:51 79.990056 72.975855 BFGS: 65 16:49:51 78.516058 71.318827 BFGS: 66 16:49:51 77.074532 69.700096 BFGS: 67 16:49:51 75.664553 68.118306 BFGS: 68 16:49:51 74.285246 66.572180 BFGS: 69 16:49:51 72.935750 65.060818 BFGS: 70 16:49:51 71.615347 63.584587 BFGS: 71 16:49:51 70.324927 62.143263 BFGS: 72 16:49:51 69.063730 60.737994 BFGS: 73 16:49:51 67.830683 59.368432 BFGS: 74 16:49:51 66.627669 58.039902 BFGS: 75 16:49:51 65.454524 56.752336 BFGS: 76 16:49:51 64.310076 55.503598 BFGS: 77 16:49:51 63.193227 54.291732 BFGS: 78 16:49:51 62.102837 53.115164 BFGS: 79 16:49:51 61.037852 51.973062 BFGS: 80 16:49:51 59.997363 50.863723 BFGS: 81 16:49:51 58.980515 49.785584 BFGS: 82 16:49:51 57.986506 48.737209 BFGS: 83 16:49:51 57.014577 47.717268 BFGS: 84 16:49:51 56.064013 46.724530 BFGS: 85 16:49:51 55.134137 45.757848 BFGS: 86 16:49:51 54.224308 44.816157 BFGS: 87 16:49:51 53.333919 43.898457 BFGS: 88 16:49:51 52.462364 43.003299 BFGS: 89 16:49:51 51.608977 42.129659 BFGS: 90 16:49:51 50.773907 41.279402 BFGS: 91 16:49:51 49.956577 40.451566 BFGS: 92 16:49:51 49.156439 39.645250 BFGS: 93 16:49:51 48.372960 38.860176 BFGS: 94 16:49:51 47.605570 38.096211 BFGS: 95 16:49:51 46.853881 37.351854 BFGS: 96 16:49:51 46.117433 36.626350 BFGS: 97 16:49:51 45.395785 35.918988 BFGS: 98 16:49:51 44.688519 35.229098 BFGS: 99 16:49:51 43.995234 34.556045 BFGS: 100 16:49:51 43.315548 33.899231 BFGS: 101 16:49:51 42.649095 33.258089 BFGS: 102 16:49:51 41.995526 32.632080 BFGS: 103 16:49:51 41.354504 32.020696 BFGS: 104 16:49:51 40.725708 31.423449 BFGS: 105 16:49:51 40.108831 30.839879 BFGS: 106 16:49:51 39.503576 30.269546 BFGS: 107 16:49:51 38.909660 29.712031 BFGS: 108 16:49:51 38.326808 29.166935 BFGS: 109 16:49:51 37.754758 28.633874 BFGS: 110 16:49:51 37.193256 28.112484 BFGS: 111 16:49:51 36.642061 27.602416 BFGS: 112 16:49:51 36.100936 27.103335 BFGS: 113 16:49:51 35.569655 26.614921 BFGS: 114 16:49:51 35.048001 26.136868 BFGS: 115 16:49:51 34.535762 25.668880 BFGS: 116 16:49:51 34.032735 25.210675 BFGS: 117 16:49:51 33.538723 24.761981 BFGS: 118 16:49:51 33.053538 24.322538 BFGS: 119 16:49:51 32.576993 23.892093 BFGS: 120 16:49:51 32.108914 23.470406 BFGS: 121 16:49:51 31.649126 23.057244 BFGS: 122 16:49:51 31.197463 22.652382 BFGS: 123 16:49:51 30.753765 22.255606 BFGS: 124 16:49:51 30.317875 21.866707 BFGS: 125 16:49:51 29.889641 21.485484 BFGS: 126 16:49:51 29.468915 21.111743 BFGS: 127 16:49:51 29.055517 20.745297 BFGS: 128 16:49:51 28.649137 20.386212 BFGS: 129 16:49:51 28.249722 20.034585 BFGS: 130 16:49:51 27.857131 19.690214 BFGS: 131 16:49:51 27.471228 19.352898 BFGS: 132 16:49:51 27.091882 19.022450 BFGS: 133 16:49:51 26.718965 18.698686 BFGS: 134 16:49:51 26.352353 18.381430 BFGS: 135 16:49:51 25.991925 18.070512 BFGS: 136 16:49:51 25.637565 17.765770 BFGS: 137 16:49:51 25.289158 17.467046 BFGS: 138 16:49:51 24.946595 17.174186 BFGS: 139 16:49:51 24.609768 16.887046 BFGS: 140 16:49:51 24.278573 16.605483 BFGS: 141 16:49:51 23.952909 16.329359 BFGS: 142 16:49:51 23.632676 16.058543 BFGS: 143 16:49:51 23.317779 15.792907 BFGS: 144 16:49:51 23.008125 15.532326 BFGS: 145 16:49:51 22.703621 15.276680 BFGS: 146 16:49:51 22.404180 15.025854 BFGS: 147 16:49:51 22.109715 14.779734 BFGS: 148 16:49:51 21.820142 14.538212 BFGS: 149 16:49:51 21.535379 14.301183 BFGS: 150 16:49:51 21.255344 14.068543 BFGS: 151 16:49:51 20.979962 13.840193 BFGS: 152 16:49:51 20.709154 13.616036 BFGS: 153 16:49:51 20.442815 13.395517 BFGS: 154 16:49:51 20.180788 13.178767 BFGS: 155 16:49:51 19.923025 12.966106 BFGS: 156 16:49:51 19.669455 12.757438 BFGS: 157 16:49:51 19.420008 12.552671 BFGS: 158 16:49:51 19.174615 12.351716 BFGS: 159 16:49:51 18.933210 12.154486 BFGS: 160 16:49:51 18.695728 11.960896 BFGS: 161 16:49:51 18.462106 11.770865 BFGS: 162 16:49:51 18.232281 11.584314 BFGS: 163 16:49:51 18.006194 11.401164 BFGS: 164 16:49:51 17.783784 11.221342 BFGS: 165 16:49:51 17.564994 11.044773 BFGS: 166 16:49:51 17.349768 10.871389 BFGS: 167 16:49:51 17.138051 10.701119 BFGS: 168 16:49:51 16.929788 10.533897 BFGS: 169 16:49:51 16.724927 10.369658 BFGS: 170 16:49:51 16.523391 10.207174 BFGS: 171 16:49:51 16.325105 10.047607 BFGS: 172 16:49:51 16.130019 9.890929 BFGS: 173 16:49:51 15.938086 9.737076 BFGS: 174 16:49:51 15.749259 9.585986 BFGS: 175 16:49:51 15.563490 9.437600 BFGS: 176 16:49:51 15.380736 9.291859 BFGS: 177 16:49:51 15.200951 9.148706 BFGS: 178 16:49:51 15.024093 9.008087 BFGS: 179 16:49:51 14.850119 8.869947 BFGS: 180 16:49:51 14.678988 8.734236 BFGS: 181 16:49:51 14.510659 8.600901 BFGS: 182 16:49:51 14.345091 8.469893 BFGS: 183 16:49:52 14.182248 8.341164 BFGS: 184 16:49:52 14.022089 8.214666 BFGS: 185 16:49:52 13.864578 8.090355 BFGS: 186 16:49:52 13.709677 7.968186 BFGS: 187 16:49:52 13.557352 7.848114 BFGS: 188 16:49:52 13.407566 7.730098 BFGS: 189 16:49:52 13.260285 7.614096 BFGS: 190 16:49:52 13.115476 7.500067 BFGS: 191 16:49:52 12.973104 7.387973 BFGS: 192 16:49:52 12.833137 7.277774 BFGS: 193 16:49:52 12.695544 7.169434 BFGS: 194 16:49:52 12.560292 7.062915 BFGS: 195 16:49:52 12.427351 6.958182 BFGS: 196 16:49:52 12.296690 6.855200 BFGS: 197 16:49:52 12.168281 6.753934 BFGS: 198 16:49:52 12.042092 6.654352 BFGS: 199 16:49:52 11.918097 6.556420 BFGS: 200 16:49:52 11.796266 6.460107 BFGS: 201 16:49:52 11.676551 6.365841 BFGS: 202 16:49:52 11.558725 6.273938 BFGS: 203 16:49:52 11.442754 6.183639 BFGS: 204 16:49:52 11.328611 6.094913 BFGS: 205 16:49:52 11.216253 6.008737 BFGS: 206 16:49:52 11.105603 5.924529 BFGS: 207 16:49:52 10.996633 5.841824 BFGS: 208 16:49:52 10.889322 5.760590 BFGS: 209 16:49:52 10.783643 5.680796 BFGS: 210 16:49:52 10.679576 5.602414 BFGS: 211 16:49:52 10.577093 5.525415 BFGS: 212 16:49:52 10.475990 5.449783 BFGS: 213 16:49:52 10.376206 5.375556 BFGS: 214 16:49:52 10.277719 5.302704 BFGS: 215 16:49:52 10.180508 5.231195 BFGS: 216 16:49:52 10.084553 5.161002 BFGS: 217 16:49:52 9.989833 5.092095 BFGS: 218 16:49:52 9.896329 5.024448 BFGS: 219 16:49:52 9.804021 4.958033 BFGS: 220 16:49:52 9.712892 4.892823 BFGS: 221 16:49:52 9.622921 4.828793 BFGS: 222 16:49:52 9.534093 4.765919 BFGS: 223 16:49:52 9.446388 4.704175 BFGS: 224 16:49:52 9.359789 4.643538 BFGS: 225 16:49:52 9.274280 4.583985 BFGS: 226 16:49:52 9.189844 4.525493 BFGS: 227 16:49:52 9.106465 4.468040 BFGS: 228 16:49:52 9.024127 4.411604 BFGS: 229 16:49:52 8.942813 4.356164 BFGS: 230 16:49:52 8.862510 4.301699 BFGS: 231 16:49:52 8.783202 4.248191 BFGS: 232 16:49:52 8.704874 4.195618 BFGS: 233 16:49:52 8.627512 4.143962 BFGS: 234 16:49:52 8.551101 4.093204 BFGS: 235 16:49:52 8.475629 4.043326 BFGS: 236 16:49:52 8.401081 3.994310 BFGS: 237 16:49:52 8.327444 3.946139 BFGS: 238 16:49:52 8.254706 3.898795 BFGS: 239 16:49:52 8.182852 3.852262 BFGS: 240 16:49:52 8.111872 3.806524 BFGS: 241 16:49:52 8.041751 3.761564 BFGS: 242 16:49:52 7.972479 3.717368 BFGS: 243 16:49:52 7.904044 3.673920 BFGS: 244 16:49:52 7.836434 3.631205 BFGS: 245 16:49:52 7.769637 3.589210 BFGS: 246 16:49:52 7.703642 3.547918 BFGS: 247 16:49:52 7.638439 3.507318 BFGS: 248 16:49:52 7.574016 3.467394 BFGS: 249 16:49:52 7.510363 3.428135 BFGS: 250 16:49:52 7.447469 3.389527 BFGS: 251 16:49:52 7.385325 3.351557 BFGS: 252 16:49:52 7.323921 3.314213 BFGS: 253 16:49:52 7.263246 3.277483 BFGS: 254 16:49:52 7.203290 3.241354 BFGS: 255 16:49:52 7.144045 3.205817 BFGS: 256 16:49:52 7.085501 3.170858 BFGS: 257 16:49:52 7.027649 3.136467 BFGS: 258 16:49:52 6.970479 3.102633 BFGS: 259 16:49:52 6.913984 3.069345 BFGS: 260 16:49:52 6.858154 3.036594 BFGS: 261 16:49:52 6.802981 3.004368 BFGS: 262 16:49:52 6.748456 2.972658 BFGS: 263 16:49:52 6.694572 2.941454 BFGS: 264 16:49:52 6.641319 2.910747 BFGS: 265 16:49:52 6.588691 2.880526 BFGS: 266 16:49:52 6.536679 2.850784 BFGS: 267 16:49:52 6.485275 2.821510 BFGS: 268 16:49:52 6.434473 2.792697 BFGS: 269 16:49:52 6.384264 2.764336 BFGS: 270 16:49:52 6.334642 2.736417 BFGS: 271 16:49:52 6.285598 2.708934 BFGS: 272 16:49:52 6.237127 2.681877 BFGS: 273 16:49:52 6.189221 2.655239 BFGS: 274 16:49:52 6.141873 2.629012 BFGS: 275 16:49:52 6.095077 2.603189 BFGS: 276 16:49:52 6.048826 2.577762 BFGS: 277 16:49:52 6.003113 2.552724 BFGS: 278 16:49:52 5.957932 2.528068 BFGS: 279 16:49:52 5.913277 2.503786 BFGS: 280 16:49:52 5.869142 2.479872 BFGS: 281 16:49:52 5.825520 2.456319 BFGS: 282 16:49:52 5.782405 2.433120 BFGS: 283 16:49:52 5.739792 2.410269 BFGS: 284 16:49:52 5.697675 2.387761 BFGS: 285 16:49:52 5.656048 2.365587 BFGS: 286 16:49:52 5.614905 2.343743 BFGS: 287 16:49:52 5.574241 2.322223 BFGS: 288 16:49:52 5.534051 2.301020 BFGS: 289 16:49:52 5.494328 2.280129 BFGS: 290 16:49:52 5.455069 2.259544 BFGS: 291 16:49:52 5.416267 2.239260 BFGS: 292 16:49:52 5.377917 2.219271 BFGS: 293 16:49:52 5.340015 2.199573 BFGS: 294 16:49:52 5.302555 2.180159 BFGS: 295 16:49:52 5.265533 2.161025 BFGS: 296 16:49:52 5.228944 2.142165 BFGS: 297 16:49:52 5.192783 2.123576 BFGS: 298 16:49:52 5.157045 2.105251 BFGS: 299 16:49:52 5.121726 2.087187 BFGS: 300 16:49:52 5.086821 2.069379 BFGS: 301 16:49:52 5.052325 2.051822 BFGS: 302 16:49:52 5.018235 2.034511 BFGS: 303 16:49:52 4.984546 2.017443 BFGS: 304 16:49:52 4.951254 2.000613 BFGS: 305 16:49:52 4.918355 1.984017 BFGS: 306 16:49:52 4.885843 1.967651 BFGS: 307 16:49:52 4.853716 1.951510 BFGS: 308 16:49:52 4.821969 1.935591 BFGS: 309 16:49:52 4.790599 1.919890 BFGS: 310 16:49:52 4.759601 1.904403 BFGS: 311 16:49:52 4.728971 1.889127 BFGS: 312 16:49:52 4.698673 1.874057 BFGS: 313 16:49:52 4.668642 1.859201 BFGS: 314 16:49:52 4.638875 1.844559 BFGS: 315 16:49:52 4.609370 1.830126 BFGS: 316 16:49:52 4.580122 1.815898 BFGS: 317 16:49:52 4.551129 1.801871 BFGS: 318 16:49:52 4.522388 1.788043 BFGS: 319 16:49:52 4.493897 1.774409 BFGS: 320 16:49:52 4.465652 1.760967 BFGS: 321 16:49:52 4.437650 1.747711 BFGS: 322 16:49:52 4.409890 1.734640 BFGS: 323 16:49:52 4.382367 1.721749 BFGS: 324 16:49:52 4.355080 1.709035 BFGS: 325 16:49:52 4.328026 1.696496 BFGS: 326 16:49:52 4.301202 1.684129 BFGS: 327 16:49:52 4.274606 1.671929 BFGS: 328 16:49:52 4.248235 1.659894 BFGS: 329 16:49:52 4.222087 1.648021 BFGS: 330 16:49:52 4.196159 1.636308 BFGS: 331 16:49:52 4.170450 1.624751 BFGS: 332 16:49:52 4.144956 1.613348 BFGS: 333 16:49:52 4.119676 1.602095 BFGS: 334 16:49:52 4.094606 1.590991 BFGS: 335 16:49:52 4.069746 1.580033 BFGS: 336 16:49:53 4.045093 1.569217 BFGS: 337 16:49:53 4.020644 1.558542 BFGS: 338 16:49:53 3.996397 1.548005 BFGS: 339 16:49:53 3.972351 1.537604 BFGS: 340 16:49:53 3.948503 1.527336 BFGS: 341 16:49:53 3.924852 1.517199 BFGS: 342 16:49:53 3.901395 1.507191 BFGS: 343 16:49:53 3.878130 1.497309 BFGS: 344 16:49:53 3.855056 1.487551 BFGS: 345 16:49:53 3.832171 1.477916 BFGS: 346 16:49:53 3.809472 1.468400 BFGS: 347 16:49:53 3.786957 1.459002 BFGS: 348 16:49:53 3.764626 1.449720 BFGS: 349 16:49:53 3.742476 1.440552 BFGS: 350 16:49:53 3.720506 1.431496 BFGS: 351 16:49:53 3.698713 1.422550 BFGS: 352 16:49:53 3.677097 1.413712 BFGS: 353 16:49:53 3.655654 1.404980 BFGS: 354 16:49:53 3.634385 1.396353 BFGS: 355 16:49:53 3.613286 1.387828 BFGS: 356 16:49:53 3.592357 1.379405 BFGS: 357 16:49:53 3.571596 1.371080 BFGS: 358 16:49:53 3.551001 1.362853 BFGS: 359 16:49:53 3.530571 1.354722 BFGS: 360 16:49:53 3.510304 1.346686 BFGS: 361 16:49:53 3.490199 1.338741 BFGS: 362 16:49:53 3.470254 1.330888 BFGS: 363 16:49:53 3.450468 1.323125 BFGS: 364 16:49:53 3.430840 1.315450 BFGS: 365 16:49:53 3.411367 1.307861 BFGS: 366 16:49:53 3.392049 1.300358 BFGS: 367 16:49:53 3.372885 1.292938 BFGS: 368 16:49:53 3.353872 1.285601 BFGS: 369 16:49:53 3.335010 1.278344 BFGS: 370 16:49:53 3.316297 1.271167 BFGS: 371 16:49:53 3.297732 1.264069 BFGS: 372 16:49:53 3.279314 1.257048 BFGS: 373 16:49:53 3.261041 1.250102 BFGS: 374 16:49:53 3.242912 1.243231 BFGS: 375 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16:49:55 0.262996 0.194041 BFGS: 781 16:49:55 0.260485 0.192941 BFGS: 782 16:49:55 0.257989 0.191843 BFGS: 783 16:49:55 0.255506 0.190749 BFGS: 784 16:49:55 0.253038 0.189657 BFGS: 785 16:49:55 0.250583 0.188569 BFGS: 786 16:49:55 0.248143 0.187483 BFGS: 787 16:49:55 0.245716 0.186399 BFGS: 788 16:49:55 0.243304 0.185319 BFGS: 789 16:49:55 0.240905 0.184241 BFGS: 790 16:49:55 0.238520 0.183166 BFGS: 791 16:49:55 0.236149 0.182094 BFGS: 792 16:49:55 0.233792 0.181025 BFGS: 793 16:49:55 0.231449 0.179958 BFGS: 794 16:49:55 0.229119 0.178894 BFGS: 795 16:49:55 0.226803 0.177832 BFGS: 796 16:49:55 0.224501 0.176773 BFGS: 797 16:49:55 0.222212 0.175717 BFGS: 798 16:49:55 0.219937 0.174664 BFGS: 799 16:49:55 0.217675 0.173613 BFGS: 800 16:49:55 0.215427 0.172565 BFGS: 801 16:49:55 0.213193 0.171520 BFGS: 802 16:49:55 0.210972 0.170477 BFGS: 803 16:49:55 0.208764 0.169436 BFGS: 804 16:49:55 0.206570 0.168399 BFGS: 805 16:49:55 0.204389 0.167364 BFGS: 806 16:49:55 0.202222 0.166331 BFGS: 807 16:49:55 0.200067 0.165301 BFGS: 808 16:49:55 0.197926 0.164274 BFGS: 809 16:49:55 0.195799 0.163249 BFGS: 810 16:49:55 0.193684 0.162227 BFGS: 811 16:49:55 0.191583 0.161207 BFGS: 812 16:49:55 0.189495 0.160190 BFGS: 813 16:49:55 0.187420 0.159175 BFGS: 814 16:49:55 0.185358 0.158163 BFGS: 815 16:49:55 0.183309 0.157153 BFGS: 816 16:49:55 0.181273 0.156146 BFGS: 817 16:49:55 0.179250 0.155141 BFGS: 818 16:49:55 0.177240 0.154139 BFGS: 819 16:49:55 0.175243 0.153139 BFGS: 820 16:49:55 0.173258 0.152141 BFGS: 821 16:49:55 0.171287 0.151146 BFGS: 822 16:49:55 0.169329 0.150154 BFGS: 823 16:49:55 0.167383 0.149164 BFGS: 824 16:49:55 0.165450 0.148176 BFGS: 825 16:49:55 0.163530 0.147190 BFGS: 826 16:49:55 0.161622 0.146208 BFGS: 827 16:49:55 0.159728 0.145227 BFGS: 828 16:49:55 0.157846 0.144249 BFGS: 829 16:49:55 0.155976 0.143273 BFGS: 830 16:49:55 0.154119 0.142299 BFGS: 831 16:49:55 0.152275 0.141328 BFGS: 832 16:49:55 0.150443 0.140360 BFGS: 833 16:49:56 0.148624 0.139393 BFGS: 834 16:49:56 0.146817 0.138429 BFGS: 835 16:49:56 0.145023 0.137467 BFGS: 836 16:49:56 0.143241 0.136508 BFGS: 837 16:49:56 0.141471 0.135550 BFGS: 838 16:49:56 0.139714 0.134596 BFGS: 839 16:49:56 0.137969 0.133643 BFGS: 840 16:49:56 0.136236 0.132692 BFGS: 841 16:49:56 0.134516 0.131744 BFGS: 842 16:49:56 0.132808 0.130799 BFGS: 843 16:49:56 0.131112 0.129855 BFGS: 844 16:49:56 0.129429 0.128914 BFGS: 845 16:49:56 0.127757 0.127974 BFGS: 846 16:49:56 0.126098 0.127037 BFGS: 847 16:49:56 0.124451 0.126103 BFGS: 848 16:49:56 0.122816 0.125170 BFGS: 849 16:49:56 0.121193 0.124240 BFGS: 850 16:49:56 0.119582 0.123312 BFGS: 851 16:49:56 0.117982 0.122386 BFGS: 852 16:49:56 0.116395 0.121462 BFGS: 853 16:49:56 0.114820 0.120541 BFGS: 854 16:49:56 0.113257 0.119621 BFGS: 855 16:49:56 0.111706 0.118704 BFGS: 856 16:49:56 0.110166 0.117789 BFGS: 857 16:49:56 0.108639 0.116876 BFGS: 858 16:49:56 0.107123 0.115965 BFGS: 859 16:49:56 0.105619 0.115056 BFGS: 860 16:49:56 0.104127 0.114149 BFGS: 861 16:49:56 0.102646 0.113245 BFGS: 862 16:49:56 0.101177 0.112342 BFGS: 863 16:49:56 0.099720 0.111442 BFGS: 864 16:49:56 0.098275 0.110544 BFGS: 865 16:49:56 0.096841 0.109648 BFGS: 866 16:49:56 0.095418 0.108754 BFGS: 867 16:49:56 0.094008 0.107861 BFGS: 868 16:49:56 0.092609 0.106971 BFGS: 869 16:49:56 0.091221 0.106083 BFGS: 870 16:49:56 0.089845 0.105198 BFGS: 871 16:49:56 0.088480 0.104314 BFGS: 872 16:49:56 0.087127 0.103432 BFGS: 873 16:49:56 0.085785 0.102552 BFGS: 874 16:49:56 0.084455 0.101674 BFGS: 875 16:49:56 0.083136 0.100798 BFGS: 876 16:49:56 0.081828 0.099924 BFGS: 877 16:49:56 0.080532 0.099053 BFGS: 878 16:49:56 0.079247 0.098183 BFGS: 879 16:49:56 0.077973 0.097315 BFGS: 880 16:49:56 0.076710 0.096449 BFGS: 881 16:49:56 0.075459 0.095585 BFGS: 882 16:49:56 0.074219 0.094723 BFGS: 883 16:49:56 0.072990 0.093863 BFGS: 884 16:49:56 0.071772 0.093005 BFGS: 885 16:49:56 0.070565 0.092149 BFGS: 886 16:49:56 0.069370 0.091294 BFGS: 887 16:49:56 0.068185 0.090442 BFGS: 888 16:49:56 0.067012 0.089592 BFGS: 889 16:49:56 0.065849 0.088743 BFGS: 890 16:49:56 0.064698 0.087897 BFGS: 891 16:49:56 0.063557 0.087052 BFGS: 892 16:49:56 0.062428 0.086209 BFGS: 893 16:49:56 0.061309 0.085368 BFGS: 894 16:49:56 0.060202 0.084529 BFGS: 895 16:49:56 0.059105 0.083692 BFGS: 896 16:49:56 0.058019 0.082857 BFGS: 897 16:49:56 0.056944 0.082023 BFGS: 898 16:49:56 0.055880 0.081191 BFGS: 899 16:49:56 0.054826 0.080362 BFGS: 900 16:49:56 0.053783 0.079534 BFGS: 901 16:49:56 0.052751 0.078708 BFGS: 902 16:49:56 0.051730 0.077883 BFGS: 903 16:49:56 0.050720 0.077061 BFGS: 904 16:49:56 0.049720 0.076240 BFGS: 905 16:49:56 0.048731 0.075421 BFGS: 906 16:49:56 0.047752 0.074604 BFGS: 907 16:49:56 0.046784 0.073789 BFGS: 908 16:49:56 0.045827 0.072976 BFGS: 909 16:49:56 0.044880 0.072164 BFGS: 910 16:49:56 0.043944 0.071354 BFGS: 911 16:49:56 0.043018 0.070546 BFGS: 912 16:49:56 0.042103 0.069739 BFGS: 913 16:49:56 0.041198 0.068935 BFGS: 914 16:49:56 0.040304 0.068132 BFGS: 915 16:49:56 0.039420 0.067331 BFGS: 916 16:49:56 0.038546 0.066531 BFGS: 917 16:49:56 0.037683 0.065734 BFGS: 918 16:49:56 0.036830 0.064938 BFGS: 919 16:49:56 0.035988 0.064144 BFGS: 920 16:49:56 0.035156 0.063351 BFGS: 921 16:49:56 0.034334 0.062560 BFGS: 922 16:49:56 0.033523 0.061771 BFGS: 923 16:49:56 0.032722 0.060984 BFGS: 924 16:49:56 0.031931 0.060198 BFGS: 925 16:49:56 0.031150 0.059414 BFGS: 926 16:49:56 0.030379 0.058632 BFGS: 927 16:49:56 0.029619 0.057851 BFGS: 928 16:49:56 0.028869 0.057072 BFGS: 929 16:49:56 0.028129 0.056295 BFGS: 930 16:49:56 0.027399 0.055519 BFGS: 931 16:49:56 0.026679 0.054745 BFGS: 932 16:49:56 0.025969 0.053973 BFGS: 933 16:49:56 0.025269 0.053202 BFGS: 934 16:49:56 0.024579 0.052433 BFGS: 935 16:49:56 0.023899 0.051666 BFGS: 936 16:49:56 0.023230 0.050900 BFGS: 937 16:49:56 0.022570 0.050136 BFGS: 938 16:49:56 0.021920 0.049373 BFGS: 939 16:49:56 0.021280 0.048612 BFGS: 940 16:49:56 0.020650 0.047853 BFGS: 941 16:49:56 0.020030 0.047095 BFGS: 942 16:49:56 0.019420 0.046339 BFGS: 943 16:49:56 0.018819 0.045584 BFGS: 944 16:49:56 0.018229 0.044831 BFGS: 945 16:49:56 0.017648 0.044080 BFGS: 946 16:49:56 0.017077 0.043330 BFGS: 947 16:49:56 0.016516 0.042582 BFGS: 948 16:49:56 0.015964 0.041835 BFGS: 949 16:49:56 0.015422 0.041090 BFGS: 950 16:49:56 0.014890 0.040346 BFGS: 951 16:49:56 0.014368 0.039604 BFGS: 952 16:49:56 0.013855 0.038864 BFGS: 953 16:49:56 0.013352 0.038125 BFGS: 954 16:49:56 0.012859 0.037387 BFGS: 955 16:49:56 0.012375 0.036651 BFGS: 956 16:49:56 0.011901 0.035917 BFGS: 957 16:49:56 0.011436 0.035184 BFGS: 958 16:49:56 0.010981 0.034453 BFGS: 959 16:49:56 0.010535 0.033723 BFGS: 960 16:49:56 0.010099 0.032994 BFGS: 961 16:49:56 0.009673 0.032268 BFGS: 962 16:49:56 0.009256 0.031542 BFGS: 963 16:49:56 0.008848 0.030818 BFGS: 964 16:49:56 0.008450 0.030096 BFGS: 965 16:49:56 0.008061 0.029375 BFGS: 966 16:49:56 0.007682 0.028656 BFGS: 967 16:49:56 0.007312 0.027938 BFGS: 968 16:49:56 0.006951 0.027221 BFGS: 969 16:49:56 0.006600 0.026506 BFGS: 970 16:49:56 0.006258 0.025792 BFGS: 971 16:49:56 0.005925 0.025080 BFGS: 972 16:49:56 0.005602 0.024369 BFGS: 973 16:49:56 0.005288 0.023660 BFGS: 974 16:49:56 0.004983 0.022952 BFGS: 975 16:49:56 0.004687 0.022246 BFGS: 976 16:49:56 0.004401 0.021541 BFGS: 977 16:49:56 0.004124 0.020837 BFGS: 978 16:49:56 0.003856 0.020135 BFGS: 979 16:49:56 0.003597 0.019435 BFGS: 980 16:49:56 0.003347 0.018735 BFGS: 981 16:49:56 0.003107 0.018037 BFGS: 982 16:49:56 0.002876 0.017341 BFGS: 983 16:49:56 0.002653 0.016646 BFGS: 984 16:49:56 0.002440 0.015952 BFGS: 985 16:49:56 0.002236 0.015259 BFGS: 986 16:49:56 0.002041 0.014569 BFGS: 987 16:49:56 0.001855 0.013879 BFGS: 988 16:49:56 0.001677 0.013191 BFGS: 989 16:49:56 0.001509 0.012504 BFGS: 990 16:49:56 0.001350 0.011818 BFGS: 991 16:49:56 0.001200 0.011134 BFGS: 992 16:49:56 0.001059 0.010451 BFGS: 993 16:49:56 0.000926 0.009770 BFGS: 994 16:49:56 0.000803 0.009090 BFGS: 995 16:49:56 0.000688 0.008411 BFGS: 996 16:49:56 0.000583 0.007734 BFGS: 997 16:49:56 0.000486 0.007058 BFGS: 998 16:49:56 0.000398 0.006383 BFGS: 999 16:49:56 0.000319 0.005709 BFGS: 1000 16:49:56 0.000249 0.005037 BFGS: 1001 16:49:56 0.000187 0.004366 BFGS: 1002 16:49:56 0.000134 0.003697 BFGS: 1003 16:49:57 0.000090 0.003029 BFGS: 1004 16:49:57 0.000055 0.002362 BFGS: 1005 16:49:57 0.000028 0.001696 BFGS: 1006 16:49:57 0.000011 0.001032 BFGS: 1007 16:49:57 0.000001 0.000369 BFGS: 1008 16:49:57 0.000000 0.000001 BFGS: 1009 16:49:57 0.000000 0.000000 Minimization converged after 1009 steps. Maximum force component: 9.781180685423622e-11 eV/Angstrom Maximum stress component: 8.650668756115407e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 6.49348430e-01] [4.72597431e-17 2.18432350e-16 3.50651570e-01] [6.66666667e-01 3.33333333e-01 9.82681764e-01] [6.66666667e-01 3.33333333e-01 6.83984903e-01] [3.33333333e-01 6.66666667e-01 3.16015097e-01] [3.33333333e-01 6.66666667e-01 1.73182362e-02]] cellpar = Cell([[34.20435646527604, 3.330863527790892e-16, 2.16289006701825e-16], [-17.10217823263802, 29.62184161902755, -1.4290962715505992e-15], [3.6200237864548015e-16, 3.2643716423567243e-15, 33.47875824298568]]) forces = [[ 1.05762903e-27 9.53721420e-27 9.78118069e-11] [-1.05762903e-27 -9.53721420e-27 -9.78118069e-11] [ 1.05762903e-27 9.53721420e-27 9.78118069e-11] [-1.05762903e-27 -9.53721420e-27 -9.78118069e-11] [ 1.05762903e-27 9.53721420e-27 9.78118069e-11] [-1.05762903e-27 -9.53721420e-27 -9.78118069e-11]] stress = [-1.30792197e-44 -1.41009209e-44 -8.65066876e-14 -9.50638754e-30 -1.40975528e-30 -1.54920740e-46] energy per atom = 0.0 =============================================== ==== 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 16:49:57 623.570346 951.847032 BFGS: 1 16:49:57 400.918418 489.313495 BFGS: 2 16:49:57 388.431976 472.097597 BFGS: 3 16:49:57 365.240280 435.036317 BFGS: 4 16:49:57 348.173547 408.961531 BFGS: 5 16:49:57 334.137152 388.115872 BFGS: 6 16:49:57 321.932003 370.381203 BFGS: 7 16:49:57 310.964144 354.714207 BFGS: 8 16:49:57 300.896311 340.522516 BFGS: 9 16:49:57 291.531352 327.478925 BFGS: 10 16:49:57 282.773673 315.423845 BFGS: 11 16:49:57 274.535884 304.199630 BFGS: 12 16:49:57 266.729742 293.648630 BFGS: 13 16:49:57 259.291182 283.665451 BFGS: 14 16:49:57 252.230186 274.268343 BFGS: 15 16:49:57 245.536340 265.455964 BFGS: 16 16:49:57 239.178393 257.170918 BFGS: 17 16:49:57 233.129541 249.365244 BFGS: 18 16:49:57 227.353920 241.974675 BFGS: 19 16:49:57 221.819697 234.945343 BFGS: 20 16:49:57 216.500677 228.235985 BFGS: 21 16:49:57 211.390115 221.841882 BFGS: 22 16:49:57 206.476277 215.740710 BFGS: 23 16:49:57 201.740658 209.898656 BFGS: 24 16:49:57 197.167875 204.288899 BFGS: 25 16:49:57 192.744960 198.889499 BFGS: 26 16:49:57 188.460855 193.682117 BFGS: 27 16:49:57 184.306031 188.651129 BFGS: 28 16:49:58 180.272148 183.782789 BFGS: 29 16:49:58 176.357451 179.076733 BFGS: 30 16:49:58 172.554606 174.520747 BFGS: 31 16:49:58 168.857156 170.104309 BFGS: 32 16:49:58 165.259378 165.818242 BFGS: 33 16:49:58 161.756164 161.654463 BFGS: 34 16:49:58 158.341842 157.605795 BFGS: 35 16:49:58 155.026474 153.694364 BFGS: 36 16:49:58 151.804287 149.909236 BFGS: 37 16:49:58 148.669984 146.241182 BFGS: 38 16:49:58 145.619366 142.686913 BFGS: 39 16:49:58 142.648216 139.238445 BFGS: 40 16:49:58 139.752706 135.888640 BFGS: 41 16:49:58 136.929382 132.631398 BFGS: 42 16:49:58 134.175110 129.461414 BFGS: 43 16:49:58 131.486861 126.371252 BFGS: 44 16:49:58 128.864618 123.365361 BFGS: 45 16:49:58 126.309997 120.450700 BFGS: 46 16:49:58 123.819832 117.620995 BFGS: 47 16:49:58 121.391258 114.870889 BFGS: 48 16:49:58 119.021661 112.195727 BFGS: 49 16:49:58 116.708649 109.591413 BFGS: 50 16:49:58 114.450018 107.054299 BFGS: 51 16:49:58 112.243738 104.581108 BFGS: 52 16:49:58 110.087924 102.168870 BFGS: 53 16:49:58 107.980828 99.814880 BFGS: 54 16:49:58 105.920639 97.517347 BFGS: 55 16:49:58 103.907891 95.278199 BFGS: 56 16:49:58 101.942851 93.097488 BFGS: 57 16:49:58 100.023759 90.973538 BFGS: 58 16:49:58 98.152536 88.909896 BFGS: 59 16:49:58 96.327201 86.903454 BFGS: 60 16:49:58 94.545925 84.951371 BFGS: 61 16:49:58 92.806920 83.052871 BFGS: 62 16:49:58 91.109045 81.207215 BFGS: 63 16:49:58 89.451434 79.411943 BFGS: 64 16:49:58 87.832575 77.664545 BFGS: 65 16:49:58 86.251062 75.962740 BFGS: 66 16:49:58 84.705580 74.304435 BFGS: 67 16:49:58 83.194901 72.687708 BFGS: 68 16:49:58 81.717874 71.110782 BFGS: 69 16:49:58 80.273418 69.572014 BFGS: 70 16:49:58 78.860517 68.069873 BFGS: 71 16:49:58 77.478210 66.602936 BFGS: 72 16:49:58 76.125595 65.169872 BFGS: 73 16:49:58 74.801816 63.769435 BFGS: 74 16:49:58 73.506062 62.400454 BFGS: 75 16:49:58 72.237566 61.061830 BFGS: 76 16:49:58 70.995599 59.752529 BFGS: 77 16:49:58 69.779467 58.471572 BFGS: 78 16:49:58 68.588510 57.218036 BFGS: 79 16:49:58 67.422101 55.991048 BFGS: 80 16:49:58 66.279543 54.790240 BFGS: 81 16:49:58 65.160577 53.615091 BFGS: 82 16:49:58 64.065649 52.467934 BFGS: 83 16:49:58 62.994070 51.347686 BFGS: 84 16:49:58 61.944465 50.253886 BFGS: 85 16:49:58 60.919228 49.192285 BFGS: 86 16:49:58 59.917362 48.161873 BFGS: 87 16:49:58 58.937983 47.161510 BFGS: 88 16:49:58 57.980300 46.189696 BFGS: 89 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16:50:03 0.182341 0.158709 BFGS: 840 16:50:03 0.180359 0.157714 BFGS: 841 16:50:03 0.178390 0.156721 BFGS: 842 16:50:03 0.176434 0.155731 BFGS: 843 16:50:03 0.174489 0.154743 BFGS: 844 16:50:03 0.172557 0.153758 BFGS: 845 16:50:03 0.170637 0.152775 BFGS: 846 16:50:03 0.168730 0.151794 BFGS: 847 16:50:03 0.166834 0.150816 BFGS: 848 16:50:03 0.164951 0.149839 BFGS: 849 16:50:03 0.163080 0.148866 BFGS: 850 16:50:03 0.161221 0.147894 BFGS: 851 16:50:03 0.159374 0.146925 BFGS: 852 16:50:03 0.157539 0.145958 BFGS: 853 16:50:03 0.155716 0.144993 BFGS: 854 16:50:03 0.153905 0.144031 BFGS: 855 16:50:03 0.152106 0.143071 BFGS: 856 16:50:03 0.150319 0.142113 BFGS: 857 16:50:03 0.148544 0.141158 BFGS: 858 16:50:03 0.146781 0.140204 BFGS: 859 16:50:03 0.145029 0.139253 BFGS: 860 16:50:03 0.143290 0.138304 BFGS: 861 16:50:03 0.141562 0.137358 BFGS: 862 16:50:03 0.139846 0.136413 BFGS: 863 16:50:03 0.138142 0.135471 BFGS: 864 16:50:03 0.136449 0.134531 BFGS: 865 16:50:03 0.134769 0.133593 BFGS: 866 16:50:03 0.133100 0.132657 BFGS: 867 16:50:03 0.131442 0.131724 BFGS: 868 16:50:03 0.129796 0.130793 BFGS: 869 16:50:03 0.128162 0.129863 BFGS: 870 16:50:03 0.126539 0.128936 BFGS: 871 16:50:03 0.124928 0.128011 BFGS: 872 16:50:03 0.123329 0.127089 BFGS: 873 16:50:03 0.121741 0.126168 BFGS: 874 16:50:03 0.120164 0.125250 BFGS: 875 16:50:03 0.118599 0.124333 BFGS: 876 16:50:03 0.117045 0.123419 BFGS: 877 16:50:03 0.115503 0.122507 BFGS: 878 16:50:03 0.113972 0.121596 BFGS: 879 16:50:03 0.112452 0.120688 BFGS: 880 16:50:03 0.110944 0.119782 BFGS: 881 16:50:03 0.109447 0.118879 BFGS: 882 16:50:03 0.107961 0.117977 BFGS: 883 16:50:03 0.106486 0.117077 BFGS: 884 16:50:03 0.105023 0.116179 BFGS: 885 16:50:03 0.103571 0.115284 BFGS: 886 16:50:03 0.102130 0.114390 BFGS: 887 16:50:03 0.100700 0.113498 BFGS: 888 16:50:03 0.099281 0.112609 BFGS: 889 16:50:03 0.097874 0.111721 BFGS: 890 16:50:03 0.096477 0.110835 BFGS: 891 16:50:03 0.095092 0.109952 BFGS: 892 16:50:03 0.093717 0.109070 BFGS: 893 16:50:03 0.092354 0.108190 BFGS: 894 16:50:03 0.091001 0.107313 BFGS: 895 16:50:03 0.089660 0.106437 BFGS: 896 16:50:03 0.088329 0.105563 BFGS: 897 16:50:03 0.087009 0.104692 BFGS: 898 16:50:03 0.085700 0.103822 BFGS: 899 16:50:03 0.084402 0.102954 BFGS: 900 16:50:03 0.083115 0.102088 BFGS: 901 16:50:03 0.081839 0.101224 BFGS: 902 16:50:03 0.080573 0.100362 BFGS: 903 16:50:03 0.079318 0.099502 BFGS: 904 16:50:03 0.078074 0.098643 BFGS: 905 16:50:03 0.076841 0.097787 BFGS: 906 16:50:03 0.075618 0.096932 BFGS: 907 16:50:03 0.074406 0.096080 BFGS: 908 16:50:03 0.073205 0.095229 BFGS: 909 16:50:03 0.072014 0.094380 BFGS: 910 16:50:03 0.070834 0.093533 BFGS: 911 16:50:03 0.069665 0.092688 BFGS: 912 16:50:03 0.068506 0.091845 BFGS: 913 16:50:03 0.067357 0.091003 BFGS: 914 16:50:03 0.066219 0.090164 BFGS: 915 16:50:03 0.065092 0.089326 BFGS: 916 16:50:03 0.063975 0.088490 BFGS: 917 16:50:03 0.062868 0.087656 BFGS: 918 16:50:03 0.061772 0.086824 BFGS: 919 16:50:03 0.060687 0.085994 BFGS: 920 16:50:03 0.059611 0.085165 BFGS: 921 16:50:03 0.058546 0.084338 BFGS: 922 16:50:03 0.057492 0.083513 BFGS: 923 16:50:03 0.056447 0.082690 BFGS: 924 16:50:03 0.055413 0.081868 BFGS: 925 16:50:03 0.054390 0.081049 BFGS: 926 16:50:03 0.053376 0.080231 BFGS: 927 16:50:03 0.052373 0.079415 BFGS: 928 16:50:03 0.051380 0.078600 BFGS: 929 16:50:03 0.050397 0.077788 BFGS: 930 16:50:03 0.049424 0.076977 BFGS: 931 16:50:03 0.048462 0.076168 BFGS: 932 16:50:03 0.047509 0.075360 BFGS: 933 16:50:03 0.046567 0.074555 BFGS: 934 16:50:03 0.045635 0.073751 BFGS: 935 16:50:03 0.044712 0.072949 BFGS: 936 16:50:03 0.043800 0.072148 BFGS: 937 16:50:03 0.042898 0.071349 BFGS: 938 16:50:03 0.042006 0.070552 BFGS: 939 16:50:03 0.041124 0.069757 BFGS: 940 16:50:03 0.040252 0.068963 BFGS: 941 16:50:03 0.039389 0.068171 BFGS: 942 16:50:03 0.038537 0.067381 BFGS: 943 16:50:03 0.037695 0.066592 BFGS: 944 16:50:03 0.036862 0.065805 BFGS: 945 16:50:03 0.036039 0.065020 BFGS: 946 16:50:03 0.035226 0.064236 BFGS: 947 16:50:03 0.034423 0.063454 BFGS: 948 16:50:03 0.033630 0.062674 BFGS: 949 16:50:03 0.032847 0.061895 BFGS: 950 16:50:03 0.032073 0.061118 BFGS: 951 16:50:03 0.031309 0.060342 BFGS: 952 16:50:03 0.030555 0.059569 BFGS: 953 16:50:03 0.029810 0.058796 BFGS: 954 16:50:03 0.029075 0.058026 BFGS: 955 16:50:03 0.028350 0.057257 BFGS: 956 16:50:03 0.027634 0.056489 BFGS: 957 16:50:03 0.026928 0.055724 BFGS: 958 16:50:03 0.026232 0.054959 BFGS: 959 16:50:03 0.025545 0.054197 BFGS: 960 16:50:03 0.024868 0.053436 BFGS: 961 16:50:03 0.024200 0.052676 BFGS: 962 16:50:03 0.023542 0.051918 BFGS: 963 16:50:03 0.022893 0.051162 BFGS: 964 16:50:03 0.022254 0.050407 BFGS: 965 16:50:03 0.021624 0.049654 BFGS: 966 16:50:03 0.021004 0.048902 BFGS: 967 16:50:03 0.020393 0.048152 BFGS: 968 16:50:03 0.019792 0.047404 BFGS: 969 16:50:03 0.019200 0.046657 BFGS: 970 16:50:03 0.018617 0.045911 BFGS: 971 16:50:03 0.018044 0.045167 BFGS: 972 16:50:03 0.017480 0.044425 BFGS: 973 16:50:03 0.016925 0.043684 BFGS: 974 16:50:03 0.016380 0.042945 BFGS: 975 16:50:03 0.015844 0.042207 BFGS: 976 16:50:03 0.015317 0.041470 BFGS: 977 16:50:03 0.014799 0.040735 BFGS: 978 16:50:03 0.014291 0.040002 BFGS: 979 16:50:03 0.013792 0.039270 BFGS: 980 16:50:03 0.013302 0.038540 BFGS: 981 16:50:03 0.012821 0.037811 BFGS: 982 16:50:03 0.012349 0.037083 BFGS: 983 16:50:03 0.011887 0.036357 BFGS: 984 16:50:03 0.011434 0.035633 BFGS: 985 16:50:03 0.010989 0.034910 BFGS: 986 16:50:03 0.010554 0.034188 BFGS: 987 16:50:03 0.010128 0.033468 BFGS: 988 16:50:03 0.009711 0.032749 BFGS: 989 16:50:03 0.009303 0.032032 BFGS: 990 16:50:04 0.008904 0.031316 BFGS: 991 16:50:04 0.008514 0.030601 BFGS: 992 16:50:04 0.008133 0.029888 BFGS: 993 16:50:04 0.007761 0.029177 BFGS: 994 16:50:04 0.007397 0.028467 BFGS: 995 16:50:04 0.007043 0.027758 BFGS: 996 16:50:04 0.006698 0.027051 BFGS: 997 16:50:04 0.006361 0.026345 BFGS: 998 16:50:04 0.006034 0.025640 BFGS: 999 16:50:04 0.005715 0.024937 BFGS: 1000 16:50:04 0.005405 0.024235 BFGS: 1001 16:50:04 0.005104 0.023535 BFGS: 1002 16:50:04 0.004812 0.022836 BFGS: 1003 16:50:04 0.004529 0.022139 BFGS: 1004 16:50:04 0.004254 0.021442 BFGS: 1005 16:50:04 0.003988 0.020747 BFGS: 1006 16:50:04 0.003731 0.020054 BFGS: 1007 16:50:04 0.003482 0.019362 BFGS: 1008 16:50:04 0.003243 0.018671 BFGS: 1009 16:50:04 0.003012 0.017982 BFGS: 1010 16:50:04 0.002789 0.017294 BFGS: 1011 16:50:04 0.002576 0.016607 BFGS: 1012 16:50:04 0.002371 0.015922 BFGS: 1013 16:50:04 0.002174 0.015238 BFGS: 1014 16:50:04 0.001986 0.014555 BFGS: 1015 16:50:04 0.001807 0.013874 BFGS: 1016 16:50:04 0.001636 0.013193 BFGS: 1017 16:50:04 0.001474 0.012515 BFGS: 1018 16:50:04 0.001321 0.011837 BFGS: 1019 16:50:04 0.001176 0.011161 BFGS: 1020 16:50:04 0.001039 0.010486 BFGS: 1021 16:50:04 0.000911 0.009813 BFGS: 1022 16:50:04 0.000792 0.009141 BFGS: 1023 16:50:04 0.000681 0.008470 BFGS: 1024 16:50:04 0.000578 0.007800 BFGS: 1025 16:50:04 0.000484 0.007132 BFGS: 1026 16:50:04 0.000398 0.006465 BFGS: 1027 16:50:04 0.000321 0.005799 BFGS: 1028 16:50:04 0.000252 0.005135 BFGS: 1029 16:50:04 0.000191 0.004471 BFGS: 1030 16:50:04 0.000139 0.003809 BFGS: 1031 16:50:04 0.000095 0.003149 BFGS: 1032 16:50:04 0.000059 0.002489 BFGS: 1033 16:50:04 0.000032 0.001831 BFGS: 1034 16:50:04 0.000013 0.001174 BFGS: 1035 16:50:04 0.000003 0.000519 BFGS: 1036 16:50:04 0.000000 0.000001 BFGS: 1037 16:50:04 0.000000 0.000000 Minimization converged after 1037 steps. Maximum force component: 2.113248874620006e-10 eV/Angstrom Maximum stress component: 1.9835275280973653e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.85012758e-31 7.70025515e-31 6.48632039e-01] [0.00000000e+00 7.44511949e-17 3.51367961e-01] [6.66666667e-01 3.33333333e-01 9.81965372e-01] [6.66666667e-01 3.33333333e-01 6.84701295e-01] [3.33333333e-01 6.66666667e-01 3.15298705e-01] [3.33333333e-01 6.66666667e-01 1.80346281e-02]] cellpar = Cell([[33.12247014597687, -3.160281379055608e-16, 3.982109063860849e-16], [-16.561235072988435, 28.68490058250765, -1.3587311269171634e-15], [3.7693301384363813e-16, 3.7484308574663475e-15, 33.64012255782103]]) forces = [[ 2.36786672e-27 2.35473794e-26 2.11324887e-10] [-2.36786672e-27 -2.35473794e-26 -2.11324887e-10] [ 2.36786672e-27 2.35473794e-26 2.11324887e-10] [-2.36786672e-27 -2.35473794e-26 -2.11324887e-10] [ 2.36786672e-27 2.35473794e-26 2.11324887e-10] [-2.36786672e-27 -2.35473794e-26 -2.11324887e-10]] stress = [-5.71573666e-44 -6.01977675e-44 -1.98352753e-13 -2.47954861e-29 -3.42698519e-30 -4.28397199e-46] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1