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 15:57:22 607.476353 951.9441 BFGS: 1 15:57:22 384.953175 489.5444 BFGS: 2 15:57:22 372.450055 471.5993 BFGS: 3 15:57:22 346.681074 428.9971 BFGS: 4 15:57:22 328.292554 399.8513 BFGS: 5 15:57:22 313.495011 377.0052 BFGS: 6 15:57:22 300.853940 357.9000 BFGS: 7 15:57:22 289.748178 341.4301 BFGS: 8 15:57:22 279.825665 326.9707 BFGS: 9 15:57:22 270.802274 314.0303 BFGS: 10 15:57:22 262.512582 302.3299 BFGS: 11 15:57:22 254.807122 291.5927 BFGS: 12 15:57:22 247.580908 281.6320 BFGS: 13 15:57:22 240.764742 272.3300 BFGS: 14 15:57:23 234.311941 263.6120 BFGS: 15 15:57:23 228.186465 255.4160 BFGS: 16 15:57:23 222.345936 247.6676 BFGS: 17 15:57:23 216.757147 240.3069 BFGS: 18 15:57:23 211.393388 233.2868 BFGS: 19 15:57:23 206.232795 226.5698 BFGS: 20 15:57:23 201.257426 220.1253 BFGS: 21 15:57:23 196.459552 213.9427 BFGS: 22 15:57:23 191.824706 207.9971 BFGS: 23 15:57:23 187.340568 202.2677 BFGS: 24 15:57:23 182.996537 196.7368 BFGS: 25 15:57:23 178.783400 191.3892 BFGS: 26 15:57:23 174.694174 186.2164 BFGS: 27 15:57:23 170.738957 181.2409 BFGS: 28 15:57:23 166.908341 176.4446 BFGS: 29 15:57:23 163.194163 171.8129 BFGS: 30 15:57:23 159.589141 167.3334 BFGS: 31 15:57:23 156.087538 163.0007 BFGS: 32 15:57:23 152.683705 158.8045 BFGS: 33 15:57:23 149.372447 154.7353 BFGS: 34 15:57:23 146.149067 150.7842 BFGS: 35 15:57:23 143.010898 146.9444 BFGS: 36 15:57:23 139.962117 143.2333 BFGS: 37 15:57:23 136.997901 139.6412 BFGS: 38 15:57:23 134.113879 136.1596 BFGS: 39 15:57:23 131.306117 132.7811 BFGS: 40 15:57:23 128.571061 129.4997 BFGS: 41 15:57:23 125.905477 126.3098 BFGS: 42 15:57:23 123.306409 123.2065 BFGS: 43 15:57:23 120.771148 120.1854 BFGS: 44 15:57:23 118.297198 117.2425 BFGS: 45 15:57:23 115.881717 114.3754 BFGS: 46 15:57:23 113.528098 111.5894 BFGS: 47 15:57:23 111.233782 108.8810 BFGS: 48 15:57:23 109.000225 106.2536 BFGS: 49 15:57:23 106.826194 103.7054 BFGS: 50 15:57:23 104.708987 101.2318 BFGS: 51 15:57:23 102.646124 98.8291 BFGS: 52 15:57:23 100.635272 96.4949 BFGS: 53 15:57:23 98.674652 94.2284 BFGS: 54 15:57:23 96.763470 92.0273 BFGS: 55 15:57:23 94.899704 89.8879 BFGS: 56 15:57:23 93.081487 87.8071 BFGS: 57 15:57:23 91.307084 85.7822 BFGS: 58 15:57:23 89.574883 83.8105 BFGS: 59 15:57:23 87.883379 81.8896 BFGS: 60 15:57:23 86.231167 80.0173 BFGS: 61 15:57:23 84.616928 78.1917 BFGS: 62 15:57:23 83.039427 76.4107 BFGS: 63 15:57:23 81.497501 74.6726 BFGS: 64 15:57:23 79.990056 72.9759 BFGS: 65 15:57:23 78.516058 71.3188 BFGS: 66 15:57:23 77.074532 69.7001 BFGS: 67 15:57:23 75.664553 68.1183 BFGS: 68 15:57:23 74.285246 66.5722 BFGS: 69 15:57:23 72.935750 65.0608 BFGS: 70 15:57:23 71.615347 63.5846 BFGS: 71 15:57:23 70.324927 62.1433 BFGS: 72 15:57:23 69.063730 60.7380 BFGS: 73 15:57:23 67.830683 59.3684 BFGS: 74 15:57:23 66.627669 58.0399 BFGS: 75 15:57:23 65.454524 56.7523 BFGS: 76 15:57:23 64.310076 55.5036 BFGS: 77 15:57:23 63.193227 54.2917 BFGS: 78 15:57:23 62.102837 53.1152 BFGS: 79 15:57:23 61.037852 51.9731 BFGS: 80 15:57:23 59.997363 50.8637 BFGS: 81 15:57:23 58.980515 49.7856 BFGS: 82 15:57:23 57.986506 48.7372 BFGS: 83 15:57:23 57.014577 47.7173 BFGS: 84 15:57:23 56.064013 46.7245 BFGS: 85 15:57:23 55.134137 45.7578 BFGS: 86 15:57:23 54.224308 44.8162 BFGS: 87 15:57:23 53.333919 43.8985 BFGS: 88 15:57:23 52.462364 43.0033 BFGS: 89 15:57:23 51.608977 42.1297 BFGS: 90 15:57:23 50.773907 41.2794 BFGS: 91 15:57:23 49.956577 40.4516 BFGS: 92 15:57:23 49.156439 39.6453 BFGS: 93 15:57:23 48.372960 38.8602 BFGS: 94 15:57:23 47.605570 38.0962 BFGS: 95 15:57:23 46.853881 37.3519 BFGS: 96 15:57:23 46.117433 36.6264 BFGS: 97 15:57:23 45.395785 35.9190 BFGS: 98 15:57:23 44.688519 35.2291 BFGS: 99 15:57:23 43.995234 34.5560 BFGS: 100 15:57:23 43.315548 33.8992 BFGS: 101 15:57:23 42.649095 33.2581 BFGS: 102 15:57:23 41.995526 32.6321 BFGS: 103 15:57:23 41.354504 32.0207 BFGS: 104 15:57:23 40.725708 31.4234 BFGS: 105 15:57:23 40.108831 30.8399 BFGS: 106 15:57:23 39.503576 30.2695 BFGS: 107 15:57:23 38.909660 29.7120 BFGS: 108 15:57:23 38.326808 29.1669 BFGS: 109 15:57:23 37.754758 28.6339 BFGS: 110 15:57:23 37.193256 28.1125 BFGS: 111 15:57:23 36.642061 27.6024 BFGS: 112 15:57:23 36.100936 27.1033 BFGS: 113 15:57:23 35.569655 26.6149 BFGS: 114 15:57:23 35.048001 26.1369 BFGS: 115 15:57:23 34.535762 25.6689 BFGS: 116 15:57:23 34.032735 25.2107 BFGS: 117 15:57:23 33.538723 24.7620 BFGS: 118 15:57:23 33.053538 24.3225 BFGS: 119 15:57:23 32.576993 23.8921 BFGS: 120 15:57:23 32.108914 23.4704 BFGS: 121 15:57:23 31.649126 23.0572 BFGS: 122 15:57:23 31.197463 22.6524 BFGS: 123 15:57:23 30.753765 22.2556 BFGS: 124 15:57:23 30.317875 21.8667 BFGS: 125 15:57:23 29.889641 21.4855 BFGS: 126 15:57:23 29.468915 21.1117 BFGS: 127 15:57:23 29.055517 20.7453 BFGS: 128 15:57:23 28.649137 20.3862 BFGS: 129 15:57:23 28.249722 20.0346 BFGS: 130 15:57:23 27.857131 19.6902 BFGS: 131 15:57:23 27.471228 19.3529 BFGS: 132 15:57:23 27.091882 19.0225 BFGS: 133 15:57:23 26.718965 18.6987 BFGS: 134 15:57:23 26.352353 18.3814 BFGS: 135 15:57:23 25.991925 18.0705 BFGS: 136 15:57:23 25.637565 17.7658 BFGS: 137 15:57:23 25.289158 17.4670 BFGS: 138 15:57:23 24.946595 17.1742 BFGS: 139 15:57:23 24.609768 16.8870 BFGS: 140 15:57:23 24.278573 16.6055 BFGS: 141 15:57:23 23.952909 16.3294 BFGS: 142 15:57:23 23.632676 16.0585 BFGS: 143 15:57:23 23.317779 15.7929 BFGS: 144 15:57:23 23.008125 15.5323 BFGS: 145 15:57:23 22.703621 15.2767 BFGS: 146 15:57:23 22.404180 15.0259 BFGS: 147 15:57:23 22.109715 14.7797 BFGS: 148 15:57:23 21.820142 14.5382 BFGS: 149 15:57:23 21.535379 14.3012 BFGS: 150 15:57:23 21.255344 14.0685 BFGS: 151 15:57:23 20.979962 13.8402 BFGS: 152 15:57:23 20.709154 13.6160 BFGS: 153 15:57:23 20.442815 13.3955 BFGS: 154 15:57:23 20.180788 13.1788 BFGS: 155 15:57:23 19.923025 12.9661 BFGS: 156 15:57:23 19.669455 12.7574 BFGS: 157 15:57:23 19.420008 12.5527 BFGS: 158 15:57:23 19.174615 12.3517 BFGS: 159 15:57:23 18.933210 12.1545 BFGS: 160 15:57:23 18.695728 11.9609 BFGS: 161 15:57:23 18.462106 11.7709 BFGS: 162 15:57:23 18.232281 11.5843 BFGS: 163 15:57:23 18.006194 11.4012 BFGS: 164 15:57:23 17.783784 11.2213 BFGS: 165 15:57:23 17.564994 11.0448 BFGS: 166 15:57:24 17.349768 10.8714 BFGS: 167 15:57:24 17.138051 10.7011 BFGS: 168 15:57:24 16.929788 10.5339 BFGS: 169 15:57:24 16.724927 10.3697 BFGS: 170 15:57:24 16.523391 10.2072 BFGS: 171 15:57:24 16.325105 10.0476 BFGS: 172 15:57:24 16.130019 9.8909 BFGS: 173 15:57:24 15.938086 9.7371 BFGS: 174 15:57:24 15.749259 9.5860 BFGS: 175 15:57:24 15.563490 9.4376 BFGS: 176 15:57:24 15.380736 9.2919 BFGS: 177 15:57:24 15.200951 9.1487 BFGS: 178 15:57:24 15.024093 9.0081 BFGS: 179 15:57:24 14.850119 8.8699 BFGS: 180 15:57:24 14.678988 8.7342 BFGS: 181 15:57:24 14.510659 8.6009 BFGS: 182 15:57:24 14.345091 8.4699 BFGS: 183 15:57:24 14.182248 8.3412 BFGS: 184 15:57:24 14.022089 8.2147 BFGS: 185 15:57:24 13.864578 8.0904 BFGS: 186 15:57:24 13.709677 7.9682 BFGS: 187 15:57:24 13.557352 7.8481 BFGS: 188 15:57:24 13.407566 7.7301 BFGS: 189 15:57:24 13.260285 7.6141 BFGS: 190 15:57:24 13.115476 7.5001 BFGS: 191 15:57:24 12.973104 7.3880 BFGS: 192 15:57:24 12.833137 7.2778 BFGS: 193 15:57:24 12.695544 7.1694 BFGS: 194 15:57:24 12.560292 7.0629 BFGS: 195 15:57:24 12.427351 6.9582 BFGS: 196 15:57:24 12.296690 6.8552 BFGS: 197 15:57:24 12.168281 6.7539 BFGS: 198 15:57:24 12.042092 6.6544 BFGS: 199 15:57:24 11.918097 6.5564 BFGS: 200 15:57:24 11.796266 6.4601 BFGS: 201 15:57:24 11.676551 6.3658 BFGS: 202 15:57:24 11.558725 6.2739 BFGS: 203 15:57:24 11.442754 6.1836 BFGS: 204 15:57:24 11.328611 6.0949 BFGS: 205 15:57:24 11.216253 6.0087 BFGS: 206 15:57:24 11.105603 5.9245 BFGS: 207 15:57:24 10.996633 5.8418 BFGS: 208 15:57:24 10.889322 5.7606 BFGS: 209 15:57:24 10.783643 5.6808 BFGS: 210 15:57:24 10.679576 5.6024 BFGS: 211 15:57:24 10.577093 5.5254 BFGS: 212 15:57:24 10.475990 5.4498 BFGS: 213 15:57:24 10.376206 5.3756 BFGS: 214 15:57:24 10.277719 5.3027 BFGS: 215 15:57:24 10.180508 5.2312 BFGS: 216 15:57:24 10.084553 5.1610 BFGS: 217 15:57:24 9.989833 5.0921 BFGS: 218 15:57:24 9.896329 5.0244 BFGS: 219 15:57:24 9.804021 4.9580 BFGS: 220 15:57:24 9.712892 4.8928 BFGS: 221 15:57:24 9.622921 4.8288 BFGS: 222 15:57:24 9.534093 4.7659 BFGS: 223 15:57:24 9.446388 4.7042 BFGS: 224 15:57:24 9.359789 4.6435 BFGS: 225 15:57:24 9.274280 4.5840 BFGS: 226 15:57:24 9.189844 4.5255 BFGS: 227 15:57:24 9.106465 4.4680 BFGS: 228 15:57:24 9.024127 4.4116 BFGS: 229 15:57:24 8.942813 4.3562 BFGS: 230 15:57:24 8.862510 4.3017 BFGS: 231 15:57:24 8.783202 4.2482 BFGS: 232 15:57:24 8.704874 4.1956 BFGS: 233 15:57:24 8.627512 4.1440 BFGS: 234 15:57:24 8.551101 4.0932 BFGS: 235 15:57:24 8.475629 4.0433 BFGS: 236 15:57:24 8.401081 3.9943 BFGS: 237 15:57:24 8.327444 3.9461 BFGS: 238 15:57:24 8.254706 3.8988 BFGS: 239 15:57:24 8.182852 3.8523 BFGS: 240 15:57:24 8.111872 3.8065 BFGS: 241 15:57:24 8.041751 3.7616 BFGS: 242 15:57:24 7.972479 3.7174 BFGS: 243 15:57:24 7.904044 3.6739 BFGS: 244 15:57:24 7.836434 3.6312 BFGS: 245 15:57:24 7.769637 3.5892 BFGS: 246 15:57:24 7.703642 3.5479 BFGS: 247 15:57:24 7.638439 3.5073 BFGS: 248 15:57:24 7.574016 3.4674 BFGS: 249 15:57:24 7.510363 3.4281 BFGS: 250 15:57:24 7.447469 3.3895 BFGS: 251 15:57:24 7.385325 3.3516 BFGS: 252 15:57:24 7.323921 3.3142 BFGS: 253 15:57:24 7.263246 3.2775 BFGS: 254 15:57:24 7.203290 3.2414 BFGS: 255 15:57:24 7.144045 3.2058 BFGS: 256 15:57:24 7.085501 3.1709 BFGS: 257 15:57:24 7.027649 3.1365 BFGS: 258 15:57:24 6.970479 3.1026 BFGS: 259 15:57:24 6.913984 3.0693 BFGS: 260 15:57:24 6.858154 3.0366 BFGS: 261 15:57:24 6.802981 3.0044 BFGS: 262 15:57:24 6.748456 2.9727 BFGS: 263 15:57:24 6.694572 2.9415 BFGS: 264 15:57:24 6.641319 2.9107 BFGS: 265 15:57:24 6.588691 2.8805 BFGS: 266 15:57:24 6.536679 2.8508 BFGS: 267 15:57:24 6.485275 2.8215 BFGS: 268 15:57:24 6.434473 2.7927 BFGS: 269 15:57:24 6.384264 2.7643 BFGS: 270 15:57:24 6.334642 2.7364 BFGS: 271 15:57:24 6.285598 2.7089 BFGS: 272 15:57:24 6.237127 2.6819 BFGS: 273 15:57:24 6.189221 2.6552 BFGS: 274 15:57:24 6.141873 2.6290 BFGS: 275 15:57:24 6.095077 2.6032 BFGS: 276 15:57:24 6.048826 2.5778 BFGS: 277 15:57:24 6.003113 2.5527 BFGS: 278 15:57:24 5.957932 2.5281 BFGS: 279 15:57:24 5.913277 2.5038 BFGS: 280 15:57:24 5.869142 2.4799 BFGS: 281 15:57:24 5.825520 2.4563 BFGS: 282 15:57:24 5.782405 2.4331 BFGS: 283 15:57:24 5.739792 2.4103 BFGS: 284 15:57:24 5.697675 2.3878 BFGS: 285 15:57:24 5.656048 2.3656 BFGS: 286 15:57:24 5.614905 2.3437 BFGS: 287 15:57:24 5.574241 2.3222 BFGS: 288 15:57:24 5.534051 2.3010 BFGS: 289 15:57:24 5.494328 2.2801 BFGS: 290 15:57:24 5.455069 2.2595 BFGS: 291 15:57:24 5.416267 2.2393 BFGS: 292 15:57:24 5.377917 2.2193 BFGS: 293 15:57:24 5.340015 2.1996 BFGS: 294 15:57:24 5.302555 2.1802 BFGS: 295 15:57:24 5.265533 2.1610 BFGS: 296 15:57:24 5.228944 2.1422 BFGS: 297 15:57:24 5.192783 2.1236 BFGS: 298 15:57:24 5.157045 2.1053 BFGS: 299 15:57:24 5.121726 2.0872 BFGS: 300 15:57:24 5.086821 2.0694 BFGS: 301 15:57:24 5.052325 2.0518 BFGS: 302 15:57:24 5.018235 2.0345 BFGS: 303 15:57:24 4.984546 2.0174 BFGS: 304 15:57:24 4.951254 2.0006 BFGS: 305 15:57:24 4.918355 1.9840 BFGS: 306 15:57:24 4.885843 1.9677 BFGS: 307 15:57:24 4.853716 1.9515 BFGS: 308 15:57:24 4.821969 1.9356 BFGS: 309 15:57:24 4.790599 1.9199 BFGS: 310 15:57:24 4.759601 1.9044 BFGS: 311 15:57:24 4.728971 1.8891 BFGS: 312 15:57:24 4.698673 1.8741 BFGS: 313 15:57:24 4.668642 1.8592 BFGS: 314 15:57:24 4.638875 1.8446 BFGS: 315 15:57:24 4.609370 1.8301 BFGS: 316 15:57:24 4.580122 1.8159 BFGS: 317 15:57:24 4.551129 1.8019 BFGS: 318 15:57:24 4.522388 1.7880 BFGS: 319 15:57:24 4.493897 1.7744 BFGS: 320 15:57:24 4.465652 1.7610 BFGS: 321 15:57:24 4.437650 1.7477 BFGS: 322 15:57:24 4.409890 1.7346 BFGS: 323 15:57:24 4.382367 1.7217 BFGS: 324 15:57:24 4.355080 1.7090 BFGS: 325 15:57:24 4.328026 1.6965 BFGS: 326 15:57:24 4.301202 1.6841 BFGS: 327 15:57:24 4.274606 1.6719 BFGS: 328 15:57:25 4.248235 1.6599 BFGS: 329 15:57:25 4.222087 1.6480 BFGS: 330 15:57:25 4.196159 1.6363 BFGS: 331 15:57:25 4.170450 1.6248 BFGS: 332 15:57:25 4.144956 1.6133 BFGS: 333 15:57:25 4.119676 1.6021 BFGS: 334 15:57:25 4.094606 1.5910 BFGS: 335 15:57:25 4.069746 1.5800 BFGS: 336 15:57:25 4.045093 1.5692 BFGS: 337 15:57:25 4.020644 1.5585 BFGS: 338 15:57:25 3.996397 1.5480 BFGS: 339 15:57:25 3.972351 1.5376 BFGS: 340 15:57:25 3.948503 1.5273 BFGS: 341 15:57:25 3.924852 1.5172 BFGS: 342 15:57:25 3.901395 1.5072 BFGS: 343 15:57:25 3.878130 1.4973 BFGS: 344 15:57:25 3.855056 1.4876 BFGS: 345 15:57:25 3.832171 1.4779 BFGS: 346 15:57:25 3.809472 1.4684 BFGS: 347 15:57:25 3.786957 1.4590 BFGS: 348 15:57:25 3.764626 1.4497 BFGS: 349 15:57:25 3.742476 1.4406 BFGS: 350 15:57:25 3.720506 1.4315 BFGS: 351 15:57:25 3.698713 1.4226 BFGS: 352 15:57:25 3.677097 1.4137 BFGS: 353 15:57:25 3.655654 1.4050 BFGS: 354 15:57:25 3.634385 1.3964 BFGS: 355 15:57:25 3.613286 1.3878 BFGS: 356 15:57:25 3.592357 1.3794 BFGS: 357 15:57:25 3.571596 1.3711 BFGS: 358 15:57:25 3.551001 1.3629 BFGS: 359 15:57:25 3.530571 1.3547 BFGS: 360 15:57:25 3.510304 1.3467 BFGS: 361 15:57:25 3.490199 1.3387 BFGS: 362 15:57:25 3.470254 1.3309 BFGS: 363 15:57:25 3.450468 1.3231 BFGS: 364 15:57:25 3.430840 1.3154 BFGS: 365 15:57:25 3.411367 1.3079 BFGS: 366 15:57:25 3.392049 1.3004 BFGS: 367 15:57:25 3.372885 1.2929 BFGS: 368 15:57:25 3.353872 1.2856 BFGS: 369 15:57:25 3.335010 1.2783 BFGS: 370 15:57:25 3.316297 1.2712 BFGS: 371 15:57:25 3.297732 1.2641 BFGS: 372 15:57:25 3.279314 1.2570 BFGS: 373 15:57:25 3.261041 1.2501 BFGS: 374 15:57:25 3.242912 1.2432 BFGS: 375 15:57:25 3.224927 1.2364 BFGS: 376 15:57:25 3.207083 1.2297 BFGS: 377 15:57:25 3.189379 1.2231 BFGS: 378 15:57:25 3.171816 1.2165 BFGS: 379 15:57:25 3.154390 1.2100 BFGS: 380 15:57:25 3.137101 1.2035 BFGS: 381 15:57:25 3.119949 1.1971 BFGS: 382 15:57:25 3.102931 1.1908 BFGS: 383 15:57:25 3.086048 1.1846 BFGS: 384 15:57:25 3.069297 1.1784 BFGS: 385 15:57:25 3.052677 1.1722 BFGS: 386 15:57:25 3.036188 1.1662 BFGS: 387 15:57:25 3.019829 1.1602 BFGS: 388 15:57:25 3.003598 1.1542 BFGS: 389 15:57:25 2.987495 1.1483 BFGS: 390 15:57:25 2.971519 1.1425 BFGS: 391 15:57:25 2.955667 1.1367 BFGS: 392 15:57:25 2.939941 1.1310 BFGS: 393 15:57:25 2.924338 1.1253 BFGS: 394 15:57:25 2.908858 1.1197 BFGS: 395 15:57:25 2.893500 1.1142 BFGS: 396 15:57:25 2.878262 1.1087 BFGS: 397 15:57:25 2.863144 1.1032 BFGS: 398 15:57:25 2.848146 1.0978 BFGS: 399 15:57:25 2.833265 1.0925 BFGS: 400 15:57:25 2.818502 1.0872 BFGS: 401 15:57:25 2.803856 1.0819 BFGS: 402 15:57:25 2.789324 1.0767 BFGS: 403 15:57:25 2.774908 1.0716 BFGS: 404 15:57:25 2.760605 1.0664 BFGS: 405 15:57:25 2.746416 1.0614 BFGS: 406 15:57:25 2.732339 1.0563 BFGS: 407 15:57:25 2.718373 1.0514 BFGS: 408 15:57:25 2.704518 1.0464 BFGS: 409 15:57:25 2.690773 1.0415 BFGS: 410 15:57:25 2.677137 1.0367 BFGS: 411 15:57:25 2.663609 1.0319 BFGS: 412 15:57:25 2.650189 1.0271 BFGS: 413 15:57:25 2.636875 1.0224 BFGS: 414 15:57:25 2.623668 1.0177 BFGS: 415 15:57:25 2.610567 1.0130 BFGS: 416 15:57:25 2.597570 1.0084 BFGS: 417 15:57:25 2.584677 1.0038 BFGS: 418 15:57:25 2.571887 0.9993 BFGS: 419 15:57:25 2.559200 0.9948 BFGS: 420 15:57:25 2.546609 0.9900 BFGS: 421 15:57:25 2.534082 0.9851 BFGS: 422 15:57:25 2.521618 0.9801 BFGS: 423 15:57:25 2.509214 0.9752 BFGS: 424 15:57:25 2.496872 0.9704 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0.381705 0.2430 BFGS: 739 15:57:27 0.378567 0.2417 BFGS: 740 15:57:27 0.375444 0.2405 BFGS: 741 15:57:27 0.372338 0.2393 BFGS: 742 15:57:27 0.369246 0.2381 BFGS: 743 15:57:27 0.366171 0.2368 BFGS: 744 15:57:27 0.363111 0.2356 BFGS: 745 15:57:27 0.360066 0.2344 BFGS: 746 15:57:27 0.357037 0.2332 BFGS: 747 15:57:27 0.354024 0.2320 BFGS: 748 15:57:27 0.351026 0.2308 BFGS: 749 15:57:27 0.348043 0.2296 BFGS: 750 15:57:27 0.345075 0.2284 BFGS: 751 15:57:27 0.342123 0.2272 BFGS: 752 15:57:27 0.339187 0.2260 BFGS: 753 15:57:27 0.336265 0.2249 BFGS: 754 15:57:27 0.333359 0.2237 BFGS: 755 15:57:27 0.330467 0.2225 BFGS: 756 15:57:27 0.327591 0.2213 BFGS: 757 15:57:27 0.324730 0.2201 BFGS: 758 15:57:27 0.321884 0.2190 BFGS: 759 15:57:27 0.319053 0.2178 BFGS: 760 15:57:27 0.316237 0.2167 BFGS: 761 15:57:27 0.313436 0.2155 BFGS: 762 15:57:27 0.310649 0.2143 BFGS: 763 15:57:27 0.307878 0.2132 BFGS: 764 15:57:27 0.305121 0.2120 BFGS: 765 15:57:27 0.302379 0.2109 BFGS: 766 15:57:27 0.299652 0.2097 BFGS: 767 15:57:27 0.296939 0.2086 BFGS: 768 15:57:27 0.294242 0.2075 BFGS: 769 15:57:27 0.291558 0.2063 BFGS: 770 15:57:27 0.288890 0.2052 BFGS: 771 15:57:27 0.286235 0.2041 BFGS: 772 15:57:27 0.283596 0.2029 BFGS: 773 15:57:27 0.280971 0.2018 BFGS: 774 15:57:27 0.278360 0.2007 BFGS: 775 15:57:27 0.275763 0.1996 BFGS: 776 15:57:27 0.273181 0.1985 BFGS: 777 15:57:27 0.270614 0.1974 BFGS: 778 15:57:27 0.268060 0.1962 BFGS: 779 15:57:27 0.265521 0.1951 BFGS: 780 15:57:27 0.262996 0.1940 BFGS: 781 15:57:27 0.260485 0.1929 BFGS: 782 15:57:27 0.257989 0.1918 BFGS: 783 15:57:27 0.255506 0.1907 BFGS: 784 15:57:27 0.253038 0.1897 BFGS: 785 15:57:27 0.250583 0.1886 BFGS: 786 15:57:27 0.248143 0.1875 BFGS: 787 15:57:27 0.245716 0.1864 BFGS: 788 15:57:27 0.243304 0.1853 BFGS: 789 15:57:27 0.240905 0.1842 BFGS: 790 15:57:27 0.238520 0.1832 BFGS: 791 15:57:27 0.236149 0.1821 BFGS: 792 15:57:27 0.233792 0.1810 BFGS: 793 15:57:27 0.231449 0.1800 BFGS: 794 15:57:27 0.229119 0.1789 BFGS: 795 15:57:27 0.226803 0.1778 BFGS: 796 15:57:27 0.224501 0.1768 BFGS: 797 15:57:27 0.222212 0.1757 BFGS: 798 15:57:27 0.219937 0.1747 BFGS: 799 15:57:27 0.217675 0.1736 BFGS: 800 15:57:27 0.215427 0.1726 BFGS: 801 15:57:27 0.213193 0.1715 BFGS: 802 15:57:27 0.210972 0.1705 BFGS: 803 15:57:27 0.208764 0.1694 BFGS: 804 15:57:27 0.206570 0.1684 BFGS: 805 15:57:27 0.204389 0.1674 BFGS: 806 15:57:27 0.202222 0.1663 BFGS: 807 15:57:27 0.200067 0.1653 BFGS: 808 15:57:27 0.197926 0.1643 BFGS: 809 15:57:27 0.195799 0.1632 BFGS: 810 15:57:27 0.193684 0.1622 BFGS: 811 15:57:27 0.191583 0.1612 BFGS: 812 15:57:27 0.189495 0.1602 BFGS: 813 15:57:27 0.187420 0.1592 BFGS: 814 15:57:27 0.185358 0.1582 BFGS: 815 15:57:27 0.183309 0.1572 BFGS: 816 15:57:27 0.181273 0.1561 BFGS: 817 15:57:27 0.179250 0.1551 BFGS: 818 15:57:27 0.177240 0.1541 BFGS: 819 15:57:27 0.175243 0.1531 BFGS: 820 15:57:27 0.173258 0.1521 BFGS: 821 15:57:27 0.171287 0.1511 BFGS: 822 15:57:27 0.169329 0.1502 BFGS: 823 15:57:27 0.167383 0.1492 BFGS: 824 15:57:27 0.165450 0.1482 BFGS: 825 15:57:27 0.163530 0.1472 BFGS: 826 15:57:27 0.161622 0.1462 BFGS: 827 15:57:27 0.159728 0.1452 BFGS: 828 15:57:27 0.157846 0.1442 BFGS: 829 15:57:27 0.155976 0.1433 BFGS: 830 15:57:27 0.154119 0.1423 BFGS: 831 15:57:27 0.152275 0.1413 BFGS: 832 15:57:27 0.150443 0.1404 BFGS: 833 15:57:27 0.148624 0.1394 BFGS: 834 15:57:27 0.146817 0.1384 BFGS: 835 15:57:27 0.145023 0.1375 BFGS: 836 15:57:27 0.143241 0.1365 BFGS: 837 15:57:27 0.141471 0.1356 BFGS: 838 15:57:28 0.139714 0.1346 BFGS: 839 15:57:28 0.137969 0.1336 BFGS: 840 15:57:28 0.136236 0.1327 BFGS: 841 15:57:28 0.134516 0.1317 BFGS: 842 15:57:28 0.132808 0.1308 BFGS: 843 15:57:28 0.131112 0.1299 BFGS: 844 15:57:28 0.129429 0.1289 BFGS: 845 15:57:28 0.127757 0.1280 BFGS: 846 15:57:28 0.126098 0.1270 BFGS: 847 15:57:28 0.124451 0.1261 BFGS: 848 15:57:28 0.122816 0.1252 BFGS: 849 15:57:28 0.121193 0.1242 BFGS: 850 15:57:28 0.119582 0.1233 BFGS: 851 15:57:28 0.117982 0.1224 BFGS: 852 15:57:28 0.116395 0.1215 BFGS: 853 15:57:28 0.114820 0.1205 BFGS: 854 15:57:28 0.113257 0.1196 BFGS: 855 15:57:28 0.111706 0.1187 BFGS: 856 15:57:28 0.110166 0.1178 BFGS: 857 15:57:28 0.108639 0.1169 BFGS: 858 15:57:28 0.107123 0.1160 BFGS: 859 15:57:28 0.105619 0.1151 BFGS: 860 15:57:28 0.104127 0.1141 BFGS: 861 15:57:28 0.102646 0.1132 BFGS: 862 15:57:28 0.101177 0.1123 BFGS: 863 15:57:28 0.099720 0.1114 BFGS: 864 15:57:28 0.098275 0.1105 BFGS: 865 15:57:28 0.096841 0.1096 BFGS: 866 15:57:28 0.095418 0.1088 BFGS: 867 15:57:28 0.094008 0.1079 BFGS: 868 15:57:28 0.092609 0.1070 BFGS: 869 15:57:28 0.091221 0.1061 BFGS: 870 15:57:28 0.089845 0.1052 BFGS: 871 15:57:28 0.088480 0.1043 BFGS: 872 15:57:28 0.087127 0.1034 BFGS: 873 15:57:28 0.085785 0.1026 BFGS: 874 15:57:28 0.084455 0.1017 BFGS: 875 15:57:28 0.083136 0.1008 BFGS: 876 15:57:28 0.081828 0.0999 BFGS: 877 15:57:28 0.080532 0.0991 BFGS: 878 15:57:28 0.079247 0.0982 BFGS: 879 15:57:28 0.077973 0.0973 BFGS: 880 15:57:28 0.076710 0.0964 BFGS: 881 15:57:28 0.075459 0.0956 BFGS: 882 15:57:28 0.074219 0.0947 BFGS: 883 15:57:28 0.072990 0.0939 BFGS: 884 15:57:28 0.071772 0.0930 BFGS: 885 15:57:28 0.070565 0.0921 BFGS: 886 15:57:28 0.069370 0.0913 BFGS: 887 15:57:28 0.068185 0.0904 BFGS: 888 15:57:28 0.067012 0.0896 BFGS: 889 15:57:28 0.065849 0.0887 BFGS: 890 15:57:28 0.064698 0.0879 BFGS: 891 15:57:28 0.063557 0.0871 BFGS: 892 15:57:28 0.062428 0.0862 BFGS: 893 15:57:28 0.061309 0.0854 BFGS: 894 15:57:28 0.060202 0.0845 BFGS: 895 15:57:28 0.059105 0.0837 BFGS: 896 15:57:28 0.058019 0.0829 BFGS: 897 15:57:28 0.056944 0.0820 BFGS: 898 15:57:28 0.055880 0.0812 BFGS: 899 15:57:28 0.054826 0.0804 BFGS: 900 15:57:28 0.053783 0.0795 BFGS: 901 15:57:28 0.052751 0.0787 BFGS: 902 15:57:28 0.051730 0.0779 BFGS: 903 15:57:28 0.050720 0.0771 BFGS: 904 15:57:28 0.049720 0.0762 BFGS: 905 15:57:28 0.048731 0.0754 BFGS: 906 15:57:28 0.047752 0.0746 BFGS: 907 15:57:28 0.046784 0.0738 BFGS: 908 15:57:28 0.045827 0.0730 BFGS: 909 15:57:28 0.044880 0.0722 BFGS: 910 15:57:28 0.043944 0.0714 BFGS: 911 15:57:28 0.043018 0.0705 BFGS: 912 15:57:28 0.042103 0.0697 BFGS: 913 15:57:28 0.041198 0.0689 BFGS: 914 15:57:28 0.040304 0.0681 BFGS: 915 15:57:28 0.039420 0.0673 BFGS: 916 15:57:28 0.038546 0.0665 BFGS: 917 15:57:28 0.037683 0.0657 BFGS: 918 15:57:28 0.036830 0.0649 BFGS: 919 15:57:28 0.035988 0.0641 BFGS: 920 15:57:28 0.035156 0.0634 BFGS: 921 15:57:28 0.034334 0.0626 BFGS: 922 15:57:28 0.033523 0.0618 BFGS: 923 15:57:28 0.032722 0.0610 BFGS: 924 15:57:28 0.031931 0.0602 BFGS: 925 15:57:28 0.031150 0.0594 BFGS: 926 15:57:28 0.030379 0.0586 BFGS: 927 15:57:28 0.029619 0.0579 BFGS: 928 15:57:28 0.028869 0.0571 BFGS: 929 15:57:28 0.028129 0.0563 BFGS: 930 15:57:28 0.027399 0.0555 BFGS: 931 15:57:28 0.026679 0.0547 BFGS: 932 15:57:28 0.025969 0.0540 BFGS: 933 15:57:28 0.025269 0.0532 BFGS: 934 15:57:28 0.024579 0.0524 BFGS: 935 15:57:28 0.023899 0.0517 BFGS: 936 15:57:28 0.023230 0.0509 BFGS: 937 15:57:28 0.022570 0.0501 BFGS: 938 15:57:28 0.021920 0.0494 BFGS: 939 15:57:28 0.021280 0.0486 BFGS: 940 15:57:28 0.020650 0.0479 BFGS: 941 15:57:28 0.020030 0.0471 BFGS: 942 15:57:28 0.019420 0.0463 BFGS: 943 15:57:28 0.018819 0.0456 BFGS: 944 15:57:28 0.018229 0.0448 BFGS: 945 15:57:28 0.017648 0.0441 BFGS: 946 15:57:28 0.017077 0.0433 BFGS: 947 15:57:28 0.016516 0.0426 BFGS: 948 15:57:28 0.015964 0.0418 BFGS: 949 15:57:28 0.015422 0.0411 BFGS: 950 15:57:28 0.014890 0.0403 BFGS: 951 15:57:28 0.014368 0.0396 BFGS: 952 15:57:28 0.013855 0.0389 BFGS: 953 15:57:28 0.013352 0.0381 BFGS: 954 15:57:28 0.012859 0.0374 BFGS: 955 15:57:28 0.012375 0.0367 BFGS: 956 15:57:28 0.011901 0.0359 BFGS: 957 15:57:28 0.011436 0.0352 BFGS: 958 15:57:28 0.010981 0.0345 BFGS: 959 15:57:28 0.010535 0.0337 BFGS: 960 15:57:28 0.010099 0.0330 BFGS: 961 15:57:28 0.009673 0.0323 BFGS: 962 15:57:28 0.009256 0.0315 BFGS: 963 15:57:28 0.008848 0.0308 BFGS: 964 15:57:28 0.008450 0.0301 BFGS: 965 15:57:28 0.008061 0.0294 BFGS: 966 15:57:28 0.007682 0.0287 BFGS: 967 15:57:28 0.007312 0.0279 BFGS: 968 15:57:28 0.006951 0.0272 BFGS: 969 15:57:28 0.006600 0.0265 BFGS: 970 15:57:28 0.006258 0.0258 BFGS: 971 15:57:28 0.005925 0.0251 BFGS: 972 15:57:28 0.005602 0.0244 BFGS: 973 15:57:28 0.005288 0.0237 BFGS: 974 15:57:28 0.004983 0.0230 BFGS: 975 15:57:28 0.004687 0.0222 BFGS: 976 15:57:28 0.004401 0.0215 BFGS: 977 15:57:28 0.004124 0.0208 BFGS: 978 15:57:28 0.003856 0.0201 BFGS: 979 15:57:28 0.003597 0.0194 BFGS: 980 15:57:28 0.003347 0.0187 BFGS: 981 15:57:28 0.003107 0.0180 BFGS: 982 15:57:28 0.002876 0.0173 BFGS: 983 15:57:28 0.002653 0.0166 BFGS: 984 15:57:28 0.002440 0.0160 BFGS: 985 15:57:28 0.002236 0.0153 BFGS: 986 15:57:28 0.002041 0.0146 BFGS: 987 15:57:28 0.001855 0.0139 BFGS: 988 15:57:28 0.001677 0.0132 BFGS: 989 15:57:28 0.001509 0.0125 BFGS: 990 15:57:28 0.001350 0.0118 BFGS: 991 15:57:28 0.001200 0.0111 BFGS: 992 15:57:28 0.001059 0.0105 BFGS: 993 15:57:28 0.000926 0.0098 BFGS: 994 15:57:28 0.000803 0.0091 BFGS: 995 15:57:28 0.000688 0.0084 BFGS: 996 15:57:28 0.000583 0.0077 BFGS: 997 15:57:28 0.000486 0.0071 BFGS: 998 15:57:28 0.000398 0.0064 BFGS: 999 15:57:28 0.000319 0.0057 BFGS: 1000 15:57:28 0.000249 0.0050 BFGS: 1001 15:57:28 0.000187 0.0044 BFGS: 1002 15:57:28 0.000134 0.0037 BFGS: 1003 15:57:28 0.000090 0.0030 BFGS: 1004 15:57:28 0.000055 0.0024 BFGS: 1005 15:57:28 0.000028 0.0017 BFGS: 1006 15:57:28 0.000011 0.0010 BFGS: 1007 15:57:28 0.000001 0.0004 BFGS: 1008 15:57:28 0.000000 0.0000 BFGS: 1009 15:57:29 0.000000 0.0000 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 15:57:29 623.570346 951.8470 BFGS: 1 15:57:29 400.918418 489.3135 BFGS: 2 15:57:29 388.431976 472.0976 BFGS: 3 15:57:29 365.240280 435.0363 BFGS: 4 15:57:29 348.173547 408.9615 BFGS: 5 15:57:29 334.137152 388.1159 BFGS: 6 15:57:29 321.932003 370.3812 BFGS: 7 15:57:29 310.964144 354.7142 BFGS: 8 15:57:29 300.896311 340.5225 BFGS: 9 15:57:29 291.531352 327.4789 BFGS: 10 15:57:29 282.773673 315.4238 BFGS: 11 15:57:29 274.535884 304.1996 BFGS: 12 15:57:29 266.729742 293.6486 BFGS: 13 15:57:29 259.291182 283.6655 BFGS: 14 15:57:29 252.230186 274.2683 BFGS: 15 15:57:29 245.536340 265.4560 BFGS: 16 15:57:29 239.178393 257.1709 BFGS: 17 15:57:29 233.129541 249.3652 BFGS: 18 15:57:29 227.353920 241.9747 BFGS: 19 15:57:29 221.819697 234.9453 BFGS: 20 15:57:29 216.500677 228.2360 BFGS: 21 15:57:29 211.390115 221.8419 BFGS: 22 15:57:29 206.476277 215.7407 BFGS: 23 15:57:29 201.740658 209.8987 BFGS: 24 15:57:29 197.167875 204.2889 BFGS: 25 15:57:29 192.744960 198.8895 BFGS: 26 15:57:29 188.460855 193.6821 BFGS: 27 15:57:29 184.306031 188.6511 BFGS: 28 15:57:29 180.272148 183.7828 BFGS: 29 15:57:29 176.357451 179.0767 BFGS: 30 15:57:29 172.554606 174.5207 BFGS: 31 15:57:29 168.857156 170.1043 BFGS: 32 15:57:29 165.259378 165.8182 BFGS: 33 15:57:29 161.756164 161.6545 BFGS: 34 15:57:29 158.341842 157.6058 BFGS: 35 15:57:29 155.026474 153.6944 BFGS: 36 15:57:29 151.804287 149.9092 BFGS: 37 15:57:29 148.669984 146.2412 BFGS: 38 15:57:29 145.619366 142.6869 BFGS: 39 15:57:29 142.648216 139.2384 BFGS: 40 15:57:29 139.752706 135.8886 BFGS: 41 15:57:29 136.929382 132.6314 BFGS: 42 15:57:29 134.175110 129.4614 BFGS: 43 15:57:29 131.486861 126.3713 BFGS: 44 15:57:29 128.864618 123.3654 BFGS: 45 15:57:29 126.309997 120.4507 BFGS: 46 15:57:29 123.819832 117.6210 BFGS: 47 15:57:29 121.391258 114.8709 BFGS: 48 15:57:30 119.021661 112.1957 BFGS: 49 15:57:30 116.708649 109.5914 BFGS: 50 15:57:30 114.450018 107.0543 BFGS: 51 15:57:30 112.243738 104.5811 BFGS: 52 15:57:30 110.087924 102.1689 BFGS: 53 15:57:30 107.980828 99.8149 BFGS: 54 15:57:30 105.920639 97.5173 BFGS: 55 15:57:30 103.907891 95.2782 BFGS: 56 15:57:30 101.942851 93.0975 BFGS: 57 15:57:30 100.023759 90.9735 BFGS: 58 15:57:30 98.152536 88.9099 BFGS: 59 15:57:30 96.327201 86.9035 BFGS: 60 15:57:30 94.545925 84.9514 BFGS: 61 15:57:30 92.806920 83.0529 BFGS: 62 15:57:30 91.109045 81.2072 BFGS: 63 15:57:30 89.451434 79.4119 BFGS: 64 15:57:30 87.832575 77.6645 BFGS: 65 15:57:30 86.251062 75.9627 BFGS: 66 15:57:30 84.705580 74.3044 BFGS: 67 15:57:30 83.194901 72.6877 BFGS: 68 15:57:30 81.717874 71.1108 BFGS: 69 15:57:30 80.273418 69.5720 BFGS: 70 15:57:30 78.860517 68.0699 BFGS: 71 15:57:30 77.478210 66.6029 BFGS: 72 15:57:30 76.125595 65.1699 BFGS: 73 15:57:30 74.801816 63.7694 BFGS: 74 15:57:30 73.506062 62.4005 BFGS: 75 15:57:30 72.237566 61.0618 BFGS: 76 15:57:30 70.995599 59.7525 BFGS: 77 15:57:30 69.779467 58.4716 BFGS: 78 15:57:30 68.588510 57.2180 BFGS: 79 15:57:30 67.422101 55.9910 BFGS: 80 15:57:30 66.279543 54.7902 BFGS: 81 15:57:30 65.160577 53.6151 BFGS: 82 15:57:30 64.065649 52.4679 BFGS: 83 15:57:30 62.994070 51.3477 BFGS: 84 15:57:30 61.944465 50.2539 BFGS: 85 15:57:30 60.919228 49.1923 BFGS: 86 15:57:30 59.917362 48.1619 BFGS: 87 15:57:30 58.937983 47.1615 BFGS: 88 15:57:30 57.980300 46.1897 BFGS: 89 15:57:30 57.043571 45.2451 BFGS: 90 15:57:30 56.127098 44.3263 BFGS: 91 15:57:30 55.230223 43.4323 BFGS: 92 15:57:30 54.352322 42.5620 BFGS: 93 15:57:30 53.492807 41.7142 BFGS: 94 15:57:30 52.651121 40.8882 BFGS: 95 15:57:30 51.826733 40.0830 BFGS: 96 15:57:30 51.019141 39.2979 BFGS: 97 15:57:30 50.227867 38.5319 BFGS: 98 15:57:30 49.452454 37.7845 BFGS: 99 15:57:30 48.692470 37.0549 BFGS: 100 15:57:30 47.947477 36.3421 BFGS: 101 15:57:30 47.216911 35.6450 BFGS: 102 15:57:30 46.500887 34.9655 BFGS: 103 15:57:30 45.798986 34.3028 BFGS: 104 15:57:30 45.110733 33.6578 BFGS: 105 15:57:30 44.435787 33.0289 BFGS: 106 15:57:30 43.773786 32.4155 BFGS: 107 15:57:30 43.124378 31.8169 BFGS: 108 15:57:30 42.487225 31.2326 BFGS: 109 15:57:30 41.862001 30.6622 BFGS: 110 15:57:30 41.248399 30.1051 BFGS: 111 15:57:30 40.646120 29.5608 BFGS: 112 15:57:30 40.054880 29.0290 BFGS: 113 15:57:30 39.474407 28.5093 BFGS: 114 15:57:30 38.904438 28.0012 BFGS: 115 15:57:30 38.344721 27.5043 BFGS: 116 15:57:30 37.795013 27.0184 BFGS: 117 15:57:30 37.255083 26.5431 BFGS: 118 15:57:30 36.724704 26.0781 BFGS: 119 15:57:30 36.203662 25.6229 BFGS: 120 15:57:30 35.691747 25.1775 BFGS: 121 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15:57:34 0.202841 0.1688 BFGS: 830 15:57:34 0.200734 0.1678 BFGS: 831 15:57:34 0.198640 0.1668 BFGS: 832 15:57:34 0.196559 0.1657 BFGS: 833 15:57:34 0.194490 0.1647 BFGS: 834 15:57:34 0.192434 0.1637 BFGS: 835 15:57:34 0.190390 0.1627 BFGS: 836 15:57:34 0.188359 0.1617 BFGS: 837 15:57:34 0.186341 0.1607 BFGS: 838 15:57:34 0.184335 0.1597 BFGS: 839 15:57:34 0.182341 0.1587 BFGS: 840 15:57:34 0.180359 0.1577 BFGS: 841 15:57:34 0.178390 0.1567 BFGS: 842 15:57:34 0.176434 0.1557 BFGS: 843 15:57:34 0.174489 0.1547 BFGS: 844 15:57:34 0.172557 0.1538 BFGS: 845 15:57:34 0.170637 0.1528 BFGS: 846 15:57:34 0.168730 0.1518 BFGS: 847 15:57:34 0.166834 0.1508 BFGS: 848 15:57:34 0.164951 0.1498 BFGS: 849 15:57:34 0.163080 0.1489 BFGS: 850 15:57:34 0.161221 0.1479 BFGS: 851 15:57:34 0.159374 0.1469 BFGS: 852 15:57:34 0.157539 0.1460 BFGS: 853 15:57:34 0.155716 0.1450 BFGS: 854 15:57:34 0.153905 0.1440 BFGS: 855 15:57:34 0.152106 0.1431 BFGS: 856 15:57:34 0.150319 0.1421 BFGS: 857 15:57:34 0.148544 0.1412 BFGS: 858 15:57:34 0.146781 0.1402 BFGS: 859 15:57:34 0.145029 0.1393 BFGS: 860 15:57:34 0.143290 0.1383 BFGS: 861 15:57:34 0.141562 0.1374 BFGS: 862 15:57:34 0.139846 0.1364 BFGS: 863 15:57:34 0.138142 0.1355 BFGS: 864 15:57:34 0.136449 0.1345 BFGS: 865 15:57:34 0.134769 0.1336 BFGS: 866 15:57:34 0.133100 0.1327 BFGS: 867 15:57:34 0.131442 0.1317 BFGS: 868 15:57:34 0.129796 0.1308 BFGS: 869 15:57:34 0.128162 0.1299 BFGS: 870 15:57:34 0.126539 0.1289 BFGS: 871 15:57:34 0.124928 0.1280 BFGS: 872 15:57:34 0.123329 0.1271 BFGS: 873 15:57:34 0.121741 0.1262 BFGS: 874 15:57:34 0.120164 0.1252 BFGS: 875 15:57:34 0.118599 0.1243 BFGS: 876 15:57:34 0.117045 0.1234 BFGS: 877 15:57:34 0.115503 0.1225 BFGS: 878 15:57:34 0.113972 0.1216 BFGS: 879 15:57:34 0.112452 0.1207 BFGS: 880 15:57:34 0.110944 0.1198 BFGS: 881 15:57:34 0.109447 0.1189 BFGS: 882 15:57:34 0.107961 0.1180 BFGS: 883 15:57:34 0.106486 0.1171 BFGS: 884 15:57:34 0.105023 0.1162 BFGS: 885 15:57:34 0.103571 0.1153 BFGS: 886 15:57:34 0.102130 0.1144 BFGS: 887 15:57:34 0.100700 0.1135 BFGS: 888 15:57:34 0.099281 0.1126 BFGS: 889 15:57:34 0.097874 0.1117 BFGS: 890 15:57:34 0.096477 0.1108 BFGS: 891 15:57:34 0.095092 0.1100 BFGS: 892 15:57:34 0.093717 0.1091 BFGS: 893 15:57:34 0.092354 0.1082 BFGS: 894 15:57:34 0.091001 0.1073 BFGS: 895 15:57:34 0.089660 0.1064 BFGS: 896 15:57:34 0.088329 0.1056 BFGS: 897 15:57:34 0.087009 0.1047 BFGS: 898 15:57:34 0.085700 0.1038 BFGS: 899 15:57:34 0.084402 0.1030 BFGS: 900 15:57:34 0.083115 0.1021 BFGS: 901 15:57:34 0.081839 0.1012 BFGS: 902 15:57:34 0.080573 0.1004 BFGS: 903 15:57:34 0.079318 0.0995 BFGS: 904 15:57:35 0.078074 0.0986 BFGS: 905 15:57:35 0.076841 0.0978 BFGS: 906 15:57:35 0.075618 0.0969 BFGS: 907 15:57:35 0.074406 0.0961 BFGS: 908 15:57:35 0.073205 0.0952 BFGS: 909 15:57:35 0.072014 0.0944 BFGS: 910 15:57:35 0.070834 0.0935 BFGS: 911 15:57:35 0.069665 0.0927 BFGS: 912 15:57:35 0.068506 0.0918 BFGS: 913 15:57:35 0.067357 0.0910 BFGS: 914 15:57:35 0.066219 0.0902 BFGS: 915 15:57:35 0.065092 0.0893 BFGS: 916 15:57:35 0.063975 0.0885 BFGS: 917 15:57:35 0.062868 0.0877 BFGS: 918 15:57:35 0.061772 0.0868 BFGS: 919 15:57:35 0.060687 0.0860 BFGS: 920 15:57:35 0.059611 0.0852 BFGS: 921 15:57:35 0.058546 0.0843 BFGS: 922 15:57:35 0.057492 0.0835 BFGS: 923 15:57:35 0.056447 0.0827 BFGS: 924 15:57:35 0.055413 0.0819 BFGS: 925 15:57:35 0.054390 0.0810 BFGS: 926 15:57:35 0.053376 0.0802 BFGS: 927 15:57:35 0.052373 0.0794 BFGS: 928 15:57:35 0.051380 0.0786 BFGS: 929 15:57:35 0.050397 0.0778 BFGS: 930 15:57:35 0.049424 0.0770 BFGS: 931 15:57:35 0.048462 0.0762 BFGS: 932 15:57:35 0.047509 0.0754 BFGS: 933 15:57:35 0.046567 0.0746 BFGS: 934 15:57:35 0.045635 0.0738 BFGS: 935 15:57:35 0.044712 0.0729 BFGS: 936 15:57:35 0.043800 0.0721 BFGS: 937 15:57:35 0.042898 0.0713 BFGS: 938 15:57:35 0.042006 0.0706 BFGS: 939 15:57:35 0.041124 0.0698 BFGS: 940 15:57:35 0.040252 0.0690 BFGS: 941 15:57:35 0.039389 0.0682 BFGS: 942 15:57:35 0.038537 0.0674 BFGS: 943 15:57:35 0.037695 0.0666 BFGS: 944 15:57:35 0.036862 0.0658 BFGS: 945 15:57:35 0.036039 0.0650 BFGS: 946 15:57:35 0.035226 0.0642 BFGS: 947 15:57:35 0.034423 0.0635 BFGS: 948 15:57:35 0.033630 0.0627 BFGS: 949 15:57:35 0.032847 0.0619 BFGS: 950 15:57:35 0.032073 0.0611 BFGS: 951 15:57:35 0.031309 0.0603 BFGS: 952 15:57:35 0.030555 0.0596 BFGS: 953 15:57:35 0.029810 0.0588 BFGS: 954 15:57:35 0.029075 0.0580 BFGS: 955 15:57:35 0.028350 0.0573 BFGS: 956 15:57:35 0.027634 0.0565 BFGS: 957 15:57:35 0.026928 0.0557 BFGS: 958 15:57:35 0.026232 0.0550 BFGS: 959 15:57:35 0.025545 0.0542 BFGS: 960 15:57:35 0.024868 0.0534 BFGS: 961 15:57:35 0.024200 0.0527 BFGS: 962 15:57:35 0.023542 0.0519 BFGS: 963 15:57:35 0.022893 0.0512 BFGS: 964 15:57:35 0.022254 0.0504 BFGS: 965 15:57:35 0.021624 0.0497 BFGS: 966 15:57:35 0.021004 0.0489 BFGS: 967 15:57:35 0.020393 0.0482 BFGS: 968 15:57:35 0.019792 0.0474 BFGS: 969 15:57:35 0.019200 0.0467 BFGS: 970 15:57:35 0.018617 0.0459 BFGS: 971 15:57:35 0.018044 0.0452 BFGS: 972 15:57:35 0.017480 0.0444 BFGS: 973 15:57:35 0.016925 0.0437 BFGS: 974 15:57:35 0.016380 0.0429 BFGS: 975 15:57:35 0.015844 0.0422 BFGS: 976 15:57:35 0.015317 0.0415 BFGS: 977 15:57:35 0.014799 0.0407 BFGS: 978 15:57:35 0.014291 0.0400 BFGS: 979 15:57:35 0.013792 0.0393 BFGS: 980 15:57:35 0.013302 0.0385 BFGS: 981 15:57:35 0.012821 0.0378 BFGS: 982 15:57:35 0.012349 0.0371 BFGS: 983 15:57:35 0.011887 0.0364 BFGS: 984 15:57:35 0.011434 0.0356 BFGS: 985 15:57:35 0.010989 0.0349 BFGS: 986 15:57:35 0.010554 0.0342 BFGS: 987 15:57:35 0.010128 0.0335 BFGS: 988 15:57:35 0.009711 0.0327 BFGS: 989 15:57:35 0.009303 0.0320 BFGS: 990 15:57:35 0.008904 0.0313 BFGS: 991 15:57:35 0.008514 0.0306 BFGS: 992 15:57:35 0.008133 0.0299 BFGS: 993 15:57:35 0.007761 0.0292 BFGS: 994 15:57:35 0.007397 0.0285 BFGS: 995 15:57:35 0.007043 0.0278 BFGS: 996 15:57:35 0.006698 0.0271 BFGS: 997 15:57:35 0.006361 0.0263 BFGS: 998 15:57:35 0.006034 0.0256 BFGS: 999 15:57:35 0.005715 0.0249 BFGS: 1000 15:57:35 0.005405 0.0242 BFGS: 1001 15:57:35 0.005104 0.0235 BFGS: 1002 15:57:35 0.004812 0.0228 BFGS: 1003 15:57:35 0.004529 0.0221 BFGS: 1004 15:57:35 0.004254 0.0214 BFGS: 1005 15:57:35 0.003988 0.0207 BFGS: 1006 15:57:35 0.003731 0.0201 BFGS: 1007 15:57:35 0.003482 0.0194 BFGS: 1008 15:57:35 0.003243 0.0187 BFGS: 1009 15:57:35 0.003012 0.0180 BFGS: 1010 15:57:35 0.002789 0.0173 BFGS: 1011 15:57:35 0.002576 0.0166 BFGS: 1012 15:57:35 0.002371 0.0159 BFGS: 1013 15:57:35 0.002174 0.0152 BFGS: 1014 15:57:35 0.001986 0.0146 BFGS: 1015 15:57:35 0.001807 0.0139 BFGS: 1016 15:57:35 0.001636 0.0132 BFGS: 1017 15:57:35 0.001474 0.0125 BFGS: 1018 15:57:35 0.001321 0.0118 BFGS: 1019 15:57:35 0.001176 0.0112 BFGS: 1020 15:57:35 0.001039 0.0105 BFGS: 1021 15:57:35 0.000911 0.0098 BFGS: 1022 15:57:35 0.000792 0.0091 BFGS: 1023 15:57:35 0.000681 0.0085 BFGS: 1024 15:57:35 0.000578 0.0078 BFGS: 1025 15:57:35 0.000484 0.0071 BFGS: 1026 15:57:35 0.000398 0.0065 BFGS: 1027 15:57:35 0.000321 0.0058 BFGS: 1028 15:57:35 0.000252 0.0051 BFGS: 1029 15:57:35 0.000191 0.0045 BFGS: 1030 15:57:35 0.000139 0.0038 BFGS: 1031 15:57:35 0.000095 0.0031 BFGS: 1032 15:57:35 0.000059 0.0025 BFGS: 1033 15:57:35 0.000032 0.0018 BFGS: 1034 15:57:35 0.000013 0.0012 BFGS: 1035 15:57:35 0.000003 0.0005 BFGS: 1036 15:57:35 0.000000 0.0000 BFGS: 1037 15:57:35 0.000000 0.0000 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