element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:12 411.275640 133.3683 BFGS: 1 17:01:13 284.476323 88.2660 BFGS: 2 17:01:13 239.860387 75.9978 BFGS: 3 17:01:13 211.106982 68.1491 BFGS: 4 17:01:13 186.370911 60.5709 BFGS: 5 17:01:13 165.957630 53.9375 BFGS: 6 17:01:13 148.136826 47.4367 BFGS: 7 17:01:13 132.536087 41.0906 BFGS: 8 17:01:13 120.874648 35.9055 BFGS: 9 17:01:13 112.138694 31.7710 BFGS: 10 17:01:13 105.250560 28.3850 BFGS: 11 17:01:13 99.465761 25.4921 BFGS: 12 17:01:14 94.343821 22.9240 BFGS: 13 17:01:14 89.661611 20.5916 BFGS: 14 17:01:14 85.324689 18.4589 BFGS: 15 17:01:14 81.301241 16.5164 BFGS: 16 17:01:14 77.582449 14.7626 BFGS: 17 17:01:14 74.162157 13.1945 BFGS: 18 17:01:14 71.028695 12.0046 BFGS: 19 17:01:15 68.164184 11.3308 BFGS: 20 17:01:15 65.547171 10.6957 BFGS: 21 17:01:15 63.154578 10.0953 BFGS: 22 17:01:15 60.963689 9.5258 BFGS: 23 17:01:15 58.953348 8.9841 BFGS: 24 17:01:15 57.104471 8.4679 BFGS: 25 17:01:16 55.400218 7.9750 BFGS: 26 17:01:16 53.825831 7.5041 BFGS: 27 17:01:16 52.368419 7.0539 BFGS: 28 17:01:16 51.016663 6.6235 BFGS: 29 17:01:16 49.760589 6.2125 BFGS: 30 17:01:16 48.591340 5.8204 BFGS: 31 17:01:16 47.500964 5.4467 BFGS: 32 17:01:16 46.482241 5.0913 BFGS: 33 17:01:16 45.528614 4.7535 BFGS: 34 17:01:17 44.633967 4.4333 BFGS: 35 17:01:17 43.792619 4.1312 BFGS: 36 17:01:17 42.999351 3.8998 BFGS: 37 17:01:17 42.249354 3.6822 BFGS: 38 17:01:17 41.538225 3.5273 BFGS: 39 17:01:17 40.861965 3.4673 BFGS: 40 17:01:17 40.216870 3.4089 BFGS: 41 17:01:17 39.599561 3.3511 BFGS: 42 17:01:17 39.007192 3.2937 BFGS: 43 17:01:17 38.437238 3.2370 BFGS: 44 17:01:17 37.887587 3.1809 BFGS: 45 17:01:18 37.356361 3.1253 BFGS: 46 17:01:18 36.841933 3.0702 BFGS: 47 17:01:18 36.342948 3.0154 BFGS: 48 17:01:18 35.858257 2.9611 BFGS: 49 17:01:18 35.386889 2.9074 BFGS: 50 17:01:18 34.927932 2.8549 BFGS: 51 17:01:18 34.480538 2.8032 BFGS: 52 17:01:19 34.044172 2.7523 BFGS: 53 17:01:19 33.618348 2.7021 BFGS: 54 17:01:19 33.202637 2.6526 BFGS: 55 17:01:19 32.796662 2.6040 BFGS: 56 17:01:19 32.400087 2.5561 BFGS: 57 17:01:19 32.012609 2.5092 BFGS: 58 17:01:19 31.633947 2.4632 BFGS: 59 17:01:19 31.263841 2.4181 BFGS: 60 17:01:19 30.902039 2.3740 BFGS: 61 17:01:19 30.548300 2.3308 BFGS: 62 17:01:19 30.202390 2.2887 BFGS: 63 17:01:19 29.864057 2.2480 BFGS: 64 17:01:20 29.533010 2.2086 BFGS: 65 17:01:20 29.208987 2.1702 BFGS: 66 17:01:20 28.891749 2.1327 BFGS: 67 17:01:20 28.581080 2.0962 BFGS: 68 17:01:20 28.276766 2.0606 BFGS: 69 17:01:20 27.978595 2.0260 BFGS: 70 17:01:20 27.686360 1.9922 BFGS: 71 17:01:20 27.399857 1.9594 BFGS: 72 17:01:20 27.118887 1.9359 BFGS: 73 17:01:20 26.843255 1.9152 BFGS: 74 17:01:21 26.572773 1.8947 BFGS: 75 17:01:21 26.307260 1.8746 BFGS: 76 17:01:21 26.046539 1.8548 BFGS: 77 17:01:21 25.790440 1.8354 BFGS: 78 17:01:21 25.538803 1.8162 BFGS: 79 17:01:21 25.291473 1.7974 BFGS: 80 17:01:21 25.048301 1.7787 BFGS: 81 17:01:21 24.809142 1.7603 BFGS: 82 17:01:21 24.573830 1.7421 BFGS: 83 17:01:21 24.342225 1.7241 BFGS: 84 17:01:21 24.114209 1.7063 BFGS: 85 17:01:21 23.889668 1.6886 BFGS: 86 17:01:21 23.668495 1.6712 BFGS: 87 17:01:22 23.450589 1.6539 BFGS: 88 17:01:22 23.235836 1.6370 BFGS: 89 17:01:22 23.024080 1.6204 BFGS: 90 17:01:22 22.815219 1.6040 BFGS: 91 17:01:22 22.609177 1.5877 BFGS: 92 17:01:22 22.405878 1.5717 BFGS: 93 17:01:22 22.205229 1.5559 BFGS: 94 17:01:22 22.007165 1.5403 BFGS: 95 17:01:22 21.811626 1.5248 BFGS: 96 17:01:22 21.618557 1.5094 BFGS: 97 17:01:23 21.427903 1.4942 BFGS: 98 17:01:23 21.239575 1.4795 BFGS: 99 17:01:23 21.053507 1.4649 BFGS: 100 17:01:23 20.869656 1.4503 BFGS: 101 17:01:23 20.687980 1.4359 BFGS: 102 17:01:23 20.508442 1.4215 BFGS: 103 17:01:23 20.331005 1.4073 BFGS: 104 17:01:23 20.155633 1.3932 BFGS: 105 17:01:24 19.982294 1.3791 BFGS: 106 17:01:24 19.810956 1.3652 BFGS: 107 17:01:24 19.641587 1.3513 BFGS: 108 17:01:24 19.474161 1.3376 BFGS: 109 17:01:24 19.308648 1.3239 BFGS: 110 17:01:24 19.145019 1.3104 BFGS: 111 17:01:24 18.983228 1.2970 BFGS: 112 17:01:24 18.823246 1.2837 BFGS: 113 17:01:24 18.665050 1.2704 BFGS: 114 17:01:24 18.508618 1.2573 BFGS: 115 17:01:25 18.353927 1.2443 BFGS: 116 17:01:25 18.200956 1.2313 BFGS: 117 17:01:25 18.049685 1.2185 BFGS: 118 17:01:25 17.900088 1.2058 BFGS: 119 17:01:25 17.752120 1.1934 BFGS: 120 17:01:25 17.605762 1.1811 BFGS: 121 17:01:25 17.460997 1.1690 BFGS: 122 17:01:25 17.317789 1.1572 BFGS: 123 17:01:26 17.176118 1.1455 BFGS: 124 17:01:26 17.035966 1.1339 BFGS: 125 17:01:26 16.897318 1.1224 BFGS: 126 17:01:26 16.760119 1.1112 BFGS: 127 17:01:26 16.624299 1.1001 BFGS: 128 17:01:26 16.489844 1.0892 BFGS: 129 17:01:27 16.356741 1.0784 BFGS: 130 17:01:27 16.224974 1.0678 BFGS: 131 17:01:27 16.094504 1.0574 BFGS: 132 17:01:27 15.965287 1.0471 BFGS: 133 17:01:27 15.837307 1.0370 BFGS: 134 17:01:27 15.710552 1.0269 BFGS: 135 17:01:28 15.585012 1.0169 BFGS: 136 17:01:28 15.460675 1.0070 BFGS: 137 17:01:28 15.337530 0.9972 BFGS: 138 17:01:28 15.215566 0.9875 BFGS: 139 17:01:28 15.094773 0.9778 BFGS: 140 17:01:28 14.975142 0.9683 BFGS: 141 17:01:28 14.856661 0.9588 BFGS: 142 17:01:28 14.739321 0.9494 BFGS: 143 17:01:28 14.623105 0.9403 BFGS: 144 17:01:28 14.507992 0.9315 BFGS: 145 17:01:29 14.393948 0.9227 BFGS: 146 17:01:29 14.280946 0.9141 BFGS: 147 17:01:29 14.168972 0.9055 BFGS: 148 17:01:29 14.057997 0.8972 BFGS: 149 17:01:29 13.947996 0.8889 BFGS: 150 17:01:29 13.838962 0.8807 BFGS: 151 17:01:30 13.730888 0.8726 BFGS: 152 17:01:30 13.623766 0.8658 BFGS: 153 17:01:30 13.517590 0.8592 BFGS: 154 17:01:30 13.412353 0.8527 BFGS: 155 17:01:30 13.308048 0.8462 BFGS: 156 17:01:30 13.204647 0.8399 BFGS: 157 17:01:30 13.102096 0.8337 BFGS: 158 17:01:31 13.000371 0.8275 BFGS: 159 17:01:31 12.899468 0.8214 BFGS: 160 17:01:31 12.799355 0.8155 BFGS: 161 17:01:31 12.700012 0.8096 BFGS: 162 17:01:31 12.601433 0.8038 BFGS: 163 17:01:31 12.503612 0.7980 BFGS: 164 17:01:32 12.406544 0.7922 BFGS: 165 17:01:32 12.310223 0.7865 BFGS: 166 17:01:32 12.214643 0.7808 BFGS: 167 17:01:32 12.119793 0.7754 BFGS: 168 17:01:32 12.025660 0.7701 BFGS: 169 17:01:32 11.932236 0.7649 BFGS: 170 17:01:33 11.839501 0.7599 BFGS: 171 17:01:33 11.747449 0.7550 BFGS: 172 17:01:33 11.656074 0.7501 BFGS: 173 17:01:33 11.565372 0.7452 BFGS: 174 17:01:33 11.475336 0.7403 BFGS: 175 17:01:34 11.385963 0.7355 BFGS: 176 17:01:34 11.297247 0.7307 BFGS: 177 17:01:34 11.209183 0.7259 BFGS: 178 17:01:34 11.121767 0.7212 BFGS: 179 17:01:34 11.034994 0.7165 BFGS: 180 17:01:34 10.948860 0.7119 BFGS: 181 17:01:34 10.863360 0.7073 BFGS: 182 17:01:34 10.778484 0.7029 BFGS: 183 17:01:34 10.694225 0.6985 BFGS: 184 17:01:35 10.610579 0.6941 BFGS: 185 17:01:35 10.527543 0.6898 BFGS: 186 17:01:35 10.445112 0.6855 BFGS: 187 17:01:35 10.363282 0.6812 BFGS: 188 17:01:35 10.282049 0.6769 BFGS: 189 17:01:35 10.201409 0.6727 BFGS: 190 17:01:35 10.121358 0.6685 BFGS: 191 17:01:35 10.041893 0.6643 BFGS: 192 17:01:35 9.963010 0.6602 BFGS: 193 17:01:35 9.884705 0.6561 BFGS: 194 17:01:35 9.806974 0.6520 BFGS: 195 17:01:35 9.729815 0.6479 BFGS: 196 17:01:35 9.653223 0.6439 BFGS: 197 17:01:35 9.577196 0.6399 BFGS: 198 17:01:36 9.501730 0.6359 BFGS: 199 17:01:36 9.426823 0.6319 BFGS: 200 17:01:36 9.352470 0.6280 BFGS: 201 17:01:36 9.278669 0.6241 BFGS: 202 17:01:36 9.205416 0.6202 BFGS: 203 17:01:36 9.132710 0.6163 BFGS: 204 17:01:36 9.060546 0.6125 BFGS: 205 17:01:36 8.988922 0.6086 BFGS: 206 17:01:36 8.917836 0.6048 BFGS: 207 17:01:36 8.847284 0.6010 BFGS: 208 17:01:36 8.777264 0.5973 BFGS: 209 17:01:36 8.707773 0.5935 BFGS: 210 17:01:37 8.638809 0.5898 BFGS: 211 17:01:37 8.570368 0.5861 BFGS: 212 17:01:37 8.502449 0.5824 BFGS: 213 17:01:37 8.435049 0.5788 BFGS: 214 17:01:37 8.368165 0.5751 BFGS: 215 17:01:37 8.301794 0.5715 BFGS: 216 17:01:37 8.235928 0.5679 BFGS: 217 17:01:37 8.170562 0.5644 BFGS: 218 17:01:37 8.105678 0.5609 BFGS: 219 17:01:37 8.041269 0.5575 BFGS: 220 17:01:37 7.977335 0.5541 BFGS: 221 17:01:38 7.913873 0.5507 BFGS: 222 17:01:38 7.850880 0.5473 BFGS: 223 17:01:38 7.788355 0.5439 BFGS: 224 17:01:38 7.726291 0.5407 BFGS: 225 17:01:38 7.664670 0.5377 BFGS: 226 17:01:38 7.603490 0.5347 BFGS: 227 17:01:38 7.542747 0.5317 BFGS: 228 17:01:38 7.482441 0.5287 BFGS: 229 17:01:38 7.422570 0.5257 BFGS: 230 17:01:38 7.363131 0.5227 BFGS: 231 17:01:38 7.304125 0.5197 BFGS: 232 17:01:38 7.245547 0.5168 BFGS: 233 17:01:38 7.187394 0.5139 BFGS: 234 17:01:39 7.129653 0.5110 BFGS: 235 17:01:39 7.072325 0.5081 BFGS: 236 17:01:39 7.015408 0.5052 BFGS: 237 17:01:39 6.958901 0.5023 BFGS: 238 17:01:39 6.902802 0.4995 BFGS: 239 17:01:39 6.847109 0.4966 BFGS: 240 17:01:39 6.791822 0.4938 BFGS: 241 17:01:39 6.736939 0.4909 BFGS: 242 17:01:39 6.682459 0.4881 BFGS: 243 17:01:39 6.628380 0.4853 BFGS: 244 17:01:39 6.574701 0.4825 BFGS: 245 17:01:39 6.521422 0.4797 BFGS: 246 17:01:40 6.468541 0.4768 BFGS: 247 17:01:40 6.416056 0.4741 BFGS: 248 17:01:40 6.363967 0.4713 BFGS: 249 17:01:40 6.312272 0.4685 BFGS: 250 17:01:40 6.260971 0.4657 BFGS: 251 17:01:40 6.210062 0.4629 BFGS: 252 17:01:40 6.159544 0.4602 BFGS: 253 17:01:40 6.109417 0.4574 BFGS: 254 17:01:40 6.059679 0.4546 BFGS: 255 17:01:41 6.010330 0.4519 BFGS: 256 17:01:41 5.961368 0.4491 BFGS: 257 17:01:41 5.912792 0.4464 BFGS: 258 17:01:41 5.864602 0.4437 BFGS: 259 17:01:41 5.816796 0.4409 BFGS: 260 17:01:41 5.769374 0.4382 BFGS: 261 17:01:41 5.722335 0.4354 BFGS: 262 17:01:41 5.675677 0.4327 BFGS: 263 17:01:41 5.629401 0.4300 BFGS: 264 17:01:41 5.583505 0.4273 BFGS: 265 17:01:41 5.537988 0.4246 BFGS: 266 17:01:41 5.492849 0.4218 BFGS: 267 17:01:41 5.448088 0.4191 BFGS: 268 17:01:42 5.403704 0.4164 BFGS: 269 17:01:42 5.359696 0.4137 BFGS: 270 17:01:42 5.316062 0.4110 BFGS: 271 17:01:42 5.272803 0.4083 BFGS: 272 17:01:42 5.229917 0.4056 BFGS: 273 17:01:42 5.187401 0.4030 BFGS: 274 17:01:42 5.145252 0.4005 BFGS: 275 17:01:43 5.103467 0.3979 BFGS: 276 17:01:43 5.062046 0.3953 BFGS: 277 17:01:43 5.020988 0.3928 BFGS: 278 17:01:43 4.980292 0.3902 BFGS: 279 17:01:43 4.939956 0.3876 BFGS: 280 17:01:43 4.899981 0.3851 BFGS: 281 17:01:43 4.860365 0.3825 BFGS: 282 17:01:43 4.821107 0.3800 BFGS: 283 17:01:43 4.782206 0.3774 BFGS: 284 17:01:43 4.743661 0.3749 BFGS: 285 17:01:43 4.705471 0.3723 BFGS: 286 17:01:43 4.667635 0.3698 BFGS: 287 17:01:43 4.630152 0.3672 BFGS: 288 17:01:44 4.593021 0.3647 BFGS: 289 17:01:44 4.556240 0.3621 BFGS: 290 17:01:44 4.519809 0.3596 BFGS: 291 17:01:44 4.483726 0.3571 BFGS: 292 17:01:44 4.447991 0.3545 BFGS: 293 17:01:44 4.412601 0.3520 BFGS: 294 17:01:44 4.377555 0.3494 BFGS: 295 17:01:44 4.342853 0.3469 BFGS: 296 17:01:44 4.308493 0.3444 BFGS: 297 17:01:44 4.274473 0.3419 BFGS: 298 17:01:44 4.240793 0.3393 BFGS: 299 17:01:44 4.207450 0.3368 BFGS: 300 17:01:44 4.174444 0.3343 BFGS: 301 17:01:45 4.141772 0.3318 BFGS: 302 17:01:45 4.109433 0.3293 BFGS: 303 17:01:45 4.077417 0.3268 BFGS: 304 17:01:45 4.045716 0.3243 BFGS: 305 17:01:45 4.014299 0.3218 BFGS: 306 17:01:45 3.983153 0.3194 BFGS: 307 17:01:45 3.952277 0.3170 BFGS: 308 17:01:45 3.921670 0.3145 BFGS: 309 17:01:45 3.891330 0.3121 BFGS: 310 17:01:45 3.861257 0.3097 BFGS: 311 17:01:45 3.831448 0.3073 BFGS: 312 17:01:45 3.801902 0.3049 BFGS: 313 17:01:45 3.772612 0.3025 BFGS: 314 17:01:45 3.743514 0.3004 BFGS: 315 17:01:45 3.714597 0.2983 BFGS: 316 17:01:45 3.685859 0.2962 BFGS: 317 17:01:45 3.657301 0.2941 BFGS: 318 17:01:45 3.628920 0.2921 BFGS: 319 17:01:45 3.600716 0.2900 BFGS: 320 17:01:45 3.572688 0.2879 BFGS: 321 17:01:45 3.544835 0.2858 BFGS: 322 17:01:46 3.517156 0.2837 BFGS: 323 17:01:46 3.489650 0.2817 BFGS: 324 17:01:46 3.462316 0.2796 BFGS: 325 17:01:46 3.435154 0.2775 BFGS: 326 17:01:46 3.408162 0.2755 BFGS: 327 17:01:46 3.381341 0.2734 BFGS: 328 17:01:46 3.354688 0.2713 BFGS: 329 17:01:46 3.328203 0.2693 BFGS: 330 17:01:46 3.301885 0.2672 BFGS: 331 17:01:46 3.275734 0.2652 BFGS: 332 17:01:46 3.249749 0.2632 BFGS: 333 17:01:46 3.223929 0.2611 BFGS: 334 17:01:46 3.198273 0.2591 BFGS: 335 17:01:46 3.172780 0.2571 BFGS: 336 17:01:46 3.147451 0.2550 BFGS: 337 17:01:46 3.122283 0.2530 BFGS: 338 17:01:47 3.097277 0.2510 BFGS: 339 17:01:47 3.072432 0.2490 BFGS: 340 17:01:47 3.047747 0.2470 BFGS: 341 17:01:47 3.023221 0.2450 BFGS: 342 17:01:47 2.998855 0.2430 BFGS: 343 17:01:47 2.974647 0.2410 BFGS: 344 17:01:47 2.950596 0.2390 BFGS: 345 17:01:47 2.926703 0.2371 BFGS: 346 17:01:47 2.902967 0.2351 BFGS: 347 17:01:47 2.879387 0.2331 BFGS: 348 17:01:47 2.855963 0.2312 BFGS: 349 17:01:47 2.832694 0.2292 BFGS: 350 17:01:47 2.809581 0.2273 BFGS: 351 17:01:47 2.786621 0.2253 BFGS: 352 17:01:47 2.763816 0.2234 BFGS: 353 17:01:47 2.741165 0.2215 BFGS: 354 17:01:47 2.718667 0.2196 BFGS: 355 17:01:47 2.696319 0.2178 BFGS: 356 17:01:48 2.674112 0.2160 BFGS: 357 17:01:48 2.652048 0.2143 BFGS: 358 17:01:48 2.630125 0.2126 BFGS: 359 17:01:48 2.608343 0.2109 BFGS: 360 17:01:48 2.586702 0.2092 BFGS: 361 17:01:48 2.565202 0.2075 BFGS: 362 17:01:48 2.543843 0.2059 BFGS: 363 17:01:48 2.522624 0.2042 BFGS: 364 17:01:48 2.501545 0.2025 BFGS: 365 17:01:48 2.480607 0.2009 BFGS: 366 17:01:48 2.459809 0.1992 BFGS: 367 17:01:48 2.439150 0.1976 BFGS: 368 17:01:48 2.418632 0.1960 BFGS: 369 17:01:48 2.398254 0.1944 BFGS: 370 17:01:48 2.378015 0.1927 BFGS: 371 17:01:48 2.357917 0.1911 BFGS: 372 17:01:49 2.337958 0.1896 BFGS: 373 17:01:49 2.318139 0.1880 BFGS: 374 17:01:49 2.298461 0.1870 BFGS: 375 17:01:49 2.278922 0.1865 BFGS: 376 17:01:49 2.259524 0.1860 BFGS: 377 17:01:49 2.240265 0.1855 BFGS: 378 17:01:49 2.221148 0.1850 BFGS: 379 17:01:49 2.202161 0.1841 BFGS: 380 17:01:49 2.183299 0.1831 BFGS: 381 17:01:49 2.164564 0.1821 BFGS: 382 17:01:49 2.145956 0.1811 BFGS: 383 17:01:49 2.127475 0.1800 BFGS: 384 17:01:49 2.109121 0.1789 BFGS: 385 17:01:49 2.090894 0.1778 BFGS: 386 17:01:49 2.072793 0.1767 BFGS: 387 17:01:49 2.054821 0.1756 BFGS: 388 17:01:49 2.036975 0.1744 BFGS: 389 17:01:49 2.019257 0.1732 BFGS: 390 17:01:49 2.001666 0.1719 BFGS: 391 17:01:49 1.984203 0.1707 BFGS: 392 17:01:49 1.966867 0.1694 BFGS: 393 17:01:49 1.949653 0.1681 BFGS: 394 17:01:49 1.932563 0.1668 BFGS: 395 17:01:49 1.915596 0.1655 BFGS: 396 17:01:49 1.898752 0.1641 BFGS: 397 17:01:49 1.882032 0.1628 BFGS: 398 17:01:50 1.865435 0.1614 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BFGS: 741 17:02:00 0.246409 0.0780 BFGS: 742 17:02:00 0.245207 0.0781 BFGS: 743 17:02:00 0.243993 0.0781 BFGS: 744 17:02:00 0.242766 0.0781 BFGS: 745 17:02:01 0.241528 0.0782 BFGS: 746 17:02:01 0.240284 0.0782 BFGS: 747 17:02:01 0.239033 0.0783 BFGS: 748 17:02:01 0.237776 0.0783 BFGS: 749 17:02:01 0.236512 0.0784 BFGS: 750 17:02:01 0.235240 0.0784 BFGS: 751 17:02:01 0.233960 0.0784 BFGS: 752 17:02:01 0.232673 0.0785 BFGS: 753 17:02:01 0.231378 0.0785 BFGS: 754 17:02:01 0.230074 0.0786 BFGS: 755 17:02:01 0.228762 0.0786 BFGS: 756 17:02:01 0.227440 0.0786 BFGS: 757 17:02:01 0.226110 0.0787 BFGS: 758 17:02:01 0.224770 0.0787 BFGS: 759 17:02:01 0.223421 0.0788 BFGS: 760 17:02:01 0.222061 0.0788 BFGS: 761 17:02:01 0.220692 0.0788 BFGS: 762 17:02:01 0.219313 0.0788 BFGS: 763 17:02:01 0.217922 0.0789 BFGS: 764 17:02:01 0.216522 0.0789 BFGS: 765 17:02:01 0.215110 0.0789 BFGS: 766 17:02:01 0.213687 0.0789 BFGS: 767 17:02:01 0.212253 0.0789 BFGS: 768 17:02:01 0.210807 0.0789 BFGS: 769 17:02:01 0.209350 0.0789 BFGS: 770 17:02:01 0.207880 0.0789 BFGS: 771 17:02:01 0.206399 0.0789 BFGS: 772 17:02:01 0.204905 0.0789 BFGS: 773 17:02:01 0.203398 0.0788 BFGS: 774 17:02:01 0.201879 0.0788 BFGS: 775 17:02:01 0.200348 0.0788 BFGS: 776 17:02:01 0.198803 0.0787 BFGS: 777 17:02:01 0.197245 0.0787 BFGS: 778 17:02:01 0.195674 0.0786 BFGS: 779 17:02:01 0.194089 0.0785 BFGS: 780 17:02:02 0.192491 0.0784 BFGS: 781 17:02:02 0.190878 0.0784 BFGS: 782 17:02:02 0.189252 0.0783 BFGS: 783 17:02:02 0.187612 0.0782 BFGS: 784 17:02:02 0.185958 0.0780 BFGS: 785 17:02:02 0.184289 0.0779 BFGS: 786 17:02:02 0.182606 0.0778 BFGS: 787 17:02:02 0.180908 0.0776 BFGS: 788 17:02:02 0.179196 0.0775 BFGS: 789 17:02:02 0.177469 0.0773 BFGS: 790 17:02:02 0.175727 0.0771 BFGS: 791 17:02:02 0.173969 0.0769 BFGS: 792 17:02:02 0.172197 0.0767 BFGS: 793 17:02:02 0.170409 0.0765 BFGS: 794 17:02:02 0.168606 0.0763 BFGS: 795 17:02:02 0.166787 0.0761 BFGS: 796 17:02:02 0.164953 0.0758 BFGS: 797 17:02:02 0.163103 0.0756 BFGS: 798 17:02:02 0.161237 0.0753 BFGS: 799 17:02:02 0.159355 0.0750 BFGS: 800 17:02:02 0.157458 0.0747 BFGS: 801 17:02:02 0.155544 0.0743 BFGS: 802 17:02:02 0.153614 0.0740 BFGS: 803 17:02:02 0.151668 0.0736 BFGS: 804 17:02:02 0.149706 0.0733 BFGS: 805 17:02:02 0.147727 0.0729 BFGS: 806 17:02:02 0.145731 0.0725 BFGS: 807 17:02:02 0.143719 0.0721 BFGS: 808 17:02:02 0.141690 0.0716 BFGS: 809 17:02:02 0.139645 0.0711 BFGS: 810 17:02:02 0.137582 0.0707 BFGS: 811 17:02:02 0.135491 0.0702 BFGS: 812 17:02:02 0.133406 0.0696 BFGS: 813 17:02:02 0.131326 0.0691 BFGS: 814 17:02:02 0.129252 0.0686 BFGS: 815 17:02:02 0.127184 0.0681 BFGS: 816 17:02:02 0.125122 0.0676 BFGS: 817 17:02:02 0.123068 0.0670 BFGS: 818 17:02:02 0.121020 0.0665 BFGS: 819 17:02:02 0.118979 0.0660 BFGS: 820 17:02:02 0.116946 0.0654 BFGS: 821 17:02:02 0.114921 0.0649 BFGS: 822 17:02:02 0.112904 0.0643 BFGS: 823 17:02:02 0.110895 0.0638 BFGS: 824 17:02:02 0.108894 0.0632 BFGS: 825 17:02:02 0.106902 0.0627 BFGS: 826 17:02:02 0.104919 0.0621 BFGS: 827 17:02:02 0.102946 0.0615 BFGS: 828 17:02:03 0.100982 0.0610 BFGS: 829 17:02:03 0.099027 0.0604 BFGS: 830 17:02:03 0.097083 0.0598 BFGS: 831 17:02:03 0.095149 0.0592 BFGS: 832 17:02:03 0.093226 0.0586 BFGS: 833 17:02:03 0.091314 0.0580 BFGS: 834 17:02:03 0.089412 0.0575 BFGS: 835 17:02:03 0.087522 0.0569 BFGS: 836 17:02:03 0.085644 0.0563 BFGS: 837 17:02:03 0.083777 0.0557 BFGS: 838 17:02:03 0.081923 0.0550 BFGS: 839 17:02:03 0.080080 0.0544 BFGS: 840 17:02:03 0.078251 0.0538 BFGS: 841 17:02:03 0.076435 0.0532 BFGS: 842 17:02:03 0.074631 0.0526 BFGS: 843 17:02:03 0.072841 0.0520 BFGS: 844 17:02:03 0.071065 0.0513 BFGS: 845 17:02:03 0.069303 0.0507 BFGS: 846 17:02:03 0.067555 0.0501 BFGS: 847 17:02:03 0.065822 0.0494 BFGS: 848 17:02:03 0.064103 0.0488 BFGS: 849 17:02:03 0.062400 0.0482 BFGS: 850 17:02:03 0.060712 0.0475 BFGS: 851 17:02:03 0.059044 0.0469 BFGS: 852 17:02:03 0.057403 0.0462 BFGS: 853 17:02:03 0.055789 0.0456 BFGS: 854 17:02:03 0.054201 0.0449 BFGS: 855 17:02:03 0.052639 0.0443 BFGS: 856 17:02:03 0.051104 0.0436 BFGS: 857 17:02:03 0.049594 0.0430 BFGS: 858 17:02:03 0.048110 0.0424 BFGS: 859 17:02:03 0.046652 0.0417 BFGS: 860 17:02:03 0.045219 0.0411 BFGS: 861 17:02:03 0.043811 0.0405 BFGS: 862 17:02:03 0.042429 0.0398 BFGS: 863 17:02:03 0.041071 0.0392 BFGS: 864 17:02:03 0.039738 0.0386 BFGS: 865 17:02:03 0.038430 0.0379 BFGS: 866 17:02:03 0.037146 0.0373 BFGS: 867 17:02:03 0.035887 0.0367 BFGS: 868 17:02:03 0.034652 0.0361 BFGS: 869 17:02:03 0.033440 0.0354 BFGS: 870 17:02:03 0.032253 0.0348 BFGS: 871 17:02:03 0.031089 0.0342 BFGS: 872 17:02:03 0.029948 0.0336 BFGS: 873 17:02:03 0.028832 0.0330 BFGS: 874 17:02:04 0.027738 0.0323 BFGS: 875 17:02:04 0.026668 0.0317 BFGS: 876 17:02:04 0.025620 0.0311 BFGS: 877 17:02:04 0.024596 0.0305 BFGS: 878 17:02:04 0.023594 0.0299 BFGS: 879 17:02:04 0.022616 0.0293 BFGS: 880 17:02:04 0.021659 0.0287 BFGS: 881 17:02:04 0.020726 0.0281 BFGS: 882 17:02:04 0.019814 0.0274 BFGS: 883 17:02:04 0.018925 0.0268 BFGS: 884 17:02:04 0.018059 0.0262 BFGS: 885 17:02:04 0.017214 0.0256 BFGS: 886 17:02:04 0.016392 0.0250 BFGS: 887 17:02:04 0.015592 0.0246 BFGS: 888 17:02:04 0.014813 0.0242 BFGS: 889 17:02:04 0.014057 0.0239 BFGS: 890 17:02:04 0.013323 0.0235 BFGS: 891 17:02:04 0.012610 0.0231 BFGS: 892 17:02:04 0.011920 0.0227 BFGS: 893 17:02:04 0.011249 0.0221 BFGS: 894 17:02:04 0.010602 0.0215 BFGS: 895 17:02:04 0.009979 0.0208 BFGS: 896 17:02:04 0.009379 0.0202 BFGS: 897 17:02:04 0.008802 0.0196 BFGS: 898 17:02:04 0.008246 0.0190 BFGS: 899 17:02:04 0.007711 0.0183 BFGS: 900 17:02:04 0.007197 0.0177 BFGS: 901 17:02:04 0.006703 0.0171 BFGS: 902 17:02:04 0.006230 0.0165 BFGS: 903 17:02:04 0.005776 0.0159 BFGS: 904 17:02:04 0.005341 0.0153 BFGS: 905 17:02:04 0.004925 0.0147 BFGS: 906 17:02:04 0.004527 0.0141 BFGS: 907 17:02:04 0.004148 0.0135 BFGS: 908 17:02:04 0.003786 0.0129 BFGS: 909 17:02:04 0.003442 0.0123 BFGS: 910 17:02:04 0.003116 0.0118 BFGS: 911 17:02:04 0.002807 0.0112 BFGS: 912 17:02:05 0.002514 0.0106 BFGS: 913 17:02:05 0.002239 0.0100 BFGS: 914 17:02:05 0.001980 0.0094 BFGS: 915 17:02:05 0.001738 0.0088 BFGS: 916 17:02:05 0.001512 0.0082 BFGS: 917 17:02:05 0.001302 0.0077 BFGS: 918 17:02:05 0.001108 0.0071 BFGS: 919 17:02:05 0.000930 0.0065 BFGS: 920 17:02:05 0.000768 0.0059 BFGS: 921 17:02:05 0.000622 0.0053 BFGS: 922 17:02:05 0.000491 0.0047 BFGS: 923 17:02:05 0.000376 0.0042 BFGS: 924 17:02:05 0.000276 0.0036 BFGS: 925 17:02:05 0.000192 0.0030 BFGS: 926 17:02:05 0.000123 0.0024 BFGS: 927 17:02:05 0.000070 0.0018 BFGS: 928 17:02:05 0.000032 0.0013 BFGS: 929 17:02:05 0.000009 0.0007 BFGS: 930 17:02:05 0.000001 0.0002 BFGS: 931 17:02:05 0.000000 0.0002 BFGS: 932 17:02:05 0.000000 0.0000 Minimization converged after 932 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.48805307 0.22816805 0.60782588] [0.01194693 0.77183195 0.10782588] [0.51194693 0.72816805 0.89217412] [0.98805307 0.27183195 0.39217412] [0.51194693 0.77183195 0.39217412] [0.98805307 0.22816805 0.89217412] [0.48805307 0.27183195 0.10782588] [0.01194693 0.72816805 0.60782588] [0.31129782 0.48679337 0.05531589] [0.18870218 0.51320663 0.55531589] [0.68870218 0.98679337 0.44468411] [0.81129782 0.01320663 0.94468411] [0.68870218 0.51320663 0.94468411] [0.81129782 0.48679337 0.44468411] [0.31129782 0.01320663 0.55531589] [0.18870218 0.98679337 0.05531589] [0.42707956 0.51295506 0.77013327] [0.07292044 0.48704494 0.27013327] [0.57292044 0.01295506 0.72986673] [0.92707956 0.98704494 0.22986673] [0.57292044 0.48704494 0.22986673] [0.92707956 0.51295506 0.72986673] [0.42707956 0.98704494 0.27013327] [0.07292044 0.01295506 0.77013327]] cellpar = Cell([[17.001003100990246, -2.4718130328254766e-33, 0.0], [2.8060542686972537e-34, 22.292563657224825, 0.0], [0.0, 0.0, 18.597158290377102]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] 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