element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 18:11:50 -908.628178 3.0787 BFGS: 1 18:11:50 -912.089826 1.8038 BFGS: 2 18:11:51 -913.327337 1.9272 BFGS: 3 18:11:51 -913.716590 1.9794 BFGS: 4 18:11:51 -914.129865 2.0190 BFGS: 5 18:11:51 -914.504800 2.0477 BFGS: 6 18:11:51 -914.847911 2.0688 BFGS: 7 18:11:51 -915.165466 2.0839 BFGS: 8 18:11:51 -915.464226 2.0949 BFGS: 9 18:11:51 -915.749947 2.1026 BFGS: 10 18:11:51 -916.026920 2.1079 BFGS: 11 18:11:51 -916.298211 2.1117 BFGS: 12 18:11:51 -916.565931 2.1138 BFGS: 13 18:11:51 -916.831346 2.1143 BFGS: 14 18:11:51 -917.095306 2.1134 BFGS: 15 18:11:51 -917.358346 2.1113 BFGS: 16 18:11:52 -917.620829 2.1081 BFGS: 17 18:11:52 -917.882975 2.1040 BFGS: 18 18:11:52 -918.144918 2.0993 BFGS: 19 18:11:52 -918.406732 2.0938 BFGS: 20 18:11:52 -918.668446 2.0878 BFGS: 21 18:11:52 -918.930062 2.0812 BFGS: 22 18:11:52 -919.191562 2.0742 BFGS: 23 18:11:52 -919.452923 2.0669 BFGS: 24 18:11:52 -919.714111 2.0593 BFGS: 25 18:11:52 -919.975073 2.0514 BFGS: 26 18:11:52 -920.235734 2.0430 BFGS: 27 18:11:52 -920.496019 2.0343 BFGS: 28 18:11:52 -920.755879 2.0254 BFGS: 29 18:11:52 -921.015265 2.0163 BFGS: 30 18:11:53 -921.274125 2.0070 BFGS: 31 18:11:53 -921.532444 1.9980 BFGS: 32 18:11:53 -921.790184 1.9891 BFGS: 33 18:11:53 -922.047277 1.9801 BFGS: 34 18:11:53 -922.303684 1.9709 BFGS: 35 18:11:53 -922.559363 1.9617 BFGS: 36 18:11:53 -922.814273 1.9523 BFGS: 37 18:11:53 -923.068378 1.9430 BFGS: 38 18:11:53 -923.321639 1.9335 BFGS: 39 18:11:53 -923.574020 1.9241 BFGS: 40 18:11:53 -923.825504 1.9147 BFGS: 41 18:11:53 -924.076093 1.9055 BFGS: 42 18:11:53 -924.325773 1.8963 BFGS: 43 18:11:54 -924.574502 1.8870 BFGS: 44 18:11:54 -924.822250 1.8778 BFGS: 45 18:11:54 -925.068993 1.8685 BFGS: 46 18:11:54 -925.314709 1.8592 BFGS: 47 18:11:54 -925.559379 1.8499 BFGS: 48 18:11:54 -925.802961 1.8404 BFGS: 49 18:11:54 -926.045454 1.8308 BFGS: 50 18:11:54 -926.286834 1.8212 BFGS: 51 18:11:54 -926.527084 1.8117 BFGS: 52 18:11:54 -926.766191 1.8021 BFGS: 53 18:11:54 -927.004159 1.7929 BFGS: 54 18:11:54 -927.240971 1.7841 BFGS: 55 18:11:54 -927.476578 1.7751 BFGS: 56 18:11:54 -927.711011 1.7660 BFGS: 57 18:11:55 -927.944310 1.7571 BFGS: 58 18:11:55 -928.176494 1.7483 BFGS: 59 18:11:55 -928.407564 1.7394 BFGS: 60 18:11:55 -928.637519 1.7306 BFGS: 61 18:11:55 -928.866360 1.7219 BFGS: 62 18:11:55 -929.094096 1.7133 BFGS: 63 18:11:55 -929.320739 1.7048 BFGS: 64 18:11:55 -929.546285 1.6963 BFGS: 65 18:11:55 -929.770726 1.6876 BFGS: 66 18:11:55 -929.994039 1.6790 BFGS: 67 18:11:55 -930.216224 1.6704 BFGS: 68 18:11:55 -930.437283 1.6618 BFGS: 69 18:11:55 -930.657219 1.6533 BFGS: 70 18:11:56 -930.876036 1.6448 BFGS: 71 18:11:56 -931.093738 1.6364 BFGS: 72 18:11:56 -931.310331 1.6281 BFGS: 73 18:11:56 -931.525820 1.6198 BFGS: 74 18:11:56 -931.740210 1.6115 BFGS: 75 18:11:56 -931.953505 1.6033 BFGS: 76 18:11:56 -932.165693 1.5949 BFGS: 77 18:11:56 -932.376781 1.5867 BFGS: 78 18:11:56 -932.586774 1.5786 BFGS: 79 18:11:56 -932.795678 1.5705 BFGS: 80 18:11:56 -933.003477 1.5621 BFGS: 81 18:11:56 -933.210195 1.5538 BFGS: 82 18:11:56 -933.415831 1.5457 BFGS: 83 18:11:57 -933.620412 1.5377 BFGS: 84 18:11:57 -933.823948 1.5298 BFGS: 85 18:11:57 -934.026444 1.5219 BFGS: 86 18:11:57 -934.227903 1.5141 BFGS: 87 18:11:57 -934.428330 1.5063 BFGS: 88 18:11:57 -934.627728 1.4985 BFGS: 89 18:11:57 -934.826079 1.4905 BFGS: 90 18:11:57 -935.023385 1.4825 BFGS: 91 18:11:57 -935.219653 1.4746 BFGS: 92 18:11:57 -935.414884 1.4668 BFGS: 93 18:11:57 -935.609081 1.4588 BFGS: 94 18:11:57 -935.802219 1.4509 BFGS: 95 18:11:57 -935.994294 1.4430 BFGS: 96 18:11:58 -936.185317 1.4351 BFGS: 97 18:11:58 -936.375295 1.4273 BFGS: 98 18:11:58 -936.564237 1.4196 BFGS: 99 18:11:58 -936.752150 1.4119 BFGS: 100 18:11:58 -936.939041 1.4042 BFGS: 101 18:11:58 -937.124914 1.3965 BFGS: 102 18:11:58 -937.309748 1.3886 BFGS: 103 18:11:58 -937.493568 1.3808 BFGS: 104 18:11:58 -937.676369 1.3729 BFGS: 105 18:11:58 -937.858153 1.3652 BFGS: 106 18:11:58 -938.038931 1.3576 BFGS: 107 18:11:58 -938.218704 1.3500 BFGS: 108 18:11:58 -938.397478 1.3425 BFGS: 109 18:11:59 -938.575258 1.3350 BFGS: 110 18:11:59 -938.752045 1.3275 BFGS: 111 18:11:59 -938.927815 1.3197 BFGS: 112 18:11:59 -939.102549 1.3118 BFGS: 113 18:11:59 -939.276260 1.3040 BFGS: 114 18:11:59 -939.448947 1.2961 BFGS: 115 18:11:59 -939.620608 1.2883 BFGS: 116 18:11:59 -939.791250 1.2806 BFGS: 117 18:11:59 -939.960878 1.2730 BFGS: 118 18:11:59 -940.129495 1.2653 BFGS: 119 18:11:59 -940.297107 1.2578 BFGS: 120 18:11:59 -940.463763 1.2508 BFGS: 121 18:12:00 -940.629488 1.2438 BFGS: 122 18:12:00 -940.794289 1.2369 BFGS: 123 18:12:00 -940.958173 1.2300 BFGS: 124 18:12:00 -941.121146 1.2232 BFGS: 125 18:12:00 -941.283213 1.2164 BFGS: 126 18:12:00 -941.444381 1.2096 BFGS: 127 18:12:00 -941.604657 1.2030 BFGS: 128 18:12:00 -941.764055 1.1964 BFGS: 129 18:12:00 -941.922561 1.1898 BFGS: 130 18:12:00 -942.080187 1.1830 BFGS: 131 18:12:00 -942.236952 1.1765 BFGS: 132 18:12:00 -942.392856 1.1699 BFGS: 133 18:12:00 -942.547899 1.1634 BFGS: 134 18:12:01 -942.702074 1.1568 BFGS: 135 18:12:01 -942.855378 1.1500 BFGS: 136 18:12:01 -943.007848 1.1433 BFGS: 137 18:12:01 -943.159466 1.1367 BFGS: 138 18:12:01 -943.310228 1.1300 BFGS: 139 18:12:01 -943.460125 1.1233 BFGS: 140 18:12:01 -943.609131 1.1164 BFGS: 141 18:12:01 -943.757262 1.1095 BFGS: 142 18:12:01 -943.904515 1.1029 BFGS: 143 18:12:01 -944.050929 1.0964 BFGS: 144 18:12:01 -944.196516 1.0899 BFGS: 145 18:12:01 -944.341272 1.0835 BFGS: 146 18:12:01 -944.485196 1.0771 BFGS: 147 18:12:02 -944.628271 1.0705 BFGS: 148 18:12:02 -944.770495 1.0640 BFGS: 149 18:12:02 -944.911870 1.0575 BFGS: 150 18:12:02 -945.052398 1.0511 BFGS: 151 18:12:02 -945.192082 1.0447 BFGS: 152 18:12:02 -945.330931 1.0385 BFGS: 153 18:12:02 -945.468948 1.0323 BFGS: 154 18:12:02 -945.606136 1.0261 BFGS: 155 18:12:02 -945.742504 1.0200 BFGS: 156 18:12:02 -945.878059 1.0140 BFGS: 157 18:12:02 -946.012807 1.0079 BFGS: 158 18:12:02 -946.146753 1.0019 BFGS: 159 18:12:02 -946.279903 0.9959 BFGS: 160 18:12:03 -946.412268 0.9901 BFGS: 161 18:12:03 -946.543843 0.9841 BFGS: 162 18:12:03 -946.674624 0.9781 BFGS: 163 18:12:03 -946.804615 0.9721 BFGS: 164 18:12:03 -946.933819 0.9661 BFGS: 165 18:12:03 -947.062238 0.9602 BFGS: 166 18:12:03 -947.189874 0.9543 BFGS: 167 18:12:03 -947.316729 0.9484 BFGS: 168 18:12:03 -947.442807 0.9425 BFGS: 169 18:12:03 -947.568109 0.9367 BFGS: 170 18:12:03 -947.692610 0.9305 BFGS: 171 18:12:03 -947.816326 0.9244 BFGS: 172 18:12:03 -947.939252 0.9183 BFGS: 173 18:12:04 -948.061387 0.9123 BFGS: 174 18:12:04 -948.182728 0.9062 BFGS: 175 18:12:04 -948.303275 0.9002 BFGS: 176 18:12:04 -948.423029 0.8941 BFGS: 177 18:12:04 -948.541993 0.8882 BFGS: 178 18:12:04 -948.660181 0.8824 BFGS: 179 18:12:04 -948.777590 0.8766 BFGS: 180 18:12:04 -948.894229 0.8709 BFGS: 181 18:12:04 -949.010102 0.8651 BFGS: 182 18:12:04 -949.125214 0.8595 BFGS: 183 18:12:04 -949.239564 0.8537 BFGS: 184 18:12:04 -949.353135 0.8479 BFGS: 185 18:12:04 -949.465932 0.8421 BFGS: 186 18:12:05 -949.577960 0.8364 BFGS: 187 18:12:05 -949.689222 0.8307 BFGS: 188 18:12:05 -949.799725 0.8250 BFGS: 189 18:12:05 -949.909473 0.8193 BFGS: 190 18:12:05 -950.018469 0.8137 BFGS: 191 18:12:05 -950.126717 0.8082 BFGS: 192 18:12:05 -950.234223 0.8026 BFGS: 193 18:12:05 -950.340990 0.7971 BFGS: 194 18:12:05 -950.447022 0.7916 BFGS: 195 18:12:05 -950.552322 0.7861 BFGS: 196 18:12:05 -950.656895 0.7807 BFGS: 197 18:12:05 -950.760745 0.7753 BFGS: 198 18:12:05 -950.863875 0.7699 BFGS: 199 18:12:06 -950.966289 0.7645 BFGS: 200 18:12:06 -951.067991 0.7592 BFGS: 201 18:12:06 -951.168981 0.7538 BFGS: 202 18:12:06 -951.269241 0.7483 BFGS: 203 18:12:06 -951.368771 0.7429 BFGS: 204 18:12:06 -951.467576 0.7375 BFGS: 205 18:12:06 -951.565659 0.7321 BFGS: 206 18:12:06 -951.663025 0.7268 BFGS: 207 18:12:06 -951.759678 0.7215 BFGS: 208 18:12:06 -951.855622 0.7162 BFGS: 209 18:12:06 -951.950862 0.7109 BFGS: 210 18:12:06 -952.045404 0.7058 BFGS: 211 18:12:06 -952.139284 0.7009 BFGS: 212 18:12:07 -952.232497 0.6961 BFGS: 213 18:12:07 -952.325052 0.6913 BFGS: 214 18:12:07 -952.416961 0.6866 BFGS: 215 18:12:07 -952.508206 0.6816 BFGS: 216 18:12:07 -952.598788 0.6767 BFGS: 217 18:12:07 -952.688712 0.6718 BFGS: 218 18:12:07 -952.777984 0.6669 BFGS: 219 18:12:07 -952.866606 0.6621 BFGS: 220 18:12:07 -952.954546 0.6568 BFGS: 221 18:12:07 -953.041796 0.6514 BFGS: 222 18:12:07 -953.128347 0.6460 BFGS: 223 18:12:07 -953.214195 0.6406 BFGS: 224 18:12:07 -953.299336 0.6352 BFGS: 225 18:12:08 -953.383768 0.6298 BFGS: 226 18:12:08 -953.467489 0.6244 BFGS: 227 18:12:08 -953.550501 0.6190 BFGS: 228 18:12:08 -953.632802 0.6137 BFGS: 229 18:12:08 -953.714395 0.6083 BFGS: 230 18:12:08 -953.795275 0.6029 BFGS: 231 18:12:08 -953.875426 0.5974 BFGS: 232 18:12:08 -953.954849 0.5920 BFGS: 233 18:12:08 -954.033547 0.5866 BFGS: 234 18:12:08 -954.111558 0.5815 BFGS: 235 18:12:08 -954.188884 0.5765 BFGS: 236 18:12:08 -954.265522 0.5714 BFGS: 237 18:12:08 -954.341457 0.5662 BFGS: 238 18:12:09 -954.416698 0.5610 BFGS: 239 18:12:09 -954.491249 0.5559 BFGS: 240 18:12:09 -954.565114 0.5507 BFGS: 241 18:12:09 -954.638296 0.5457 BFGS: 242 18:12:09 -954.710799 0.5406 BFGS: 243 18:12:09 -954.782629 0.5356 BFGS: 244 18:12:09 -954.853802 0.5307 BFGS: 245 18:12:09 -954.924326 0.5259 BFGS: 246 18:12:09 -954.994207 0.5211 BFGS: 247 18:12:09 -955.063437 0.5162 BFGS: 248 18:12:09 -955.131997 0.5112 BFGS: 249 18:12:09 -955.199891 0.5061 BFGS: 250 18:12:09 -955.267120 0.5012 BFGS: 251 18:12:10 -955.333686 0.4962 BFGS: 252 18:12:10 -955.399601 0.4915 BFGS: 253 18:12:10 -955.464927 0.4871 BFGS: 254 18:12:10 -955.529664 0.4829 BFGS: 255 18:12:10 -955.593822 0.4786 BFGS: 256 18:12:10 -955.657409 0.4744 BFGS: 257 18:12:10 -955.720432 0.4703 BFGS: 258 18:12:10 -955.782891 0.4660 BFGS: 259 18:12:10 -955.844771 0.4617 BFGS: 260 18:12:10 -955.906076 0.4574 BFGS: 261 18:12:10 -955.966809 0.4532 BFGS: 262 18:12:10 -956.026977 0.4489 BFGS: 263 18:12:10 -956.086581 0.4447 BFGS: 264 18:12:10 -956.145626 0.4406 BFGS: 265 18:12:11 -956.204115 0.4364 BFGS: 266 18:12:11 -956.262052 0.4323 BFGS: 267 18:12:11 -956.319438 0.4282 BFGS: 268 18:12:11 -956.376279 0.4241 BFGS: 269 18:12:11 -956.432575 0.4200 BFGS: 270 18:12:11 -956.488331 0.4160 BFGS: 271 18:12:11 -956.543548 0.4120 BFGS: 272 18:12:11 -956.598230 0.4080 BFGS: 273 18:12:11 -956.652389 0.4041 BFGS: 274 18:12:11 -956.706033 0.4003 BFGS: 275 18:12:11 -956.759182 0.3966 BFGS: 276 18:12:11 -956.811839 0.3930 BFGS: 277 18:12:11 -956.864009 0.3894 BFGS: 278 18:12:12 -956.915706 0.3859 BFGS: 279 18:12:12 -956.966939 0.3825 BFGS: 280 18:12:12 -957.017713 0.3791 BFGS: 281 18:12:12 -957.068033 0.3757 BFGS: 282 18:12:12 -957.117903 0.3723 BFGS: 283 18:12:12 -957.167326 0.3690 BFGS: 284 18:12:12 -957.216305 0.3657 BFGS: 285 18:12:12 -957.264825 0.3621 BFGS: 286 18:12:12 -957.312864 0.3584 BFGS: 287 18:12:12 -957.360383 0.3545 BFGS: 288 18:12:12 -957.407364 0.3503 BFGS: 289 18:12:12 -957.453790 0.3461 BFGS: 290 18:12:12 -957.499660 0.3419 BFGS: 291 18:12:13 -957.544969 0.3377 BFGS: 292 18:12:13 -957.589718 0.3335 BFGS: 293 18:12:13 -957.633905 0.3293 BFGS: 294 18:12:13 -957.677530 0.3250 BFGS: 295 18:12:13 -957.720640 0.3214 BFGS: 296 18:12:13 -957.763269 0.3178 BFGS: 297 18:12:13 -957.805422 0.3143 BFGS: 298 18:12:13 -957.847107 0.3108 BFGS: 299 18:12:13 -957.888330 0.3074 BFGS: 300 18:12:13 -957.929096 0.3040 BFGS: 301 18:12:13 -957.969409 0.3006 BFGS: 302 18:12:13 -958.009274 0.2973 BFGS: 303 18:12:13 -958.048694 0.2939 BFGS: 304 18:12:14 -958.087673 0.2906 BFGS: 305 18:12:14 -958.126213 0.2874 BFGS: 306 18:12:14 -958.164318 0.2841 BFGS: 307 18:12:14 -958.201990 0.2809 BFGS: 308 18:12:14 -958.239231 0.2777 BFGS: 309 18:12:14 -958.276044 0.2745 BFGS: 310 18:12:14 -958.312432 0.2713 BFGS: 311 18:12:14 -958.348408 0.2683 BFGS: 312 18:12:14 -958.383987 0.2654 BFGS: 313 18:12:14 -958.419175 0.2625 BFGS: 314 18:12:14 -958.453984 0.2597 BFGS: 315 18:12:14 -958.488419 0.2569 BFGS: 316 18:12:14 -958.522479 0.2540 BFGS: 317 18:12:14 -958.556140 0.2510 BFGS: 318 18:12:15 -958.589396 0.2480 BFGS: 319 18:12:15 -958.622246 0.2449 BFGS: 320 18:12:15 -958.654693 0.2419 BFGS: 321 18:12:15 -958.686736 0.2389 BFGS: 322 18:12:15 -958.718377 0.2359 BFGS: 323 18:12:15 -958.749617 0.2329 BFGS: 324 18:12:15 -958.780458 0.2299 BFGS: 325 18:12:15 -958.810901 0.2269 BFGS: 326 18:12:15 -958.840947 0.2240 BFGS: 327 18:12:15 -958.870599 0.2210 BFGS: 328 18:12:15 -958.899859 0.2181 BFGS: 329 18:12:15 -958.928726 0.2152 BFGS: 330 18:12:15 -958.957204 0.2123 BFGS: 331 18:12:16 -958.985294 0.2094 BFGS: 332 18:12:16 -959.012998 0.2065 BFGS: 333 18:12:16 -959.040311 0.2035 BFGS: 334 18:12:16 -959.067211 0.2005 BFGS: 335 18:12:16 -959.093700 0.1974 BFGS: 336 18:12:16 -959.119762 0.1941 BFGS: 337 18:12:16 -959.145392 0.1909 BFGS: 338 18:12:16 -959.170608 0.1878 BFGS: 339 18:12:16 -959.195411 0.1847 BFGS: 340 18:12:16 -959.219804 0.1817 BFGS: 341 18:12:16 -959.243789 0.1786 BFGS: 342 18:12:16 -959.267368 0.1756 BFGS: 343 18:12:16 -959.290542 0.1725 BFGS: 344 18:12:17 -959.313336 0.1699 BFGS: 345 18:12:17 -959.335802 0.1675 BFGS: 346 18:12:17 -959.357949 0.1651 BFGS: 347 18:12:17 -959.379779 0.1627 BFGS: 348 18:12:17 -959.401296 0.1604 BFGS: 349 18:12:17 -959.422501 0.1580 BFGS: 350 18:12:17 -959.443397 0.1557 BFGS: 351 18:12:17 -959.463984 0.1534 BFGS: 352 18:12:17 -959.484266 0.1511 BFGS: 353 18:12:17 -959.504245 0.1488 BFGS: 354 18:12:17 -959.523921 0.1466 BFGS: 355 18:12:17 -959.543297 0.1443 BFGS: 356 18:12:17 -959.562374 0.1421 BFGS: 357 18:12:17 -959.581155 0.1399 BFGS: 358 18:12:18 -959.599640 0.1376 BFGS: 359 18:12:18 -959.617832 0.1354 BFGS: 360 18:12:18 -959.635740 0.1334 BFGS: 361 18:12:18 -959.653382 0.1313 BFGS: 362 18:12:18 -959.670735 0.1290 BFGS: 363 18:12:18 -959.687767 0.1266 BFGS: 364 18:12:18 -959.704481 0.1241 BFGS: 365 18:12:18 -959.720864 0.1216 BFGS: 366 18:12:18 -959.736911 0.1191 BFGS: 367 18:12:18 -959.752623 0.1165 BFGS: 368 18:12:18 -959.768003 0.1140 BFGS: 369 18:12:18 -959.783051 0.1115 BFGS: 370 18:12:18 -959.797770 0.1091 BFGS: 371 18:12:19 -959.812161 0.1066 BFGS: 372 18:12:19 -959.826227 0.1042 BFGS: 373 18:12:19 -959.839967 0.1017 BFGS: 374 18:12:19 -959.853386 0.0993 BFGS: 375 18:12:19 -959.866482 0.0969 BFGS: 376 18:12:19 -959.879260 0.0945 BFGS: 377 18:12:19 -959.891719 0.0921 BFGS: 378 18:12:19 -959.903869 0.0898 BFGS: 379 18:12:19 -959.915722 0.0876 BFGS: 380 18:12:19 -959.927279 0.0853 BFGS: 381 18:12:19 -959.938543 0.0831 BFGS: 382 18:12:19 -959.949514 0.0809 BFGS: 383 18:12:19 -959.960196 0.0788 BFGS: 384 18:12:20 -959.970589 0.0766 BFGS: 385 18:12:20 -959.980688 0.0743 BFGS: 386 18:12:20 -959.990473 0.0719 BFGS: 387 18:12:20 -959.999933 0.0694 BFGS: 388 18:12:20 -960.009047 0.0668 BFGS: 389 18:12:20 -960.017818 0.0643 BFGS: 390 18:12:20 -960.026246 0.0617 BFGS: 391 18:12:20 -960.034319 0.0589 BFGS: 392 18:12:20 -960.042014 0.0562 BFGS: 393 18:12:20 -960.049333 0.0534 BFGS: 394 18:12:20 -960.056276 0.0506 BFGS: 395 18:12:20 -960.062845 0.0478 BFGS: 396 18:12:20 -960.069040 0.0450 BFGS: 397 18:12:20 -960.074863 0.0422 BFGS: 398 18:12:21 -960.080315 0.0394 BFGS: 399 18:12:21 -960.085403 0.0367 BFGS: 400 18:12:21 -960.090145 0.0341 BFGS: 401 18:12:21 -960.094522 0.0313 BFGS: 402 18:12:21 -960.098522 0.0285 BFGS: 403 18:12:21 -960.102144 0.0257 BFGS: 404 18:12:21 -960.105393 0.0230 BFGS: 405 18:12:21 -960.108276 0.0202 BFGS: 406 18:12:21 -960.110794 0.0175 BFGS: 407 18:12:21 -960.112948 0.0148 BFGS: 408 18:12:21 -960.114740 0.0121 BFGS: 409 18:12:21 -960.116172 0.0094 BFGS: 410 18:12:21 -960.117274 0.0070 BFGS: 411 18:12:21 -960.118058 0.0046 BFGS: 412 18:12:22 -960.118484 0.0028 BFGS: 413 18:12:22 -960.118559 0.0015 BFGS: 414 18:12:22 -960.118559 0.0012 BFGS: 415 18:12:22 -960.118561 0.0003 BFGS: 416 18:12:22 -960.118561 0.0003 BFGS: 417 18:12:22 -960.118561 0.0001 BFGS: 418 18:12:22 -960.118561 0.0000 BFGS: 419 18:12:22 -960.118561 0.0000 BFGS: 420 18:12:22 -960.118561 0.0000 BFGS: 421 18:12:22 -960.118561 0.0000 Minimization converged after 421 steps. Maximum force component: 1.9527717081478133e-10 eV/Angstrom Maximum stress component: 4.762591177166663e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.17323758e-01 0.00000000e+00 0.00000000e+00] [1.82676242e-01 5.00000000e-01 5.00000000e-01] [6.82676242e-01 5.00000000e-01 1.73662650e-32] [3.17323758e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.17323758e-01 0.00000000e+00] [5.00000000e-01 1.82676242e-01 5.00000000e-01] [1.00000000e+00 6.82676242e-01 5.00000000e-01] [5.00000000e-01 3.17323758e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 8.17323758e-01] [5.00000000e-01 5.00000000e-01 1.82676242e-01] [5.00000000e-01 2.23696110e-32 6.82676242e-01] [1.00000000e+00 5.00000000e-01 3.17323758e-01] [7.50000000e-01 6.73237578e-02 7.50000000e-01] [2.50000000e-01 4.32676242e-01 2.50000000e-01] [2.50000000e-01 9.32676242e-01 7.50000000e-01] [7.50000000e-01 5.67323758e-01 2.50000000e-01] [5.67323758e-01 2.50000000e-01 7.50000000e-01] [9.32676242e-01 7.50000000e-01 2.50000000e-01] [4.32676242e-01 2.50000000e-01 2.50000000e-01] [6.73237578e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.32676242e-01] [2.50000000e-01 7.50000000e-01 5.67323758e-01] [7.50000000e-01 7.50000000e-01 6.73237578e-02] [2.50000000e-01 2.50000000e-01 4.32676242e-01] [8.17323758e-01 5.00000000e-01 5.00000000e-01] [1.82676242e-01 0.00000000e+00 1.32589804e-32] [6.82676242e-01 0.00000000e+00 5.00000000e-01] [3.17323758e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 3.17323758e-01 5.00000000e-01] [5.00000000e-01 6.82676242e-01 8.90130164e-33] [1.00000000e+00 1.82676242e-01 7.63592053e-34] [5.00000000e-01 8.17323758e-01 5.00000000e-01] [5.67323758e-01 7.50000000e-01 2.50000000e-01] [9.32676242e-01 2.50000000e-01 7.50000000e-01] [4.32676242e-01 7.50000000e-01 7.50000000e-01] [6.73237578e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.32676242e-01] [2.50000000e-01 2.50000000e-01 6.73237578e-02] [7.50000000e-01 2.50000000e-01 5.67323758e-01] [2.50000000e-01 7.50000000e-01 9.32676242e-01] [5.00000000e-01 0.00000000e+00 3.17323758e-01] [1.00000000e+00 5.00000000e-01 6.82676242e-01] [1.00000000e+00 2.59548575e-32 1.82676242e-01] [5.00000000e-01 5.00000000e-01 8.17323758e-01] [2.50000000e-01 6.73237578e-02 2.50000000e-01] [7.50000000e-01 4.32676242e-01 7.50000000e-01] [7.50000000e-01 9.32676242e-01 2.50000000e-01] [2.50000000e-01 5.67323758e-01 7.50000000e-01] [1.25000000e-01 8.02821734e-01 4.47178266e-01] [8.75000000e-01 6.97178266e-01 9.47178266e-01] [3.75000000e-01 3.02821734e-01 5.52821734e-01] [6.25000000e-01 1.97178266e-01 5.28217338e-02] [4.47178266e-01 1.25000000e-01 8.02821734e-01] [9.47178266e-01 8.75000000e-01 6.97178266e-01] [5.52821734e-01 3.75000000e-01 3.02821734e-01] [5.28217338e-02 6.25000000e-01 1.97178266e-01] [8.02821734e-01 4.47178266e-01 1.25000000e-01] [6.97178266e-01 9.47178266e-01 8.75000000e-01] [3.02821734e-01 5.52821734e-01 3.75000000e-01] [1.97178266e-01 5.28217338e-02 6.25000000e-01] [1.25000000e-01 3.02821734e-01 9.47178266e-01] [8.75000000e-01 1.97178266e-01 4.47178266e-01] [3.75000000e-01 8.02821734e-01 5.28217338e-02] [6.25000000e-01 6.97178266e-01 5.52821734e-01] [4.47178266e-01 6.25000000e-01 3.02821734e-01] [9.47178266e-01 3.75000000e-01 1.97178266e-01] [5.52821734e-01 8.75000000e-01 8.02821734e-01] [5.28217338e-02 1.25000000e-01 6.97178266e-01] [8.02821734e-01 9.47178266e-01 6.25000000e-01] [6.97178266e-01 4.47178266e-01 3.75000000e-01] [3.02821734e-01 5.28217338e-02 8.75000000e-01] [1.97178266e-01 5.52821734e-01 1.25000000e-01] [6.25000000e-01 8.02821734e-01 9.47178266e-01] [3.75000000e-01 6.97178266e-01 4.47178266e-01] [8.75000000e-01 3.02821734e-01 5.28217338e-02] [1.25000000e-01 1.97178266e-01 5.52821734e-01] [9.47178266e-01 1.25000000e-01 3.02821734e-01] [4.47178266e-01 8.75000000e-01 1.97178266e-01] [5.28217338e-02 3.75000000e-01 8.02821734e-01] [5.52821734e-01 6.25000000e-01 6.97178266e-01] [3.02821734e-01 4.47178266e-01 6.25000000e-01] [1.97178266e-01 9.47178266e-01 3.75000000e-01] [8.02821734e-01 5.52821734e-01 8.75000000e-01] [6.97178266e-01 5.28217338e-02 1.25000000e-01] [6.25000000e-01 3.02821734e-01 4.47178266e-01] [3.75000000e-01 1.97178266e-01 9.47178266e-01] [8.75000000e-01 8.02821734e-01 5.52821734e-01] [1.25000000e-01 6.97178266e-01 5.28217338e-02] [9.47178266e-01 6.25000000e-01 8.02821734e-01] [4.47178266e-01 3.75000000e-01 6.97178266e-01] [5.28217338e-02 8.75000000e-01 3.02821734e-01] [5.52821734e-01 1.25000000e-01 1.97178266e-01] [3.02821734e-01 9.47178266e-01 1.25000000e-01] [1.97178266e-01 4.47178266e-01 8.75000000e-01] [8.02821734e-01 5.28217338e-02 3.75000000e-01] [6.97178266e-01 5.52821734e-01 6.25000000e-01] [1.25000000e-01 9.70716678e-01 2.79283322e-01] [8.75000000e-01 5.29283322e-01 7.79283322e-01] [3.75000000e-01 4.70716678e-01 7.20716678e-01] [6.25000000e-01 2.92833224e-02 2.20716678e-01] [2.79283322e-01 1.25000000e-01 9.70716678e-01] [7.79283322e-01 8.75000000e-01 5.29283322e-01] [7.20716678e-01 3.75000000e-01 4.70716678e-01] [2.20716678e-01 6.25000000e-01 2.92833224e-02] [9.70716678e-01 2.79283322e-01 1.25000000e-01] [5.29283322e-01 7.79283322e-01 8.75000000e-01] [4.70716678e-01 7.20716678e-01 3.75000000e-01] [2.92833224e-02 2.20716678e-01 6.25000000e-01] [1.25000000e-01 4.70716678e-01 7.79283322e-01] [8.75000000e-01 2.92833224e-02 2.79283322e-01] [3.75000000e-01 9.70716678e-01 2.20716678e-01] [6.25000000e-01 5.29283322e-01 7.20716678e-01] [2.79283322e-01 6.25000000e-01 4.70716678e-01] [7.79283322e-01 3.75000000e-01 2.92833224e-02] [7.20716678e-01 8.75000000e-01 9.70716678e-01] [2.20716678e-01 1.25000000e-01 5.29283322e-01] [9.70716678e-01 7.79283322e-01 6.25000000e-01] [5.29283322e-01 2.79283322e-01 3.75000000e-01] [4.70716678e-01 2.20716678e-01 8.75000000e-01] [2.92833224e-02 7.20716678e-01 1.25000000e-01] [6.25000000e-01 9.70716678e-01 7.79283322e-01] [3.75000000e-01 5.29283322e-01 2.79283322e-01] [8.75000000e-01 4.70716678e-01 2.20716678e-01] [1.25000000e-01 2.92833224e-02 7.20716678e-01] [7.79283322e-01 1.25000000e-01 4.70716678e-01] [2.79283322e-01 8.75000000e-01 2.92833224e-02] [2.20716678e-01 3.75000000e-01 9.70716678e-01] [7.20716678e-01 6.25000000e-01 5.29283322e-01] [4.70716678e-01 2.79283322e-01 6.25000000e-01] [2.92833224e-02 7.79283322e-01 3.75000000e-01] [9.70716678e-01 7.20716678e-01 8.75000000e-01] [5.29283322e-01 2.20716678e-01 1.25000000e-01] [6.25000000e-01 4.70716678e-01 2.79283322e-01] [3.75000000e-01 2.92833224e-02 7.79283322e-01] [8.75000000e-01 9.70716678e-01 7.20716678e-01] [1.25000000e-01 5.29283322e-01 2.20716678e-01] [7.79283322e-01 6.25000000e-01 9.70716678e-01] [2.79283322e-01 3.75000000e-01 5.29283322e-01] [2.20716678e-01 8.75000000e-01 4.70716678e-01] [7.20716678e-01 1.25000000e-01 2.92833224e-02] [4.70716678e-01 7.79283322e-01 1.25000000e-01] [2.92833224e-02 2.79283322e-01 8.75000000e-01] [9.70716678e-01 2.20716678e-01 3.75000000e-01] [5.29283322e-01 7.20716678e-01 6.25000000e-01]] cellpar = Cell([[13.241536725247975, -7.921179267338748e-32, -3.4787310141247996e-33], [-8.552666010330226e-33, 13.241536725247975, -3.1676095812932e-18], [3.151726327930274e-33, -3.167609581293212e-18, 13.241536725247975]]) forces = [[ 4.99021113e-11 -5.98453318e-31 8.70477554e-31] [-4.99021113e-11 1.63214541e-31 5.16846048e-31] [-4.99021113e-11 2.92426053e-31 4.35238777e-31] [ 4.99021113e-11 -5.16846048e-31 -1.31098368e-44] [ 3.26429083e-31 4.99021113e-11 -1.21550863e-29] [ 1.08809694e-30 -4.99021113e-11 1.21686875e-29] [ 9.79287248e-31 -4.99021113e-11 1.20462766e-29] [-3.22316133e-44 4.99021113e-11 -1.21550863e-29] [-3.06027265e-31 -1.12846087e-29 4.99021113e-11] [ 1.08809694e-31 1.26991347e-29 -4.99021113e-11] [ 1.08809694e-31 1.23727056e-29 -4.99021113e-11] [-5.44048471e-31 -1.20462766e-29 4.99021113e-11] [ 3.26429083e-31 4.99021113e-11 -1.21550863e-29] [-4.35238777e-31 -4.99021113e-11 1.17742523e-29] [-8.16072707e-32 -4.99021113e-11 1.23727056e-29] [-3.22316133e-44 4.99021113e-11 -1.19629691e-29] [ 4.99021113e-11 -4.35238777e-31 -2.72024236e-32] [-4.99021113e-11 3.80833930e-31 -6.52858165e-31] [-4.99021113e-11 1.08809694e-30 -2.72024236e-31] [ 4.99021113e-11 -1.76475723e-30 -1.31095383e-44] [ 1.08809694e-30 1.15022281e-29 -4.99021113e-11] [-9.24882401e-31 -1.16110378e-29 4.99021113e-11] [ 7.61667860e-31 -1.21550863e-29 4.99021113e-11] [-5.44048471e-32 1.18490590e-29 -4.99021113e-11] [ 4.99021113e-11 -3.26429083e-31 1.08809694e-30] [-4.99021113e-11 -4.35238777e-31 1.31100645e-44] [-4.99021113e-11 -3.26429083e-31 -3.26429083e-31] [ 4.99021113e-11 -3.67232718e-31 -6.52858165e-31] [ 5.44048471e-32 4.99021113e-11 -1.22638960e-29] [ 1.63214541e-30 -4.99021113e-11 1.19374669e-29] [ 6.52858165e-31 -4.99021113e-11 1.19646693e-29] [ 2.17619388e-31 4.99021113e-11 -1.21958899e-29] [ 4.99021113e-11 -7.61667860e-31 1.08809694e-31] [-4.99021113e-11 9.79287248e-31 -1.22410906e-31] [-4.99021113e-11 -7.61667860e-31 -1.08809694e-31] [ 4.99021113e-11 2.17619388e-31 1.08809694e-31] [-1.50973451e-30 1.21550863e-29 -4.99021113e-11] [-1.95857450e-30 -1.21550863e-29 4.99021113e-11] [-1.30571633e-30 -1.12846087e-29 4.99021113e-11] [-1.18776092e-44 1.24815153e-29 -4.99021113e-11] [-4.35238777e-31 -1.28079444e-29 4.99021113e-11] [ 2.17619388e-31 1.22094911e-29 -4.99021113e-11] [ 3.65532567e-32 1.32431832e-29 -4.99021113e-11] [-5.44048471e-31 -1.10669893e-29 4.99021113e-11] [-3.26429083e-31 4.99021113e-11 -1.28079444e-29] [ 2.72024236e-31 -4.99021113e-11 1.09581796e-29] [ 5.98453318e-31 -4.99021113e-11 1.31343735e-29] [ 6.66459377e-31 4.99021113e-11 -1.16654426e-29] [-1.52333572e-30 1.09716106e-11 -1.09716106e-11] [-6.09334288e-30 -1.09716106e-11 -1.09716106e-11] [-4.78762655e-30 1.09716106e-11 1.09716106e-11] [ 9.69797072e-45 -1.09716106e-11 1.09716106e-11] [-1.09716106e-11 -7.84746847e-30 1.09716106e-11] [-1.09716106e-11 8.83648040e-31 -1.09716106e-11] [ 1.09716106e-11 4.33921728e-30 1.09716106e-11] [ 1.09716106e-11 4.36555826e-30 -1.09716106e-11] [ 1.09716106e-11 -1.09716106e-11 2.62460315e-30] [-1.09716106e-11 -1.09716106e-11 3.38627101e-30] [ 1.09716106e-11 1.09716106e-11 -6.32413275e-30] [-1.09716106e-11 1.09716106e-11 -1.31704858e-32] [-2.61143266e-30 1.09716106e-11 -1.09716106e-11] [-3.91714899e-30 -1.09716106e-11 -1.09716106e-11] [ 2.28500358e-30 1.09716106e-11 1.09716106e-11] [-1.74095511e-30 -1.09716106e-11 1.09716106e-11] [-1.09716106e-11 -6.97699092e-30 1.09716106e-11] [-1.09716106e-11 3.93031948e-30 -1.09716106e-11] [ 1.09716106e-11 -8.83648040e-31 1.09716106e-11] [ 1.09716106e-11 -6.08017239e-30 -1.09716106e-11] [ 1.09716106e-11 -1.09716106e-11 -8.57307068e-31] [-1.09716106e-11 -1.09716106e-11 3.93031948e-30] [ 1.09716106e-11 1.09716106e-11 -2.62460315e-30] [-1.09716106e-11 1.09716106e-11 -4.36555826e-30] [-6.09334288e-30 1.09716106e-11 -1.09716106e-11] [ 1.30571633e-30 -1.09716106e-11 -1.09716106e-11] [ 6.09334288e-30 1.09716106e-11 1.09716106e-11] [ 1.74095511e-30 -1.09716106e-11 1.09716106e-11] [-1.09716106e-11 -8.28270725e-30 1.09716106e-11] [-1.09716106e-11 -1.72778462e-30 -1.09716106e-11] [ 1.09716106e-11 3.46873973e-30 1.09716106e-11] [ 1.09716106e-11 7.84746847e-30 -1.09716106e-11] [ 1.09716106e-11 -1.09716106e-11 -2.59826218e-30] [-1.09716106e-11 -1.09716106e-11 8.83648040e-31] [ 1.09716106e-11 1.09716106e-11 5.20969484e-30] [-1.09716106e-11 1.09716106e-11 1.72778462e-30] [-1.74095511e-30 1.09716106e-11 -1.09716106e-11] [ 4.47508537e-45 -1.09716106e-11 -1.09716106e-11] [ 6.09334288e-30 1.09716106e-11 1.09716106e-11] [ 1.74095511e-30 -1.09716106e-11 1.09716106e-11] [-1.09716106e-11 -8.71794603e-30 1.09716106e-11] [-1.09716106e-11 -4.33921728e-30 -1.09716106e-11] [ 1.09716106e-11 2.59826218e-30 1.09716106e-11] [ 1.09716106e-11 -3.13258597e-31 -1.09716106e-11] [ 1.09716106e-11 -1.09716106e-11 -4.33921728e-30] [-1.09716106e-11 -1.09716106e-11 7.84746847e-30] [ 1.09716106e-11 1.09716106e-11 -1.75412559e-30] [-1.09716106e-11 1.09716106e-11 -5.88889398e-30] [ 8.70477554e-31 1.95277171e-10 -1.95277171e-10] [-5.57649683e-30 -1.95277171e-10 -1.95277171e-10] [-2.61143266e-30 1.95277171e-10 1.95277171e-10] [ 4.35238777e-30 -1.95277171e-10 1.95277171e-10] [-1.95277171e-10 -4.51904144e-29 1.95277171e-10] [-1.95277171e-10 4.54080338e-29 -1.95277171e-10] [ 1.95277171e-10 -4.67137501e-29 1.95277171e-10] [ 1.95277171e-10 4.58432725e-29 -1.95277171e-10] [ 1.95277171e-10 -1.95277171e-10 5.01956603e-29] [-1.95277171e-10 -1.95277171e-10 4.75842276e-29] [ 1.95277171e-10 1.95277171e-10 -4.82370858e-29] [-1.95277171e-10 1.95277171e-10 -4.67137501e-29] [-8.70477554e-31 1.95277171e-10 -1.95277171e-10] [-1.08809694e-30 -1.95277171e-10 -1.95277171e-10] [ 6.09334288e-30 1.95277171e-10 1.95277171e-10] [ 1.30571633e-30 -1.95277171e-10 1.95277171e-10] [-1.95277171e-10 -4.53536289e-29 1.95277171e-10] [-1.95277171e-10 4.71489889e-29 -1.95277171e-10] [ 1.95277171e-10 -4.75842276e-29 1.95277171e-10] [ 1.95277171e-10 4.88899440e-29 -1.95277171e-10] [ 1.95277171e-10 -1.95277171e-10 4.93251827e-29] [-1.95277171e-10 -1.95277171e-10 4.58432725e-29] [ 1.95277171e-10 1.95277171e-10 -4.54080338e-29] [-1.95277171e-10 1.95277171e-10 -4.88899440e-29] [-8.70477554e-31 1.95277171e-10 -1.95277171e-10] [ 1.30571633e-30 -1.95277171e-10 -1.95277171e-10] [-4.35238777e-31 1.95277171e-10 1.95277171e-10] [ 1.72608412e-43 -1.95277171e-10 1.95277171e-10] [-1.95277171e-10 -4.47551756e-29 1.95277171e-10] [-1.95277171e-10 4.49727950e-29 -1.95277171e-10] [ 1.95277171e-10 -4.75842276e-29 1.95277171e-10] [ 1.95277171e-10 4.41023174e-29 -1.95277171e-10] [ 1.95277171e-10 -1.95277171e-10 5.19366154e-29] [-1.95277171e-10 -1.95277171e-10 4.32318399e-29] [ 1.95277171e-10 1.95277171e-10 -4.82370858e-29] [-1.95277171e-10 1.95277171e-10 -4.41023174e-29] [ 2.61143266e-30 1.95277171e-10 -1.95277171e-10] [ 1.30571633e-30 -1.95277171e-10 -1.95277171e-10] [-2.61143266e-30 1.95277171e-10 1.95277171e-10] [-2.61143266e-30 -1.95277171e-10 1.95277171e-10] [-1.95277171e-10 -4.67137501e-29 1.95277171e-10] [-1.95277171e-10 4.49727950e-29 -1.95277171e-10] [ 1.95277171e-10 -4.71489889e-29 1.95277171e-10] [ 1.95277171e-10 4.75842276e-29 -1.95277171e-10] [ 1.95277171e-10 -1.95277171e-10 4.93251827e-29] [-1.95277171e-10 -1.95277171e-10 4.45375562e-29] [ 1.95277171e-10 1.95277171e-10 -4.58160701e-29] [-1.95277171e-10 1.95277171e-10 -4.67137501e-29]] stress = [-4.76259118e-12 -4.76259118e-12 -4.76259118e-12 -7.58991476e-31 -2.32216968e-61 9.63226701e-61] energy per atom = -6.667490007423712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0