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 17:11:56 -908.628178 3.078725 BFGS: 1 17:11:56 -912.089826 1.803775 BFGS: 2 17:11:57 -913.327337 1.927225 BFGS: 3 17:11:57 -913.716590 1.979380 BFGS: 4 17:11:58 -914.129865 2.019047 BFGS: 5 17:11:58 -914.504800 2.047733 BFGS: 6 17:11:58 -914.847911 2.068803 BFGS: 7 17:11:59 -915.165466 2.083940 BFGS: 8 17:12:00 -915.464226 2.094922 BFGS: 9 17:12:00 -915.749947 2.102618 BFGS: 10 17:12:01 -916.026920 2.107855 BFGS: 11 17:12:02 -916.298211 2.111674 BFGS: 12 17:12:02 -916.565931 2.113781 BFGS: 13 17:12:03 -916.831346 2.114346 BFGS: 14 17:12:03 -917.095306 2.113439 BFGS: 15 17:12:04 -917.358346 2.111250 BFGS: 16 17:12:04 -917.620829 2.108074 BFGS: 17 17:12:05 -917.882975 2.104041 BFGS: 18 17:12:05 -918.144918 2.099255 BFGS: 19 17:12:06 -918.406732 2.093805 BFGS: 20 17:12:07 -918.668446 2.087766 BFGS: 21 17:12:07 -918.930062 2.081201 BFGS: 22 17:12:08 -919.191562 2.074177 BFGS: 23 17:12:08 -919.452923 2.066859 BFGS: 24 17:12:09 -919.714111 2.059253 BFGS: 25 17:12:09 -919.975073 2.051389 BFGS: 26 17:12:09 -920.235734 2.043015 BFGS: 27 17:12:10 -920.496019 2.034338 BFGS: 28 17:12:10 -920.755879 2.025417 BFGS: 29 17:12:11 -921.015265 2.016272 BFGS: 30 17:12:12 -921.274125 2.006973 BFGS: 31 17:12:12 -921.532444 1.998017 BFGS: 32 17:12:13 -921.790184 1.989113 BFGS: 33 17:12:14 -922.047277 1.980079 BFGS: 34 17:12:14 -922.303684 1.970928 BFGS: 35 17:12:15 -922.559363 1.961671 BFGS: 36 17:12:15 -922.814273 1.952341 BFGS: 37 17:12:16 -923.068378 1.942973 BFGS: 38 17:12:16 -923.321639 1.933534 BFGS: 39 17:12:17 -923.574020 1.924078 BFGS: 40 17:12:17 -923.825504 1.914714 BFGS: 41 17:12:18 -924.076093 1.905474 BFGS: 42 17:12:19 -924.325773 1.896254 BFGS: 43 17:12:19 -924.574502 1.887019 BFGS: 44 17:12:20 -924.822250 1.877765 BFGS: 45 17:12:20 -925.068993 1.868498 BFGS: 46 17:12:21 -925.314709 1.859224 BFGS: 47 17:12:22 -925.559379 1.849925 BFGS: 48 17:12:22 -925.802961 1.840358 BFGS: 49 17:12:23 -926.045454 1.830783 BFGS: 50 17:12:23 -926.286834 1.821215 BFGS: 51 17:12:24 -926.527084 1.811659 BFGS: 52 17:12:25 -926.766191 1.802119 BFGS: 53 17:12:25 -927.004159 1.792929 BFGS: 54 17:12:26 -927.240971 1.784083 BFGS: 55 17:12:26 -927.476578 1.775088 BFGS: 56 17:12:26 -927.711011 1.766033 BFGS: 57 17:12:27 -927.944310 1.757132 BFGS: 58 17:12:27 -928.176494 1.748269 BFGS: 59 17:12:27 -928.407564 1.739441 BFGS: 60 17:12:27 -928.637519 1.730649 BFGS: 61 17:12:28 -928.866360 1.721893 BFGS: 62 17:12:28 -929.094096 1.713307 BFGS: 63 17:12:29 -929.320739 1.704762 BFGS: 64 17:12:30 -929.546285 1.696257 BFGS: 65 17:12:30 -929.770726 1.687606 BFGS: 66 17:12:31 -929.994039 1.678960 BFGS: 67 17:12:32 -930.216224 1.670360 BFGS: 68 17:12:32 -930.437283 1.661807 BFGS: 69 17:12:33 -930.657219 1.653303 BFGS: 70 17:12:34 -930.876036 1.644847 BFGS: 71 17:12:34 -931.093738 1.636441 BFGS: 72 17:12:35 -931.310331 1.628085 BFGS: 73 17:12:35 -931.525820 1.619779 BFGS: 74 17:12:35 -931.740210 1.611523 BFGS: 75 17:12:36 -931.953505 1.603266 BFGS: 76 17:12:37 -932.165693 1.594929 BFGS: 77 17:12:37 -932.376781 1.586746 BFGS: 78 17:12:38 -932.586774 1.578621 BFGS: 79 17:12:38 -932.795678 1.570458 BFGS: 80 17:12:39 -933.003477 1.562131 BFGS: 81 17:12:40 -933.210195 1.553844 BFGS: 82 17:12:40 -933.415831 1.545703 BFGS: 83 17:12:41 -933.620412 1.537723 BFGS: 84 17:12:41 -933.823948 1.529790 BFGS: 85 17:12:42 -934.026444 1.521901 BFGS: 86 17:12:43 -934.227903 1.514057 BFGS: 87 17:12:43 -934.428330 1.506258 BFGS: 88 17:12:44 -934.627728 1.498461 BFGS: 89 17:12:45 -934.826079 1.490471 BFGS: 90 17:12:45 -935.023385 1.482523 BFGS: 91 17:12:46 -935.219653 1.474617 BFGS: 92 17:12:46 -935.414884 1.466753 BFGS: 93 17:12:47 -935.609081 1.458833 BFGS: 94 17:12:48 -935.802219 1.450882 BFGS: 95 17:12:48 -935.994294 1.442985 BFGS: 96 17:12:49 -936.185317 1.435137 BFGS: 97 17:12:49 -936.375295 1.427338 BFGS: 98 17:12:50 -936.564237 1.419587 BFGS: 99 17:12:51 -936.752150 1.411883 BFGS: 100 17:12:52 -936.939041 1.404225 BFGS: 101 17:12:52 -937.124914 1.396521 BFGS: 102 17:12:53 -937.309748 1.388633 BFGS: 103 17:12:54 -937.493568 1.380769 BFGS: 104 17:12:54 -937.676369 1.372939 BFGS: 105 17:12:55 -937.858153 1.365220 BFGS: 106 17:12:55 -938.038931 1.357610 BFGS: 107 17:12:56 -938.218704 1.350044 BFGS: 108 17:12:56 -938.397478 1.342522 BFGS: 109 17:12:56 -938.575258 1.335041 BFGS: 110 17:12:57 -938.752045 1.327489 BFGS: 111 17:12:57 -938.927815 1.319710 BFGS: 112 17:12:58 -939.102549 1.311816 BFGS: 113 17:12:59 -939.276260 1.303952 BFGS: 114 17:12:59 -939.448947 1.296121 BFGS: 115 17:12:59 -939.620608 1.288325 BFGS: 116 17:13:00 -939.791250 1.280619 BFGS: 117 17:13:00 -939.960878 1.272956 BFGS: 118 17:13:01 -940.129495 1.265331 BFGS: 119 17:13:01 -940.297107 1.257801 BFGS: 120 17:13:02 -940.463763 1.250785 BFGS: 121 17:13:03 -940.629488 1.243823 BFGS: 122 17:13:03 -940.794289 1.236901 BFGS: 123 17:13:04 -940.958173 1.230020 BFGS: 124 17:13:05 -941.121146 1.223179 BFGS: 125 17:13:06 -941.283213 1.216378 BFGS: 126 17:13:06 -941.444381 1.209616 BFGS: 127 17:13:07 -941.604657 1.202971 BFGS: 128 17:13:08 -941.764055 1.196446 BFGS: 129 17:13:08 -941.922561 1.189762 BFGS: 130 17:13:09 -942.080187 1.183037 BFGS: 131 17:13:09 -942.236952 1.176459 BFGS: 132 17:13:09 -942.392856 1.169917 BFGS: 133 17:13:09 -942.547899 1.163410 BFGS: 134 17:13:10 -942.702074 1.156751 BFGS: 135 17:13:10 -942.855378 1.149979 BFGS: 136 17:13:11 -943.007848 1.143310 BFGS: 137 17:13:11 -943.159466 1.136662 BFGS: 138 17:13:12 -943.310228 1.130035 BFGS: 139 17:13:13 -943.460125 1.123294 BFGS: 140 17:13:13 -943.609131 1.116399 BFGS: 141 17:13:14 -943.757262 1.109517 BFGS: 142 17:13:15 -943.904515 1.102853 BFGS: 143 17:13:15 -944.050929 1.096386 BFGS: 144 17:13:16 -944.196516 1.089934 BFGS: 145 17:13:17 -944.341272 1.083501 BFGS: 146 17:13:17 -944.485196 1.077080 BFGS: 147 17:13:18 -944.628271 1.070473 BFGS: 148 17:13:18 -944.770495 1.063995 BFGS: 149 17:13:19 -944.911870 1.057541 BFGS: 150 17:13:20 -945.052398 1.051115 BFGS: 151 17:13:20 -945.192082 1.044718 BFGS: 152 17:13:21 -945.330931 1.038456 BFGS: 153 17:13:22 -945.468948 1.032273 BFGS: 154 17:13:23 -945.606136 1.026130 BFGS: 155 17:13:23 -945.742504 1.020023 BFGS: 156 17:13:24 -945.878059 1.013952 BFGS: 157 17:13:25 -946.012807 1.007915 BFGS: 158 17:13:26 -946.146753 1.001911 BFGS: 159 17:13:26 -946.279903 0.995941 BFGS: 160 17:13:26 -946.412268 0.990120 BFGS: 161 17:13:27 -946.543843 0.984127 BFGS: 162 17:13:27 -946.674624 0.978109 BFGS: 163 17:13:28 -946.804615 0.972115 BFGS: 164 17:13:29 -946.933819 0.966147 BFGS: 165 17:13:29 -947.062238 0.960205 BFGS: 166 17:13:30 -947.189874 0.954290 BFGS: 167 17:13:31 -947.316729 0.948403 BFGS: 168 17:13:31 -947.442807 0.942543 BFGS: 169 17:13:32 -947.568109 0.936664 BFGS: 170 17:13:33 -947.692610 0.930546 BFGS: 171 17:13:33 -947.816326 0.924440 BFGS: 172 17:13:34 -947.939252 0.918346 BFGS: 173 17:13:34 -948.061387 0.912267 BFGS: 174 17:13:35 -948.182728 0.906207 BFGS: 175 17:13:35 -948.303275 0.900167 BFGS: 176 17:13:36 -948.423029 0.894149 BFGS: 177 17:13:36 -948.541993 0.888202 BFGS: 178 17:13:37 -948.660181 0.882384 BFGS: 179 17:13:37 -948.777590 0.876606 BFGS: 180 17:13:37 -948.894229 0.870859 BFGS: 181 17:13:38 -949.010102 0.865144 BFGS: 182 17:13:39 -949.125214 0.859460 BFGS: 183 17:13:39 -949.239564 0.853657 BFGS: 184 17:13:40 -949.353135 0.847857 BFGS: 185 17:13:40 -949.465932 0.842092 BFGS: 186 17:13:41 -949.577960 0.836359 BFGS: 187 17:13:41 -949.689222 0.830657 BFGS: 188 17:13:42 -949.799725 0.824986 BFGS: 189 17:13:42 -949.909473 0.819345 BFGS: 190 17:13:43 -950.018469 0.813734 BFGS: 191 17:13:43 -950.126717 0.808153 BFGS: 192 17:13:44 -950.234223 0.802602 BFGS: 193 17:13:44 -950.340990 0.797079 BFGS: 194 17:13:45 -950.447022 0.791585 BFGS: 195 17:13:45 -950.552322 0.786120 BFGS: 196 17:13:46 -950.656895 0.780684 BFGS: 197 17:13:46 -950.760745 0.775276 BFGS: 198 17:13:47 -950.863875 0.769896 BFGS: 199 17:13:47 -950.966289 0.764544 BFGS: 200 17:13:48 -951.067991 0.759220 BFGS: 201 17:13:48 -951.168981 0.753813 BFGS: 202 17:13:49 -951.269241 0.748348 BFGS: 203 17:13:50 -951.368771 0.742912 BFGS: 204 17:13:50 -951.467576 0.737506 BFGS: 205 17:13:51 -951.565659 0.732131 BFGS: 206 17:13:51 -951.663025 0.726784 BFGS: 207 17:13:52 -951.759678 0.721467 BFGS: 208 17:13:52 -951.855622 0.716178 BFGS: 209 17:13:53 -951.950862 0.710918 BFGS: 210 17:13:54 -952.045404 0.705792 BFGS: 211 17:13:54 -952.139284 0.700918 BFGS: 212 17:13:54 -952.232497 0.696098 BFGS: 213 17:13:55 -952.325052 0.691327 BFGS: 214 17:13:55 -952.416961 0.686579 BFGS: 215 17:13:55 -952.508206 0.681615 BFGS: 216 17:13:55 -952.598788 0.676685 BFGS: 217 17:13:56 -952.688712 0.671783 BFGS: 218 17:13:56 -952.777984 0.666907 BFGS: 219 17:13:56 -952.866606 0.662058 BFGS: 220 17:13:57 -952.954546 0.656773 BFGS: 221 17:13:57 -953.041796 0.651371 BFGS: 222 17:13:58 -953.128347 0.645964 BFGS: 223 17:13:58 -953.214195 0.640558 BFGS: 224 17:13:59 -953.299336 0.635157 BFGS: 225 17:13:59 -953.383768 0.629766 BFGS: 226 17:14:00 -953.467489 0.624386 BFGS: 227 17:14:00 -953.550501 0.619021 BFGS: 228 17:14:01 -953.632802 0.613673 BFGS: 229 17:14:01 -953.714395 0.608341 BFGS: 230 17:14:02 -953.795275 0.602882 BFGS: 231 17:14:02 -953.875426 0.597416 BFGS: 232 17:14:02 -953.954849 0.591974 BFGS: 233 17:14:03 -954.033547 0.586556 BFGS: 234 17:14:03 -954.111558 0.581517 BFGS: 235 17:14:04 -954.188884 0.576508 BFGS: 236 17:14:04 -954.265522 0.571374 BFGS: 237 17:14:05 -954.341457 0.566173 BFGS: 238 17:14:05 -954.416698 0.561001 BFGS: 239 17:14:06 -954.491249 0.555857 BFGS: 240 17:14:07 -954.565114 0.550740 BFGS: 241 17:14:07 -954.638296 0.545650 BFGS: 242 17:14:08 -954.710799 0.540586 BFGS: 243 17:14:08 -954.782629 0.535607 BFGS: 244 17:14:09 -954.853802 0.530728 BFGS: 245 17:14:10 -954.924326 0.525925 BFGS: 246 17:14:10 -954.994207 0.521145 BFGS: 247 17:14:10 -955.063437 0.516180 BFGS: 248 17:14:11 -955.131997 0.511158 BFGS: 249 17:14:12 -955.199891 0.506147 BFGS: 250 17:14:12 -955.267120 0.501152 BFGS: 251 17:14:13 -955.333686 0.496175 BFGS: 252 17:14:13 -955.399601 0.491490 BFGS: 253 17:14:14 -955.464927 0.487144 BFGS: 254 17:14:14 -955.529664 0.482855 BFGS: 255 17:14:15 -955.593822 0.478613 BFGS: 256 17:14:15 -955.657409 0.474415 BFGS: 257 17:14:16 -955.720432 0.470256 BFGS: 258 17:14:17 -955.782891 0.465979 BFGS: 259 17:14:17 -955.844771 0.461673 BFGS: 260 17:14:18 -955.906076 0.457398 BFGS: 261 17:14:18 -955.966809 0.453150 BFGS: 262 17:14:19 -956.026977 0.448930 BFGS: 263 17:14:19 -956.086581 0.444734 BFGS: 264 17:14:20 -956.145626 0.440563 BFGS: 265 17:14:20 -956.204115 0.436415 BFGS: 266 17:14:21 -956.262052 0.432290 BFGS: 267 17:14:22 -956.319438 0.428187 BFGS: 268 17:14:22 -956.376279 0.424105 BFGS: 269 17:14:22 -956.432575 0.420044 BFGS: 270 17:14:23 -956.488331 0.416004 BFGS: 271 17:14:24 -956.543548 0.411983 BFGS: 272 17:14:24 -956.598230 0.407991 BFGS: 273 17:14:25 -956.652389 0.404123 BFGS: 274 17:14:25 -956.706033 0.400320 BFGS: 275 17:14:26 -956.759182 0.396638 BFGS: 276 17:14:26 -956.811839 0.392987 BFGS: 277 17:14:27 -956.864009 0.389363 BFGS: 278 17:14:28 -956.915706 0.385895 BFGS: 279 17:14:28 -956.966939 0.382463 BFGS: 280 17:14:29 -957.017713 0.379060 BFGS: 281 17:14:30 -957.068033 0.375684 BFGS: 282 17:14:30 -957.117903 0.372333 BFGS: 283 17:14:31 -957.167326 0.369003 BFGS: 284 17:14:31 -957.216305 0.365686 BFGS: 285 17:14:32 -957.264825 0.362128 BFGS: 286 17:14:33 -957.312864 0.358449 BFGS: 287 17:14:33 -957.360383 0.354528 BFGS: 288 17:14:34 -957.407364 0.350340 BFGS: 289 17:14:34 -957.453790 0.346140 BFGS: 290 17:14:35 -957.499660 0.341926 BFGS: 291 17:14:35 -957.544969 0.337706 BFGS: 292 17:14:35 -957.589718 0.333483 BFGS: 293 17:14:35 -957.633905 0.329262 BFGS: 294 17:14:35 -957.677530 0.325046 BFGS: 295 17:14:35 -957.720640 0.321371 BFGS: 296 17:14:35 -957.763269 0.317801 BFGS: 297 17:14:36 -957.805422 0.314282 BFGS: 298 17:14:36 -957.847107 0.310807 BFGS: 299 17:14:36 -957.888330 0.307371 BFGS: 300 17:14:36 -957.929096 0.303970 BFGS: 301 17:14:36 -957.969409 0.300599 BFGS: 302 17:14:36 -958.009274 0.297256 BFGS: 303 17:14:37 -958.048694 0.293938 BFGS: 304 17:14:37 -958.087673 0.290644 BFGS: 305 17:14:37 -958.126213 0.287371 BFGS: 306 17:14:37 -958.164318 0.284119 BFGS: 307 17:14:38 -958.201990 0.280887 BFGS: 308 17:14:38 -958.239231 0.277673 BFGS: 309 17:14:38 -958.276044 0.274477 BFGS: 310 17:14:39 -958.312432 0.271323 BFGS: 311 17:14:39 -958.348408 0.268312 BFGS: 312 17:14:39 -958.383987 0.265368 BFGS: 313 17:14:40 -958.419175 0.262472 BFGS: 314 17:14:40 -958.453984 0.259663 BFGS: 315 17:14:41 -958.488419 0.256867 BFGS: 316 17:14:41 -958.522479 0.254021 BFGS: 317 17:14:42 -958.556140 0.250993 BFGS: 318 17:14:42 -958.589396 0.247961 BFGS: 319 17:14:43 -958.622246 0.244934 BFGS: 320 17:14:43 -958.654693 0.241912 BFGS: 321 17:14:43 -958.686736 0.238899 BFGS: 322 17:14:44 -958.718377 0.235895 BFGS: 323 17:14:44 -958.749617 0.232901 BFGS: 324 17:14:45 -958.780458 0.229917 BFGS: 325 17:14:46 -958.810901 0.226946 BFGS: 326 17:14:47 -958.840947 0.223986 BFGS: 327 17:14:47 -958.870599 0.221039 BFGS: 328 17:14:48 -958.899859 0.218104 BFGS: 329 17:14:49 -958.928726 0.215181 BFGS: 330 17:14:50 -958.957204 0.212272 BFGS: 331 17:14:50 -958.985294 0.209374 BFGS: 332 17:14:51 -959.012998 0.206490 BFGS: 333 17:14:51 -959.040311 0.203500 BFGS: 334 17:14:52 -959.067211 0.200455 BFGS: 335 17:14:53 -959.093700 0.197351 BFGS: 336 17:14:54 -959.119762 0.194103 BFGS: 337 17:14:55 -959.145392 0.190927 BFGS: 338 17:14:55 -959.170608 0.187827 BFGS: 339 17:14:55 -959.195411 0.184744 BFGS: 340 17:14:55 -959.219804 0.181674 BFGS: 341 17:14:56 -959.243789 0.178619 BFGS: 342 17:14:56 -959.267368 0.175576 BFGS: 343 17:14:57 -959.290542 0.172547 BFGS: 344 17:14:58 -959.313336 0.169908 BFGS: 345 17:14:58 -959.335802 0.167482 BFGS: 346 17:14:59 -959.357949 0.165084 BFGS: 347 17:14:59 -959.379779 0.162709 BFGS: 348 17:14:59 -959.401296 0.160352 BFGS: 349 17:14:59 -959.422501 0.158014 BFGS: 350 17:15:00 -959.443397 0.155693 BFGS: 351 17:15:00 -959.463984 0.153388 BFGS: 352 17:15:00 -959.484266 0.151097 BFGS: 353 17:15:01 -959.504245 0.148821 BFGS: 354 17:15:01 -959.523921 0.146559 BFGS: 355 17:15:01 -959.543297 0.144310 BFGS: 356 17:15:02 -959.562374 0.142074 BFGS: 357 17:15:02 -959.581155 0.139851 BFGS: 358 17:15:02 -959.599640 0.137641 BFGS: 359 17:15:02 -959.617832 0.135442 BFGS: 360 17:15:02 -959.635740 0.133366 BFGS: 361 17:15:03 -959.653382 0.131345 BFGS: 362 17:15:03 -959.670735 0.128969 BFGS: 363 17:15:03 -959.687767 0.126563 BFGS: 364 17:15:03 -959.704481 0.124140 BFGS: 365 17:15:03 -959.720864 0.121588 BFGS: 366 17:15:03 -959.736911 0.119056 BFGS: 367 17:15:03 -959.752623 0.116538 BFGS: 368 17:15:04 -959.768003 0.114034 BFGS: 369 17:15:04 -959.783051 0.111544 BFGS: 370 17:15:04 -959.797770 0.109068 BFGS: 371 17:15:04 -959.812161 0.106605 BFGS: 372 17:15:04 -959.826227 0.104154 BFGS: 373 17:15:04 -959.839967 0.101717 BFGS: 374 17:15:05 -959.853386 0.099292 BFGS: 375 17:15:05 -959.866482 0.096880 BFGS: 376 17:15:05 -959.879260 0.094480 BFGS: 377 17:15:06 -959.891719 0.092093 BFGS: 378 17:15:06 -959.903869 0.089818 BFGS: 379 17:15:07 -959.915722 0.087573 BFGS: 380 17:15:07 -959.927279 0.085345 BFGS: 381 17:15:08 -959.938543 0.083132 BFGS: 382 17:15:08 -959.949514 0.080934 BFGS: 383 17:15:09 -959.960196 0.078751 BFGS: 384 17:15:09 -959.970589 0.076582 BFGS: 385 17:15:10 -959.980688 0.074288 BFGS: 386 17:15:10 -959.990473 0.071927 BFGS: 387 17:15:10 -959.999933 0.069392 BFGS: 388 17:15:10 -960.009047 0.066819 BFGS: 389 17:15:10 -960.017818 0.064252 BFGS: 390 17:15:10 -960.026246 0.061695 BFGS: 391 17:15:10 -960.034319 0.058938 BFGS: 392 17:15:11 -960.042014 0.056152 BFGS: 393 17:15:11 -960.049333 0.053362 BFGS: 394 17:15:11 -960.056276 0.050568 BFGS: 395 17:15:11 -960.062845 0.047775 BFGS: 396 17:15:11 -960.069040 0.044985 BFGS: 397 17:15:11 -960.074863 0.042199 BFGS: 398 17:15:12 -960.080315 0.039418 BFGS: 399 17:15:12 -960.085403 0.036731 BFGS: 400 17:15:12 -960.090145 0.034114 BFGS: 401 17:15:12 -960.094522 0.031325 BFGS: 402 17:15:12 -960.098522 0.028527 BFGS: 403 17:15:12 -960.102144 0.025727 BFGS: 404 17:15:12 -960.105393 0.022971 BFGS: 405 17:15:12 -960.108276 0.020232 BFGS: 406 17:15:12 -960.110794 0.017499 BFGS: 407 17:15:13 -960.112948 0.014772 BFGS: 408 17:15:13 -960.114740 0.012052 BFGS: 409 17:15:13 -960.116172 0.009393 BFGS: 410 17:15:13 -960.117274 0.006998 BFGS: 411 17:15:13 -960.118058 0.004558 BFGS: 412 17:15:14 -960.118484 0.002848 BFGS: 413 17:15:14 -960.118559 0.001478 BFGS: 414 17:15:14 -960.118559 0.001213 BFGS: 415 17:15:14 -960.118561 0.000347 BFGS: 416 17:15:14 -960.118561 0.000278 BFGS: 417 17:15:15 -960.118561 0.000065 BFGS: 418 17:15:15 -960.118561 0.000012 BFGS: 419 17:15:15 -960.118561 0.000000 BFGS: 420 17:15:15 -960.118561 0.000000 BFGS: 421 17:15:16 -960.118561 0.000000 Minimization converged after 421 steps. Maximum force component: 1.9528071597857307e-10 eV/Angstrom Maximum stress component: 4.7629534331668515e-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 7.18482276e-33] [1.82676242e-01 5.00000000e-01 5.00000000e-01] [6.82676242e-01 5.00000000e-01 1.87625476e-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 8.63949865e-33] [1.00000000e+00 0.00000000e+00 8.17323758e-01] [5.00000000e-01 5.00000000e-01 1.82676242e-01] [5.00000000e-01 2.64711912e-33 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 1.38887031e-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 0.00000000e+00] [1.00000000e+00 1.82676242e-01 0.00000000e+00] [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 0.00000000e+00 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([[13.24153672524797, 4.0148792158743934e-32, -3.43704864024838e-32], [2.4529148884704764e-32, 13.24153672524797, -3.901876093567864e-18], [3.476573160991353e-32, -3.901876093567945e-18, 13.24153672524797]]) forces = [[ 4.98885914e-11 -1.63214541e-31 9.79287248e-31] [-4.98885914e-11 1.25131148e-30 1.95857450e-30] [-4.98885914e-11 -1.51264428e-43 1.74095511e-30] [ 4.98885914e-11 1.63214541e-31 2.17619388e-31] [-4.35238777e-31 4.98885914e-11 -1.48094525e-29] [ 2.61143266e-30 -4.98885914e-11 1.51120795e-29] [ 2.14899146e-30 -4.98885914e-11 1.47550477e-29] [-8.70477554e-31 4.98885914e-11 -1.53535010e-29] [-1.42812724e-31 -1.40477847e-29 4.98885914e-11] [-4.35238777e-31 1.67136222e-29 -4.98885914e-11] [-3.26429083e-31 1.53535010e-29 -4.98885914e-11] [-7.95670889e-31 -1.37757605e-29 4.98885914e-11] [ 8.70477554e-31 4.98885914e-11 -1.50270719e-29] [ 1.87696723e-30 -4.98885914e-11 1.03482551e-29] [ 2.28500358e-30 -4.98885914e-11 1.76929094e-29] [-1.30571633e-30 4.98885914e-11 -9.47777753e-30] [ 4.98885914e-11 -3.91714899e-30 8.70477554e-31] [-4.98885914e-11 -5.22286532e-30 4.35238777e-31] [-4.98885914e-11 3.37310052e-30 -4.35238777e-31] [ 4.98885914e-11 8.70477554e-31 4.89643624e-31] [-3.04667144e-30 1.35037362e-29 -4.98885914e-11] [ 5.44048471e-30 -1.31773071e-29 4.98885914e-11] [ 4.35238777e-30 -1.53535010e-29 4.98885914e-11] [-2.74744478e-30 1.48910598e-29 -4.98885914e-11] [ 4.98885914e-11 -3.53631506e-31 9.92888460e-31] [-4.98885914e-11 -4.35238777e-31 1.52333572e-30] [-4.98885914e-11 2.17619388e-31 1.82256238e-30] [ 4.98885914e-11 -1.49613330e-31 -8.70477554e-31] [ 5.44048471e-32 4.98885914e-11 -1.52446913e-29] [ 1.63214541e-30 -4.98885914e-11 1.53535010e-29] [ 2.28500358e-30 -4.98885914e-11 1.49182622e-29] [ 1.08809694e-30 4.98885914e-11 -1.44830235e-29] [ 4.98885914e-11 -6.09334288e-30 -1.30571633e-30] [-4.98885914e-11 -2.78824842e-30 7.14743679e-30] [-4.98885914e-11 3.91714899e-30 -1.19690664e-30] [ 4.98885914e-11 -1.74095511e-30 -8.70477554e-31] [-5.22286532e-30 1.73120755e-29 -4.98885914e-11] [-1.41452603e-30 -1.51358816e-29 4.98885914e-11] [-4.35238777e-30 -1.49182622e-29 4.98885914e-11] [-6.52858165e-31 1.73120755e-29 -4.98885914e-11] [-8.56876342e-31 -1.32861168e-29 4.98885914e-11] [ 5.44048471e-31 1.70944561e-29 -4.98885914e-11] [-3.26429083e-31 1.60063592e-29 -4.98885914e-11] [-7.61667860e-31 -1.31773071e-29 4.98885914e-11] [ 1.74095511e-30 4.98885914e-11 -2.20997021e-29] [ 4.35238777e-31 -4.98885914e-11 8.49849028e-30] [-6.52858165e-31 -4.98885914e-11 1.55711204e-29] [ 2.50262297e-30 4.98885914e-11 -1.95970791e-29] [ 2.61143266e-30 1.09339649e-11 -1.09339649e-11] [ 3.04667144e-30 -1.09339649e-11 -1.09339649e-11] [ 8.70477554e-31 1.09339649e-11 1.09339649e-11] [ 2.61143266e-30 -1.09339649e-11 1.09339649e-11] [-1.09339649e-11 -4.96286031e-30 1.09339649e-11] [-1.09339649e-11 1.75233766e-31 -1.09339649e-11] [ 1.09339649e-11 -4.52762154e-30 1.09339649e-11] [ 1.09339649e-11 2.35142765e-30 -1.09339649e-11] [ 1.09339649e-11 -1.09339649e-11 2.29702280e-30] [-1.09339649e-11 -1.09339649e-11 -2.00096012e-30] [ 1.09339649e-11 1.09339649e-11 -3.54833429e-30] [-1.09339649e-11 1.09339649e-11 -6.10472543e-31] [-2.61143266e-30 1.09339649e-11 -1.09339649e-11] [ 1.19690664e-30 -1.09339649e-11 -1.09339649e-11] [-6.52858165e-30 1.09339649e-11 1.09339649e-11] [ 5.44048471e-31 -1.09339649e-11 1.09339649e-11] [-1.09339649e-11 -1.92979009e-30 1.09339649e-11] [-1.09339649e-11 3.65714398e-30 -1.09339649e-11] [ 1.09339649e-11 -6.70381542e-30 1.09339649e-11] [ 1.09339649e-11 4.09238276e-30 -1.09339649e-11] [ 1.09339649e-11 -1.09339649e-11 5.39809909e-30] [-1.09339649e-11 -1.09339649e-11 3.43952459e-30] [ 1.09339649e-11 1.09339649e-11 -4.09238276e-30] [-1.09339649e-11 1.09339649e-11 -8.00953175e-30] [ 3.91714899e-30 1.09339649e-11 -1.09339649e-11] [ 6.09334288e-30 -1.09339649e-11 -1.09339649e-11] [-5.65810410e-30 1.09339649e-11 1.09339649e-11] [-2.28500358e-30 -1.09339649e-11 1.09339649e-11] [-1.09339649e-11 -2.35142765e-30 1.09339649e-11] [-1.09339649e-11 4.74524092e-30 -1.09339649e-11] [ 1.09339649e-11 -5.18047970e-30 1.09339649e-11] [ 1.09339649e-11 1.91618887e-30 -1.09339649e-11] [ 1.09339649e-11 -1.09339649e-11 5.04446758e-30] [-1.09339649e-11 -1.09339649e-11 2.78666643e-30] [ 1.09339649e-11 1.09339649e-11 -4.09238276e-30] [-1.09339649e-11 1.09339649e-11 -2.35142765e-30] [ 2.17619388e-30 1.09339649e-11 -1.09339649e-11] [-2.61143266e-30 -1.09339649e-11 -1.09339649e-11] [-1.30571633e-30 1.09339649e-11 1.09339649e-11] [ 2.61143266e-30 -1.09339649e-11 1.09339649e-11] [-1.09339649e-11 -2.52824340e-30 1.09339649e-11] [-1.09339649e-11 1.91618887e-30 -1.09339649e-11] [ 1.09339649e-11 -5.98635150e-30 1.09339649e-11] [ 1.09339649e-11 7.57429297e-30 -1.09339649e-11] [ 1.09339649e-11 -1.09339649e-11 2.35142765e-30] [-1.09339649e-11 -1.09339649e-11 4.09238276e-30] [ 1.09339649e-11 1.09339649e-11 -6.26857664e-30] [-1.09339649e-11 1.09339649e-11 -5.61571848e-30] [-6.32456348e-31 1.95280716e-10 -1.95280716e-10] [-8.74456414e-43 -1.95280716e-10 -1.95280716e-10] [-2.17619388e-31 1.95280716e-10 1.95280716e-10] [-2.82905205e-30 -1.95280716e-10 1.95280716e-10] [-1.95280716e-10 -5.62375411e-29 1.95280716e-10] [-1.95280716e-10 5.74888526e-29 -1.95280716e-10] [ 1.95280716e-10 -5.50134321e-29 1.95280716e-10] [ 1.95280716e-10 5.53670636e-29 -1.95280716e-10] [ 1.95280716e-10 -1.95280716e-10 5.88489738e-29] [-1.95280716e-10 -1.95280716e-10 5.79784963e-29] [ 1.95280716e-10 1.95280716e-10 -5.92842126e-29] [-1.95280716e-10 1.95280716e-10 -6.03587083e-29] [-1.64574663e-30 1.95280716e-10 -1.95280716e-10] [-4.35238777e-31 -1.95280716e-10 -1.95280716e-10] [ 1.30571633e-30 1.95280716e-10 1.95280716e-10] [ 2.61143266e-30 -1.95280716e-10 1.95280716e-10] [-1.95280716e-10 -5.79784963e-29 1.95280716e-10] [-1.95280716e-10 5.72712332e-29 -1.95280716e-10] [ 1.95280716e-10 -5.86313544e-29 1.95280716e-10] [ 1.95280716e-10 5.71080187e-29 -1.95280716e-10] [ 1.95280716e-10 -1.95280716e-10 5.93658199e-29] [-1.95280716e-10 -1.95280716e-10 5.73256381e-29] [ 1.95280716e-10 1.95280716e-10 -5.79784963e-29] [-1.95280716e-10 1.95280716e-10 -5.69720066e-29] [-3.01946902e-30 1.95280716e-10 -1.95280716e-10] [ 4.35238777e-31 -1.95280716e-10 -1.95280716e-10] [-8.70477554e-31 1.95280716e-10 1.95280716e-10] [-8.56876342e-31 -1.95280716e-10 1.95280716e-10] [-1.95280716e-10 -5.77608769e-29 1.95280716e-10] [-1.95280716e-10 5.54758733e-29 -1.95280716e-10] [ 1.95280716e-10 -6.10795725e-29 1.95280716e-10] [ 1.95280716e-10 5.44965860e-29 -1.95280716e-10] [ 1.95280716e-10 -1.95280716e-10 5.82233181e-29] [-1.95280716e-10 -1.95280716e-10 5.75432575e-29] [ 1.95280716e-10 1.95280716e-10 -5.80873060e-29] [-1.95280716e-10 1.95280716e-10 -5.80873060e-29] [-2.93786174e-30 1.95280716e-10 -1.95280716e-10] [ 4.35238777e-31 -1.95280716e-10 -1.95280716e-10] [-4.35238777e-31 1.95280716e-10 1.95280716e-10] [ 1.68655026e-30 -1.95280716e-10 1.95280716e-10] [-1.95280716e-10 -5.84137350e-29 1.95280716e-10] [-1.95280716e-10 5.60743266e-29 -1.95280716e-10] [ 1.95280716e-10 -5.92842126e-29 1.95280716e-10] [ 1.95280716e-10 5.97194514e-29 -1.95280716e-10] [ 1.95280716e-10 -1.95280716e-10 5.64551605e-29] [-1.95280716e-10 -1.95280716e-10 5.85225447e-29] [ 1.95280716e-10 1.95280716e-10 -5.79784963e-29] [-1.95280716e-10 1.95280716e-10 -5.96378441e-29]] stress = [-4.76295343e-12 -4.76295343e-12 -4.76295343e-12 8.96167631e-31 6.37369578e-33 -9.66327021e-51] energy per atom = -6.667490007423684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0