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