element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:45 1044.749517 690.4189 BFGS: 1 16:26:45 708.245040 450.7564 BFGS: 2 16:26:45 650.500582 439.3046 BFGS: 3 16:26:45 597.556187 403.1832 BFGS: 4 16:26:45 562.472667 377.7463 BFGS: 5 16:26:45 531.472795 355.8332 BFGS: 6 16:26:45 505.901035 337.8634 BFGS: 7 16:26:45 483.496558 322.2048 BFGS: 8 16:26:45 463.239407 308.0972 BFGS: 9 16:26:45 444.582286 295.1362 BFGS: 10 16:26:45 427.199249 283.0818 BFGS: 11 16:26:45 410.880014 271.7799 BFGS: 12 16:26:45 395.479913 261.1248 BFGS: 13 16:26:45 380.893861 251.0405 BFGS: 14 16:26:45 367.041875 241.4694 BFGS: 15 16:26:45 353.860591 232.3662 BFGS: 16 16:26:45 341.298072 223.6938 BFGS: 17 16:26:45 329.310528 215.4211 BFGS: 18 16:26:45 317.860170 207.5214 BFGS: 19 16:26:45 306.914221 199.9719 BFGS: 20 16:26:45 296.453837 192.7616 BFGS: 21 16:26:45 286.453594 185.8740 BFGS: 22 16:26:45 276.886124 179.2875 BFGS: 23 16:26:45 267.726249 172.9870 BFGS: 24 16:26:45 258.951638 166.9562 BFGS: 25 16:26:45 250.541392 161.1801 BFGS: 26 16:26:45 242.487398 155.6536 BFGS: 27 16:26:45 234.769384 150.3620 BFGS: 28 16:26:45 227.368554 145.2917 BFGS: 29 16:26:46 220.267723 140.4303 BFGS: 30 16:26:46 213.451097 135.7665 BFGS: 31 16:26:46 206.904038 131.2929 BFGS: 32 16:26:46 200.617423 127.0041 BFGS: 33 16:26:46 194.583477 122.8913 BFGS: 34 16:26:46 188.788342 118.9445 BFGS: 35 16:26:46 183.219371 115.1547 BFGS: 36 16:26:46 177.864944 111.5135 BFGS: 37 16:26:46 172.714328 108.0134 BFGS: 38 16:26:46 167.757568 104.6471 BFGS: 39 16:26:46 162.985392 101.4081 BFGS: 40 16:26:46 158.389143 98.2903 BFGS: 41 16:26:46 153.960716 95.2878 BFGS: 42 16:26:46 149.692502 92.3952 BFGS: 43 16:26:46 145.577347 89.6076 BFGS: 44 16:26:46 141.608512 86.9201 BFGS: 45 16:26:46 137.779638 84.3283 BFGS: 46 16:26:46 134.084719 81.8279 BFGS: 47 16:26:46 130.517993 79.4173 BFGS: 48 16:26:46 127.074268 77.0921 BFGS: 49 16:26:46 123.748370 74.8481 BFGS: 50 16:26:46 120.535682 72.6823 BFGS: 51 16:26:46 117.431831 70.5918 BFGS: 52 16:26:46 114.432331 68.5735 BFGS: 53 16:26:46 111.532920 66.6241 BFGS: 54 16:26:46 108.729547 64.7407 BFGS: 55 16:26:46 106.018360 62.9208 BFGS: 56 16:26:46 103.395690 61.1615 BFGS: 57 16:26:46 100.858045 59.4604 BFGS: 58 16:26:46 98.402099 57.8152 BFGS: 59 16:26:46 96.024683 56.2236 BFGS: 60 16:26:46 93.722729 54.6809 BFGS: 61 16:26:46 91.494419 53.1871 BFGS: 62 16:26:46 89.337575 51.7423 BFGS: 63 16:26:46 87.249301 50.3445 BFGS: 64 16:26:46 85.226855 48.9917 BFGS: 65 16:26:46 83.267636 47.6821 BFGS: 66 16:26:46 81.369178 46.4139 BFGS: 67 16:26:46 79.529138 45.1854 BFGS: 68 16:26:46 77.745193 43.9952 BFGS: 69 16:26:46 76.016943 42.8431 BFGS: 70 16:26:46 74.342305 41.7277 BFGS: 71 16:26:46 72.719142 40.6476 BFGS: 72 16:26:46 71.145433 39.6012 BFGS: 73 16:26:46 69.619261 38.5872 BFGS: 74 16:26:46 68.138803 37.6044 BFGS: 75 16:26:46 66.702331 36.6515 BFGS: 76 16:26:46 65.308198 35.7274 BFGS: 77 16:26:46 63.954839 34.8310 BFGS: 78 16:26:46 62.640703 33.9642 BFGS: 79 16:26:46 61.364109 33.1248 BFGS: 80 16:26:46 60.123670 32.3102 BFGS: 81 16:26:46 58.918102 31.5194 BFGS: 82 16:26:46 57.746181 30.7516 BFGS: 83 16:26:46 56.606736 30.0059 BFGS: 84 16:26:46 55.498648 29.2815 BFGS: 85 16:26:46 54.420844 28.5777 BFGS: 86 16:26:46 53.372299 27.8939 BFGS: 87 16:26:46 52.352031 27.2292 BFGS: 88 16:26:46 51.359097 26.5832 BFGS: 89 16:26:46 50.392596 25.9551 BFGS: 90 16:26:46 49.451660 25.3443 BFGS: 91 16:26:46 48.535457 24.7503 BFGS: 92 16:26:46 47.643189 24.1725 BFGS: 93 16:26:46 46.774089 23.6104 BFGS: 94 16:26:46 45.927419 23.0635 BFGS: 95 16:26:46 45.102470 22.5313 BFGS: 96 16:26:46 44.298560 22.0133 BFGS: 97 16:26:46 43.515033 21.5092 BFGS: 98 16:26:46 42.751256 21.0184 BFGS: 99 16:26:46 42.006622 20.5405 BFGS: 100 16:26:46 41.280545 20.0751 BFGS: 101 16:26:46 40.572460 19.6220 BFGS: 102 16:26:46 39.881823 19.1806 BFGS: 103 16:26:46 39.208108 18.7506 BFGS: 104 16:26:46 38.550726 18.3318 BFGS: 105 16:26:46 37.909170 17.9237 BFGS: 106 16:26:46 37.282970 17.5260 BFGS: 107 16:26:46 36.671675 17.1385 BFGS: 108 16:26:46 36.074846 16.7609 BFGS: 109 16:26:46 35.492063 16.3928 BFGS: 110 16:26:46 34.922835 16.0339 BFGS: 111 16:26:46 34.366976 15.6887 BFGS: 112 16:26:46 33.824133 15.3536 BFGS: 113 16:26:46 33.293883 15.0277 BFGS: 114 16:26:46 32.775814 14.7108 BFGS: 115 16:26:46 32.269534 14.4026 BFGS: 116 16:26:46 31.774662 14.1028 BFGS: 117 16:26:46 31.290837 13.8111 BFGS: 118 16:26:46 30.817708 13.5272 BFGS: 119 16:26:46 30.354941 13.2509 BFGS: 120 16:26:46 29.902214 12.9821 BFGS: 121 16:26:46 29.459217 12.7203 BFGS: 122 16:26:46 29.025651 12.4655 BFGS: 123 16:26:46 28.601232 12.2173 BFGS: 124 16:26:46 28.185683 11.9757 BFGS: 125 16:26:46 27.778739 11.7403 BFGS: 126 16:26:46 27.380146 11.5110 BFGS: 127 16:26:46 26.989657 11.2876 BFGS: 128 16:26:46 26.607035 11.0700 BFGS: 129 16:26:46 26.232054 10.8579 BFGS: 130 16:26:46 25.864493 10.6513 BFGS: 131 16:26:46 25.504141 10.4498 BFGS: 132 16:26:46 25.150794 10.2534 BFGS: 133 16:26:46 24.804255 10.0620 BFGS: 134 16:26:46 24.464335 9.8753 BFGS: 135 16:26:46 24.130851 9.6932 BFGS: 136 16:26:46 23.803626 9.5157 BFGS: 137 16:26:46 23.482490 9.3426 BFGS: 138 16:26:46 23.167280 9.1736 BFGS: 139 16:26:46 22.857835 9.0088 BFGS: 140 16:26:46 22.554004 8.8481 BFGS: 141 16:26:46 22.255638 8.6912 BFGS: 142 16:26:46 21.962595 8.5381 BFGS: 143 16:26:46 21.674736 8.3886 BFGS: 144 16:26:46 21.391928 8.2428 BFGS: 145 16:26:46 21.114043 8.1004 BFGS: 146 16:26:46 20.840955 7.9613 BFGS: 147 16:26:46 20.572545 7.8256 BFGS: 148 16:26:46 20.308697 7.6930 BFGS: 149 16:26:46 20.049296 7.5636 BFGS: 150 16:26:46 19.794235 7.4371 BFGS: 151 16:26:46 19.543408 7.3136 BFGS: 152 16:26:46 19.296714 7.1929 BFGS: 153 16:26:46 19.054053 7.0750 BFGS: 154 16:26:46 18.815330 6.9599 BFGS: 155 16:26:46 18.580453 6.8473 BFGS: 156 16:26:46 18.349331 6.7373 BFGS: 157 16:26:46 18.121879 6.6297 BFGS: 158 16:26:46 17.898013 6.5246 BFGS: 159 16:26:46 17.677650 6.4218 BFGS: 160 16:26:46 17.460712 6.3214 BFGS: 161 16:26:46 17.247123 6.2231 BFGS: 162 16:26:46 17.036808 6.1271 BFGS: 163 16:26:46 16.829696 6.0331 BFGS: 164 16:26:47 16.625717 5.9412 BFGS: 165 16:26:47 16.424803 5.8513 BFGS: 166 16:26:47 16.226889 5.7633 BFGS: 167 16:26:47 16.031894 5.6767 BFGS: 168 16:26:47 15.839755 5.5919 BFGS: 169 16:26:47 15.650412 5.5090 BFGS: 170 16:26:47 15.463805 5.4279 BFGS: 171 16:26:47 15.279848 5.3485 BFGS: 172 16:26:47 15.098426 5.2707 BFGS: 173 16:26:47 14.919486 5.1946 BFGS: 174 16:26:47 14.742977 5.1201 BFGS: 175 16:26:47 14.568850 5.0471 BFGS: 176 16:26:47 14.397058 4.9756 BFGS: 177 16:26:47 14.227553 4.9056 BFGS: 178 16:26:47 14.060290 4.8371 BFGS: 179 16:26:47 13.895226 4.7699 BFGS: 180 16:26:47 13.732318 4.7042 BFGS: 181 16:26:47 13.571524 4.6397 BFGS: 182 16:26:47 13.412804 4.5765 BFGS: 183 16:26:47 13.256119 4.5146 BFGS: 184 16:26:47 13.101430 4.4540 BFGS: 185 16:26:47 12.948701 4.3945 BFGS: 186 16:26:47 12.797894 4.3363 BFGS: 187 16:26:47 12.648975 4.2791 BFGS: 188 16:26:47 12.501910 4.2231 BFGS: 189 16:26:47 12.356664 4.1682 BFGS: 190 16:26:47 12.213206 4.1144 BFGS: 191 16:26:47 12.071504 4.0616 BFGS: 192 16:26:47 11.931526 4.0098 BFGS: 193 16:26:47 11.793244 3.9590 BFGS: 194 16:26:47 11.656627 3.9092 BFGS: 195 16:26:47 11.521646 3.8603 BFGS: 196 16:26:47 11.388275 3.8123 BFGS: 197 16:26:47 11.256486 3.7652 BFGS: 198 16:26:47 11.126252 3.7190 BFGS: 199 16:26:47 10.997548 3.6737 BFGS: 200 16:26:47 10.870348 3.6292 BFGS: 201 16:26:47 10.744628 3.5856 BFGS: 202 16:26:47 10.620363 3.5427 BFGS: 203 16:26:47 10.497532 3.5006 BFGS: 204 16:26:47 10.376110 3.4593 BFGS: 205 16:26:47 10.256075 3.4187 BFGS: 206 16:26:47 10.137406 3.3789 BFGS: 207 16:26:47 10.020081 3.3397 BFGS: 208 16:26:47 9.904080 3.3013 BFGS: 209 16:26:47 9.789383 3.2635 BFGS: 210 16:26:47 9.675969 3.2264 BFGS: 211 16:26:47 9.563819 3.1900 BFGS: 212 16:26:47 9.452915 3.1541 BFGS: 213 16:26:47 9.343238 3.1189 BFGS: 214 16:26:47 9.234770 3.0843 BFGS: 215 16:26:47 9.127493 3.0503 BFGS: 216 16:26:47 9.021390 3.0169 BFGS: 217 16:26:47 8.916445 2.9841 BFGS: 218 16:26:47 8.812640 2.9518 BFGS: 219 16:26:47 8.709961 2.9200 BFGS: 220 16:26:47 8.608390 2.8888 BFGS: 221 16:26:47 8.507913 2.8581 BFGS: 222 16:26:47 8.408514 2.8278 BFGS: 223 16:26:47 8.310179 2.7981 BFGS: 224 16:26:47 8.212893 2.7689 BFGS: 225 16:26:47 8.116643 2.7401 BFGS: 226 16:26:47 8.021414 2.7119 BFGS: 227 16:26:47 7.927192 2.6840 BFGS: 228 16:26:47 7.833966 2.6566 BFGS: 229 16:26:47 7.741721 2.6296 BFGS: 230 16:26:47 7.650445 2.6031 BFGS: 231 16:26:47 7.560125 2.5770 BFGS: 232 16:26:47 7.470750 2.5513 BFGS: 233 16:26:47 7.382307 2.5259 BFGS: 234 16:26:47 7.294785 2.5010 BFGS: 235 16:26:47 7.208172 2.4764 BFGS: 236 16:26:47 7.122457 2.4523 BFGS: 237 16:26:47 7.037629 2.4284 BFGS: 238 16:26:47 6.953677 2.4050 BFGS: 239 16:26:47 6.870591 2.3819 BFGS: 240 16:26:47 6.788360 2.3591 BFGS: 241 16:26:47 6.706974 2.3367 BFGS: 242 16:26:47 6.626424 2.3146 BFGS: 243 16:26:47 6.546698 2.2928 BFGS: 244 16:26:47 6.467788 2.2713 BFGS: 245 16:26:47 6.389685 2.2501 BFGS: 246 16:26:47 6.312379 2.2293 BFGS: 247 16:26:47 6.235861 2.2087 BFGS: 248 16:26:47 6.160122 2.1884 BFGS: 249 16:26:47 6.085153 2.1684 BFGS: 250 16:26:47 6.010947 2.1487 BFGS: 251 16:26:47 5.937493 2.1292 BFGS: 252 16:26:47 5.864786 2.1100 BFGS: 253 16:26:47 5.792815 2.0911 BFGS: 254 16:26:47 5.721573 2.0724 BFGS: 255 16:26:47 5.651053 2.0540 BFGS: 256 16:26:47 5.581247 2.0358 BFGS: 257 16:26:47 5.512147 2.0179 BFGS: 258 16:26:47 5.443746 2.0002 BFGS: 259 16:26:47 5.376036 1.9827 BFGS: 260 16:26:47 5.309010 1.9654 BFGS: 261 16:26:47 5.242663 1.9484 BFGS: 262 16:26:47 5.176985 1.9316 BFGS: 263 16:26:47 5.111972 1.9150 BFGS: 264 16:26:47 5.047615 1.8986 BFGS: 265 16:26:47 4.983909 1.8824 BFGS: 266 16:26:47 4.920848 1.8664 BFGS: 267 16:26:47 4.858424 1.8506 BFGS: 268 16:26:47 4.796632 1.8350 BFGS: 269 16:26:47 4.735465 1.8195 BFGS: 270 16:26:47 4.674918 1.8043 BFGS: 271 16:26:47 4.614985 1.7892 BFGS: 272 16:26:47 4.555659 1.7744 BFGS: 273 16:26:47 4.496935 1.7596 BFGS: 274 16:26:47 4.438808 1.7451 BFGS: 275 16:26:47 4.381272 1.7307 BFGS: 276 16:26:47 4.324322 1.7165 BFGS: 277 16:26:47 4.267951 1.7025 BFGS: 278 16:26:47 4.212156 1.6886 BFGS: 279 16:26:47 4.156930 1.6748 BFGS: 280 16:26:47 4.102269 1.6612 BFGS: 281 16:26:47 4.048168 1.6478 BFGS: 282 16:26:47 3.994621 1.6345 BFGS: 283 16:26:47 3.941624 1.6213 BFGS: 284 16:26:47 3.889173 1.6083 BFGS: 285 16:26:47 3.837261 1.5954 BFGS: 286 16:26:47 3.785886 1.5827 BFGS: 287 16:26:47 3.735041 1.5701 BFGS: 288 16:26:47 3.684724 1.5576 BFGS: 289 16:26:47 3.634928 1.5452 BFGS: 290 16:26:47 3.585650 1.5330 BFGS: 291 16:26:47 3.536886 1.5209 BFGS: 292 16:26:47 3.488632 1.5089 BFGS: 293 16:26:47 3.440882 1.4970 BFGS: 294 16:26:47 3.393634 1.4852 BFGS: 295 16:26:47 3.346883 1.4736 BFGS: 296 16:26:47 3.300625 1.4620 BFGS: 297 16:26:47 3.254856 1.4506 BFGS: 298 16:26:47 3.209572 1.4393 BFGS: 299 16:26:47 3.164769 1.4280 BFGS: 300 16:26:47 3.120432 1.4169 BFGS: 301 16:26:47 3.076557 1.4059 BFGS: 302 16:26:47 3.033140 1.3950 BFGS: 303 16:26:47 2.990177 1.3841 BFGS: 304 16:26:47 2.947666 1.3734 BFGS: 305 16:26:47 2.905601 1.3628 BFGS: 306 16:26:47 2.863981 1.3522 BFGS: 307 16:26:47 2.822801 1.3418 BFGS: 308 16:26:47 2.782059 1.3314 BFGS: 309 16:26:47 2.741750 1.3212 BFGS: 310 16:26:47 2.701872 1.3110 BFGS: 311 16:26:47 2.662420 1.3009 BFGS: 312 16:26:47 2.623393 1.2908 BFGS: 313 16:26:47 2.584787 1.2809 BFGS: 314 16:26:47 2.546598 1.2710 BFGS: 315 16:26:47 2.508824 1.2613 BFGS: 316 16:26:47 2.471461 1.2512 BFGS: 317 16:26:47 2.434480 1.2377 BFGS: 318 16:26:47 2.397887 1.2244 BFGS: 319 16:26:47 2.361679 1.2111 BFGS: 320 16:26:47 2.325852 1.1980 BFGS: 321 16:26:47 2.290405 1.1849 BFGS: 322 16:26:47 2.255333 1.1720 BFGS: 323 16:26:47 2.220633 1.1591 BFGS: 324 16:26:47 2.186304 1.1463 BFGS: 325 16:26:47 2.152340 1.1337 BFGS: 326 16:26:47 2.118741 1.1211 BFGS: 327 16:26:47 2.085502 1.1086 BFGS: 328 16:26:47 2.052622 1.0962 BFGS: 329 16:26:47 2.020096 1.0838 BFGS: 330 16:26:47 1.987923 1.0716 BFGS: 331 16:26:47 1.956100 1.0594 BFGS: 332 16:26:47 1.924623 1.0474 BFGS: 333 16:26:47 1.893492 1.0354 BFGS: 334 16:26:47 1.862701 1.0235 BFGS: 335 16:26:47 1.832250 1.0116 BFGS: 336 16:26:47 1.802136 0.9999 BFGS: 337 16:26:47 1.772356 0.9882 BFGS: 338 16:26:47 1.742907 0.9766 BFGS: 339 16:26:47 1.713787 0.9651 BFGS: 340 16:26:47 1.684995 0.9536 BFGS: 341 16:26:47 1.656526 0.9422 BFGS: 342 16:26:47 1.628380 0.9309 BFGS: 343 16:26:47 1.600553 0.9197 BFGS: 344 16:26:47 1.573044 0.9085 BFGS: 345 16:26:47 1.545849 0.8974 BFGS: 346 16:26:47 1.518968 0.8864 BFGS: 347 16:26:47 1.492397 0.8754 BFGS: 348 16:26:47 1.466134 0.8645 BFGS: 349 16:26:47 1.440178 0.8537 BFGS: 350 16:26:47 1.414525 0.8429 BFGS: 351 16:26:47 1.389175 0.8322 BFGS: 352 16:26:47 1.364125 0.8216 BFGS: 353 16:26:47 1.339372 0.8110 BFGS: 354 16:26:47 1.314915 0.8005 BFGS: 355 16:26:47 1.290752 0.7900 BFGS: 356 16:26:48 1.266881 0.7796 BFGS: 357 16:26:48 1.243299 0.7693 BFGS: 358 16:26:48 1.220005 0.7590 BFGS: 359 16:26:48 1.196997 0.7488 BFGS: 360 16:26:48 1.174273 0.7386 BFGS: 361 16:26:48 1.151831 0.7285 BFGS: 362 16:26:48 1.129670 0.7184 BFGS: 363 16:26:48 1.107786 0.7084 BFGS: 364 16:26:48 1.086179 0.6985 BFGS: 365 16:26:48 1.064847 0.6886 BFGS: 366 16:26:48 1.043788 0.6788 BFGS: 367 16:26:48 1.023000 0.6690 BFGS: 368 16:26:48 1.002481 0.6593 BFGS: 369 16:26:48 0.982230 0.6496 BFGS: 370 16:26:48 0.962245 0.6399 BFGS: 371 16:26:48 0.942524 0.6304 BFGS: 372 16:26:48 0.923066 0.6208 BFGS: 373 16:26:48 0.903868 0.6114 BFGS: 374 16:26:48 0.884930 0.6019 BFGS: 375 16:26:48 0.866249 0.5925 BFGS: 376 16:26:48 0.847825 0.5832 BFGS: 377 16:26:48 0.829654 0.5739 BFGS: 378 16:26:48 0.811737 0.5647 BFGS: 379 16:26:48 0.794070 0.5555 BFGS: 380 16:26:48 0.776654 0.5463 BFGS: 381 16:26:48 0.759485 0.5372 BFGS: 382 16:26:48 0.742563 0.5282 BFGS: 383 16:26:48 0.725886 0.5191 BFGS: 384 16:26:48 0.709453 0.5102 BFGS: 385 16:26:48 0.693262 0.5012 BFGS: 386 16:26:48 0.677311 0.4924 BFGS: 387 16:26:48 0.661600 0.4835 BFGS: 388 16:26:48 0.646126 0.4747 BFGS: 389 16:26:48 0.630888 0.4660 BFGS: 390 16:26:48 0.615885 0.4572 BFGS: 391 16:26:48 0.601116 0.4486 BFGS: 392 16:26:48 0.586579 0.4399 BFGS: 393 16:26:48 0.572272 0.4313 BFGS: 394 16:26:48 0.558194 0.4238 BFGS: 395 16:26:48 0.544345 0.4176 BFGS: 396 16:26:48 0.530722 0.4115 BFGS: 397 16:26:48 0.517324 0.4054 BFGS: 398 16:26:48 0.504150 0.3993 BFGS: 399 16:26:48 0.491198 0.3933 BFGS: 400 16:26:48 0.478468 0.3873 BFGS: 401 16:26:48 0.465958 0.3814 BFGS: 402 16:26:48 0.453666 0.3755 BFGS: 403 16:26:48 0.441591 0.3696 BFGS: 404 16:26:48 0.429733 0.3638 BFGS: 405 16:26:48 0.418089 0.3580 BFGS: 406 16:26:48 0.406659 0.3522 BFGS: 407 16:26:48 0.395441 0.3465 BFGS: 408 16:26:48 0.384434 0.3408 BFGS: 409 16:26:48 0.373637 0.3351 BFGS: 410 16:26:48 0.363048 0.3295 BFGS: 411 16:26:48 0.352667 0.3239 BFGS: 412 16:26:48 0.342492 0.3184 BFGS: 413 16:26:48 0.332521 0.3128 BFGS: 414 16:26:48 0.322755 0.3074 BFGS: 415 16:26:48 0.313191 0.3019 BFGS: 416 16:26:48 0.303828 0.2965 BFGS: 417 16:26:48 0.294666 0.2911 BFGS: 418 16:26:48 0.285702 0.2858 BFGS: 419 16:26:48 0.276936 0.2805 BFGS: 420 16:26:48 0.268367 0.2753 BFGS: 421 16:26:48 0.259993 0.2700 BFGS: 422 16:26:48 0.251814 0.2649 BFGS: 423 16:26:48 0.243828 0.2597 BFGS: 424 16:26:48 0.236034 0.2546 BFGS: 425 16:26:48 0.228430 0.2496 BFGS: 426 16:26:48 0.221017 0.2445 BFGS: 427 16:26:48 0.213792 0.2396 BFGS: 428 16:26:48 0.206754 0.2346 BFGS: 429 16:26:48 0.199903 0.2297 BFGS: 430 16:26:48 0.193237 0.2249 BFGS: 431 16:26:48 0.186756 0.2201 BFGS: 432 16:26:48 0.180457 0.2153 BFGS: 433 16:26:48 0.174340 0.2106 BFGS: 434 16:26:48 0.168403 0.2059 BFGS: 435 16:26:48 0.162646 0.2013 BFGS: 436 16:26:48 0.157068 0.1967 BFGS: 437 16:26:48 0.151667 0.1922 BFGS: 438 16:26:48 0.146442 0.1877 BFGS: 439 16:26:48 0.141392 0.1833 BFGS: 440 16:26:48 0.136516 0.1789 BFGS: 441 16:26:48 0.131812 0.1746 BFGS: 442 16:26:48 0.127281 0.1704 BFGS: 443 16:26:48 0.122919 0.1662 BFGS: 444 16:26:48 0.118727 0.1621 BFGS: 445 16:26:48 0.114703 0.1580 BFGS: 446 16:26:48 0.110845 0.1541 BFGS: 447 16:26:48 0.107153 0.1502 BFGS: 448 16:26:48 0.103626 0.1463 BFGS: 449 16:26:48 0.100261 0.1426 BFGS: 450 16:26:48 0.097059 0.1390 BFGS: 451 16:26:48 0.093986 0.1361 BFGS: 452 16:26:48 0.090970 0.1334 BFGS: 453 16:26:48 0.088006 0.1308 BFGS: 454 16:26:48 0.085094 0.1281 BFGS: 455 16:26:48 0.082234 0.1255 BFGS: 456 16:26:48 0.079427 0.1229 BFGS: 457 16:26:48 0.076671 0.1203 BFGS: 458 16:26:48 0.073968 0.1177 BFGS: 459 16:26:48 0.071316 0.1152 BFGS: 460 16:26:48 0.068716 0.1126 BFGS: 461 16:26:48 0.066167 0.1100 BFGS: 462 16:26:48 0.063669 0.1075 BFGS: 463 16:26:48 0.061223 0.1049 BFGS: 464 16:26:48 0.058828 0.1024 BFGS: 465 16:26:48 0.056484 0.0999 BFGS: 466 16:26:48 0.054191 0.0974 BFGS: 467 16:26:48 0.051949 0.0949 BFGS: 468 16:26:48 0.049758 0.0924 BFGS: 469 16:26:48 0.047617 0.0899 BFGS: 470 16:26:48 0.045526 0.0875 BFGS: 471 16:26:48 0.043486 0.0850 BFGS: 472 16:26:48 0.041497 0.0826 BFGS: 473 16:26:48 0.039557 0.0801 BFGS: 474 16:26:48 0.037667 0.0777 BFGS: 475 16:26:48 0.035827 0.0753 BFGS: 476 16:26:48 0.034037 0.0729 BFGS: 477 16:26:48 0.032296 0.0705 BFGS: 478 16:26:48 0.030605 0.0681 BFGS: 479 16:26:48 0.028964 0.0657 BFGS: 480 16:26:48 0.027371 0.0633 BFGS: 481 16:26:48 0.025828 0.0610 BFGS: 482 16:26:48 0.024334 0.0586 BFGS: 483 16:26:48 0.022888 0.0563 BFGS: 484 16:26:48 0.021491 0.0539 BFGS: 485 16:26:48 0.020143 0.0516 BFGS: 486 16:26:48 0.018844 0.0493 BFGS: 487 16:26:48 0.017592 0.0470 BFGS: 488 16:26:48 0.016389 0.0457 BFGS: 489 16:26:48 0.015234 0.0445 BFGS: 490 16:26:48 0.014127 0.0433 BFGS: 491 16:26:48 0.013068 0.0421 BFGS: 492 16:26:48 0.012056 0.0408 BFGS: 493 16:26:48 0.011092 0.0396 BFGS: 494 16:26:48 0.010176 0.0384 BFGS: 495 16:26:48 0.009306 0.0372 BFGS: 496 16:26:48 0.008484 0.0360 BFGS: 497 16:26:48 0.007708 0.0348 BFGS: 498 16:26:48 0.006979 0.0336 BFGS: 499 16:26:48 0.006297 0.0324 BFGS: 500 16:26:48 0.005661 0.0312 BFGS: 501 16:26:48 0.005071 0.0300 BFGS: 502 16:26:48 0.004527 0.0288 BFGS: 503 16:26:48 0.004030 0.0276 BFGS: 504 16:26:48 0.003577 0.0264 BFGS: 505 16:26:48 0.003170 0.0252 BFGS: 506 16:26:48 0.002808 0.0240 BFGS: 507 16:26:48 0.002491 0.0229 BFGS: 508 16:26:48 0.002218 0.0217 BFGS: 509 16:26:48 0.001989 0.0205 BFGS: 510 16:26:48 0.001803 0.0193 BFGS: 511 16:26:48 0.001660 0.0181 BFGS: 512 16:26:48 0.001559 0.0169 BFGS: 513 16:26:48 0.001497 0.0157 BFGS: 514 16:26:48 0.001470 0.0145 BFGS: 515 16:26:48 0.001457 0.0143 BFGS: 516 16:26:48 0.001378 0.0139 BFGS: 517 16:26:48 0.001301 0.0135 BFGS: 518 16:26:48 0.001226 0.0131 BFGS: 519 16:26:48 0.001154 0.0127 BFGS: 520 16:26:48 0.001083 0.0123 BFGS: 521 16:26:48 0.001015 0.0119 BFGS: 522 16:26:48 0.000949 0.0115 BFGS: 523 16:26:48 0.000886 0.0111 BFGS: 524 16:26:48 0.000824 0.0107 BFGS: 525 16:26:48 0.000765 0.0103 BFGS: 526 16:26:48 0.000707 0.0099 BFGS: 527 16:26:48 0.000652 0.0095 BFGS: 528 16:26:48 0.000600 0.0091 BFGS: 529 16:26:48 0.000549 0.0087 BFGS: 530 16:26:48 0.000501 0.0083 BFGS: 531 16:26:48 0.000455 0.0079 BFGS: 532 16:26:48 0.000411 0.0075 BFGS: 533 16:26:48 0.000370 0.0071 BFGS: 534 16:26:48 0.000330 0.0067 BFGS: 535 16:26:48 0.000293 0.0063 BFGS: 536 16:26:48 0.000258 0.0059 BFGS: 537 16:26:48 0.000226 0.0055 BFGS: 538 16:26:48 0.000195 0.0051 BFGS: 539 16:26:48 0.000167 0.0047 BFGS: 540 16:26:48 0.000141 0.0044 BFGS: 541 16:26:48 0.000117 0.0040 BFGS: 542 16:26:48 0.000096 0.0036 BFGS: 543 16:26:48 0.000076 0.0032 BFGS: 544 16:26:48 0.000059 0.0028 BFGS: 545 16:26:48 0.000044 0.0024 BFGS: 546 16:26:48 0.000032 0.0021 BFGS: 547 16:26:48 0.000021 0.0017 BFGS: 548 16:26:48 0.000013 0.0013 BFGS: 549 16:26:48 0.000006 0.0009 BFGS: 550 16:26:48 0.000002 0.0005 BFGS: 551 16:26:48 0.000000 0.0002 BFGS: 552 16:26:48 0.000000 0.0000 BFGS: 553 16:26:48 0.000000 0.0000 Minimization converged after 553 steps. Maximum force component: 2.44242450362309e-10 eV/Angstrom Maximum stress component: 2.831194076592822e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 2.72223294e-01 2.50000000e-01] [4.08720480e-34 7.27776706e-01 7.50000000e-01] [5.00000000e-01 7.72223294e-01 2.50000000e-01] [5.00000000e-01 2.27776706e-01 7.50000000e-01] [3.26785245e-01 2.48241656e-01 2.50000000e-01] [6.73214755e-01 7.51758344e-01 7.50000000e-01] [6.73214755e-01 2.48241656e-01 2.50000000e-01] [3.26785245e-01 7.51758344e-01 7.50000000e-01] [8.26785245e-01 7.48241656e-01 2.50000000e-01] [1.73214755e-01 2.51758344e-01 7.50000000e-01] [1.73214755e-01 7.48241656e-01 2.50000000e-01] [8.26785245e-01 2.51758344e-01 7.50000000e-01]] cellpar = Cell([[16.80571466358278, -2.1185874307702658e-34, 0.0], [-5.4115495931735604e-36, 12.473257301739332, 0.0], [0.0, 0.0, 18.081065515874762]]) forces = [[ 1.03573213e-31 2.66066649e-11 0.00000000e+00] [-5.17866066e-32 -2.66066649e-11 0.00000000e+00] [ 1.03573213e-31 2.66066649e-11 0.00000000e+00] [-5.17866066e-32 -2.66066649e-11 0.00000000e+00] [ 2.44242450e-10 -1.33033324e-11 0.00000000e+00] [-2.44242450e-10 1.33033324e-11 0.00000000e+00] [-2.44242450e-10 -1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 -1.33033324e-11 0.00000000e+00] [-2.44242450e-10 1.33033324e-11 0.00000000e+00] [-2.44242450e-10 -1.33033324e-11 0.00000000e+00] [ 2.44242450e-10 1.33033324e-11 0.00000000e+00]] stress = [-2.83119408e-12 -8.39939937e-15 0.00000000e+00 0.00000000e+00 0.00000000e+00 -4.59381629e-37] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0