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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 15:22:29 -85.515252 0.9237 BFGS: 1 15:22:30 -85.789342 0.9131 BFGS: 2 15:22:30 -86.345244 0.8931 BFGS: 3 15:22:30 -86.628615 0.8846 BFGS: 4 15:22:31 -86.899884 0.8792 BFGS: 5 15:22:31 -87.194690 0.8756 BFGS: 6 15:22:31 -87.507264 0.8738 BFGS: 7 15:22:31 -87.829978 0.8738 BFGS: 8 15:22:32 -88.157142 0.8757 BFGS: 9 15:22:33 -88.485229 0.8792 BFGS: 10 15:22:34 -88.813022 0.8837 BFGS: 11 15:22:34 -89.140981 0.8896 BFGS: 12 15:22:35 -89.471890 0.8974 BFGS: 13 15:22:36 -89.806598 0.9061 BFGS: 14 15:22:36 -90.148012 0.9155 BFGS: 15 15:22:37 -90.497957 0.9246 BFGS: 16 15:22:37 -90.858321 0.9335 BFGS: 17 15:22:37 -91.230190 0.9420 BFGS: 18 15:22:37 -91.614037 0.9502 BFGS: 19 15:22:38 -92.009887 0.9711 BFGS: 20 15:22:38 -92.417440 1.0446 BFGS: 21 15:22:38 -92.836172 1.1138 BFGS: 22 15:22:38 -93.265406 1.1787 BFGS: 23 15:22:39 -93.704367 1.2393 BFGS: 24 15:22:39 -94.152227 1.2956 BFGS: 25 15:22:39 -94.608050 1.3476 BFGS: 26 15:22:39 -95.071025 1.3951 BFGS: 27 15:22:40 -95.541057 1.4378 BFGS: 28 15:22:40 -96.016505 1.4758 BFGS: 29 15:22:40 -96.496243 1.5092 BFGS: 30 15:22:41 -96.979403 1.5377 BFGS: 31 15:22:42 -97.465238 1.5616 BFGS: 32 15:22:43 -97.953058 1.5807 BFGS: 33 15:22:43 -98.442191 1.5951 BFGS: 34 15:22:44 -98.931959 1.6047 BFGS: 35 15:22:44 -99.421660 1.6095 BFGS: 36 15:22:45 -99.910555 1.6096 BFGS: 37 15:22:45 -100.397853 1.6048 BFGS: 38 15:22:45 -100.882759 1.5957 BFGS: 39 15:22:46 -101.364503 1.5814 BFGS: 40 15:22:46 -101.842058 1.5614 BFGS: 41 15:22:47 -102.314901 1.5362 BFGS: 42 15:22:47 -102.782094 1.5057 BFGS: 43 15:22:48 -103.241136 1.4702 BFGS: 44 15:22:48 -103.690315 1.4298 BFGS: 45 15:22:49 -104.128130 1.3845 BFGS: 46 15:22:49 -104.553115 1.3346 BFGS: 47 15:22:49 -104.963808 1.2801 BFGS: 48 15:22:50 -105.358765 1.2213 BFGS: 49 15:22:50 -105.736591 1.1584 BFGS: 50 15:22:51 -106.095985 1.0916 BFGS: 51 15:22:52 -106.435785 1.0212 BFGS: 52 15:22:52 -106.755022 0.9475 BFGS: 53 15:22:53 -107.052957 0.8710 BFGS: 54 15:22:53 -107.329135 0.8079 BFGS: 55 15:22:54 -107.583413 0.7904 BFGS: 56 15:22:54 -107.815990 0.7730 BFGS: 57 15:22:55 -108.027421 0.7558 BFGS: 58 15:22:55 -108.218615 0.7387 BFGS: 59 15:22:55 -108.390822 0.7220 BFGS: 60 15:22:56 -108.545597 0.7055 BFGS: 61 15:22:56 -108.684748 0.6895 BFGS: 62 15:22:56 -108.810262 0.6739 BFGS: 63 15:22:57 -108.924220 0.6588 BFGS: 64 15:22:57 -109.028690 0.6443 BFGS: 65 15:22:57 -109.125628 0.6303 BFGS: 66 15:22:57 -109.216785 0.6170 BFGS: 67 15:22:57 -109.303646 0.6043 BFGS: 68 15:22:58 -109.387395 0.5923 BFGS: 69 15:22:58 -109.468930 0.5810 BFGS: 70 15:22:58 -109.548894 0.5703 BFGS: 71 15:22:58 -109.627728 0.5602 BFGS: 72 15:22:58 -109.705719 0.5507 BFGS: 73 15:22:59 -109.783054 0.5418 BFGS: 74 15:22:59 -109.859850 0.5334 BFGS: 75 15:22:59 -109.936184 0.5254 BFGS: 76 15:22:59 -110.012112 0.5179 BFGS: 77 15:23:00 -110.087673 0.5107 BFGS: 78 15:23:00 -110.162904 0.5038 BFGS: 79 15:23:00 -110.237834 0.5087 BFGS: 80 15:23:00 -110.312489 0.5175 BFGS: 81 15:23:00 -110.386892 0.5250 BFGS: 82 15:23:01 -110.461065 0.5314 BFGS: 83 15:23:01 -110.535025 0.5367 BFGS: 84 15:23:01 -110.608787 0.5412 BFGS: 85 15:23:01 -110.682361 0.5448 BFGS: 86 15:23:02 -110.755758 0.5479 BFGS: 87 15:23:02 -110.828982 0.5503 BFGS: 88 15:23:02 -110.902038 0.5522 BFGS: 89 15:23:02 -110.974928 0.5536 BFGS: 90 15:23:03 -111.047650 0.5545 BFGS: 91 15:23:03 -111.120203 0.5551 BFGS: 92 15:23:03 -111.192582 0.5553 BFGS: 93 15:23:03 -111.264783 0.5552 BFGS: 94 15:23:03 -111.336798 0.5548 BFGS: 95 15:23:04 -111.408622 0.5542 BFGS: 96 15:23:04 -111.480244 0.5532 BFGS: 97 15:23:04 -111.551657 0.5521 BFGS: 98 15:23:04 -111.622849 0.5507 BFGS: 99 15:23:05 -111.693812 0.5491 BFGS: 100 15:23:05 -111.764533 0.5474 BFGS: 101 15:23:05 -111.835003 0.5454 BFGS: 102 15:23:05 -111.905210 0.5434 BFGS: 103 15:23:06 -111.975141 0.5411 BFGS: 104 15:23:06 -112.044786 0.5387 BFGS: 105 15:23:06 -112.114133 0.5362 BFGS: 106 15:23:06 -112.183171 0.5336 BFGS: 107 15:23:06 -112.251886 0.5308 BFGS: 108 15:23:07 -112.320269 0.5279 BFGS: 109 15:23:07 -112.388308 0.5250 BFGS: 110 15:23:07 -112.455991 0.5219 BFGS: 111 15:23:07 -112.523305 0.5187 BFGS: 112 15:23:07 -112.590223 0.5154 BFGS: 113 15:23:08 -112.656739 0.5121 BFGS: 114 15:23:08 -112.722846 0.5087 BFGS: 115 15:23:08 -112.788536 0.5052 BFGS: 116 15:23:08 -112.853802 0.5017 BFGS: 117 15:23:09 -112.918637 0.4981 BFGS: 118 15:23:09 -112.983035 0.4945 BFGS: 119 15:23:09 -113.046987 0.4908 BFGS: 120 15:23:10 -113.110488 0.4871 BFGS: 121 15:23:10 -113.173530 0.4834 BFGS: 122 15:23:10 -113.236108 0.4796 BFGS: 123 15:23:11 -113.298215 0.4758 BFGS: 124 15:23:11 -113.359846 0.4719 BFGS: 125 15:23:11 -113.420996 0.4681 BFGS: 126 15:23:11 -113.481659 0.4642 BFGS: 127 15:23:12 -113.541831 0.4602 BFGS: 128 15:23:12 -113.601508 0.4563 BFGS: 129 15:23:13 -113.660684 0.4523 BFGS: 130 15:23:13 -113.719358 0.4484 BFGS: 131 15:23:13 -113.777525 0.4444 BFGS: 132 15:23:14 -113.835182 0.4404 BFGS: 133 15:23:14 -113.892326 0.4363 BFGS: 134 15:23:14 -113.948956 0.4323 BFGS: 135 15:23:14 -114.005068 0.4283 BFGS: 136 15:23:15 -114.060661 0.4243 BFGS: 137 15:23:15 -114.115734 0.4202 BFGS: 138 15:23:15 -114.170285 0.4162 BFGS: 139 15:23:16 -114.224313 0.4121 BFGS: 140 15:23:16 -114.277817 0.4081 BFGS: 141 15:23:16 -114.330797 0.4041 BFGS: 142 15:23:17 -114.383252 0.4000 BFGS: 143 15:23:17 -114.435183 0.3960 BFGS: 144 15:23:17 -114.486589 0.3920 BFGS: 145 15:23:17 -114.537471 0.3879 BFGS: 146 15:23:18 -114.587829 0.3839 BFGS: 147 15:23:18 -114.637664 0.3799 BFGS: 148 15:23:18 -114.686978 0.3759 BFGS: 149 15:23:19 -114.735770 0.3719 BFGS: 150 15:23:19 -114.784043 0.3680 BFGS: 151 15:23:19 -114.831797 0.3640 BFGS: 152 15:23:19 -114.879035 0.3600 BFGS: 153 15:23:20 -114.925758 0.3561 BFGS: 154 15:23:20 -114.971967 0.3522 BFGS: 155 15:23:20 -115.017665 0.3483 BFGS: 156 15:23:20 -115.062854 0.3444 BFGS: 157 15:23:21 -115.107536 0.3405 BFGS: 158 15:23:21 -115.151713 0.3366 BFGS: 159 15:23:21 -115.195387 0.3328 BFGS: 160 15:23:21 -115.238562 0.3289 BFGS: 161 15:23:22 -115.281239 0.3251 BFGS: 162 15:23:22 -115.323421 0.3213 BFGS: 163 15:23:22 -115.365111 0.3175 BFGS: 164 15:23:22 -115.406312 0.3138 BFGS: 165 15:23:23 -115.447026 0.3100 BFGS: 166 15:23:23 -115.487256 0.3063 BFGS: 167 15:23:23 -115.527005 0.3026 BFGS: 168 15:23:23 -115.566276 0.2989 BFGS: 169 15:23:24 -115.605073 0.2952 BFGS: 170 15:23:24 -115.643397 0.2916 BFGS: 171 15:23:24 -115.681253 0.2879 BFGS: 172 15:23:24 -115.718642 0.2843 BFGS: 173 15:23:25 -115.755569 0.2807 BFGS: 174 15:23:25 -115.792036 0.2771 BFGS: 175 15:23:25 -115.828047 0.2736 BFGS: 176 15:23:26 -115.863604 0.2701 BFGS: 177 15:23:26 -115.898711 0.2666 BFGS: 178 15:23:26 -115.933371 0.2631 BFGS: 179 15:23:26 -115.967587 0.2596 BFGS: 180 15:23:27 -116.001362 0.2561 BFGS: 181 15:23:27 -116.034699 0.2527 BFGS: 182 15:23:27 -116.067601 0.2493 BFGS: 183 15:23:27 -116.100072 0.2459 BFGS: 184 15:23:28 -116.132114 0.2426 BFGS: 185 15:23:28 -116.163731 0.2392 BFGS: 186 15:23:28 -116.194949 0.2359 BFGS: 187 15:23:29 -116.225789 0.2326 BFGS: 188 15:23:29 -116.256241 0.2294 BFGS: 189 15:23:29 -116.286301 0.2262 BFGS: 190 15:23:29 -116.315972 0.2231 BFGS: 191 15:23:30 -116.345254 0.2199 BFGS: 192 15:23:30 -116.374152 0.2168 BFGS: 193 15:23:30 -116.402668 0.2137 BFGS: 194 15:23:31 -116.430807 0.2107 BFGS: 195 15:23:31 -116.458570 0.2076 BFGS: 196 15:23:31 -116.485965 0.2046 BFGS: 197 15:23:31 -116.512999 0.2017 BFGS: 198 15:23:31 -116.539673 0.1988 BFGS: 199 15:23:32 -116.565992 0.1959 BFGS: 200 15:23:32 -116.591960 0.1930 BFGS: 201 15:23:32 -116.617580 0.1902 BFGS: 202 15:23:32 -116.642855 0.1874 BFGS: 203 15:23:32 -116.667789 0.1846 BFGS: 204 15:23:33 -116.692386 0.1818 BFGS: 205 15:23:33 -116.716648 0.1791 BFGS: 206 15:23:33 -116.740578 0.1764 BFGS: 207 15:23:33 -116.764180 0.1737 BFGS: 208 15:23:33 -116.787457 0.1711 BFGS: 209 15:23:33 -116.810411 0.1684 BFGS: 210 15:23:34 -116.833046 0.1658 BFGS: 211 15:23:34 -116.855364 0.1632 BFGS: 212 15:23:34 -116.877368 0.1607 BFGS: 213 15:23:34 -116.899061 0.1581 BFGS: 214 15:23:35 -116.920445 0.1556 BFGS: 215 15:23:35 -116.941523 0.1531 BFGS: 216 15:23:35 -116.962297 0.1506 BFGS: 217 15:23:35 -116.982770 0.1482 BFGS: 218 15:23:36 -117.002944 0.1457 BFGS: 219 15:23:36 -117.022822 0.1433 BFGS: 220 15:23:36 -117.042406 0.1409 BFGS: 221 15:23:36 -117.061699 0.1386 BFGS: 222 15:23:37 -117.080702 0.1362 BFGS: 223 15:23:37 -117.099419 0.1339 BFGS: 224 15:23:37 -117.117851 0.1316 BFGS: 225 15:23:38 -117.136000 0.1293 BFGS: 226 15:23:38 -117.153869 0.1270 BFGS: 227 15:23:38 -117.171460 0.1247 BFGS: 228 15:23:38 -117.188774 0.1225 BFGS: 229 15:23:39 -117.205815 0.1203 BFGS: 230 15:23:39 -117.222584 0.1181 BFGS: 231 15:23:39 -117.239083 0.1159 BFGS: 232 15:23:39 -117.255322 0.1137 BFGS: 233 15:23:40 -117.271341 0.1116 BFGS: 234 15:23:40 -117.287145 0.1096 BFGS: 235 15:23:40 -117.302730 0.1075 BFGS: 236 15:23:40 -117.318097 0.1055 BFGS: 237 15:23:41 -117.333247 0.1036 BFGS: 238 15:23:41 -117.348183 0.1017 BFGS: 239 15:23:41 -117.362907 0.0998 BFGS: 240 15:23:41 -117.377422 0.0979 BFGS: 241 15:23:42 -117.391731 0.0961 BFGS: 242 15:23:42 -117.405835 0.0942 BFGS: 243 15:23:42 -117.419737 0.0924 BFGS: 244 15:23:43 -117.433440 0.0907 BFGS: 245 15:23:43 -117.446946 0.0889 BFGS: 246 15:23:44 -117.460257 0.0872 BFGS: 247 15:23:44 -117.473375 0.0855 BFGS: 248 15:23:44 -117.486303 0.0838 BFGS: 249 15:23:45 -117.499042 0.0822 BFGS: 250 15:23:46 -117.511595 0.0805 BFGS: 251 15:23:46 -117.523963 0.0789 BFGS: 252 15:23:46 -117.536149 0.0773 BFGS: 253 15:23:47 -117.548155 0.0757 BFGS: 254 15:23:47 -117.559982 0.0742 BFGS: 255 15:23:48 -117.571632 0.0726 BFGS: 256 15:23:48 -117.583108 0.0711 BFGS: 257 15:23:49 -117.594410 0.0696 BFGS: 258 15:23:49 -117.605541 0.0681 BFGS: 259 15:23:49 -117.616502 0.0667 BFGS: 260 15:23:49 -117.627296 0.0652 BFGS: 261 15:23:50 -117.637923 0.0638 BFGS: 262 15:23:50 -117.648386 0.0624 BFGS: 263 15:23:50 -117.658686 0.0610 BFGS: 264 15:23:51 -117.668825 0.0596 BFGS: 265 15:23:51 -117.678804 0.0583 BFGS: 266 15:23:52 -117.688626 0.0570 BFGS: 267 15:23:52 -117.698290 0.0557 BFGS: 268 15:23:52 -117.707796 0.0544 BFGS: 269 15:23:52 -117.717146 0.0532 BFGS: 270 15:23:53 -117.726341 0.0520 BFGS: 271 15:23:53 -117.735382 0.0508 BFGS: 272 15:23:53 -117.744270 0.0496 BFGS: 273 15:23:54 -117.753006 0.0484 BFGS: 274 15:23:54 -117.761591 0.0473 BFGS: 275 15:23:54 -117.770026 0.0461 BFGS: 276 15:23:54 -117.778313 0.0449 BFGS: 277 15:23:54 -117.786451 0.0437 BFGS: 278 15:23:54 -117.794443 0.0426 BFGS: 279 15:23:55 -117.802292 0.0415 BFGS: 280 15:23:55 -117.810002 0.0403 BFGS: 281 15:23:55 -117.817575 0.0392 BFGS: 282 15:23:55 -117.825011 0.0382 BFGS: 283 15:23:55 -117.832313 0.0375 BFGS: 284 15:23:56 -117.839481 0.0367 BFGS: 285 15:23:56 -117.846516 0.0360 BFGS: 286 15:23:56 -117.853421 0.0353 BFGS: 287 15:23:57 -117.860196 0.0346 BFGS: 288 15:23:57 -117.866842 0.0339 BFGS: 289 15:23:57 -117.873362 0.0332 BFGS: 290 15:23:58 -117.879755 0.0325 BFGS: 291 15:23:58 -117.886023 0.0318 BFGS: 292 15:23:59 -117.892169 0.0312 BFGS: 293 15:23:59 -117.898237 0.0308 BFGS: 294 15:24:00 -117.904254 0.0304 BFGS: 295 15:24:00 -117.910219 0.0301 BFGS: 296 15:24:00 -117.916129 0.0298 BFGS: 297 15:24:01 -117.921985 0.0294 BFGS: 298 15:24:02 -117.927789 0.0291 BFGS: 299 15:24:02 -117.933541 0.0288 BFGS: 300 15:24:03 -117.939242 0.0285 BFGS: 301 15:24:04 -117.944894 0.0282 BFGS: 302 15:24:04 -117.950498 0.0279 BFGS: 303 15:24:05 -117.956053 0.0276 BFGS: 304 15:24:05 -117.961545 0.0272 BFGS: 305 15:24:06 -117.966974 0.0268 BFGS: 306 15:24:06 -117.972339 0.0264 BFGS: 307 15:24:06 -117.977642 0.0261 BFGS: 308 15:24:07 -117.982883 0.0257 BFGS: 309 15:24:07 -117.988064 0.0253 BFGS: 310 15:24:07 -117.993185 0.0250 BFGS: 311 15:24:07 -117.998248 0.0247 BFGS: 312 15:24:08 -118.003254 0.0243 BFGS: 313 15:24:08 -118.008203 0.0240 BFGS: 314 15:24:08 -118.013097 0.0237 BFGS: 315 15:24:08 -118.017936 0.0233 BFGS: 316 15:24:09 -118.022722 0.0230 BFGS: 317 15:24:09 -118.027455 0.0227 BFGS: 318 15:24:09 -118.032137 0.0224 BFGS: 319 15:24:09 -118.036769 0.0221 BFGS: 320 15:24:10 -118.041350 0.0218 BFGS: 321 15:24:10 -118.045884 0.0215 BFGS: 322 15:24:10 -118.050369 0.0212 BFGS: 323 15:24:10 -118.054808 0.0210 BFGS: 324 15:24:11 -118.059201 0.0207 BFGS: 325 15:24:11 -118.063549 0.0204 BFGS: 326 15:24:11 -118.067852 0.0202 BFGS: 327 15:24:12 -118.072113 0.0199 BFGS: 328 15:24:12 -118.076332 0.0198 BFGS: 329 15:24:12 -118.080509 0.0201 BFGS: 330 15:24:13 -118.084645 0.0203 BFGS: 331 15:24:13 -118.088742 0.0206 BFGS: 332 15:24:13 -118.092800 0.0208 BFGS: 333 15:24:13 -118.096821 0.0211 BFGS: 334 15:24:14 -118.100804 0.0213 BFGS: 335 15:24:14 -118.104751 0.0215 BFGS: 336 15:24:14 -118.108663 0.0217 BFGS: 337 15:24:14 -118.112540 0.0220 BFGS: 338 15:24:14 -118.116384 0.0221 BFGS: 339 15:24:15 -118.120194 0.0223 BFGS: 340 15:24:15 -118.123973 0.0225 BFGS: 341 15:24:16 -118.127721 0.0227 BFGS: 342 15:24:16 -118.131438 0.0229 BFGS: 343 15:24:16 -118.135125 0.0230 BFGS: 344 15:24:16 -118.138784 0.0232 BFGS: 345 15:24:16 -118.142414 0.0233 BFGS: 346 15:24:17 -118.146018 0.0235 BFGS: 347 15:24:17 -118.149595 0.0236 BFGS: 348 15:24:17 -118.153146 0.0237 BFGS: 349 15:24:17 -118.156676 0.0238 BFGS: 350 15:24:18 -118.160185 0.0239 BFGS: 351 15:24:18 -118.163674 0.0239 BFGS: 352 15:24:18 -118.167144 0.0240 BFGS: 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0.1066 BFGS: 1088 15:27:48 -156.973241 0.1057 BFGS: 1089 15:27:48 -156.980853 0.1049 BFGS: 1090 15:27:49 -156.988420 0.1040 BFGS: 1091 15:27:49 -156.995944 0.1032 BFGS: 1092 15:27:49 -157.003424 0.1023 BFGS: 1093 15:27:49 -157.010861 0.1014 BFGS: 1094 15:27:50 -157.018254 0.1006 BFGS: 1095 15:27:50 -157.025604 0.0997 BFGS: 1096 15:27:50 -157.032910 0.0989 BFGS: 1097 15:27:51 -157.040173 0.0980 BFGS: 1098 15:27:51 -157.047392 0.0972 BFGS: 1099 15:27:51 -157.054568 0.0963 BFGS: 1100 15:27:51 -157.061700 0.0954 BFGS: 1101 15:27:52 -157.068789 0.0946 BFGS: 1102 15:27:52 -157.075835 0.0937 BFGS: 1103 15:27:52 -157.082838 0.0929 BFGS: 1104 15:27:52 -157.089797 0.0920 BFGS: 1105 15:27:53 -157.096713 0.0912 BFGS: 1106 15:27:53 -157.103586 0.0903 BFGS: 1107 15:27:53 -157.110415 0.0895 BFGS: 1108 15:27:53 -157.117201 0.0887 BFGS: 1109 15:27:53 -157.123945 0.0878 BFGS: 1110 15:27:54 -157.130645 0.0870 BFGS: 1111 15:27:54 -157.137302 0.0861 BFGS: 1112 15:27:54 -157.143916 0.0853 BFGS: 1113 15:27:54 -157.150486 0.0844 BFGS: 1114 15:27:54 -157.157014 0.0836 BFGS: 1115 15:27:54 -157.163499 0.0828 BFGS: 1116 15:27:54 -157.169941 0.0819 BFGS: 1117 15:27:55 -157.176340 0.0811 BFGS: 1118 15:27:55 -157.182696 0.0803 BFGS: 1119 15:27:55 -157.189009 0.0794 BFGS: 1120 15:27:55 -157.195279 0.0786 BFGS: 1121 15:27:55 -157.201507 0.0778 BFGS: 1122 15:27:55 -157.207691 0.0769 BFGS: 1123 15:27:55 -157.213833 0.0761 BFGS: 1124 15:27:56 -157.219932 0.0753 BFGS: 1125 15:27:56 -157.225988 0.0745 BFGS: 1126 15:27:56 -157.232002 0.0736 BFGS: 1127 15:27:56 -157.237972 0.0728 BFGS: 1128 15:27:56 -157.243900 0.0720 BFGS: 1129 15:27:56 -157.249786 0.0712 BFGS: 1130 15:27:56 -157.255629 0.0704 BFGS: 1131 15:27:56 -157.261429 0.0695 BFGS: 1132 15:27:56 -157.267186 0.0687 BFGS: 1133 15:27:57 -157.272901 0.0679 BFGS: 1134 15:27:57 -157.278574 0.0671 BFGS: 1135 15:27:57 -157.284203 0.0663 BFGS: 1136 15:27:57 -157.289791 0.0655 BFGS: 1137 15:27:57 -157.295336 0.0647 BFGS: 1138 15:27:57 -157.300838 0.0639 BFGS: 1139 15:27:57 -157.306298 0.0631 BFGS: 1140 15:27:57 -157.311715 0.0623 BFGS: 1141 15:27:57 -157.317091 0.0615 BFGS: 1142 15:27:57 -157.322423 0.0607 BFGS: 1143 15:27:58 -157.327714 0.0599 BFGS: 1144 15:27:58 -157.332962 0.0591 BFGS: 1145 15:27:58 -157.338167 0.0583 BFGS: 1146 15:27:58 -157.343330 0.0575 BFGS: 1147 15:27:58 -157.348451 0.0567 BFGS: 1148 15:27:58 -157.353527 0.0560 BFGS: 1149 15:27:58 -157.358560 0.0553 BFGS: 1150 15:27:59 -157.363555 0.0547 BFGS: 1151 15:27:59 -157.368514 0.0540 BFGS: 1152 15:27:59 -157.373437 0.0534 BFGS: 1153 15:27:59 -157.378324 0.0527 BFGS: 1154 15:27:59 -157.383173 0.0521 BFGS: 1155 15:27:59 -157.387986 0.0514 BFGS: 1156 15:27:59 -157.392762 0.0508 BFGS: 1157 15:27:59 -157.397501 0.0501 BFGS: 1158 15:28:00 -157.402203 0.0495 BFGS: 1159 15:28:00 -157.406867 0.0488 BFGS: 1160 15:28:00 -157.411494 0.0482 BFGS: 1161 15:28:01 -157.416084 0.0475 BFGS: 1162 15:28:01 -157.420637 0.0469 BFGS: 1163 15:28:01 -157.425152 0.0462 BFGS: 1164 15:28:02 -157.429629 0.0455 BFGS: 1165 15:28:03 -157.434069 0.0449 BFGS: 1166 15:28:03 -157.438472 0.0442 BFGS: 1167 15:28:04 -157.442837 0.0436 BFGS: 1168 15:28:04 -157.447165 0.0429 BFGS: 1169 15:28:04 -157.451455 0.0423 BFGS: 1170 15:28:05 -157.455707 0.0416 BFGS: 1171 15:28:05 -157.459922 0.0409 BFGS: 1172 15:28:05 -157.464100 0.0403 BFGS: 1173 15:28:05 -157.468259 0.0396 BFGS: 1174 15:28:05 -157.472359 0.0390 BFGS: 1175 15:28:06 -157.476786 0.0384 BFGS: 1176 15:28:06 -157.481153 0.0378 BFGS: 1177 15:28:06 -157.489077 0.0345 BFGS: 1178 15:28:06 -157.493338 0.0341 BFGS: 1179 15:28:07 -157.497640 0.0336 BFGS: 1180 15:28:07 -157.501919 0.0332 BFGS: 1181 15:28:07 -157.506205 0.0327 BFGS: 1182 15:28:08 -157.510488 0.0322 BFGS: 1183 15:28:08 -157.514772 0.0318 BFGS: 1184 15:28:08 -157.519056 0.0313 BFGS: 1185 15:28:08 -157.523340 0.0309 BFGS: 1186 15:28:09 -157.527625 0.0305 BFGS: 1187 15:28:09 -157.531911 0.0301 BFGS: 1188 15:28:09 -157.536198 0.0298 BFGS: 1189 15:28:09 -157.540485 0.0296 BFGS: 1190 15:28:09 -157.544773 0.0295 BFGS: 1191 15:28:09 -157.549063 0.0294 BFGS: 1192 15:28:10 -157.553353 0.0293 BFGS: 1193 15:28:10 -157.557644 0.0292 BFGS: 1194 15:28:10 -157.561937 0.0291 BFGS: 1195 15:28:10 -157.566231 0.0290 BFGS: 1196 15:28:10 -157.570525 0.0289 BFGS: 1197 15:28:10 -157.574821 0.0288 BFGS: 1198 15:28:11 -157.579119 0.0287 BFGS: 1199 15:28:11 -157.583417 0.0287 BFGS: 1200 15:28:11 -157.587717 0.0286 BFGS: 1201 15:28:11 -157.592018 0.0285 BFGS: 1202 15:28:11 -157.596321 0.0284 BFGS: 1203 15:28:11 -157.600625 0.0284 BFGS: 1204 15:28:12 -157.604931 0.0283 BFGS: 1205 15:28:12 -157.609237 0.0282 BFGS: 1206 15:28:12 -157.613546 0.0282 BFGS: 1207 15:28:13 -157.617856 0.0281 BFGS: 1208 15:28:13 -157.622167 0.0280 BFGS: 1209 15:28:13 -157.626480 0.0280 BFGS: 1210 15:28:14 -157.630794 0.0279 BFGS: 1211 15:28:14 -157.635110 0.0279 BFGS: 1212 15:28:14 -157.639427 0.0278 BFGS: 1213 15:28:15 -157.643746 0.0277 BFGS: 1214 15:28:15 -157.648067 0.0277 BFGS: 1215 15:28:15 -157.652389 0.0276 BFGS: 1216 15:28:16 -157.656712 0.0276 BFGS: 1217 15:28:16 -157.661038 0.0275 BFGS: 1218 15:28:16 -157.665364 0.0275 BFGS: 1219 15:28:17 -157.669693 0.0274 BFGS: 1220 15:28:17 -157.674023 0.0274 BFGS: 1221 15:28:17 -157.678354 0.0273 BFGS: 1222 15:28:17 -157.682687 0.0273 BFGS: 1223 15:28:18 -157.687022 0.0272 BFGS: 1224 15:28:18 -157.691358 0.0272 BFGS: 1225 15:28:18 -157.695696 0.0272 BFGS: 1226 15:28:18 -157.700035 0.0271 BFGS: 1227 15:28:18 -157.704376 0.0271 BFGS: 1228 15:28:19 -157.708719 0.0270 BFGS: 1229 15:28:19 -157.713063 0.0270 BFGS: 1230 15:28:19 -157.717409 0.0269 BFGS: 1231 15:28:19 -157.721756 0.0269 BFGS: 1232 15:28:19 -157.726105 0.0269 BFGS: 1233 15:28:19 -157.730455 0.0268 BFGS: 1234 15:28:19 -157.734807 0.0268 BFGS: 1235 15:28:20 -157.739160 0.0267 BFGS: 1236 15:28:20 -157.743515 0.0267 BFGS: 1237 15:28:20 -157.747872 0.0267 BFGS: 1238 15:28:20 -157.752230 0.0266 BFGS: 1239 15:28:20 -157.756589 0.0266 BFGS: 1240 15:28:20 -157.760950 0.0265 BFGS: 1241 15:28:21 -157.765313 0.0265 BFGS: 1242 15:28:21 -157.769677 0.0265 BFGS: 1243 15:28:21 -157.774035 0.0262 BFGS: 1244 15:28:21 -157.778360 0.0260 BFGS: 1245 15:28:21 -157.782654 0.0258 BFGS: 1246 15:28:22 -157.786918 0.0256 BFGS: 1247 15:28:22 -157.791155 0.0254 BFGS: 1248 15:28:22 -157.795364 0.0252 BFGS: 1249 15:28:22 -157.799545 0.0250 BFGS: 1250 15:28:23 -157.803699 0.0248 BFGS: 1251 15:28:23 -157.807825 0.0246 BFGS: 1252 15:28:23 -157.811924 0.0244 BFGS: 1253 15:28:23 -157.815996 0.0242 BFGS: 1254 15:28:23 -157.820040 0.0240 BFGS: 1255 15:28:24 -157.824056 0.0238 BFGS: 1256 15:28:24 -157.828045 0.0236 BFGS: 1257 15:28:24 -157.832007 0.0234 BFGS: 1258 15:28:24 -157.835941 0.0232 BFGS: 1259 15:28:24 -157.839847 0.0230 BFGS: 1260 15:28:25 -157.843725 0.0229 BFGS: 1261 15:28:25 -157.847576 0.0227 BFGS: 1262 15:28:25 -157.851399 0.0225 BFGS: 1263 15:28:25 -157.855194 0.0223 BFGS: 1264 15:28:25 -157.858962 0.0221 BFGS: 1265 15:28:26 -157.862701 0.0219 BFGS: 1266 15:28:26 -157.866413 0.0217 BFGS: 1267 15:28:26 -157.870096 0.0215 BFGS: 1268 15:28:26 -157.873752 0.0213 BFGS: 1269 15:28:26 -157.877380 0.0211 BFGS: 1270 15:28:26 -157.880979 0.0209 BFGS: 1271 15:28:27 -157.884550 0.0207 BFGS: 1272 15:28:27 -157.888094 0.0205 BFGS: 1273 15:28:27 -157.891609 0.0203 BFGS: 1274 15:28:27 -157.895096 0.0201 BFGS: 1275 15:28:27 -157.898554 0.0199 BFGS: 1276 15:28:27 -157.901984 0.0197 BFGS: 1277 15:28:27 -157.905386 0.0195 BFGS: 1278 15:28:28 -157.908760 0.0193 BFGS: 1279 15:28:28 -157.912105 0.0191 BFGS: 1280 15:28:28 -157.915422 0.0189 BFGS: 1281 15:28:28 -157.918710 0.0187 BFGS: 1282 15:28:28 -157.921970 0.0185 BFGS: 1283 15:28:28 -157.925201 0.0183 BFGS: 1284 15:28:29 -157.928404 0.0181 BFGS: 1285 15:28:29 -157.931578 0.0179 BFGS: 1286 15:28:29 -157.934723 0.0177 BFGS: 1287 15:28:29 -157.937840 0.0175 BFGS: 1288 15:28:29 -157.940927 0.0173 BFGS: 1289 15:28:29 -157.943986 0.0171 BFGS: 1290 15:28:29 -157.947016 0.0169 BFGS: 1291 15:28:30 -157.950018 0.0167 BFGS: 1292 15:28:30 -157.952990 0.0165 BFGS: 1293 15:28:30 -157.955933 0.0163 BFGS: 1294 15:28:30 -157.958848 0.0161 BFGS: 1295 15:28:30 -157.961733 0.0159 BFGS: 1296 15:28:31 -157.964589 0.0157 BFGS: 1297 15:28:31 -157.967416 0.0155 BFGS: 1298 15:28:31 -157.970214 0.0153 BFGS: 1299 15:28:31 -157.972983 0.0151 BFGS: 1300 15:28:31 -157.975722 0.0149 BFGS: 1301 15:28:31 -157.978432 0.0147 BFGS: 1302 15:28:32 -157.981113 0.0145 BFGS: 1303 15:28:32 -157.983764 0.0143 BFGS: 1304 15:28:32 -157.986386 0.0141 BFGS: 1305 15:28:32 -157.988978 0.0139 BFGS: 1306 15:28:32 -157.991541 0.0137 BFGS: 1307 15:28:32 -157.994074 0.0135 BFGS: 1308 15:28:32 -157.996578 0.0133 BFGS: 1309 15:28:33 -157.999052 0.0131 BFGS: 1310 15:28:33 -158.001496 0.0129 BFGS: 1311 15:28:33 -158.003910 0.0128 BFGS: 1312 15:28:33 -158.006294 0.0126 BFGS: 1313 15:28:33 -158.008649 0.0124 BFGS: 1314 15:28:33 -158.010974 0.0122 BFGS: 1315 15:28:34 -158.013268 0.0120 BFGS: 1316 15:28:34 -158.015533 0.0118 BFGS: 1317 15:28:34 -158.017768 0.0116 BFGS: 1318 15:28:34 -158.019972 0.0114 BFGS: 1319 15:28:34 -158.022146 0.0112 BFGS: 1320 15:28:34 -158.024290 0.0110 BFGS: 1321 15:28:34 -158.026404 0.0108 BFGS: 1322 15:28:35 -158.028487 0.0106 BFGS: 1323 15:28:35 -158.030540 0.0104 BFGS: 1324 15:28:35 -158.032562 0.0102 BFGS: 1325 15:28:35 -158.034554 0.0100 BFGS: 1326 15:28:35 -158.036516 0.0098 BFGS: 1327 15:28:35 -158.038446 0.0096 BFGS: 1328 15:28:35 -158.040346 0.0094 BFGS: 1329 15:28:35 -158.042216 0.0092 BFGS: 1330 15:28:36 -158.044054 0.0090 BFGS: 1331 15:28:36 -158.045862 0.0089 BFGS: 1332 15:28:36 -158.047638 0.0087 BFGS: 1333 15:28:36 -158.049384 0.0085 BFGS: 1334 15:28:36 -158.051098 0.0083 BFGS: 1335 15:28:36 -158.052782 0.0081 BFGS: 1336 15:28:36 -158.054434 0.0079 BFGS: 1337 15:28:37 -158.056055 0.0077 BFGS: 1338 15:28:37 -158.057645 0.0075 BFGS: 1339 15:28:37 -158.059204 0.0073 BFGS: 1340 15:28:37 -158.060731 0.0071 BFGS: 1341 15:28:37 -158.062226 0.0069 BFGS: 1342 15:28:38 -158.063690 0.0068 BFGS: 1343 15:28:38 -158.065122 0.0066 BFGS: 1344 15:28:38 -158.066523 0.0064 BFGS: 1345 15:28:38 -158.067892 0.0062 BFGS: 1346 15:28:38 -158.069229 0.0060 BFGS: 1347 15:28:39 -158.070534 0.0058 BFGS: 1348 15:28:39 -158.071807 0.0056 BFGS: 1349 15:28:39 -158.073049 0.0054 BFGS: 1350 15:28:40 -158.074258 0.0053 BFGS: 1351 15:28:40 -158.075434 0.0051 BFGS: 1352 15:28:40 -158.076579 0.0049 BFGS: 1353 15:28:41 -158.077691 0.0047 BFGS: 1354 15:28:41 -158.078771 0.0045 BFGS: 1355 15:28:41 -158.079819 0.0044 BFGS: 1356 15:28:42 -158.080833 0.0042 BFGS: 1357 15:28:42 -158.081816 0.0041 BFGS: 1358 15:28:42 -158.082765 0.0040 BFGS: 1359 15:28:43 -158.083682 0.0038 BFGS: 1360 15:28:43 -158.084566 0.0037 BFGS: 1361 15:28:43 -158.085417 0.0036 BFGS: 1362 15:28:43 -158.086234 0.0034 BFGS: 1363 15:28:44 -158.087019 0.0033 BFGS: 1364 15:28:44 -158.087771 0.0032 BFGS: 1365 15:28:44 -158.088489 0.0032 BFGS: 1366 15:28:44 -158.089174 0.0032 BFGS: 1367 15:28:44 -158.089825 0.0033 BFGS: 1368 15:28:44 -158.090443 0.0033 BFGS: 1369 15:28:44 -158.091027 0.0033 BFGS: 1370 15:28:45 -158.091578 0.0034 BFGS: 1371 15:28:45 -158.092094 0.0034 BFGS: 1372 15:28:45 -158.092577 0.0034 BFGS: 1373 15:28:45 -158.093026 0.0034 BFGS: 1374 15:28:45 -158.093440 0.0034 BFGS: 1375 15:28:46 -158.093821 0.0034 BFGS: 1376 15:28:46 -158.094167 0.0033 BFGS: 1377 15:28:46 -158.094478 0.0033 BFGS: 1378 15:28:47 -158.094756 0.0032 BFGS: 1379 15:28:47 -158.094998 0.0031 BFGS: 1380 15:28:47 -158.095206 0.0030 BFGS: 1381 15:28:47 -158.095379 0.0029 BFGS: 1382 15:28:48 -158.095517 0.0027 BFGS: 1383 15:28:48 -158.095620 0.0025 BFGS: 1384 15:28:48 -158.095688 0.0023 BFGS: 1385 15:28:48 -158.095726 0.0019 BFGS: 1386 15:28:48 -158.095733 0.0015 BFGS: 1387 15:28:49 -158.095733 0.0014 BFGS: 1388 15:28:49 -158.095735 0.0001 BFGS: 1389 15:28:49 -158.095735 0.0000 BFGS: 1390 15:28:49 -158.095735 0.0000 BFGS: 1391 15:28:49 -158.095735 0.0000 BFGS: 1392 15:28:49 -158.095735 0.0000 BFGS: 1393 15:28:49 -158.095735 0.0000 BFGS: 1394 15:28:50 -158.095735 0.0000 Minimization converged after 1394 steps. Maximum force component: 4.065877572887789e-10 eV/Angstrom Maximum stress component: 7.677919094122488e-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 = [[7.31351715e-01 0.00000000e+00 3.41315374e-32] [2.68648285e-01 5.00000000e-01 5.00000000e-01] [7.68648285e-01 5.00000000e-01 2.03229017e-32] [2.31351715e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.31351715e-01 0.00000000e+00] [5.00000000e-01 2.68648285e-01 5.00000000e-01] [1.00000000e+00 7.68648285e-01 5.00000000e-01] [5.00000000e-01 2.31351715e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.31351715e-01] [5.00000000e-01 5.00000000e-01 2.68648285e-01] [5.00000000e-01 1.34512907e-32 7.68648285e-01] [1.00000000e+00 5.00000000e-01 2.31351715e-01] [7.50000000e-01 9.81351715e-01 7.50000000e-01] [2.50000000e-01 5.18648285e-01 2.50000000e-01] [2.50000000e-01 1.86482853e-02 7.50000000e-01] [7.50000000e-01 4.81351715e-01 2.50000000e-01] [4.81351715e-01 2.50000000e-01 7.50000000e-01] [1.86482853e-02 7.50000000e-01 2.50000000e-01] [5.18648285e-01 2.50000000e-01 2.50000000e-01] [9.81351715e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 1.86482853e-02] [2.50000000e-01 7.50000000e-01 4.81351715e-01] [7.50000000e-01 7.50000000e-01 9.81351715e-01] [2.50000000e-01 2.50000000e-01 5.18648285e-01] [7.31351715e-01 5.00000000e-01 5.00000000e-01] [2.68648285e-01 0.00000000e+00 2.04302119e-32] [7.68648285e-01 0.00000000e+00 5.00000000e-01] [2.31351715e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 2.31351715e-01 5.00000000e-01] [5.00000000e-01 7.68648285e-01 0.00000000e+00] [1.00000000e+00 2.68648285e-01 0.00000000e+00] [5.00000000e-01 7.31351715e-01 5.00000000e-01] [4.81351715e-01 7.50000000e-01 2.50000000e-01] [1.86482853e-02 2.50000000e-01 7.50000000e-01] [5.18648285e-01 7.50000000e-01 7.50000000e-01] [9.81351715e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.18648285e-01] [2.50000000e-01 2.50000000e-01 9.81351715e-01] [7.50000000e-01 2.50000000e-01 4.81351715e-01] [2.50000000e-01 7.50000000e-01 1.86482853e-02] [5.00000000e-01 0.00000000e+00 2.31351715e-01] [1.00000000e+00 5.00000000e-01 7.68648285e-01] [1.00000000e+00 0.00000000e+00 2.68648285e-01] [5.00000000e-01 5.00000000e-01 7.31351715e-01] [2.50000000e-01 9.81351715e-01 2.50000000e-01] [7.50000000e-01 5.18648285e-01 7.50000000e-01] [7.50000000e-01 1.86482853e-02 2.50000000e-01] [2.50000000e-01 4.81351715e-01 7.50000000e-01] [1.25000000e-01 8.17743093e-01 4.32256907e-01] [8.75000000e-01 6.82256907e-01 9.32256907e-01] [3.75000000e-01 3.17743093e-01 5.67743093e-01] [6.25000000e-01 1.82256907e-01 6.77430930e-02] [4.32256907e-01 1.25000000e-01 8.17743093e-01] [9.32256907e-01 8.75000000e-01 6.82256907e-01] [5.67743093e-01 3.75000000e-01 3.17743093e-01] [6.77430930e-02 6.25000000e-01 1.82256907e-01] [8.17743093e-01 4.32256907e-01 1.25000000e-01] [6.82256907e-01 9.32256907e-01 8.75000000e-01] [3.17743093e-01 5.67743093e-01 3.75000000e-01] [1.82256907e-01 6.77430930e-02 6.25000000e-01] [1.25000000e-01 3.17743093e-01 9.32256907e-01] [8.75000000e-01 1.82256907e-01 4.32256907e-01] [3.75000000e-01 8.17743093e-01 6.77430930e-02] [6.25000000e-01 6.82256907e-01 5.67743093e-01] [4.32256907e-01 6.25000000e-01 3.17743093e-01] [9.32256907e-01 3.75000000e-01 1.82256907e-01] [5.67743093e-01 8.75000000e-01 8.17743093e-01] [6.77430930e-02 1.25000000e-01 6.82256907e-01] [8.17743093e-01 9.32256907e-01 6.25000000e-01] [6.82256907e-01 4.32256907e-01 3.75000000e-01] [3.17743093e-01 6.77430930e-02 8.75000000e-01] [1.82256907e-01 5.67743093e-01 1.25000000e-01] [6.25000000e-01 8.17743093e-01 9.32256907e-01] [3.75000000e-01 6.82256907e-01 4.32256907e-01] [8.75000000e-01 3.17743093e-01 6.77430930e-02] [1.25000000e-01 1.82256907e-01 5.67743093e-01] [9.32256907e-01 1.25000000e-01 3.17743093e-01] [4.32256907e-01 8.75000000e-01 1.82256907e-01] [6.77430930e-02 3.75000000e-01 8.17743093e-01] [5.67743093e-01 6.25000000e-01 6.82256907e-01] [3.17743093e-01 4.32256907e-01 6.25000000e-01] [1.82256907e-01 9.32256907e-01 3.75000000e-01] [8.17743093e-01 5.67743093e-01 8.75000000e-01] [6.82256907e-01 6.77430930e-02 1.25000000e-01] [6.25000000e-01 3.17743093e-01 4.32256907e-01] [3.75000000e-01 1.82256907e-01 9.32256907e-01] [8.75000000e-01 8.17743093e-01 5.67743093e-01] [1.25000000e-01 6.82256907e-01 6.77430930e-02] [9.32256907e-01 6.25000000e-01 8.17743093e-01] [4.32256907e-01 3.75000000e-01 6.82256907e-01] [6.77430930e-02 8.75000000e-01 3.17743093e-01] [5.67743093e-01 1.25000000e-01 1.82256907e-01] [3.17743093e-01 9.32256907e-01 1.25000000e-01] [1.82256907e-01 4.32256907e-01 8.75000000e-01] [8.17743093e-01 6.77430930e-02 3.75000000e-01] [6.82256907e-01 5.67743093e-01 6.25000000e-01] [1.25000000e-01 9.43831302e-01 3.06168698e-01] [8.75000000e-01 5.56168698e-01 8.06168698e-01] [3.75000000e-01 4.43831302e-01 6.93831302e-01] [6.25000000e-01 5.61686978e-02 1.93831302e-01] [3.06168698e-01 1.25000000e-01 9.43831302e-01] [8.06168698e-01 8.75000000e-01 5.56168698e-01] [6.93831302e-01 3.75000000e-01 4.43831302e-01] [1.93831302e-01 6.25000000e-01 5.61686978e-02] [9.43831302e-01 3.06168698e-01 1.25000000e-01] [5.56168698e-01 8.06168698e-01 8.75000000e-01] [4.43831302e-01 6.93831302e-01 3.75000000e-01] [5.61686978e-02 1.93831302e-01 6.25000000e-01] [1.25000000e-01 4.43831302e-01 8.06168698e-01] [8.75000000e-01 5.61686978e-02 3.06168698e-01] [3.75000000e-01 9.43831302e-01 1.93831302e-01] [6.25000000e-01 5.56168698e-01 6.93831302e-01] [3.06168698e-01 6.25000000e-01 4.43831302e-01] [8.06168698e-01 3.75000000e-01 5.61686978e-02] [6.93831302e-01 8.75000000e-01 9.43831302e-01] [1.93831302e-01 1.25000000e-01 5.56168698e-01] [9.43831302e-01 8.06168698e-01 6.25000000e-01] [5.56168698e-01 3.06168698e-01 3.75000000e-01] [4.43831302e-01 1.93831302e-01 8.75000000e-01] [5.61686978e-02 6.93831302e-01 1.25000000e-01] [6.25000000e-01 9.43831302e-01 8.06168698e-01] [3.75000000e-01 5.56168698e-01 3.06168698e-01] [8.75000000e-01 4.43831302e-01 1.93831302e-01] [1.25000000e-01 5.61686978e-02 6.93831302e-01] [8.06168698e-01 1.25000000e-01 4.43831302e-01] [3.06168698e-01 8.75000000e-01 5.61686978e-02] [1.93831302e-01 3.75000000e-01 9.43831302e-01] [6.93831302e-01 6.25000000e-01 5.56168698e-01] [4.43831302e-01 3.06168698e-01 6.25000000e-01] [5.61686978e-02 8.06168698e-01 3.75000000e-01] [9.43831302e-01 6.93831302e-01 8.75000000e-01] [5.56168698e-01 1.93831302e-01 1.25000000e-01] [6.25000000e-01 4.43831302e-01 3.06168698e-01] [3.75000000e-01 5.61686978e-02 8.06168698e-01] [8.75000000e-01 9.43831302e-01 6.93831302e-01] [1.25000000e-01 5.56168698e-01 1.93831302e-01] [8.06168698e-01 6.25000000e-01 9.43831302e-01] [3.06168698e-01 3.75000000e-01 5.56168698e-01] [1.93831302e-01 8.75000000e-01 4.43831302e-01] [6.93831302e-01 1.25000000e-01 5.61686978e-02] [4.43831302e-01 8.06168698e-01 1.25000000e-01] [5.61686978e-02 3.06168698e-01 8.75000000e-01] [9.43831302e-01 1.93831302e-01 3.75000000e-01] [5.56168698e-01 6.93831302e-01 6.25000000e-01]] cellpar = Cell([[17.152733651845008, -1.0436326730606244e-32, -2.687242574391496e-33], [-4.220093399959945e-32, 17.152733651845008, 2.41129325077935e-18], [2.867064792277088e-33, 2.4112932507793355e-18, 17.152733651845008]]) forces = [[ 1.43716145e-10 1.73984140e-31 6.16652650e-31] [-1.43716145e-10 5.28559414e-31 5.10940767e-31] [-1.43716145e-10 3.52372943e-31 5.63796708e-31] [ 1.43716145e-10 7.04745885e-31 2.81898354e-31] [ 1.40949177e-31 1.43716145e-10 2.04147206e-29] [ 5.63796708e-31 -1.43716145e-10 -1.96395002e-29] [ 3.52372943e-32 -1.43716145e-10 -2.01900829e-29] [-3.53585362e-43 1.43716145e-10 1.99213985e-29] [ 1.40949177e-31 2.02032969e-29 1.43716145e-10] [ 4.22847531e-31 -1.97804493e-29 -1.43716145e-10] [ 2.81898354e-31 -1.99213985e-29 -1.43716145e-10] [ 3.61182266e-31 2.02032969e-29 1.43716145e-10] [-1.76186471e-31 1.43716145e-10 1.98244960e-29] [-7.04745885e-31 -1.43716145e-10 -1.93311738e-29] [ 3.53585362e-43 -1.43716145e-10 -2.06437631e-29] [ 1.93805118e-31 1.43716145e-10 2.01328223e-29] [ 1.43716145e-10 5.99034002e-31 -7.04745885e-32] [-1.43716145e-10 2.64279707e-31 -7.39983179e-31] [-1.43716145e-10 2.21114021e-30 -1.05711883e-31] [ 1.43716145e-10 6.56294606e-31 7.04745885e-32] [ 9.16169651e-31 -2.04499579e-29 -1.43716145e-10] [-1.05711883e-30 1.91461780e-29 1.43716145e-10] [-1.12759342e-30 1.92166526e-29 1.43716145e-10] [ 1.33901718e-30 -1.99324102e-29 -1.43716145e-10] [ 1.43716145e-10 5.51133306e-31 -1.76186471e-31] [-1.43716145e-10 2.81898354e-31 2.81898354e-31] [-1.43716145e-10 -2.11423766e-31 4.22847531e-31] [ 1.43716145e-10 5.63796708e-31 4.22847531e-31] [-1.76186471e-31 1.43716145e-10 2.02737715e-29] [ 2.11423766e-31 -1.43716145e-10 -2.00183011e-29] [ 3.53585362e-43 -1.43716145e-10 -1.97804493e-29] [-1.40949177e-31 1.43716145e-10 2.06261444e-29] [ 1.43716145e-10 -9.86644239e-31 -7.75220474e-31] [-1.43716145e-10 -1.19806800e-30 9.77834916e-31] [-1.43716145e-10 8.74418829e-44 -5.46178061e-31] [ 1.43716145e-10 -2.11423766e-31 -7.04745885e-31] [ 3.52372943e-32 -1.97628307e-29 -1.43716145e-10] [-1.14521206e-30 1.95337883e-29 1.43716145e-10] [-8.36885739e-31 1.94985510e-29 1.43716145e-10] [ 6.15000901e-31 -1.93928391e-29 -1.43716145e-10] [ 1.56365493e-31 2.02385342e-29 1.43716145e-10] [ 5.28559414e-31 -1.96747375e-29 -1.43716145e-10] [ 2.11423766e-31 -1.99213985e-29 -1.43716145e-10] [ 5.63796708e-31 2.02032969e-29 1.43716145e-10] [ 2.29042413e-31 1.43716145e-10 1.83004830e-29] [-1.05711883e-30 -1.43716145e-10 -2.09785173e-29] [-6.34271297e-31 -1.43716145e-10 -1.95690256e-29] [ 2.01733510e-30 1.43716145e-10 1.77366863e-29] [-1.24035276e-29 1.83763419e-10 -1.83763419e-10] [-9.86644239e-31 -1.83763419e-10 -1.83763419e-10] [ 1.55044095e-30 1.83763419e-10 1.83763419e-10] [ 7.89315391e-30 -1.83763419e-10 1.83763419e-10] [-1.83763419e-10 2.80882406e-29 1.83763419e-10] [-1.83763419e-10 -2.35778670e-29 -1.83763419e-10] [ 1.83763419e-10 1.79398999e-29 1.83763419e-10] [ 1.83763419e-10 -3.13300717e-29 -1.83763419e-10] [ 1.83763419e-10 -1.83763419e-10 -2.80882406e-29] [-1.83763419e-10 -1.83763419e-10 -2.97796308e-29] [ 1.83763419e-10 1.83763419e-10 2.80882406e-29] [-1.83763419e-10 1.83763419e-10 1.90674933e-29] [-1.12759342e-30 1.83763419e-10 -1.83763419e-10] [-2.81898354e-30 -1.83763419e-10 -1.83763419e-10] [ 3.10088189e-30 1.83763419e-10 1.83763419e-10] [-3.38278025e-30 -1.83763419e-10 1.83763419e-10] [-1.83763419e-10 3.17529192e-29 1.83763419e-10] [-1.83763419e-10 -3.09072242e-29 -1.83763419e-10] [ 1.83763419e-10 2.47054604e-29 1.83763419e-10] [ 1.83763419e-10 -3.13300717e-29 -1.83763419e-10] [ 1.83763419e-10 -1.83763419e-10 -2.30140703e-29] [-1.83763419e-10 -1.83763419e-10 -2.17455277e-29] [ 1.83763419e-10 1.83763419e-10 2.42826129e-29] [-1.83763419e-10 1.83763419e-10 2.69606472e-29] [-3.38278025e-30 1.83763419e-10 -1.83763419e-10] [-8.73884898e-30 -1.83763419e-10 -1.83763419e-10] [-4.21397920e-43 1.83763419e-10 1.83763419e-10] [-2.81898354e-30 -1.83763419e-10 1.83763419e-10] [-1.83763419e-10 2.16045785e-29 1.83763419e-10] [-1.83763419e-10 -2.24502736e-29 -1.83763419e-10] [ 1.83763419e-10 3.28805127e-29 1.83763419e-10] [ 1.83763419e-10 -3.03434275e-29 -1.83763419e-10] [ 1.83763419e-10 -1.83763419e-10 -2.78063423e-29] [-1.83763419e-10 -1.83763419e-10 -2.41416637e-29] [ 1.83763419e-10 1.83763419e-10 3.00615291e-29] [-1.83763419e-10 1.83763419e-10 2.47054604e-29] [-5.63796708e-30 1.83763419e-10 -1.83763419e-10] [-4.22847531e-31 -1.83763419e-10 -1.83763419e-10] [-5.91986544e-30 1.83763419e-10 1.83763419e-10] [-2.25518683e-30 -1.83763419e-10 1.83763419e-10] [-1.83763419e-10 2.92158341e-29 1.83763419e-10] [-1.83763419e-10 -2.69606472e-29 -1.83763419e-10] [ 1.83763419e-10 2.01950867e-29 1.83763419e-10] [ 1.83763419e-10 -3.38671569e-29 -1.83763419e-10] [ 1.83763419e-10 -1.83763419e-10 -3.71089880e-29] [-1.83763419e-10 -1.83763419e-10 -2.07588834e-29] [ 1.83763419e-10 1.83763419e-10 2.20274260e-29] [-1.83763419e-10 1.83763419e-10 2.58330538e-29] [ 1.12759342e-30 4.06587757e-10 -4.06587757e-10] [-9.86644239e-31 -4.06587757e-10 -4.06587757e-10] [ 3.38278025e-30 4.06587757e-10 4.06587757e-10] [ 1.12759342e-30 -4.06587757e-10 4.06587757e-10] [-4.06587757e-10 5.51134420e-29 4.06587757e-10] [-4.06587757e-10 -5.71572051e-29 -4.06587757e-10] [ 4.06587757e-10 5.60296117e-29 4.06587757e-10] [ 4.06587757e-10 -5.80029001e-29 -4.06587757e-10] [ 4.06587757e-10 -4.06587757e-10 -5.60296117e-29] [-4.06587757e-10 -4.06587757e-10 -6.39227656e-29] [ 4.06587757e-10 4.06587757e-10 5.53953404e-29] [-4.06587757e-10 4.06587757e-10 5.88485952e-29] [-1.06829016e-42 4.06587757e-10 -4.06587757e-10] [ 9.32368565e-43 -4.06587757e-10 -4.06587757e-10] [ 6.76556050e-30 4.06587757e-10 4.06587757e-10] [ 1.12759342e-30 -4.06587757e-10 4.06587757e-10] [-4.06587757e-10 6.05399853e-29 4.06587757e-10] [-4.06587757e-10 -5.82847985e-29 -4.06587757e-10] [ 4.06587757e-10 5.82847985e-29 4.06587757e-10] [ 4.06587757e-10 -5.82847985e-29 -4.06587757e-10] [ 4.06587757e-10 -4.06587757e-10 -5.26468314e-29] [-4.06587757e-10 -4.06587757e-10 -5.99761886e-29] [ 4.06587757e-10 4.06587757e-10 5.65229338e-29] [-4.06587757e-10 4.06587757e-10 5.71572051e-29] [ 1.12759342e-30 4.06587757e-10 -4.06587757e-10] [-3.03040731e-30 -4.06587757e-10 -4.06587757e-10] [ 5.63796708e-31 4.06587757e-10 4.06587757e-10] [ 1.06829016e-42 -4.06587757e-10 4.06587757e-10] [-4.06587757e-10 5.75800526e-29 4.06587757e-10] [-4.06587757e-10 -6.05399853e-29 -4.06587757e-10] [ 4.06587757e-10 6.67417491e-29 4.06587757e-10] [ 4.06587757e-10 -5.88485952e-29 -4.06587757e-10] [ 4.06587757e-10 -4.06587757e-10 -5.82847985e-29] [-4.06587757e-10 -4.06587757e-10 -5.60296117e-29] [ 4.06587757e-10 4.06587757e-10 5.77033831e-29] [-4.06587757e-10 4.06587757e-10 5.49020182e-29] [-2.25518683e-30 4.06587757e-10 -4.06587757e-10] [-4.22847531e-30 -4.06587757e-10 -4.06587757e-10] [ 5.35606873e-30 4.06587757e-10 4.06587757e-10] [-3.38278025e-30 -4.06587757e-10 4.06587757e-10] [-4.06587757e-10 5.64524592e-29 4.06587757e-10] [-4.06587757e-10 -5.60296117e-29 -4.06587757e-10] [ 4.06587757e-10 6.05399853e-29 4.06587757e-10] [ 4.06587757e-10 -6.16675787e-29 -4.06587757e-10] [ 4.06587757e-10 -4.06587757e-10 -5.26468314e-29] [-4.06587757e-10 -4.06587757e-10 -5.99761886e-29] [ 4.06587757e-10 4.06587757e-10 5.81438493e-29] [-4.06587757e-10 4.06587757e-10 5.15192380e-29]] stress = [-7.67791909e-12 -7.67791909e-12 -7.67791909e-12 -2.09548683e-29 4.46871333e-34 7.33343130e-52] energy per atom = -1.0978870471689686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0