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 16:13:11 -85.515252 0.923719 BFGS: 1 16:13:12 -85.789342 0.913121 BFGS: 2 16:13:12 -86.345244 0.893123 BFGS: 3 16:13:12 -86.628615 0.884608 BFGS: 4 16:13:12 -86.899884 0.879189 BFGS: 5 16:13:12 -87.194690 0.875571 BFGS: 6 16:13:12 -87.507264 0.873758 BFGS: 7 16:13:12 -87.829978 0.873753 BFGS: 8 16:13:12 -88.157142 0.875654 BFGS: 9 16:13:12 -88.485229 0.879156 BFGS: 10 16:13:12 -88.813022 0.883745 BFGS: 11 16:13:13 -89.140981 0.889590 BFGS: 12 16:13:13 -89.471890 0.897351 BFGS: 13 16:13:13 -89.806598 0.906138 BFGS: 14 16:13:13 -90.148012 0.915473 BFGS: 15 16:13:13 -90.497957 0.924631 BFGS: 16 16:13:13 -90.858321 0.933504 BFGS: 17 16:13:13 -91.230190 0.942041 BFGS: 18 16:13:13 -91.614037 0.950228 BFGS: 19 16:13:13 -92.009887 0.971145 BFGS: 20 16:13:14 -92.417440 1.044579 BFGS: 21 16:13:14 -92.836172 1.113778 BFGS: 22 16:13:14 -93.265406 1.178708 BFGS: 23 16:13:14 -93.704367 1.239340 BFGS: 24 16:13:14 -94.152227 1.295646 BFGS: 25 16:13:14 -94.608050 1.347602 BFGS: 26 16:13:14 -95.071025 1.395062 BFGS: 27 16:13:14 -95.541057 1.437807 BFGS: 28 16:13:15 -96.016505 1.475838 BFGS: 29 16:13:15 -96.496243 1.509152 BFGS: 30 16:13:15 -96.979403 1.537745 BFGS: 31 16:13:15 -97.465238 1.561609 BFGS: 32 16:13:15 -97.953058 1.580733 BFGS: 33 16:13:15 -98.442191 1.595105 BFGS: 34 16:13:16 -98.931959 1.604713 BFGS: 35 16:13:16 -99.421660 1.609545 BFGS: 36 16:13:16 -99.910555 1.609587 BFGS: 37 16:13:17 -100.397853 1.604830 BFGS: 38 16:13:17 -100.882759 1.595742 BFGS: 39 16:13:17 -101.364503 1.581425 BFGS: 40 16:13:18 -101.842058 1.561433 BFGS: 41 16:13:18 -102.314901 1.536241 BFGS: 42 16:13:18 -102.782094 1.505748 BFGS: 43 16:13:18 -103.241136 1.470206 BFGS: 44 16:13:18 -103.690315 1.429753 BFGS: 45 16:13:18 -104.128130 1.384503 BFGS: 46 16:13:19 -104.553115 1.334578 BFGS: 47 16:13:19 -104.963808 1.280127 BFGS: 48 16:13:19 -105.358765 1.221327 BFGS: 49 16:13:19 -105.736591 1.158392 BFGS: 50 16:13:19 -106.095985 1.091572 BFGS: 51 16:13:19 -106.435785 1.021161 BFGS: 52 16:13:19 -106.755022 0.947496 BFGS: 53 16:13:19 -107.052957 0.870960 BFGS: 54 16:13:19 -107.329135 0.807876 BFGS: 55 16:13:20 -107.583413 0.790416 BFGS: 56 16:13:20 -107.815990 0.773024 BFGS: 57 16:13:20 -108.027421 0.755775 BFGS: 58 16:13:20 -108.218615 0.738737 BFGS: 59 16:13:21 -108.390822 0.721975 BFGS: 60 16:13:21 -108.545597 0.705548 BFGS: 61 16:13:21 -108.684748 0.689513 BFGS: 62 16:13:22 -108.810262 0.673925 BFGS: 63 16:13:22 -108.924220 0.658834 BFGS: 64 16:13:22 -109.028690 0.644289 BFGS: 65 16:13:22 -109.125628 0.630334 BFGS: 66 16:13:23 -109.216785 0.617004 BFGS: 67 16:13:23 -109.303646 0.604328 BFGS: 68 16:13:23 -109.387395 0.592317 BFGS: 69 16:13:23 -109.468930 0.580972 BFGS: 70 16:13:23 -109.548894 0.570281 BFGS: 71 16:13:24 -109.627728 0.560216 BFGS: 72 16:13:24 -109.705719 0.550743 BFGS: 73 16:13:24 -109.783054 0.541820 BFGS: 74 16:13:24 -109.859850 0.533401 BFGS: 75 16:13:25 -109.936184 0.525437 BFGS: 76 16:13:25 -110.012112 0.517883 BFGS: 77 16:13:25 -110.087673 0.510696 BFGS: 78 16:13:26 -110.162904 0.503835 BFGS: 79 16:13:26 -110.237834 0.508739 BFGS: 80 16:13:26 -110.312489 0.517546 BFGS: 81 16:13:27 -110.386892 0.525027 BFGS: 82 16:13:27 -110.461065 0.531359 BFGS: 83 16:13:27 -110.535025 0.536692 BFGS: 84 16:13:27 -110.608787 0.541153 BFGS: 85 16:13:27 -110.682361 0.544847 BFGS: 86 16:13:28 -110.755758 0.547866 BFGS: 87 16:13:28 -110.828982 0.550285 BFGS: 88 16:13:28 -110.902038 0.552168 BFGS: 89 16:13:28 -110.974928 0.553572 BFGS: 90 16:13:28 -111.047650 0.554543 BFGS: 91 16:13:28 -111.120203 0.555122 BFGS: 92 16:13:28 -111.192582 0.555346 BFGS: 93 16:13:29 -111.264783 0.555245 BFGS: 94 16:13:29 -111.336798 0.554846 BFGS: 95 16:13:29 -111.408622 0.554173 BFGS: 96 16:13:29 -111.480244 0.553249 BFGS: 97 16:13:29 -111.551657 0.552091 BFGS: 98 16:13:29 -111.622849 0.550717 BFGS: 99 16:13:29 -111.693812 0.549143 BFGS: 100 16:13:30 -111.764533 0.547383 BFGS: 101 16:13:30 -111.835003 0.545449 BFGS: 102 16:13:30 -111.905210 0.543353 BFGS: 103 16:13:31 -111.975141 0.541106 BFGS: 104 16:13:31 -112.044786 0.538718 BFGS: 105 16:13:31 -112.114133 0.536198 BFGS: 106 16:13:32 -112.183171 0.533554 BFGS: 107 16:13:32 -112.251886 0.530796 BFGS: 108 16:13:33 -112.320269 0.527929 BFGS: 109 16:13:33 -112.388308 0.524961 BFGS: 110 16:13:34 -112.455991 0.521884 BFGS: 111 16:13:34 -112.523305 0.518679 BFGS: 112 16:13:35 -112.590223 0.515403 BFGS: 113 16:13:35 -112.656739 0.512062 BFGS: 114 16:13:35 -112.722846 0.508658 BFGS: 115 16:13:36 -112.788536 0.505194 BFGS: 116 16:13:36 -112.853802 0.501676 BFGS: 117 16:13:36 -112.918637 0.498105 BFGS: 118 16:13:37 -112.983035 0.494486 BFGS: 119 16:13:37 -113.046987 0.490821 BFGS: 120 16:13:37 -113.110488 0.487114 BFGS: 121 16:13:37 -113.173530 0.483369 BFGS: 122 16:13:38 -113.236108 0.479587 BFGS: 123 16:13:38 -113.298215 0.475772 BFGS: 124 16:13:39 -113.359846 0.471926 BFGS: 125 16:13:39 -113.420996 0.468052 BFGS: 126 16:13:39 -113.481659 0.464153 BFGS: 127 16:13:40 -113.541831 0.460232 BFGS: 128 16:13:40 -113.601508 0.456289 BFGS: 129 16:13:40 -113.660684 0.452328 BFGS: 130 16:13:40 -113.719358 0.448352 BFGS: 131 16:13:40 -113.777525 0.444360 BFGS: 132 16:13:41 -113.835182 0.440357 BFGS: 133 16:13:41 -113.892326 0.436344 BFGS: 134 16:13:41 -113.948956 0.432321 BFGS: 135 16:13:41 -114.005068 0.428292 BFGS: 136 16:13:41 -114.060661 0.424258 BFGS: 137 16:13:41 -114.115734 0.420220 BFGS: 138 16:13:42 -114.170285 0.416180 BFGS: 139 16:13:42 -114.224313 0.412138 BFGS: 140 16:13:42 -114.277817 0.408098 BFGS: 141 16:13:42 -114.330797 0.404059 BFGS: 142 16:13:42 -114.383252 0.400023 BFGS: 143 16:13:43 -114.435183 0.395991 BFGS: 144 16:13:43 -114.486589 0.391964 BFGS: 145 16:13:43 -114.537471 0.387943 BFGS: 146 16:13:43 -114.587829 0.383930 BFGS: 147 16:13:44 -114.637664 0.379925 BFGS: 148 16:13:44 -114.686978 0.375928 BFGS: 149 16:13:44 -114.735770 0.371942 BFGS: 150 16:13:44 -114.784043 0.367966 BFGS: 151 16:13:44 -114.831797 0.364001 BFGS: 152 16:13:45 -114.879035 0.360048 BFGS: 153 16:13:45 -114.925758 0.356108 BFGS: 154 16:13:45 -114.971967 0.352181 BFGS: 155 16:13:46 -115.017665 0.348269 BFGS: 156 16:13:46 -115.062854 0.344370 BFGS: 157 16:13:46 -115.107536 0.340487 BFGS: 158 16:13:46 -115.151713 0.336619 BFGS: 159 16:13:46 -115.195387 0.332767 BFGS: 160 16:13:47 -115.238562 0.328932 BFGS: 161 16:13:47 -115.281239 0.325113 BFGS: 162 16:13:47 -115.323421 0.321312 BFGS: 163 16:13:47 -115.365111 0.317528 BFGS: 164 16:13:47 -115.406312 0.313762 BFGS: 165 16:13:48 -115.447026 0.310015 BFGS: 166 16:13:48 -115.487256 0.306286 BFGS: 167 16:13:48 -115.527005 0.302575 BFGS: 168 16:13:48 -115.566276 0.298884 BFGS: 169 16:13:48 -115.605073 0.295212 BFGS: 170 16:13:49 -115.643397 0.291559 BFGS: 171 16:13:49 -115.681253 0.287927 BFGS: 172 16:13:49 -115.718642 0.284314 BFGS: 173 16:13:49 -115.755569 0.280721 BFGS: 174 16:13:50 -115.792036 0.277148 BFGS: 175 16:13:50 -115.828047 0.273595 BFGS: 176 16:13:50 -115.863604 0.270063 BFGS: 177 16:13:50 -115.898711 0.266552 BFGS: 178 16:13:50 -115.933371 0.263061 BFGS: 179 16:13:51 -115.967587 0.259591 BFGS: 180 16:13:51 -116.001362 0.256141 BFGS: 181 16:13:51 -116.034699 0.252713 BFGS: 182 16:13:51 -116.067601 0.249305 BFGS: 183 16:13:51 -116.100072 0.245918 BFGS: 184 16:13:52 -116.132114 0.242552 BFGS: 185 16:13:52 -116.163731 0.239207 BFGS: 186 16:13:52 -116.194949 0.235891 BFGS: 187 16:13:52 -116.225789 0.232631 BFGS: 188 16:13:52 -116.256241 0.229410 BFGS: 189 16:13:53 -116.286301 0.226220 BFGS: 190 16:13:53 -116.315972 0.223058 BFGS: 191 16:13:53 -116.345254 0.219923 BFGS: 192 16:13:53 -116.374152 0.216814 BFGS: 193 16:13:53 -116.402668 0.213730 BFGS: 194 16:13:54 -116.430807 0.210671 BFGS: 195 16:13:54 -116.458570 0.207638 BFGS: 196 16:13:54 -116.485965 0.204649 BFGS: 197 16:13:54 -116.512999 0.201697 BFGS: 198 16:13:54 -116.539673 0.198776 BFGS: 199 16:13:55 -116.565992 0.195885 BFGS: 200 16:13:55 -116.591960 0.193021 BFGS: 201 16:13:55 -116.617580 0.190186 BFGS: 202 16:13:55 -116.642855 0.187377 BFGS: 203 16:13:55 -116.667789 0.184595 BFGS: 204 16:13:56 -116.692386 0.181839 BFGS: 205 16:13:56 -116.716648 0.179109 BFGS: 206 16:13:56 -116.740578 0.176403 BFGS: 207 16:13:56 -116.764180 0.173721 BFGS: 208 16:13:56 -116.787457 0.171064 BFGS: 209 16:13:57 -116.810411 0.168431 BFGS: 210 16:13:57 -116.833046 0.165821 BFGS: 211 16:13:57 -116.855364 0.163233 BFGS: 212 16:13:57 -116.877368 0.160669 BFGS: 213 16:13:57 -116.899061 0.158127 BFGS: 214 16:13:57 -116.920445 0.155607 BFGS: 215 16:13:58 -116.941523 0.153109 BFGS: 216 16:13:58 -116.962297 0.150632 BFGS: 217 16:13:58 -116.982770 0.148176 BFGS: 218 16:13:58 -117.002944 0.145742 BFGS: 219 16:13:58 -117.022822 0.143328 BFGS: 220 16:13:59 -117.042406 0.140934 BFGS: 221 16:13:59 -117.061699 0.138561 BFGS: 222 16:13:59 -117.080702 0.136208 BFGS: 223 16:13:59 -117.099419 0.133874 BFGS: 224 16:13:59 -117.117851 0.131561 BFGS: 225 16:14:00 -117.136000 0.129266 BFGS: 226 16:14:00 -117.153869 0.126991 BFGS: 227 16:14:00 -117.171460 0.124735 BFGS: 228 16:14:00 -117.188774 0.122498 BFGS: 229 16:14:00 -117.205815 0.120279 BFGS: 230 16:14:00 -117.222584 0.118079 BFGS: 231 16:14:00 -117.239083 0.115897 BFGS: 232 16:14:01 -117.255322 0.113733 BFGS: 233 16:14:01 -117.271341 0.111615 BFGS: 234 16:14:01 -117.287145 0.109553 BFGS: 235 16:14:01 -117.302730 0.107532 BFGS: 236 16:14:01 -117.318097 0.105546 BFGS: 237 16:14:01 -117.333247 0.103591 BFGS: 238 16:14:01 -117.348183 0.101665 BFGS: 239 16:14:02 -117.362907 0.099767 BFGS: 240 16:14:02 -117.377422 0.097896 BFGS: 241 16:14:02 -117.391731 0.096051 BFGS: 242 16:14:02 -117.405835 0.094231 BFGS: 243 16:14:02 -117.419737 0.092436 BFGS: 244 16:14:02 -117.433440 0.090665 BFGS: 245 16:14:03 -117.446946 0.088917 BFGS: 246 16:14:03 -117.460257 0.087192 BFGS: 247 16:14:03 -117.473375 0.085489 BFGS: 248 16:14:03 -117.486303 0.083809 BFGS: 249 16:14:04 -117.499042 0.082150 BFGS: 250 16:14:04 -117.511595 0.080512 BFGS: 251 16:14:04 -117.523963 0.078896 BFGS: 252 16:14:04 -117.536149 0.077299 BFGS: 253 16:14:05 -117.548155 0.075723 BFGS: 254 16:14:05 -117.559982 0.074167 BFGS: 255 16:14:05 -117.571632 0.072631 BFGS: 256 16:14:05 -117.583108 0.071113 BFGS: 257 16:14:06 -117.594410 0.069615 BFGS: 258 16:14:06 -117.605541 0.068136 BFGS: 259 16:14:06 -117.616502 0.066675 BFGS: 260 16:14:06 -117.627296 0.065232 BFGS: 261 16:14:06 -117.637923 0.063808 BFGS: 262 16:14:07 -117.648386 0.062402 BFGS: 263 16:14:07 -117.658686 0.061013 BFGS: 264 16:14:07 -117.668825 0.059642 BFGS: 265 16:14:07 -117.678804 0.058288 BFGS: 266 16:14:08 -117.688626 0.056952 BFGS: 267 16:14:08 -117.698290 0.055655 BFGS: 268 16:14:08 -117.707796 0.054445 BFGS: 269 16:14:08 -117.717146 0.053236 BFGS: 270 16:14:08 -117.726341 0.052029 BFGS: 271 16:14:08 -117.735382 0.050826 BFGS: 272 16:14:09 -117.744270 0.049628 BFGS: 273 16:14:09 -117.753006 0.048436 BFGS: 274 16:14:09 -117.761591 0.047250 BFGS: 275 16:14:09 -117.770026 0.046073 BFGS: 276 16:14:09 -117.778313 0.044904 BFGS: 277 16:14:10 -117.786451 0.043744 BFGS: 278 16:14:10 -117.794443 0.042593 BFGS: 279 16:14:10 -117.802292 0.041453 BFGS: 280 16:14:10 -117.810002 0.040326 BFGS: 281 16:14:10 -117.817575 0.039213 BFGS: 282 16:14:11 -117.825011 0.038215 BFGS: 283 16:14:11 -117.832313 0.037477 BFGS: 284 16:14:11 -117.839481 0.036745 BFGS: 285 16:14:11 -117.846516 0.036020 BFGS: 286 16:14:12 -117.853421 0.035302 BFGS: 287 16:14:12 -117.860196 0.034590 BFGS: 288 16:14:12 -117.866842 0.033885 BFGS: 289 16:14:12 -117.873362 0.033186 BFGS: 290 16:14:12 -117.879755 0.032494 BFGS: 291 16:14:13 -117.886023 0.031808 BFGS: 292 16:14:13 -117.892169 0.031180 BFGS: 293 16:14:13 -117.898237 0.030786 BFGS: 294 16:14:13 -117.904254 0.030425 BFGS: 295 16:14:13 -117.910219 0.030083 BFGS: 296 16:14:14 -117.916129 0.029754 BFGS: 297 16:14:14 -117.921985 0.029432 BFGS: 298 16:14:14 -117.927789 0.029118 BFGS: 299 16:14:14 -117.933541 0.028810 BFGS: 300 16:14:15 -117.939242 0.028508 BFGS: 301 16:14:15 -117.944894 0.028211 BFGS: 302 16:14:15 -117.950498 0.027920 BFGS: 303 16:14:15 -117.956053 0.027581 BFGS: 304 16:14:15 -117.961545 0.027190 BFGS: 305 16:14:16 -117.966974 0.026808 BFGS: 306 16:14:16 -117.972339 0.026432 BFGS: 307 16:14:16 -117.977642 0.026064 BFGS: 308 16:14:16 -117.982883 0.025701 BFGS: 309 16:14:16 -117.988064 0.025345 BFGS: 310 16:14:17 -117.993185 0.024995 BFGS: 311 16:14:17 -117.998248 0.024650 BFGS: 312 16:14:17 -118.003254 0.024311 BFGS: 313 16:14:17 -118.008203 0.023978 BFGS: 314 16:14:18 -118.013097 0.023650 BFGS: 315 16:14:18 -118.017936 0.023329 BFGS: 316 16:14:18 -118.022722 0.023012 BFGS: 317 16:14:18 -118.027455 0.022702 BFGS: 318 16:14:18 -118.032137 0.022396 BFGS: 319 16:14:19 -118.036769 0.022097 BFGS: 320 16:14:19 -118.041350 0.021803 BFGS: 321 16:14:19 -118.045884 0.021514 BFGS: 322 16:14:19 -118.050369 0.021231 BFGS: 323 16:14:19 -118.054808 0.020953 BFGS: 324 16:14:20 -118.059201 0.020680 BFGS: 325 16:14:20 -118.063549 0.020412 BFGS: 326 16:14:20 -118.067852 0.020150 BFGS: 327 16:14:20 -118.072113 0.019894 BFGS: 328 16:14:20 -118.076332 0.019789 BFGS: 329 16:14:21 -118.080509 0.020067 BFGS: 330 16:14:21 -118.084645 0.020334 BFGS: 331 16:14:21 -118.088742 0.020592 BFGS: 332 16:14:21 -118.092800 0.020841 BFGS: 333 16:14:21 -118.096821 0.021080 BFGS: 334 16:14:21 -118.100804 0.021311 BFGS: 335 16:14:22 -118.104751 0.021533 BFGS: 336 16:14:22 -118.108663 0.021747 BFGS: 337 16:14:22 -118.112540 0.021952 BFGS: 338 16:14:22 -118.116384 0.022150 BFGS: 339 16:14:23 -118.120194 0.022339 BFGS: 340 16:14:23 -118.123973 0.022522 BFGS: 341 16:14:23 -118.127721 0.022696 BFGS: 342 16:14:23 -118.131438 0.022864 BFGS: 343 16:14:23 -118.135125 0.023025 BFGS: 344 16:14:24 -118.138784 0.023179 BFGS: 345 16:14:24 -118.142414 0.023327 BFGS: 346 16:14:24 -118.146018 0.023468 BFGS: 347 16:14:24 -118.149595 0.023604 BFGS: 348 16:14:24 -118.153146 0.023728 BFGS: 349 16:14:25 -118.156676 0.023799 BFGS: 350 16:14:25 -118.160185 0.023869 BFGS: 351 16:14:25 -118.163674 0.023936 BFGS: 352 16:14:25 -118.167144 0.024002 BFGS: 353 16:14:25 -118.170596 0.024064 BFGS: 354 16:14:26 -118.174031 0.024124 BFGS: 355 16:14:26 -118.177450 0.024180 BFGS: 356 16:14:26 -118.180853 0.024218 BFGS: 357 16:14:26 -118.184242 0.024233 BFGS: 358 16:14:26 -118.187619 0.024250 BFGS: 359 16:14:27 -118.190984 0.024266 BFGS: 360 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1107 16:15:28 -157.110415 0.089497 BFGS: 1108 16:15:29 -157.117201 0.088651 BFGS: 1109 16:15:29 -157.123945 0.087806 BFGS: 1110 16:15:29 -157.130645 0.086963 BFGS: 1111 16:15:29 -157.137302 0.086120 BFGS: 1112 16:15:29 -157.143916 0.085279 BFGS: 1113 16:15:29 -157.150486 0.084439 BFGS: 1114 16:15:29 -157.157014 0.083600 BFGS: 1115 16:15:29 -157.163499 0.082762 BFGS: 1116 16:15:29 -157.169941 0.081925 BFGS: 1117 16:15:29 -157.176340 0.081090 BFGS: 1118 16:15:29 -157.182696 0.080256 BFGS: 1119 16:15:29 -157.189009 0.079423 BFGS: 1120 16:15:29 -157.195279 0.078592 BFGS: 1121 16:15:29 -157.201507 0.077762 BFGS: 1122 16:15:30 -157.207691 0.076933 BFGS: 1123 16:15:30 -157.213833 0.076106 BFGS: 1124 16:15:30 -157.219932 0.075281 BFGS: 1125 16:15:30 -157.225988 0.074456 BFGS: 1126 16:15:30 -157.232002 0.073634 BFGS: 1127 16:15:30 -157.237972 0.072812 BFGS: 1128 16:15:30 -157.243900 0.071993 BFGS: 1129 16:15:30 -157.249786 0.071174 BFGS: 1130 16:15:30 -157.255629 0.070358 BFGS: 1131 16:15:30 -157.261429 0.069543 BFGS: 1132 16:15:30 -157.267186 0.068729 BFGS: 1133 16:15:30 -157.272901 0.067918 BFGS: 1134 16:15:30 -157.278574 0.067108 BFGS: 1135 16:15:30 -157.284203 0.066299 BFGS: 1136 16:15:31 -157.289791 0.065492 BFGS: 1137 16:15:31 -157.295336 0.064687 BFGS: 1138 16:15:31 -157.300838 0.063884 BFGS: 1139 16:15:31 -157.306298 0.063082 BFGS: 1140 16:15:31 -157.311715 0.062283 BFGS: 1141 16:15:31 -157.317091 0.061485 BFGS: 1142 16:15:31 -157.322423 0.060688 BFGS: 1143 16:15:31 -157.327714 0.059894 BFGS: 1144 16:15:31 -157.332962 0.059102 BFGS: 1145 16:15:31 -157.338167 0.058311 BFGS: 1146 16:15:31 -157.343330 0.057522 BFGS: 1147 16:15:31 -157.348451 0.056736 BFGS: 1148 16:15:31 -157.353527 0.056009 BFGS: 1149 16:15:31 -157.358560 0.055282 BFGS: 1150 16:15:31 -157.363555 0.054660 BFGS: 1151 16:15:32 -157.368514 0.054027 BFGS: 1152 16:15:32 -157.373437 0.053384 BFGS: 1153 16:15:32 -157.378324 0.052737 BFGS: 1154 16:15:32 -157.383173 0.052087 BFGS: 1155 16:15:32 -157.387986 0.051436 BFGS: 1156 16:15:32 -157.392762 0.050783 BFGS: 1157 16:15:32 -157.397501 0.050129 BFGS: 1158 16:15:32 -157.402203 0.049475 BFGS: 1159 16:15:32 -157.406867 0.048820 BFGS: 1160 16:15:32 -157.411494 0.048164 BFGS: 1161 16:15:32 -157.416084 0.047507 BFGS: 1162 16:15:32 -157.420637 0.046851 BFGS: 1163 16:15:32 -157.425152 0.046194 BFGS: 1164 16:15:32 -157.429629 0.045537 BFGS: 1165 16:15:33 -157.434069 0.044879 BFGS: 1166 16:15:33 -157.438472 0.044222 BFGS: 1167 16:15:33 -157.442837 0.043565 BFGS: 1168 16:15:33 -157.447165 0.042908 BFGS: 1169 16:15:33 -157.451455 0.042251 BFGS: 1170 16:15:33 -157.455707 0.041595 BFGS: 1171 16:15:33 -157.459922 0.040939 BFGS: 1172 16:15:33 -157.464100 0.040283 BFGS: 1173 16:15:33 -157.468259 0.039628 BFGS: 1174 16:15:33 -157.472359 0.038992 BFGS: 1175 16:15:33 -157.476786 0.038399 BFGS: 1176 16:15:33 -157.481153 0.037811 BFGS: 1177 16:15:33 -157.489122 0.034494 BFGS: 1178 16:15:34 -157.493385 0.034098 BFGS: 1179 16:15:34 -157.497686 0.033595 BFGS: 1180 16:15:34 -157.501967 0.033118 BFGS: 1181 16:15:34 -157.506252 0.032639 BFGS: 1182 16:15:34 -157.510535 0.032177 BFGS: 1183 16:15:34 -157.514819 0.031728 BFGS: 1184 16:15:34 -157.519103 0.031294 BFGS: 1185 16:15:34 -157.523388 0.030876 BFGS: 1186 16:15:34 -157.527673 0.030472 BFGS: 1187 16:15:34 -157.531959 0.030083 BFGS: 1188 16:15:34 -157.536246 0.029897 BFGS: 1189 16:15:34 -157.540533 0.029787 BFGS: 1190 16:15:34 -157.544822 0.029680 BFGS: 1191 16:15:34 -157.549111 0.029577 BFGS: 1192 16:15:35 -157.553402 0.029477 BFGS: 1193 16:15:35 -157.557693 0.029381 BFGS: 1194 16:15:35 -157.561986 0.029288 BFGS: 1195 16:15:35 -157.566280 0.029197 BFGS: 1196 16:15:35 -157.570575 0.029110 BFGS: 1197 16:15:35 -157.574871 0.029025 BFGS: 1198 16:15:35 -157.579168 0.028942 BFGS: 1199 16:15:35 -157.583467 0.028862 BFGS: 1200 16:15:35 -157.587767 0.028785 BFGS: 1201 16:15:35 -157.592068 0.028709 BFGS: 1202 16:15:35 -157.596371 0.028636 BFGS: 1203 16:15:35 -157.600675 0.028565 BFGS: 1204 16:15:35 -157.604981 0.028495 BFGS: 1205 16:15:36 -157.609288 0.028428 BFGS: 1206 16:15:36 -157.613597 0.028362 BFGS: 1207 16:15:36 -157.617906 0.028298 BFGS: 1208 16:15:36 -157.622218 0.028235 BFGS: 1209 16:15:36 -157.626531 0.028174 BFGS: 1210 16:15:36 -157.630845 0.028114 BFGS: 1211 16:15:36 -157.635161 0.028056 BFGS: 1212 16:15:36 -157.639479 0.027998 BFGS: 1213 16:15:36 -157.643798 0.027942 BFGS: 1214 16:15:36 -157.648119 0.027888 BFGS: 1215 16:15:36 -157.652441 0.027834 BFGS: 1216 16:15:36 -157.656765 0.027781 BFGS: 1217 16:15:36 -157.661090 0.027729 BFGS: 1218 16:15:36 -157.665417 0.027679 BFGS: 1219 16:15:37 -157.669745 0.027629 BFGS: 1220 16:15:37 -157.674076 0.027580 BFGS: 1221 16:15:37 -157.678407 0.027532 BFGS: 1222 16:15:37 -157.682740 0.027484 BFGS: 1223 16:15:37 -157.687075 0.027438 BFGS: 1224 16:15:37 -157.691412 0.027392 BFGS: 1225 16:15:37 -157.695750 0.027346 BFGS: 1226 16:15:37 -157.700089 0.027302 BFGS: 1227 16:15:37 -157.704430 0.027258 BFGS: 1228 16:15:37 -157.708773 0.027214 BFGS: 1229 16:15:37 -157.713117 0.027171 BFGS: 1230 16:15:37 -157.717463 0.027129 BFGS: 1231 16:15:38 -157.721810 0.027087 BFGS: 1232 16:15:38 -157.726159 0.027046 BFGS: 1233 16:15:38 -157.730510 0.027005 BFGS: 1234 16:15:38 -157.734862 0.026965 BFGS: 1235 16:15:38 -157.739216 0.026925 BFGS: 1236 16:15:39 -157.743571 0.026886 BFGS: 1237 16:15:39 -157.747927 0.026847 BFGS: 1238 16:15:39 -157.752286 0.026808 BFGS: 1239 16:15:39 -157.756645 0.026770 BFGS: 1240 16:15:39 -157.761007 0.026732 BFGS: 1241 16:15:39 -157.765369 0.026694 BFGS: 1242 16:15:40 -157.769734 0.026657 BFGS: 1243 16:15:40 -157.774091 0.026425 BFGS: 1244 16:15:40 -157.778416 0.026169 BFGS: 1245 16:15:40 -157.782709 0.025952 BFGS: 1246 16:15:41 -157.786973 0.025749 BFGS: 1247 16:15:41 -157.791209 0.025552 BFGS: 1248 16:15:41 -157.795417 0.025358 BFGS: 1249 16:15:41 -157.799598 0.025164 BFGS: 1250 16:15:42 -157.803751 0.024971 BFGS: 1251 16:15:42 -157.807877 0.024778 BFGS: 1252 16:15:42 -157.811976 0.024584 BFGS: 1253 16:15:43 -157.816047 0.024389 BFGS: 1254 16:15:43 -157.820090 0.024194 BFGS: 1255 16:15:43 -157.824106 0.023999 BFGS: 1256 16:15:43 -157.828095 0.023803 BFGS: 1257 16:15:43 -157.832056 0.023607 BFGS: 1258 16:15:44 -157.835989 0.023410 BFGS: 1259 16:15:44 -157.839895 0.023213 BFGS: 1260 16:15:44 -157.843772 0.023016 BFGS: 1261 16:15:44 -157.847623 0.022819 BFGS: 1262 16:15:44 -157.851445 0.022621 BFGS: 1263 16:15:44 -157.855240 0.022423 BFGS: 1264 16:15:44 -157.859007 0.022225 BFGS: 1265 16:15:45 -157.862746 0.022026 BFGS: 1266 16:15:45 -157.866456 0.021828 BFGS: 1267 16:15:45 -157.870140 0.021629 BFGS: 1268 16:15:45 -157.873795 0.021430 BFGS: 1269 16:15:45 -157.877422 0.021231 BFGS: 1270 16:15:45 -157.881021 0.021031 BFGS: 1271 16:15:45 -157.884591 0.020832 BFGS: 1272 16:15:45 -157.888134 0.020633 BFGS: 1273 16:15:45 -157.891649 0.020433 BFGS: 1274 16:15:46 -157.895135 0.020233 BFGS: 1275 16:15:46 -157.898593 0.020034 BFGS: 1276 16:15:46 -157.902023 0.019834 BFGS: 1277 16:15:46 -157.905424 0.019634 BFGS: 1278 16:15:46 -157.908797 0.019434 BFGS: 1279 16:15:46 -157.912142 0.019234 BFGS: 1280 16:15:46 -157.915458 0.019034 BFGS: 1281 16:15:46 -157.918746 0.018834 BFGS: 1282 16:15:47 -157.922005 0.018634 BFGS: 1283 16:15:47 -157.925236 0.018434 BFGS: 1284 16:15:47 -157.928438 0.018234 BFGS: 1285 16:15:47 -157.931611 0.018034 BFGS: 1286 16:15:47 -157.934756 0.017834 BFGS: 1287 16:15:47 -157.937872 0.017634 BFGS: 1288 16:15:47 -157.940959 0.017434 BFGS: 1289 16:15:47 -157.944018 0.017234 BFGS: 1290 16:15:48 -157.947047 0.017034 BFGS: 1291 16:15:48 -157.950048 0.016834 BFGS: 1292 16:15:48 -157.953020 0.016635 BFGS: 1293 16:15:48 -157.955963 0.016435 BFGS: 1294 16:15:48 -157.958877 0.016235 BFGS: 1295 16:15:48 -157.961761 0.016035 BFGS: 1296 16:15:48 -157.964617 0.015836 BFGS: 1297 16:15:48 -157.967444 0.015636 BFGS: 1298 16:15:48 -157.970241 0.015437 BFGS: 1299 16:15:49 -157.973009 0.015237 BFGS: 1300 16:15:49 -157.975748 0.015038 BFGS: 1301 16:15:49 -157.978458 0.014839 BFGS: 1302 16:15:49 -157.981138 0.014640 BFGS: 1303 16:15:49 -157.983789 0.014441 BFGS: 1304 16:15:49 -157.986410 0.014242 BFGS: 1305 16:15:49 -157.989002 0.014043 BFGS: 1306 16:15:49 -157.991564 0.013844 BFGS: 1307 16:15:50 -157.994097 0.013646 BFGS: 1308 16:15:50 -157.996600 0.013447 BFGS: 1309 16:15:50 -157.999073 0.013249 BFGS: 1310 16:15:50 -158.001517 0.013051 BFGS: 1311 16:15:50 -158.003931 0.012853 BFGS: 1312 16:15:50 -158.006315 0.012655 BFGS: 1313 16:15:50 -158.008669 0.012457 BFGS: 1314 16:15:50 -158.010993 0.012259 BFGS: 1315 16:15:51 -158.013287 0.012062 BFGS: 1316 16:15:51 -158.015551 0.011864 BFGS: 1317 16:15:51 -158.017786 0.011667 BFGS: 1318 16:15:51 -158.019990 0.011470 BFGS: 1319 16:15:51 -158.022163 0.011273 BFGS: 1320 16:15:51 -158.024307 0.011077 BFGS: 1321 16:15:51 -158.026420 0.010880 BFGS: 1322 16:15:51 -158.028503 0.010684 BFGS: 1323 16:15:52 -158.030555 0.010488 BFGS: 1324 16:15:52 -158.032577 0.010292 BFGS: 1325 16:15:52 -158.034569 0.010096 BFGS: 1326 16:15:52 -158.036530 0.009901 BFGS: 1327 16:15:52 -158.038460 0.009706 BFGS: 1328 16:15:52 -158.040360 0.009511 BFGS: 1329 16:15:52 -158.042229 0.009316 BFGS: 1330 16:15:52 -158.044067 0.009122 BFGS: 1331 16:15:52 -158.045874 0.008928 BFGS: 1332 16:15:52 -158.047650 0.008734 BFGS: 1333 16:15:52 -158.049395 0.008540 BFGS: 1334 16:15:52 -158.051110 0.008347 BFGS: 1335 16:15:52 -158.052793 0.008154 BFGS: 1336 16:15:52 -158.054445 0.007961 BFGS: 1337 16:15:53 -158.056065 0.007769 BFGS: 1338 16:15:53 -158.057655 0.007577 BFGS: 1339 16:15:53 -158.059213 0.007385 BFGS: 1340 16:15:53 -158.060740 0.007194 BFGS: 1341 16:15:53 -158.062235 0.007003 BFGS: 1342 16:15:53 -158.063698 0.006812 BFGS: 1343 16:15:53 -158.065130 0.006622 BFGS: 1344 16:15:53 -158.066531 0.006432 BFGS: 1345 16:15:54 -158.067899 0.006243 BFGS: 1346 16:15:54 -158.069236 0.006054 BFGS: 1347 16:15:54 -158.070541 0.005866 BFGS: 1348 16:15:54 -158.071814 0.005678 BFGS: 1349 16:15:54 -158.073055 0.005490 BFGS: 1350 16:15:55 -158.074263 0.005304 BFGS: 1351 16:15:55 -158.075440 0.005117 BFGS: 1352 16:15:55 -158.076584 0.004931 BFGS: 1353 16:15:55 -158.077696 0.004746 BFGS: 1354 16:15:55 -158.078776 0.004562 BFGS: 1355 16:15:56 -158.079823 0.004378 BFGS: 1356 16:15:56 -158.080838 0.004205 BFGS: 1357 16:15:56 -158.081819 0.004075 BFGS: 1358 16:15:56 -158.082769 0.003944 BFGS: 1359 16:15:56 -158.083685 0.003814 BFGS: 1360 16:15:57 -158.084569 0.003682 BFGS: 1361 16:15:57 -158.085419 0.003551 BFGS: 1362 16:15:57 -158.086237 0.003418 BFGS: 1363 16:15:57 -158.087022 0.003285 BFGS: 1364 16:15:57 -158.087773 0.003152 BFGS: 1365 16:15:57 -158.088491 0.003173 BFGS: 1366 16:15:58 -158.089175 0.003227 BFGS: 1367 16:15:58 -158.089827 0.003274 BFGS: 1368 16:15:58 -158.090444 0.003315 BFGS: 1369 16:15:58 -158.091028 0.003348 BFGS: 1370 16:15:58 -158.091579 0.003374 BFGS: 1371 16:15:59 -158.092095 0.003391 BFGS: 1372 16:15:59 -158.092578 0.003400 BFGS: 1373 16:15:59 -158.093026 0.003399 BFGS: 1374 16:15:59 -158.093441 0.003387 BFGS: 1375 16:16:00 -158.093821 0.003365 BFGS: 1376 16:16:00 -158.094167 0.003329 BFGS: 1377 16:16:00 -158.094479 0.003280 BFGS: 1378 16:16:00 -158.094756 0.003214 BFGS: 1379 16:16:00 -158.094998 0.003131 BFGS: 1380 16:16:01 -158.095206 0.003027 BFGS: 1381 16:16:01 -158.095379 0.002897 BFGS: 1382 16:16:01 -158.095517 0.002737 BFGS: 1383 16:16:01 -158.095620 0.002536 BFGS: 1384 16:16:01 -158.095688 0.002263 BFGS: 1385 16:16:02 -158.095726 0.001893 BFGS: 1386 16:16:02 -158.095733 0.001523 BFGS: 1387 16:16:02 -158.095733 0.001402 BFGS: 1388 16:16:02 -158.095735 0.000073 BFGS: 1389 16:16:02 -158.095735 0.000022 BFGS: 1390 16:16:02 -158.095735 0.000008 BFGS: 1391 16:16:02 -158.095735 0.000002 BFGS: 1392 16:16:02 -158.095735 0.000000 BFGS: 1393 16:16:02 -158.095735 0.000000 BFGS: 1394 16:16:03 -158.095735 0.000000 Minimization converged after 1394 steps. Maximum force component: 4.1796323797585247e-10 eV/Angstrom Maximum stress component: 8.00398283887424e-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 0.00000000e+00] [2.68648285e-01 5.00000000e-01 5.00000000e-01] [7.68648285e-01 5.00000000e-01 3.71763136e-32] [2.31351715e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.31351715e-01 1.44618218e-32] [5.00000000e-01 2.68648285e-01 5.00000000e-01] [1.00000000e+00 7.68648285e-01 5.00000000e-01] [5.00000000e-01 2.31351715e-01 1.34288345e-32] [1.00000000e+00 0.00000000e+00 7.31351715e-01] [5.00000000e-01 5.00000000e-01 2.68648285e-01] [5.00000000e-01 0.00000000e+00 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 0.00000000e+00] [7.68648285e-01 2.45895882e-32 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 3.04955807e-32] [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 7.98319509e-33 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([[17.152733651821112, 2.7145548224935573e-34, 1.6897448148990835e-33], [-8.585319941925274e-32, 17.152733651821112, 2.584602145046728e-18], [-1.6698588703295427e-33, 2.5846021450467175e-18, 17.152733651821112]]) forces = [[ 1.49970601e-10 2.55470383e-31 1.93805118e-31] [-1.49970601e-10 -7.04745885e-32 -2.11423766e-31] [-1.49970601e-10 -1.80591133e-31 6.60699267e-32] [ 1.49970601e-10 2.81898354e-31 -2.11423766e-31] [-7.92839121e-32 1.49970601e-10 2.26903149e-29] [-4.93322120e-31 -1.49970601e-10 -2.25978170e-29] [-3.12730987e-31 -1.49970601e-10 -2.30030459e-29] [ 1.40949177e-31 1.49970601e-10 2.25978170e-29] [-7.04745885e-32 2.28092408e-29 1.49970601e-10] [-4.22847531e-31 -2.26682916e-29 -1.49970601e-10] [-4.93322120e-31 -2.27387662e-29 -1.49970601e-10] [ 1.58567824e-31 2.25713891e-29 1.49970601e-10] [ 8.80932356e-32 1.49970601e-10 2.58396481e-29] [-5.63796708e-31 -1.49970601e-10 -2.30206646e-29] [-4.22847531e-31 -1.49970601e-10 -2.23159187e-29] [ 7.04745885e-32 1.49970601e-10 2.33025629e-29] [ 1.49970601e-10 2.37325388e-45 -9.86644239e-31] [-1.49970601e-10 1.40949177e-31 -4.22847531e-31] [-1.49970601e-10 -2.46661060e-31 -8.89741680e-31] [ 1.49970601e-10 7.04745885e-31 2.81898354e-31] [ 6.69508591e-31 -2.25625797e-29 -1.49970601e-10] [ 2.81898354e-31 2.30206646e-29 1.49970601e-10] [ 7.04745885e-31 2.25978170e-29 1.49970601e-10] [ 1.40949177e-31 -2.25097238e-29 -1.49970601e-10] [ 1.49970601e-10 1.58567824e-31 2.64279707e-32] [-1.49970601e-10 -2.37346626e-45 -4.22847531e-31] [-1.49970601e-10 -3.69991590e-31 -5.28559414e-31] [ 1.49970601e-10 7.04745885e-32 3.52372943e-31] [ 1.40949177e-31 1.49970601e-10 2.27387662e-29] [-3.87610237e-31 -1.49970601e-10 -2.28444781e-29] [-7.04745885e-32 -1.49970601e-10 -2.25273424e-29] [-7.04745885e-32 1.49970601e-10 2.25625797e-29] [ 1.49970601e-10 -1.40949177e-30 1.47736453e-44] [-1.49970601e-10 -2.11423766e-31 3.69991590e-31] [-1.49970601e-10 7.04745885e-32 5.99034002e-31] [ 1.49970601e-10 -5.63796708e-31 1.47737727e-44] [ 2.81898354e-31 -2.24568678e-29 -1.49970601e-10] [ 2.81898354e-31 2.28797154e-29 1.49970601e-10] [-2.81898354e-31 2.14702236e-29 1.49970601e-10] [-9.51406945e-31 -2.21573508e-29 -1.49970601e-10] [-2.11423766e-31 2.29854273e-29 1.49970601e-10] [-2.11423766e-31 -2.23863933e-29 -1.49970601e-10] [-2.11423766e-31 -2.20890786e-29 -1.49970601e-10] [-7.04745885e-32 2.23863933e-29 1.49970601e-10] [-2.11423766e-31 1.49970601e-10 1.88626638e-29] [ 1.40949177e-31 -1.49970601e-10 -2.17521220e-29] [-1.55044095e-30 -1.49970601e-10 -2.41482580e-29] [ 1.90281389e-30 1.49970601e-10 2.19635457e-29] [-2.11423766e-30 1.89397172e-10 -1.89397172e-10] [ 5.63796708e-31 -1.89397172e-10 -1.89397172e-10] [ 2.81898354e-31 1.89397172e-10 1.89397172e-10] [-2.25518683e-30 -1.89397172e-10 1.89397172e-10] [-1.89397172e-10 2.96662711e-29 1.89397172e-10] [-1.89397172e-10 -3.36128481e-29 -1.89397172e-10] [ 1.89397172e-10 2.74110843e-29 1.89397172e-10] [ 1.89397172e-10 -2.99481695e-29 -1.89397172e-10] [ 1.89397172e-10 -1.89397172e-10 -2.51558975e-29] [-1.89397172e-10 -1.89397172e-10 -3.50223399e-29] [ 1.89397172e-10 1.89397172e-10 2.76929827e-29] [-1.89397172e-10 1.89397172e-10 2.57196942e-29] [-1.69139012e-30 1.89397172e-10 -1.89397172e-10] [ 5.77891626e-30 -1.89397172e-10 -1.89397172e-10] [-7.32935721e-30 1.89397172e-10 1.89397172e-10] [ 1.12759342e-30 -1.89397172e-10 1.89397172e-10] [-1.89397172e-10 3.02300678e-29 1.89397172e-10] [-1.89397172e-10 -2.65301519e-29 -1.89397172e-10] [ 1.89397172e-10 2.85386777e-29 1.89397172e-10] [ 1.89397172e-10 -2.91024744e-29 -1.89397172e-10] [ 1.89397172e-10 -1.89397172e-10 -2.91024744e-29] [-1.89397172e-10 -1.89397172e-10 -2.88205761e-29] [ 1.89397172e-10 1.89397172e-10 2.34645073e-29] [-1.89397172e-10 1.89397172e-10 3.07938645e-29] [ 4.51037367e-30 1.89397172e-10 -1.89397172e-10] [ 5.63796708e-31 -1.89397172e-10 -1.89397172e-10] [-3.38278025e-30 1.89397172e-10 1.89397172e-10] [-5.07417037e-30 -1.89397172e-10 1.89397172e-10] [-1.89397172e-10 2.79748810e-29 1.89397172e-10] [-1.89397172e-10 -3.19214580e-29 -1.89397172e-10] [ 1.89397172e-10 2.93843728e-29 1.89397172e-10] [ 1.89397172e-10 -2.85386777e-29 -1.89397172e-10] [ 1.89397172e-10 -1.89397172e-10 -2.99481695e-29] [-1.89397172e-10 -1.89397172e-10 -2.57196942e-29] [ 1.89397172e-10 1.89397172e-10 3.50223399e-29] [-1.89397172e-10 1.89397172e-10 3.13576613e-29] [-5.63796708e-31 1.89397172e-10 -1.89397172e-10] [ 1.69139012e-30 -1.89397172e-10 -1.89397172e-10] [ 3.66467860e-30 1.89397172e-10 1.89397172e-10] [-2.25518683e-30 -1.89397172e-10 1.89397172e-10] [-1.89397172e-10 2.36054565e-29 1.89397172e-10] [-1.89397172e-10 -2.96662711e-29 -1.89397172e-10] [ 1.89397172e-10 2.85386777e-29 1.89397172e-10] [ 1.89397172e-10 -3.13576613e-29 -1.89397172e-10] [ 1.89397172e-10 -1.89397172e-10 -2.85386777e-29] [-1.89397172e-10 -1.89397172e-10 -3.61499333e-29] [ 1.89397172e-10 1.89397172e-10 2.91024744e-29] [-1.89397172e-10 1.89397172e-10 2.57196942e-29] [-1.46587144e-29 4.17963238e-10 -4.17963238e-10] [-1.69139012e-30 -4.17963238e-10 -4.17963238e-10] [-2.13268751e-42 4.17963238e-10 4.17963238e-10] [-1.69139012e-30 -4.17963238e-10 4.17963238e-10] [-4.17963238e-10 6.46707789e-29 4.17963238e-10] [-4.17963238e-10 -6.69259657e-29 -4.17963238e-10] [ 4.17963238e-10 6.52345756e-29 4.17963238e-10] [ 4.17963238e-10 -7.07315935e-29 -4.17963238e-10] [ 4.17963238e-10 -4.17963238e-10 -6.55164740e-29] [-4.17963238e-10 -4.17963238e-10 -5.95966085e-29] [ 4.17963238e-10 4.17963238e-10 6.28384396e-29] [-4.17963238e-10 4.17963238e-10 6.35431855e-29] [ 3.38278025e-30 4.17963238e-10 -4.17963238e-10] [ 4.36942449e-30 -4.17963238e-10 -4.17963238e-10] [-5.63796708e-30 4.17963238e-10 4.17963238e-10] [ 1.97328848e-30 -4.17963238e-10 4.17963238e-10] [-4.17963238e-10 6.01604052e-29 4.17963238e-10] [-4.17963238e-10 -6.23451175e-29 -4.17963238e-10] [ 4.17963238e-10 6.35431855e-29 4.17963238e-10] [ 4.17963238e-10 -6.24155921e-29 -4.17963238e-10] [ 4.17963238e-10 -4.17963238e-10 -6.46707789e-29] [-4.17963238e-10 -4.17963238e-10 -6.29793888e-29] [ 4.17963238e-10 4.17963238e-10 6.18517954e-29] [-4.17963238e-10 4.17963238e-10 6.12879987e-29] [ 3.10088189e-30 4.17963238e-10 -4.17963238e-10] [ 2.25518683e-30 -4.17963238e-10 -4.17963238e-10] [ 4.51037367e-30 4.17963238e-10 4.17963238e-10] [ 3.66467860e-30 -4.17963238e-10 4.17963238e-10] [-4.17963238e-10 6.41069822e-29 4.17963238e-10] [-4.17963238e-10 -6.15698970e-29 -4.17963238e-10] [ 4.17963238e-10 6.87583050e-29 4.17963238e-10] [ 4.17963238e-10 -5.84690151e-29 -4.17963238e-10] [ 4.17963238e-10 -4.17963238e-10 -6.63621690e-29] [-4.17963238e-10 -4.17963238e-10 -6.41069822e-29] [ 4.17963238e-10 4.17963238e-10 6.46707789e-29] [-4.17963238e-10 4.17963238e-10 6.35431855e-29] [ 5.63796708e-31 4.17963238e-10 -4.17963238e-10] [-2.25518683e-30 -4.17963238e-10 -4.17963238e-10] [ 4.22847531e-31 4.17963238e-10 4.17963238e-10] [ 5.63796708e-31 -4.17963238e-10 4.17963238e-10] [-4.17963238e-10 6.55164740e-29 4.17963238e-10] [-4.17963238e-10 -6.07242020e-29 -4.17963238e-10] [ 4.17963238e-10 6.57983723e-29 4.17963238e-10] [ 4.17963238e-10 -6.35431855e-29 -4.17963238e-10] [ 4.17963238e-10 -4.17963238e-10 -6.01604052e-29] [-4.17963238e-10 -4.17963238e-10 -5.90328118e-29] [ 4.17963238e-10 4.17963238e-10 6.35431855e-29] [-4.17963238e-10 4.17963238e-10 6.14289478e-29]] stress = [-8.00398284e-12 -8.00398284e-12 -8.00398284e-12 4.36061202e-31 -1.67576750e-34 -2.16817348e-53] energy per atom = -1.097887047168979 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0