element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:10:17 192.087622 45.019418 BFGS: 1 17:10:17 141.823595 41.105949 BFGS: 2 17:10:17 105.910728 39.226272 BFGS: 3 17:10:18 78.931932 37.885043 BFGS: 4 17:10:18 56.715895 36.432742 BFGS: 5 17:10:18 38.110346 34.857889 BFGS: 6 17:10:18 23.798443 33.374085 BFGS: 7 17:10:18 12.097715 31.964138 BFGS: 8 17:10:18 2.198451 30.623021 BFGS: 9 17:10:19 -6.472810 29.331366 BFGS: 10 17:10:19 -14.513189 28.030852 BFGS: 11 17:10:19 -21.775509 26.770939 BFGS: 12 17:10:19 -28.455357 25.538768 BFGS: 13 17:10:19 -34.408582 24.382381 BFGS: 14 17:10:19 -40.288282 23.177330 BFGS: 15 17:10:19 -45.730236 22.008048 BFGS: 16 17:10:20 -50.732788 20.997011 BFGS: 17 17:10:20 -55.300586 20.663770 BFGS: 18 17:10:20 -59.447801 20.326223 BFGS: 19 17:10:20 -63.199465 20.176171 BFGS: 20 17:10:20 -66.465384 19.664277 BFGS: 21 17:10:20 -69.567213 19.336986 BFGS: 22 17:10:20 -72.374232 19.018242 BFGS: 23 17:10:20 -74.919260 18.709064 BFGS: 24 17:10:20 -77.234183 18.595833 BFGS: 25 17:10:20 -79.278840 18.311592 BFGS: 26 17:10:21 -81.167960 17.850440 BFGS: 27 17:10:21 -82.987336 17.577696 BFGS: 28 17:10:21 -84.669859 17.313863 BFGS: 29 17:10:21 -86.231756 17.058500 BFGS: 30 17:10:21 -87.682860 16.811891 BFGS: 31 17:10:21 -89.027465 16.575051 BFGS: 32 17:10:21 -90.278943 16.242979 BFGS: 33 17:10:21 -91.475733 16.020918 BFGS: 34 17:10:21 -92.597166 15.910345 BFGS: 35 17:10:21 -93.632620 15.600921 BFGS: 36 17:10:22 -94.634865 15.399389 BFGS: 37 17:10:22 -95.586438 15.203618 BFGS: 38 17:10:22 -96.492165 15.013143 BFGS: 39 17:10:22 -97.356524 14.827548 BFGS: 40 17:10:22 -98.184678 14.749410 BFGS: 41 17:10:22 -98.964249 14.573661 BFGS: 42 17:10:22 -99.715740 14.298928 BFGS: 43 17:10:22 -100.456649 14.129080 BFGS: 44 17:10:22 -101.172267 13.962601 BFGS: 45 17:10:22 -101.864276 13.799292 BFGS: 46 17:10:23 -102.534164 13.638971 BFGS: 47 17:10:23 -103.183754 13.583372 BFGS: 48 17:10:23 -103.801673 13.327622 BFGS: 49 17:10:23 -104.415806 13.175129 BFGS: 50 17:10:23 -105.012999 13.126437 BFGS: 51 17:10:23 -105.583500 12.878028 BFGS: 52 17:10:24 -106.151480 12.833302 BFGS: 53 17:10:24 -106.695099 12.589214 BFGS: 54 17:10:24 -107.236837 12.666380 BFGS: 55 17:10:24 -107.749399 12.308142 BFGS: 56 17:10:24 -108.271674 12.169035 BFGS: 57 17:10:24 -108.780498 12.132048 BFGS: 58 17:10:24 -109.267528 11.897121 BFGS: 59 17:10:25 -109.751758 11.763419 BFGS: 60 17:10:25 -110.223618 11.631424 BFGS: 61 17:10:25 -110.684046 11.600599 BFGS: 62 17:10:25 -111.125575 11.373018 BFGS: 63 17:10:25 -111.564307 11.344928 BFGS: 64 17:10:25 -111.985904 11.219628 BFGS: 65 17:10:25 -112.397550 10.997106 BFGS: 66 17:10:25 -112.806588 10.972863 BFGS: 67 17:10:25 -113.199842 10.753560 BFGS: 68 17:10:25 -113.590192 10.731722 BFGS: 69 17:10:25 -113.966360 10.613414 BFGS: 70 17:10:25 -114.334520 10.664178 BFGS: 71 17:10:25 -114.685697 10.381276 BFGS: 72 17:10:25 -115.037125 10.169494 BFGS: 73 17:10:25 -115.385471 10.153071 BFGS: 74 17:10:25 -115.721401 10.142578 BFGS: 75 17:10:25 -116.033394 9.835023 BFGS: 76 17:10:25 -116.354557 9.822021 BFGS: 77 17:10:25 -116.660876 9.618188 BFGS: 78 17:10:25 -116.964073 9.511590 BFGS: 79 17:10:25 -117.259363 9.657113 BFGS: 80 17:10:25 -117.534528 9.303011 BFGS: 81 17:10:26 -117.815383 9.199944 BFGS: 82 17:10:26 -118.087407 9.098237 BFGS: 83 17:10:26 -118.350881 8.997889 BFGS: 84 17:10:26 -118.605909 8.898874 BFGS: 85 17:10:26 -118.853613 8.991741 BFGS: 86 17:10:26 -119.084554 8.705321 BFGS: 87 17:10:26 -119.317602 8.610039 BFGS: 88 17:10:26 -119.542730 8.516082 BFGS: 89 17:10:26 -119.759985 8.423436 BFGS: 90 17:10:26 -119.969536 8.332082 BFGS: 91 17:10:26 -120.171018 8.167526 BFGS: 92 17:10:26 -120.368342 8.078991 BFGS: 93 17:10:26 -120.557580 7.991939 BFGS: 94 17:10:26 -120.739372 7.906348 BFGS: 95 17:10:27 -120.913844 7.822197 BFGS: 96 17:10:27 -121.081048 7.739449 BFGS: 97 17:10:27 -121.240757 7.565679 BFGS: 98 17:10:27 -121.397624 7.485678 BFGS: 99 17:10:27 -121.547356 7.407023 BFGS: 100 17:10:27 -121.690365 7.329696 BFGS: 101 17:10:27 -121.826632 7.253666 BFGS: 102 17:10:27 -121.956543 7.178914 BFGS: 103 17:10:27 -122.080053 7.105414 BFGS: 104 17:10:27 -122.197274 7.033141 BFGS: 105 17:10:27 -122.308011 6.962066 BFGS: 106 17:10:27 -122.412870 6.892178 BFGS: 107 17:10:27 -122.511734 6.823438 BFGS: 108 17:10:27 -122.604932 6.755843 BFGS: 109 17:10:27 -122.692487 6.689365 BFGS: 110 17:10:28 -122.774181 6.623968 BFGS: 111 17:10:28 -122.850441 6.559650 BFGS: 112 17:10:28 -122.921343 6.496381 BFGS: 113 17:10:28 -122.987006 6.434960 BFGS: 114 17:10:28 -123.047418 6.377048 BFGS: 115 17:10:28 -123.102703 6.319886 BFGS: 116 17:10:28 -123.152719 6.263443 BFGS: 117 17:10:29 -123.197861 6.207739 BFGS: 118 17:10:29 -123.238153 6.152741 BFGS: 119 17:10:29 -123.273615 6.098430 BFGS: 120 17:10:29 -123.304539 6.044818 BFGS: 121 17:10:29 -123.330843 5.991866 BFGS: 122 17:10:29 -123.352772 5.939580 BFGS: 123 17:10:29 -123.370415 5.887944 BFGS: 124 17:10:29 -123.383783 5.836941 BFGS: 125 17:10:29 -123.392737 5.786547 BFGS: 126 17:10:29 -123.397835 5.736778 BFGS: 127 17:10:30 -123.398833 5.687602 BFGS: 128 17:10:30 -123.396026 5.639009 BFGS: 129 17:10:30 -123.389393 5.591001 BFGS: 130 17:10:30 -123.379023 5.543555 BFGS: 131 17:10:30 -123.365128 5.496672 BFGS: 132 17:10:31 -123.347830 5.450337 BFGS: 133 17:10:31 -123.327028 5.404527 BFGS: 134 17:10:31 -123.302867 5.359245 BFGS: 135 17:10:31 -123.275476 5.314482 BFGS: 136 17:10:31 -123.245125 5.270237 BFGS: 137 17:10:31 -123.211406 5.226468 BFGS: 138 17:10:31 -123.175019 5.183199 BFGS: 139 17:10:32 -123.135763 5.140420 BFGS: 140 17:10:32 -123.093667 5.098106 BFGS: 141 17:10:32 -123.049047 5.056265 BFGS: 142 17:10:33 -123.001908 5.014886 BFGS: 143 17:10:33 -122.952204 4.973950 BFGS: 144 17:10:33 -122.900014 4.933460 BFGS: 145 17:10:33 -122.845553 4.893402 BFGS: 146 17:10:33 -122.788874 4.853770 BFGS: 147 17:10:34 -122.730008 4.814558 BFGS: 148 17:10:34 -122.668841 4.775740 BFGS: 149 17:10:34 -122.605672 4.737333 BFGS: 150 17:10:34 -122.540658 4.699334 BFGS: 151 17:10:34 -122.473799 4.661732 BFGS: 152 17:10:34 -122.405060 4.624514 BFGS: 153 17:10:34 -122.334541 4.587669 BFGS: 154 17:10:35 -122.262387 4.551207 BFGS: 155 17:10:35 -122.188585 4.515113 BFGS: 156 17:10:35 -122.113025 4.479372 BFGS: 157 17:10:35 -122.036031 4.443994 BFGS: 158 17:10:35 -121.957550 4.408965 BFGS: 159 17:10:35 -121.877733 4.374287 BFGS: 160 17:10:35 -121.797125 4.468519 BFGS: 161 17:10:36 -121.713275 4.305902 BFGS: 162 17:10:36 -121.629589 4.272158 BFGS: 163 17:10:36 -121.544673 4.238741 BFGS: 164 17:10:36 -121.458643 4.205653 BFGS: 165 17:10:36 -121.371222 4.172877 BFGS: 166 17:10:36 -121.282553 4.093071 BFGS: 167 17:10:36 -121.193343 4.061394 BFGS: 168 17:10:36 -121.103142 4.030903 BFGS: 169 17:10:36 -121.011715 4.000690 BFGS: 170 17:10:36 -120.919469 3.970802 BFGS: 171 17:10:37 -120.826280 3.941201 BFGS: 172 17:10:37 -120.732134 3.911883 BFGS: 173 17:10:37 -120.637073 3.882850 BFGS: 174 17:10:37 -120.541121 3.854102 BFGS: 175 17:10:37 -120.444488 3.825645 BFGS: 176 17:10:37 -120.346996 3.797461 BFGS: 177 17:10:37 -120.248724 3.769548 BFGS: 178 17:10:37 -120.149771 3.741895 BFGS: 179 17:10:37 -120.050060 3.714512 BFGS: 180 17:10:37 -119.949733 3.687389 BFGS: 181 17:10:37 -119.848739 3.660523 BFGS: 182 17:10:37 -119.747120 3.633910 BFGS: 183 17:10:38 -119.644876 3.607547 BFGS: 184 17:10:38 -119.542024 3.581432 BFGS: 185 17:10:38 -119.438609 3.555562 BFGS: 186 17:10:38 -119.334554 3.529924 BFGS: 187 17:10:38 -119.230035 3.504533 BFGS: 188 17:10:38 -119.124956 3.479379 BFGS: 189 17:10:38 -119.019424 3.454458 BFGS: 190 17:10:38 -118.913388 3.429767 BFGS: 191 17:10:38 -118.806906 3.405341 BFGS: 192 17:10:38 -118.699987 3.381233 BFGS: 193 17:10:38 -118.592572 3.357346 BFGS: 194 17:10:38 -118.484788 3.333680 BFGS: 195 17:10:38 -118.376616 3.310231 BFGS: 196 17:10:38 -118.267924 3.286997 BFGS: 197 17:10:39 -118.158969 3.263975 BFGS: 198 17:10:39 -118.049548 3.241155 BFGS: 199 17:10:39 -117.939888 3.218553 BFGS: 200 17:10:39 -117.829863 3.196153 BFGS: 201 17:10:39 -117.719388 3.173937 BFGS: 202 17:10:39 -117.608748 3.151947 BFGS: 203 17:10:39 -117.497718 3.130138 BFGS: 204 17:10:39 -117.386486 3.108545 BFGS: 205 17:10:39 -117.274967 3.087147 BFGS: 206 17:10:39 -117.163153 3.065940 BFGS: 207 17:10:39 -117.051096 3.044926 BFGS: 208 17:10:40 -116.938797 3.024101 BFGS: 209 17:10:40 -116.826151 3.003440 BFGS: 210 17:10:40 -116.713275 2.982975 BFGS: 211 17:10:40 -116.600286 2.962706 BFGS: 212 17:10:40 -116.487043 2.882858 BFGS: 213 17:10:40 -116.373893 2.863049 BFGS: 214 17:10:40 -116.260481 2.843417 BFGS: 215 17:10:40 -116.146942 2.823960 BFGS: 216 17:10:40 -116.033147 2.804670 BFGS: 217 17:10:40 -115.919248 2.785556 BFGS: 218 17:10:40 -115.805181 2.766611 BFGS: 219 17:10:40 -115.690940 2.747834 BFGS: 220 17:10:40 -115.576518 2.729220 BFGS: 221 17:10:40 -115.461986 2.710771 BFGS: 222 17:10:40 -115.347306 2.692485 BFGS: 223 17:10:40 -115.232493 2.674359 BFGS: 224 17:10:41 -115.117439 2.656392 BFGS: 225 17:10:41 -115.002381 2.638581 BFGS: 226 17:10:41 -114.887142 2.620916 BFGS: 227 17:10:41 -114.771802 2.603415 BFGS: 228 17:10:41 -114.656425 2.586066 BFGS: 229 17:10:41 -114.540952 2.568866 BFGS: 230 17:10:41 -114.425387 2.551817 BFGS: 231 17:10:41 -114.309677 2.534912 BFGS: 232 17:10:41 -114.193894 2.518153 BFGS: 233 17:10:41 -114.078095 2.501539 BFGS: 234 17:10:41 -113.962110 2.485066 BFGS: 235 17:10:41 -113.846063 2.468721 BFGS: 236 17:10:41 -113.730015 2.452519 BFGS: 237 17:10:41 -113.613973 2.436468 BFGS: 238 17:10:41 -113.497881 2.420553 BFGS: 239 17:10:41 -113.381726 2.404771 BFGS: 240 17:10:41 -113.265509 2.389124 BFGS: 241 17:10:41 -113.149299 2.373610 BFGS: 242 17:10:41 -113.032883 2.358226 BFGS: 243 17:10:41 -112.916517 2.342964 BFGS: 244 17:10:41 -112.800236 2.327838 BFGS: 245 17:10:42 -112.683946 2.312838 BFGS: 246 17:10:42 -112.567643 2.297965 BFGS: 247 17:10:42 -112.450917 2.221087 BFGS: 248 17:10:42 -112.334804 2.206614 BFGS: 249 17:10:42 -112.218753 2.192273 BFGS: 250 17:10:42 -112.102709 2.178050 BFGS: 251 17:10:42 -111.986666 2.163944 BFGS: 252 17:10:42 -111.870566 2.149945 BFGS: 253 17:10:42 -111.754417 2.136069 BFGS: 254 17:10:42 -111.638284 2.122289 BFGS: 255 17:10:42 -111.522232 2.108642 BFGS: 256 17:10:42 -111.406193 2.095103 BFGS: 257 17:10:42 -111.290260 2.081679 BFGS: 258 17:10:42 -111.174284 2.068365 BFGS: 259 17:10:42 -111.058344 2.055157 BFGS: 260 17:10:42 -110.942499 2.042057 BFGS: 261 17:10:42 -110.826699 2.029064 BFGS: 262 17:10:42 -110.710875 2.016164 BFGS: 263 17:10:42 -110.595091 2.003370 BFGS: 264 17:10:42 -110.479426 1.990688 BFGS: 265 17:10:42 -110.363681 1.978101 BFGS: 266 17:10:42 -110.248123 1.965621 BFGS: 267 17:10:42 -110.132557 1.953235 BFGS: 268 17:10:42 -110.017115 1.940954 BFGS: 269 17:10:42 -109.901724 1.928770 BFGS: 270 17:10:42 -109.786402 1.916682 BFGS: 271 17:10:42 -109.671143 1.904689 BFGS: 272 17:10:42 -109.555786 1.892779 BFGS: 273 17:10:43 -109.440673 1.880974 BFGS: 274 17:10:43 -109.325628 1.869262 BFGS: 275 17:10:43 -109.210614 1.857635 BFGS: 276 17:10:43 -109.095744 1.846104 BFGS: 277 17:10:43 -108.980939 1.834717 BFGS: 278 17:10:43 -108.866222 1.823612 BFGS: 279 17:10:43 -108.751490 1.812590 BFGS: 280 17:10:43 -108.636946 1.801670 BFGS: 281 17:10:43 -108.522494 1.790839 BFGS: 282 17:10:43 -108.408141 1.780098 BFGS: 283 17:10:43 -108.293828 1.769435 BFGS: 284 17:10:43 -108.179602 1.758856 BFGS: 285 17:10:43 -108.065527 1.748379 BFGS: 286 17:10:43 -107.951565 1.737987 BFGS: 287 17:10:43 -107.837697 1.727680 BFGS: 288 17:10:43 -107.723881 1.717453 BFGS: 289 17:10:43 -107.610225 1.707312 BFGS: 290 17:10:43 -107.496616 1.697245 BFGS: 291 17:10:43 -107.383127 1.687259 BFGS: 292 17:10:43 -107.269747 1.677359 BFGS: 293 17:10:43 -107.156518 1.667542 BFGS: 294 17:10:43 -107.043370 1.657803 BFGS: 295 17:10:43 -106.930387 1.648143 BFGS: 296 17:10:43 -106.817508 1.638559 BFGS: 297 17:10:43 -106.704656 1.629038 BFGS: 298 17:10:43 -106.592022 1.619607 BFGS: 299 17:10:44 -106.479364 1.610216 BFGS: 300 17:10:44 -106.366853 1.600902 BFGS: 301 17:10:44 -106.254591 1.591694 BFGS: 302 17:10:44 -106.142449 1.582557 BFGS: 303 17:10:44 -106.030436 1.573493 BFGS: 304 17:10:44 -105.918500 1.564496 BFGS: 305 17:10:44 -105.806690 1.555554 BFGS: 306 17:10:44 -105.694923 1.546699 BFGS: 307 17:10:44 -105.583417 1.537911 BFGS: 308 17:10:44 -105.472058 1.529192 BFGS: 309 17:10:44 -105.360818 1.520539 BFGS: 310 17:10:44 -105.249729 1.511951 BFGS: 311 17:10:44 -105.138764 1.503430 BFGS: 312 17:10:44 -105.027943 1.494973 BFGS: 313 17:10:44 -104.917217 1.486574 BFGS: 314 17:10:44 -104.806670 1.478245 BFGS: 315 17:10:45 -104.696256 1.469977 BFGS: 316 17:10:45 -104.585956 1.461761 BFGS: 317 17:10:45 -104.475825 1.453618 BFGS: 318 17:10:45 -104.365851 1.445534 BFGS: 319 17:10:45 -104.256028 1.437511 BFGS: 320 17:10:45 -104.146005 1.382219 BFGS: 321 17:10:45 -104.036647 1.374435 BFGS: 322 17:10:45 -103.927374 1.366702 BFGS: 323 17:10:45 -103.818320 1.359034 BFGS: 324 17:10:45 -103.709396 1.351422 BFGS: 325 17:10:45 -103.600564 1.343865 BFGS: 326 17:10:45 -103.491954 1.336365 BFGS: 327 17:10:45 -103.383434 1.328909 BFGS: 328 17:10:45 -103.275105 1.321519 BFGS: 329 17:10:45 -103.166939 1.314183 BFGS: 330 17:10:45 -103.058927 1.306899 BFGS: 331 17:10:45 -102.951062 1.299669 BFGS: 332 17:10:46 -102.843364 1.292490 BFGS: 333 17:10:46 -102.735806 1.285363 BFGS: 334 17:10:46 -102.628363 1.278286 BFGS: 335 17:10:46 -102.521111 1.271261 BFGS: 336 17:10:46 -102.414029 1.264285 BFGS: 337 17:10:46 -102.307114 1.257358 BFGS: 338 17:10:46 -102.200331 1.250481 BFGS: 339 17:10:46 -102.093665 1.243646 BFGS: 340 17:10:46 -101.987116 1.236851 BFGS: 341 17:10:46 -101.880764 1.230113 BFGS: 342 17:10:46 -101.774627 1.223427 BFGS: 343 17:10:46 -101.668613 1.216785 BFGS: 344 17:10:46 -101.562802 1.210191 BFGS: 345 17:10:46 -101.457150 1.203642 BFGS: 346 17:10:46 -101.351672 1.197137 BFGS: 347 17:10:46 -101.246305 1.190673 BFGS: 348 17:10:46 -101.141141 1.184257 BFGS: 349 17:10:46 -101.036114 1.177866 BFGS: 350 17:10:46 -100.931236 1.171525 BFGS: 351 17:10:47 -100.826571 1.165239 BFGS: 352 17:10:47 -100.722081 1.158996 BFGS: 353 17:10:47 -100.617707 1.152793 BFGS: 354 17:10:47 -100.513549 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17:11:35 -68.586705 0.001038 BFGS: 1743 17:11:35 -68.586703 0.001036 BFGS: 1744 17:11:35 -68.589200 0.010527 BFGS: 1745 17:11:35 -68.586700 0.001041 BFGS: 1746 17:11:35 -68.586703 0.001037 BFGS: 1747 17:11:35 -68.589200 0.010527 BFGS: 1748 17:11:35 -68.586704 0.001035 BFGS: 1749 17:11:35 -68.589200 0.010527 BFGS: 1750 17:11:35 -68.586703 0.001036 BFGS: 1751 17:11:35 -68.586703 0.001036 BFGS: 1752 17:11:35 -68.586703 0.001036 BFGS: 1753 17:11:36 -68.586703 0.001036 BFGS: 1754 17:11:36 -68.586702 0.001036 BFGS: 1755 17:11:36 -68.589196 0.010525 BFGS: 1756 17:11:36 -68.586698 0.001032 BFGS: 1757 17:11:36 -68.586695 0.001031 BFGS: 1758 17:11:36 -68.586691 0.001029 BFGS: 1759 17:11:36 -68.586689 0.001028 BFGS: 1760 17:11:36 -68.586687 0.001026 BFGS: 1761 17:11:36 -68.586686 0.001026 BFGS: 1762 17:11:36 -68.586686 0.001025 BFGS: 1763 17:11:36 -68.589182 0.010515 BFGS: 1764 17:11:36 -68.586683 0.001026 BFGS: 1765 17:11:36 -68.586685 0.001026 BFGS: 1766 17:11:36 -68.586685 0.001026 BFGS: 1767 17:11:36 -68.589183 0.010516 BFGS: 1768 17:11:36 -68.586686 0.001026 BFGS: 1769 17:11:36 -68.586686 0.001026 BFGS: 1770 17:11:36 -68.586686 0.001026 BFGS: 1771 17:11:36 -68.586686 0.001026 BFGS: 1772 17:11:36 -68.586687 0.001026 BFGS: 1773 17:11:36 -68.586687 0.001027 BFGS: 1774 17:11:36 -68.586689 0.001028 BFGS: 1775 17:11:36 -68.586691 0.001029 BFGS: 1776 17:11:36 -68.586691 0.001030 BFGS: 1777 17:11:36 -68.586691 0.001030 BFGS: 1778 17:11:36 -68.586691 0.001030 BFGS: 1779 17:11:36 -68.586691 0.001030 BFGS: 1780 17:11:36 -68.586690 0.001030 BFGS: 1781 17:11:36 -68.586690 0.001030 BFGS: 1782 17:11:36 -68.586690 0.001030 BFGS: 1783 17:11:36 -68.586690 0.001030 BFGS: 1784 17:11:36 -68.586690 0.001029 BFGS: 1785 17:11:36 -68.586690 0.001029 BFGS: 1786 17:11:36 -68.586689 0.001029 BFGS: 1787 17:11:36 -68.586688 0.001029 BFGS: 1788 17:11:36 -68.586687 0.001028 BFGS: 1789 17:11:36 -68.586683 0.001027 BFGS: 1790 17:11:36 -68.586676 0.001025 BFGS: 1791 17:11:36 -68.586660 0.001022 BFGS: 1792 17:11:36 -68.586622 0.001017 BFGS: 1793 17:11:36 -68.586531 0.001008 BFGS: 1794 17:11:36 -68.586303 0.000993 BFGS: 1795 17:11:36 -68.585727 0.000967 BFGS: 1796 17:11:36 -68.584266 0.000921 BFGS: 1797 17:11:36 -68.583089 0.010310 BFGS: 1798 17:11:37 -68.578930 0.010296 BFGS: 1799 17:11:37 -68.555283 0.000741 BFGS: 1800 17:11:37 -68.554312 0.000758 BFGS: 1801 17:11:37 -68.551006 0.000754 BFGS: 1802 17:11:37 -68.547070 0.000804 BFGS: 1803 17:11:37 -68.532361 0.001012 BFGS: 1804 17:11:37 -68.514799 0.000753 BFGS: 1805 17:11:37 -68.498542 0.000303 BFGS: 1806 17:11:37 -68.491662 0.000413 BFGS: 1807 17:11:37 -68.488785 0.000413 BFGS: 1808 17:11:37 -68.486841 0.000234 BFGS: 1809 17:11:37 -68.485660 0.000060 BFGS: 1810 17:11:37 -68.485312 0.000005 BFGS: 1811 17:11:37 -68.485273 0.000001 BFGS: 1812 17:11:37 -68.485273 0.000000 BFGS: 1813 17:11:37 -68.485273 0.000000 BFGS: 1814 17:11:37 -68.485273 0.000000 BFGS: 1815 17:11:37 -68.485273 0.000000 BFGS: 1816 17:11:37 -68.485273 0.000000 Minimization converged after 1816 steps. Maximum force component: 2.5731608090810374e-09 eV/Angstrom Maximum stress component: 4.623306719036808e-11 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'] basis = [[2.49999994e-01 6.24999999e-01 9.16650904e-01] [2.50000006e-01 3.75000001e-01 4.16650904e-01] [7.50000006e-01 1.24999999e-01 5.83349096e-01] [7.49999994e-01 8.75000001e-01 8.33490965e-02] [7.50000006e-01 3.75000001e-01 8.33490965e-02] [7.49999994e-01 6.24999999e-01 5.83349096e-01] [2.49999994e-01 8.75000001e-01 4.16650904e-01] [2.50000006e-01 1.24999999e-01 9.16650904e-01] [9.99999998e-01 6.25000000e-01 2.50000000e-01] [5.00000002e-01 3.75000000e-01 7.50000000e-01] [2.29822368e-09 1.25000000e-01 2.50000000e-01] [4.99999998e-01 8.75000000e-01 7.50000000e-01] [2.29822367e-09 3.75000000e-01 7.50000000e-01] [4.99999998e-01 6.25000000e-01 2.50000000e-01] [9.99999998e-01 8.75000000e-01 7.50000000e-01] [5.00000002e-01 1.25000000e-01 2.50000000e-01] [7.49999994e-01 6.25000002e-01 9.16650905e-01] [7.50000006e-01 3.74999998e-01 4.16650905e-01] [2.50000006e-01 1.25000002e-01 5.83349095e-01] [2.49999994e-01 8.74999998e-01 8.33490950e-02] [2.50000006e-01 3.74999998e-01 8.33490950e-02] [2.49999994e-01 6.25000002e-01 5.83349095e-01] [7.49999994e-01 8.74999998e-01 4.16650905e-01] [7.50000006e-01 1.25000002e-01 9.16650905e-01]] cellpar = Cell([[14.19661768049959, -6.01377386375844e-35, 0.0], [-8.081079426742619e-35, 23.883628950106377, 0.0], [0.0, 0.0, 20.705583818587574]]) forces = [[-1.85793891e-10 -7.28182721e-10 2.57316081e-09] [ 1.85793891e-10 7.28182721e-10 2.57316081e-09] [ 1.85793891e-10 -7.28182721e-10 -2.57316081e-09] [-1.85793891e-10 7.28182721e-10 -2.57316081e-09] [ 1.85793891e-10 7.28182721e-10 -2.57316081e-09] [-1.85793891e-10 -7.28182721e-10 -2.57316081e-09] [-1.85793891e-10 7.28182721e-10 2.57316081e-09] [ 1.85793891e-10 -7.28182721e-10 2.57316081e-09] [ 9.68702151e-10 -2.06351847e-09 -7.11238658e-10] [-9.68702151e-10 2.06351847e-09 -7.11238658e-10] [-9.68702151e-10 -2.06351847e-09 7.11238658e-10] [ 9.68702151e-10 2.06351847e-09 7.11238658e-10] [-9.68702151e-10 2.06351847e-09 7.11238658e-10] [ 9.68702151e-10 -2.06351847e-09 7.11238658e-10] [ 9.68702151e-10 2.06351847e-09 -7.11238658e-10] [-9.68702151e-10 -2.06351847e-09 -7.11238658e-10] [ 4.03732322e-11 -1.90052529e-09 1.05309356e-09] [-4.03732322e-11 1.90052529e-09 1.05309356e-09] [-4.03732322e-11 -1.90052529e-09 -1.05309356e-09] [ 4.03732322e-11 1.90052529e-09 -1.05309356e-09] [-4.03732322e-11 1.90052529e-09 -1.05309356e-09] [ 4.03732322e-11 -1.90052529e-09 -1.05309356e-09] [ 4.03732322e-11 1.90052529e-09 1.05309356e-09] [-4.03732322e-11 -1.90052529e-09 1.05309356e-09]] stress = [ 4.62330672e-11 2.85995789e-11 8.50551894e-12 0.00000000e+00 0.00000000e+00 -1.17448966e-46] energy per atom = -2.853553051463795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.