element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 -30.216621 3.238792 BFGS: 1 15:20:41 -28.981691 7.140823 BFGS: 2 15:20:41 -30.665182 0.836552 BFGS: 3 15:20:41 -30.702621 0.806548 BFGS: 4 15:20:41 -30.857217 0.836455 BFGS: 5 15:20:41 -31.007086 1.372397 BFGS: 6 15:20:41 -31.255596 1.428642 BFGS: 7 15:20:41 -31.343428 1.787281 BFGS: 8 15:20:41 -32.111608 2.014608 BFGS: 9 15:20:41 -32.871237 2.193621 BFGS: 10 15:20:41 -33.608109 2.197586 BFGS: 11 15:20:41 -34.301852 2.112679 BFGS: 12 15:20:41 -34.935898 1.974188 BFGS: 13 15:20:41 -35.494508 1.857186 BFGS: 14 15:20:41 -35.994849 1.887927 BFGS: 15 15:20:41 -36.448168 1.820681 BFGS: 16 15:20:42 -36.826715 1.762337 BFGS: 17 15:20:42 -37.144610 1.710984 BFGS: 18 15:20:42 -37.414518 1.665070 BFGS: 19 15:20:42 -37.647150 1.623360 BFGS: 20 15:20:42 -37.851194 1.584888 BFGS: 21 15:20:42 -38.033497 1.548912 BFGS: 22 15:20:42 -38.199340 1.514868 BFGS: 23 15:20:42 -38.352735 1.482334 BFGS: 24 15:20:42 -38.496695 1.450999 BFGS: 25 15:20:42 -38.633461 1.420633 BFGS: 26 15:20:42 -38.764689 1.391069 BFGS: 27 15:20:42 -38.891601 1.362186 BFGS: 28 15:20:42 -39.015094 1.333896 BFGS: 29 15:20:42 -39.135826 1.306134 BFGS: 30 15:20:42 -39.254274 1.278856 BFGS: 31 15:20:42 -39.370787 1.252029 BFGS: 32 15:20:42 -39.485617 1.225630 BFGS: 33 15:20:42 -39.598940 1.199640 BFGS: 34 15:20:42 -39.710883 1.174050 BFGS: 35 15:20:42 -39.821528 1.148851 BFGS: 36 15:20:42 -39.930931 1.124037 BFGS: 37 15:20:42 -40.039122 1.099605 BFGS: 38 15:20:42 -40.146117 1.075552 BFGS: 39 15:20:42 -40.251919 1.051876 BFGS: 40 15:20:42 -40.356522 1.028576 BFGS: 41 15:20:42 -40.459913 1.005652 BFGS: 42 15:20:42 -40.562077 0.983103 BFGS: 43 15:20:42 -40.662993 0.960928 BFGS: 44 15:20:42 -40.762642 0.939127 BFGS: 45 15:20:42 -40.861002 0.917698 BFGS: 46 15:20:42 -40.958053 0.896640 BFGS: 47 15:20:42 -41.053774 0.875953 BFGS: 48 15:20:42 -41.148147 0.855634 BFGS: 49 15:20:42 -41.241155 0.835683 BFGS: 50 15:20:42 -41.332781 0.816096 BFGS: 51 15:20:42 -41.423011 0.796871 BFGS: 52 15:20:42 -41.511834 0.778007 BFGS: 53 15:20:42 -41.599240 0.759499 BFGS: 54 15:20:42 -41.685220 0.741345 BFGS: 55 15:20:42 -41.769768 0.723542 BFGS: 56 15:20:42 -41.852880 0.706773 BFGS: 57 15:20:42 -41.934553 0.692876 BFGS: 58 15:20:43 -42.014787 0.679161 BFGS: 59 15:20:43 -42.093582 0.665628 BFGS: 60 15:20:43 -42.170942 0.652278 BFGS: 61 15:20:43 -42.246870 0.639112 BFGS: 62 15:20:43 -42.321371 0.626129 BFGS: 63 15:20:43 -42.394452 0.613332 BFGS: 64 15:20:43 -42.466122 0.600718 BFGS: 65 15:20:43 -42.536388 0.588289 BFGS: 66 15:20:43 -42.605262 0.576044 BFGS: 67 15:20:43 -42.672755 0.563983 BFGS: 68 15:20:43 -42.738878 0.552105 BFGS: 69 15:20:43 -42.803643 0.540411 BFGS: 70 15:20:43 -42.867066 0.528898 BFGS: 71 15:20:43 -42.929159 0.517567 BFGS: 72 15:20:43 -42.989938 0.506416 BFGS: 73 15:20:43 -43.049417 0.495444 BFGS: 74 15:20:43 -43.107613 0.484651 BFGS: 75 15:20:43 -43.164542 0.474035 BFGS: 76 15:20:43 -43.220220 0.463595 BFGS: 77 15:20:43 -43.274664 0.453329 BFGS: 78 15:20:43 -43.327892 0.443237 BFGS: 79 15:20:43 -43.379920 0.433316 BFGS: 80 15:20:43 -43.430766 0.423565 BFGS: 81 15:20:43 -43.480448 0.413983 BFGS: 82 15:20:43 -43.528984 0.404567 BFGS: 83 15:20:43 -43.576392 0.395317 BFGS: 84 15:20:43 -43.622689 0.386230 BFGS: 85 15:20:43 -43.667894 0.377305 BFGS: 86 15:20:43 -43.712026 0.368540 BFGS: 87 15:20:43 -43.755101 0.359933 BFGS: 88 15:20:43 -43.797137 0.351483 BFGS: 89 15:20:43 -43.838154 0.343187 BFGS: 90 15:20:43 -43.878169 0.335043 BFGS: 91 15:20:43 -43.917199 0.327050 BFGS: 92 15:20:43 -43.955262 0.319206 BFGS: 93 15:20:43 -43.992377 0.311509 BFGS: 94 15:20:43 -44.028559 0.303957 BFGS: 95 15:20:44 -44.063828 0.296548 BFGS: 96 15:20:44 -44.098199 0.289279 BFGS: 97 15:20:44 -44.131690 0.282150 BFGS: 98 15:20:44 -44.164318 0.275158 BFGS: 99 15:20:44 -44.196099 0.268302 BFGS: 100 15:20:44 -44.227051 0.261579 BFGS: 101 15:20:44 -44.257188 0.254987 BFGS: 102 15:20:44 -44.286528 0.248524 BFGS: 103 15:20:44 -44.315087 0.242189 BFGS: 104 15:20:44 -44.342879 0.235980 BFGS: 105 15:20:44 -44.369921 0.229895 BFGS: 106 15:20:44 -44.396228 0.223931 BFGS: 107 15:20:44 -44.421815 0.218087 BFGS: 108 15:20:44 -44.446697 0.212362 BFGS: 109 15:20:44 -44.470889 0.206753 BFGS: 110 15:20:44 -44.494404 0.201258 BFGS: 111 15:20:44 -44.517258 0.195876 BFGS: 112 15:20:44 -44.539465 0.190604 BFGS: 113 15:20:44 -44.561037 0.185442 BFGS: 114 15:20:44 -44.581990 0.180387 BFGS: 115 15:20:44 -44.602336 0.175437 BFGS: 116 15:20:44 -44.622088 0.170591 BFGS: 117 15:20:44 -44.641259 0.165847 BFGS: 118 15:20:44 -44.659862 0.161204 BFGS: 119 15:20:44 -44.677910 0.156659 BFGS: 120 15:20:44 -44.695415 0.152211 BFGS: 121 15:20:44 -44.712389 0.147859 BFGS: 122 15:20:44 -44.728844 0.143600 BFGS: 123 15:20:44 -44.744792 0.139433 BFGS: 124 15:20:44 -44.760243 0.135357 BFGS: 125 15:20:44 -44.775210 0.131370 BFGS: 126 15:20:44 -44.789703 0.127715 BFGS: 127 15:20:44 -44.803734 0.124485 BFGS: 128 15:20:44 -44.817312 0.121325 BFGS: 129 15:20:44 -44.830449 0.118233 BFGS: 130 15:20:44 -44.843154 0.115209 BFGS: 131 15:20:44 -44.855439 0.112250 BFGS: 132 15:20:44 -44.867311 0.109356 BFGS: 133 15:20:44 -44.878783 0.106525 BFGS: 134 15:20:45 -44.889862 0.103756 BFGS: 135 15:20:45 -44.900558 0.101048 BFGS: 136 15:20:45 -44.910880 0.098399 BFGS: 137 15:20:45 -44.920838 0.095807 BFGS: 138 15:20:45 -44.930440 0.093273 BFGS: 139 15:20:45 -44.939694 0.090794 BFGS: 140 15:20:45 -44.948610 0.088370 BFGS: 141 15:20:45 -44.957195 0.085998 BFGS: 142 15:20:45 -44.965458 0.083678 BFGS: 143 15:20:45 -44.973407 0.081409 BFGS: 144 15:20:45 -44.981048 0.079190 BFGS: 145 15:20:45 -44.988391 0.077019 BFGS: 146 15:20:45 -44.995442 0.074895 BFGS: 147 15:20:45 -45.002208 0.072817 BFGS: 148 15:20:45 -45.008698 0.070784 BFGS: 149 15:20:45 -45.014918 0.068795 BFGS: 150 15:20:45 -45.020874 0.066848 BFGS: 151 15:20:45 -45.026574 0.064944 BFGS: 152 15:20:45 -45.032024 0.063079 BFGS: 153 15:20:45 -45.037231 0.061254 BFGS: 154 15:20:45 -45.042201 0.059468 BFGS: 155 15:20:45 -45.046940 0.057718 BFGS: 156 15:20:45 -45.051454 0.056005 BFGS: 157 15:20:45 -45.055749 0.054327 BFGS: 158 15:20:45 -45.059832 0.052683 BFGS: 159 15:20:45 -45.063706 0.051072 BFGS: 160 15:20:45 -45.067379 0.049493 BFGS: 161 15:20:45 -45.070856 0.047944 BFGS: 162 15:20:45 -45.074142 0.046425 BFGS: 163 15:20:45 -45.077242 0.044935 BFGS: 164 15:20:45 -45.080161 0.043472 BFGS: 165 15:20:45 -45.082904 0.042035 BFGS: 166 15:20:45 -45.085477 0.040624 BFGS: 167 15:20:45 -45.087883 0.039236 BFGS: 168 15:20:45 -45.090129 0.037870 BFGS: 169 15:20:45 -45.092217 0.036526 BFGS: 170 15:20:45 -45.094153 0.035201 BFGS: 171 15:20:45 -45.095941 0.033894 BFGS: 172 15:20:45 -45.097586 0.032604 BFGS: 173 15:20:45 -45.099091 0.031327 BFGS: 174 15:20:45 -45.100461 0.030064 BFGS: 175 15:20:45 -45.101700 0.028810 BFGS: 176 15:20:45 -45.102812 0.027563 BFGS: 177 15:20:45 -45.103801 0.026320 BFGS: 178 15:20:45 -45.104671 0.025078 BFGS: 179 15:20:45 -45.105425 0.023831 BFGS: 180 15:20:45 -45.106068 0.022573 BFGS: 181 15:20:45 -45.106604 0.021297 BFGS: 182 15:20:45 -45.107037 0.019990 BFGS: 183 15:20:45 -45.107371 0.018636 BFGS: 184 15:20:45 -45.107613 0.017206 BFGS: 185 15:20:45 -45.107772 0.015644 BFGS: 186 15:20:45 -45.107867 0.016066 BFGS: 187 15:20:45 -45.107931 0.016472 BFGS: 188 15:20:45 -45.108215 0.018021 BFGS: 189 15:20:45 -45.108749 0.023461 BFGS: 190 15:20:45 -45.109793 0.050260 BFGS: 191 15:20:45 -45.110611 0.067215 BFGS: 192 15:20:45 -45.111089 0.065999 BFGS: 193 15:20:45 -45.111455 0.056325 BFGS: 194 15:20:45 -45.111735 0.042758 BFGS: 195 15:20:45 -45.111930 0.027469 BFGS: 196 15:20:45 -45.112042 0.020054 BFGS: 197 15:20:45 -45.112081 0.017270 BFGS: 198 15:20:45 -45.112106 0.016116 BFGS: 199 15:20:45 -45.112264 0.037748 BFGS: 200 15:20:45 -45.112571 0.064948 BFGS: 201 15:20:45 -45.113114 0.084323 BFGS: 202 15:20:45 -45.113908 0.086600 BFGS: 203 15:20:45 -45.114835 0.111217 BFGS: 204 15:20:45 -45.115976 0.186455 BFGS: 205 15:20:45 -45.117491 0.199557 BFGS: 206 15:20:45 -45.118425 0.160765 BFGS: 207 15:20:45 -45.119073 0.150055 BFGS: 208 15:20:45 -45.119584 0.079521 BFGS: 209 15:20:45 -45.119923 0.088595 BFGS: 210 15:20:45 -45.120159 0.054868 BFGS: 211 15:20:46 -45.120331 0.074793 BFGS: 212 15:20:46 -45.120512 0.077038 BFGS: 213 15:20:46 -45.120872 0.091769 BFGS: 214 15:20:46 -45.121464 0.085263 BFGS: 215 15:20:46 -45.122126 0.093862 BFGS: 216 15:20:46 -45.122932 0.074349 BFGS: 217 15:20:46 -45.123588 0.078030 BFGS: 218 15:20:46 -45.124327 0.050558 BFGS: 219 15:20:46 -45.124855 0.051951 BFGS: 220 15:20:46 -45.125397 0.026076 BFGS: 221 15:20:46 -45.125771 0.034869 BFGS: 222 15:20:46 -45.126129 0.017955 BFGS: 223 15:20:46 -45.126359 0.037149 BFGS: 224 15:20:46 -45.126599 0.030310 BFGS: 225 15:20:46 -45.126781 0.028581 BFGS: 226 15:20:46 -45.126997 0.041706 BFGS: 227 15:20:46 -45.127170 0.032906 BFGS: 228 15:20:46 -45.127345 0.045489 BFGS: 229 15:20:46 -45.127436 0.026230 BFGS: 230 15:20:46 -45.127518 0.057260 BFGS: 231 15:20:46 -45.127619 0.062385 BFGS: 232 15:20:46 -45.128141 0.077989 BFGS: 233 15:20:46 -45.129011 0.080285 BFGS: 234 15:20:46 -45.129855 0.198656 BFGS: 235 15:20:46 -45.130769 0.187996 BFGS: 236 15:20:46 -45.131788 0.181119 BFGS: 237 15:20:46 -45.132835 0.169186 BFGS: 238 15:20:46 -45.133894 0.160266 BFGS: 239 15:20:46 -45.134916 0.146843 BFGS: 240 15:20:46 -45.135913 0.138156 BFGS: 241 15:20:46 -45.136812 0.119384 BFGS: 242 15:20:46 -45.137688 0.118553 BFGS: 243 15:20:46 -45.138378 0.087125 BFGS: 244 15:20:46 -45.139040 0.089962 BFGS: 245 15:20:46 -45.139531 0.083038 BFGS: 246 15:20:46 -45.139935 0.111897 BFGS: 247 15:20:46 -45.140242 0.081597 BFGS: 248 15:20:46 -45.140556 0.137793 BFGS: 249 15:20:46 -45.141411 0.144418 BFGS: 250 15:20:46 -45.142432 0.097823 BFGS: 251 15:20:46 -45.143313 0.108791 BFGS: 252 15:20:46 -45.143858 0.019585 BFGS: 253 15:20:46 -45.143406 0.210315 BFGS: 254 15:20:46 -45.144282 0.006836 BFGS: 255 15:20:46 -45.144523 0.012605 BFGS: 256 15:20:46 -45.143820 0.268138 BFGS: 257 15:20:46 -45.144858 0.009085 BFGS: 258 15:20:46 -45.145035 0.016892 BFGS: 259 15:20:46 -45.144670 0.203366 BFGS: 260 15:20:46 -45.145268 0.012524 BFGS: 261 15:20:46 -45.145387 0.018985 BFGS: 262 15:20:46 -45.145080 0.168330 BFGS: 263 15:20:46 -45.145553 0.020089 BFGS: 264 15:20:46 -45.145635 0.024417 BFGS: 265 15:20:46 -45.145606 0.110220 BFGS: 266 15:20:46 -45.145795 0.022715 BFGS: 267 15:20:46 -45.145854 0.023341 BFGS: 268 15:20:46 -45.145925 0.065245 BFGS: 269 15:20:46 -45.146003 0.015463 BFGS: 270 15:20:46 -45.146044 0.008826 BFGS: 271 15:20:46 -45.146099 0.030558 BFGS: 272 15:20:46 -45.146127 0.003466 BFGS: 273 15:20:46 -45.146145 0.002114 BFGS: 274 15:20:46 -45.146153 0.006223 BFGS: 275 15:20:46 -45.146156 0.003861 BFGS: 276 15:20:46 -45.146158 0.005247 BFGS: 277 15:20:46 -45.146160 0.006515 BFGS: 278 15:20:46 -45.146166 0.008373 BFGS: 279 15:20:46 -45.146177 0.010617 BFGS: 280 15:20:46 -45.146198 0.013841 BFGS: 281 15:20:46 -45.146230 0.015431 BFGS: 282 15:20:46 -45.146274 0.032265 BFGS: 283 15:20:46 -45.146299 0.008274 BFGS: 284 15:20:46 -45.146371 0.053014 BFGS: 285 15:20:46 -45.146445 0.029594 BFGS: 286 15:20:46 -45.146402 0.063181 BFGS: 287 15:20:46 -45.146494 0.004562 BFGS: 288 15:20:46 -45.146518 0.014978 BFGS: 289 15:20:46 -45.146549 0.025863 BFGS: 290 15:20:46 -45.146564 0.013820 BFGS: 291 15:20:46 -45.146573 0.011579 BFGS: 292 15:20:46 -45.146579 0.012518 BFGS: 293 15:20:46 -45.146587 0.006951 BFGS: 294 15:20:46 -45.146590 0.007596 BFGS: 295 15:20:46 -45.146592 0.002918 BFGS: 296 15:20:46 -45.146592 0.002790 BFGS: 297 15:20:46 -45.146594 0.003640 BFGS: 298 15:20:46 -45.146595 0.004844 BFGS: 299 15:20:46 -45.146600 0.009783 BFGS: 300 15:20:46 -45.146609 0.016982 BFGS: 301 15:20:46 -45.146632 0.027879 BFGS: 302 15:20:46 -45.146679 0.039884 BFGS: 303 15:20:46 -45.146722 0.058490 BFGS: 304 15:20:46 -45.146675 0.080071 BFGS: 305 15:20:46 -45.146778 0.023361 BFGS: 306 15:20:46 -45.146797 0.008762 BFGS: 307 15:20:46 -45.146802 0.005631 BFGS: 308 15:20:46 -45.146804 0.003486 BFGS: 309 15:20:46 -45.146807 0.002919 BFGS: 310 15:20:46 -45.146812 0.004387 BFGS: 311 15:20:46 -45.146822 0.003728 BFGS: 312 15:20:46 -45.146833 0.010337 BFGS: 313 15:20:46 -45.146837 0.014903 BFGS: 314 15:20:46 -45.146851 0.011962 BFGS: 315 15:20:46 -45.146880 0.008543 BFGS: 316 15:20:46 -45.146912 0.016771 BFGS: 317 15:20:46 -45.147016 0.003134 BFGS: 318 15:20:46 -45.147215 0.010477 BFGS: 319 15:20:46 -45.147446 0.023324 BFGS: 320 15:20:46 -45.147707 0.026761 BFGS: 321 15:20:46 -45.147978 0.039191 BFGS: 322 15:20:46 -45.148262 0.036867 BFGS: 323 15:20:46 -45.148558 0.043281 BFGS: 324 15:20:46 -45.148873 0.044223 BFGS: 325 15:20:46 -45.149196 0.046104 BFGS: 326 15:20:46 -45.149531 0.048084 BFGS: 327 15:20:46 -45.149868 0.046974 BFGS: 328 15:20:47 -45.150213 0.046898 BFGS: 329 15:20:47 -45.150545 0.042286 BFGS: 330 15:20:47 -45.150878 0.041432 BFGS: 331 15:20:47 -45.151179 0.034849 BFGS: 332 15:20:47 -45.151466 0.029832 BFGS: 333 15:20:47 -45.151708 0.018710 BFGS: 334 15:20:47 -45.151898 0.014949 BFGS: 335 15:20:47 -45.152045 0.024372 BFGS: 336 15:20:47 -45.152094 0.006308 BFGS: 337 15:20:47 -45.152120 0.028666 BFGS: 338 15:20:47 -45.152132 0.029137 BFGS: 339 15:20:47 -45.152160 0.020975 BFGS: 340 15:20:47 -45.152196 0.020448 BFGS: 341 15:20:47 -45.152294 0.014426 BFGS: 342 15:20:47 -45.152456 0.049959 BFGS: 343 15:20:47 -45.152664 0.082755 BFGS: 344 15:20:47 -45.152893 0.084262 BFGS: 345 15:20:47 -45.153112 0.077340 BFGS: 346 15:20:47 -45.153291 0.063346 BFGS: 347 15:20:47 -45.153422 0.065501 BFGS: 348 15:20:47 -45.153517 0.019214 BFGS: 349 15:20:47 -45.153584 0.053297 BFGS: 350 15:20:47 -45.153658 0.024786 BFGS: 351 15:20:47 -45.153780 0.020594 BFGS: 352 15:20:47 -45.153845 0.048367 BFGS: 353 15:20:47 -45.153896 0.044289 BFGS: 354 15:20:47 -45.154025 0.038743 BFGS: 355 15:20:47 -45.154095 0.007635 BFGS: 356 15:20:47 -45.154047 0.080339 BFGS: 357 15:20:47 -45.154135 0.006107 BFGS: 358 15:20:47 -45.154150 0.006040 BFGS: 359 15:20:47 -45.154175 0.041942 BFGS: 360 15:20:47 -45.154196 0.004749 BFGS: 361 15:20:47 -45.154205 0.003039 BFGS: 362 15:20:47 -45.154215 0.016284 BFGS: 363 15:20:47 -45.154222 0.003647 BFGS: 364 15:20:47 -45.154229 0.011636 BFGS: 365 15:20:47 -45.154241 0.012873 BFGS: 366 15:20:47 -45.154256 0.004768 BFGS: 367 15:20:47 -45.154285 0.016312 BFGS: 368 15:20:47 -45.154329 0.007201 BFGS: 369 15:20:47 -45.154464 0.026360 BFGS: 370 15:20:47 -45.154487 0.070828 BFGS: 371 15:20:47 -45.154544 0.065125 BFGS: 372 15:20:47 -45.154693 0.032153 BFGS: 373 15:20:47 -45.154648 0.070281 BFGS: 374 15:20:47 -45.154784 0.033526 BFGS: 375 15:20:47 -45.154777 0.061353 BFGS: 376 15:20:47 -45.154858 0.016724 BFGS: 377 15:20:47 -45.154922 0.024169 BFGS: 378 15:20:47 -45.155079 0.029929 BFGS: 379 15:20:47 -45.155221 0.023035 BFGS: 380 15:20:47 -45.155351 0.018046 BFGS: 381 15:20:47 -45.155480 0.030605 BFGS: 382 15:20:47 -45.155622 0.035468 BFGS: 383 15:20:47 -45.155777 0.032614 BFGS: 384 15:20:47 -45.155934 0.025447 BFGS: 385 15:20:47 -45.156080 0.019338 BFGS: 386 15:20:47 -45.156214 0.015109 BFGS: 387 15:20:47 -45.156336 0.017502 BFGS: 388 15:20:47 -45.156448 0.018629 BFGS: 389 15:20:47 -45.156545 0.021461 BFGS: 390 15:20:47 -45.156636 0.020540 BFGS: 391 15:20:47 -45.156700 0.024642 BFGS: 392 15:20:47 -45.156770 0.028477 BFGS: 393 15:20:47 -45.156812 0.018979 BFGS: 394 15:20:47 -45.156845 0.032640 BFGS: 395 15:20:47 -45.156868 0.028242 BFGS: 396 15:20:47 -45.156880 0.032187 BFGS: 397 15:20:47 -45.156900 0.037557 BFGS: 398 15:20:47 -45.156961 0.046096 BFGS: 399 15:20:47 -45.157073 0.059673 BFGS: 400 15:20:47 -45.157273 0.074164 BFGS: 401 15:20:47 -45.157647 0.096389 BFGS: 402 15:20:47 -45.158091 0.107777 BFGS: 403 15:20:47 -45.158323 0.138443 BFGS: 404 15:20:47 -45.158690 0.057667 BFGS: 405 15:20:47 -45.158802 0.070356 BFGS: 406 15:20:47 -45.158912 0.063931 BFGS: 407 15:20:47 -45.159038 0.060093 BFGS: 408 15:20:47 -45.159181 0.055297 BFGS: 409 15:20:47 -45.159351 0.053387 BFGS: 410 15:20:47 -45.159554 0.045771 BFGS: 411 15:20:47 -45.159795 0.078513 BFGS: 412 15:20:47 -45.160043 0.030184 BFGS: 413 15:20:47 -45.159784 0.176023 BFGS: 414 15:20:47 -45.160220 0.073495 BFGS: 415 15:20:47 -45.160349 0.029398 BFGS: 416 15:20:47 -45.160512 0.046424 BFGS: 417 15:20:47 -45.160477 0.122550 BFGS: 418 15:20:47 -45.160693 0.033235 BFGS: 419 15:20:47 -45.160786 0.026075 BFGS: 420 15:20:47 -45.160743 0.090680 BFGS: 421 15:20:47 -45.160878 0.006937 BFGS: 422 15:20:47 -45.160909 0.004994 BFGS: 423 15:20:47 -45.160946 0.046536 BFGS: 424 15:20:47 -45.160978 0.014289 BFGS: 425 15:20:47 -45.161009 0.014971 BFGS: 426 15:20:47 -45.161091 0.036804 BFGS: 427 15:20:47 -45.161227 0.055763 BFGS: 428 15:20:47 -45.161406 0.045116 BFGS: 429 15:20:47 -45.161468 0.035641 BFGS: 430 15:20:47 -45.161479 0.005554 BFGS: 431 15:20:47 -45.161486 0.006148 BFGS: 432 15:20:47 -45.161490 0.008775 BFGS: 433 15:20:47 -45.161493 0.005392 BFGS: 434 15:20:47 -45.161495 0.001959 BFGS: 435 15:20:47 -45.161496 0.003244 BFGS: 436 15:20:47 -45.161497 0.003623 BFGS: 437 15:20:47 -45.161497 0.003735 BFGS: 438 15:20:47 -45.161497 0.003682 BFGS: 439 15:20:47 -45.161498 0.003299 BFGS: 440 15:20:47 -45.161500 0.002073 BFGS: 441 15:20:47 -45.161502 0.003939 BFGS: 442 15:20:47 -45.161504 0.003688 BFGS: 443 15:20:48 -45.161505 0.001455 BFGS: 444 15:20:48 -45.161505 0.000954 BFGS: 445 15:20:48 -45.161505 0.000916 BFGS: 446 15:20:48 -45.161505 0.000877 BFGS: 447 15:20:48 -45.161505 0.000895 BFGS: 448 15:20:48 -45.161505 0.002003 BFGS: 449 15:20:48 -45.161506 0.002551 BFGS: 450 15:20:48 -45.161508 0.005142 BFGS: 451 15:20:48 -45.161513 0.004057 BFGS: 452 15:20:48 -45.161524 0.007984 BFGS: 453 15:20:48 -45.161538 0.008892 BFGS: 454 15:20:48 -45.161559 0.015472 BFGS: 455 15:20:48 -45.161564 0.026351 BFGS: 456 15:20:48 -45.161577 0.003932 BFGS: 457 15:20:48 -45.161581 0.019072 BFGS: 458 15:20:48 -45.161586 0.010934 BFGS: 459 15:20:48 -45.161592 0.001299 BFGS: 460 15:20:48 -45.161593 0.001379 BFGS: 461 15:20:48 -45.161593 0.001529 BFGS: 462 15:20:48 -45.161593 0.001720 BFGS: 463 15:20:48 -45.161593 0.001355 BFGS: 464 15:20:48 -45.161593 0.000904 BFGS: 465 15:20:48 -45.161593 0.000406 BFGS: 466 15:20:48 -45.161593 0.000024 BFGS: 467 15:20:48 -45.161593 0.000004 BFGS: 468 15:20:48 -45.161593 0.000001 BFGS: 469 15:20:48 -45.161593 0.000000 BFGS: 470 15:20:48 -45.161593 0.000000 BFGS: 471 15:20:48 -45.161593 0.000000 Minimization converged after 471 steps. Maximum force component: 2.0329313254769916e-09 eV/Angstrom Maximum stress component: 6.449976933533886e-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'] basis = [[7.27696883e-01 0.00000000e+00 5.89212469e-01] [2.72303117e-01 1.00000000e+00 4.10787531e-01] [2.27696883e-01 5.00000000e-01 5.89212469e-01] [7.72303117e-01 5.00000000e-01 4.10787531e-01] [7.72303117e-01 4.14887310e-18 4.10787531e-01] [2.27696883e-01 1.00000000e+00 5.89212469e-01] [2.72303117e-01 5.00000000e-01 4.10787531e-01] [7.27696883e-01 5.00000000e-01 5.89212469e-01] [9.77696883e-01 7.50000000e-01 8.92124692e-02] [2.23031172e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124692e-02] [5.22303117e-01 2.50000000e-01 9.10787531e-01] [2.23031172e-02 2.50000000e-01 9.10787531e-01] [9.77696883e-01 2.50000000e-01 8.92124692e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124692e-02]] cellpar = Cell([[13.601576075594172, -1.18972200038778e-15, 3.3869145308309747], [3.8598425895275686e-16, 9.083766685883585, 3.636496780819614e-15], [-2.349347084324149, 2.381973074111537e-15, 4.7927424003537435]]) forces = [[ 1.82627070e-09 -8.88392931e-25 -1.34562815e-09] [-1.82627070e-09 8.88392931e-25 1.34562815e-09] [ 1.82627070e-09 -8.88392931e-25 -1.34562815e-09] [-1.82627070e-09 8.88392931e-25 1.34562815e-09] [-2.03293133e-09 8.62296499e-25 1.18502309e-09] [ 2.03293133e-09 -8.62296501e-25 -1.18502309e-09] [-2.03293133e-09 8.62296499e-25 1.18502309e-09] [ 2.03293133e-09 -8.62296499e-25 -1.18502309e-09] [-1.19782395e-10 -7.35523805e-11 6.73051142e-11] [ 1.19782395e-10 -7.35523805e-11 -6.73051142e-11] [-1.19782395e-10 -7.35523805e-11 6.73051142e-11] [ 1.19782395e-10 -7.35523805e-11 -6.73051142e-11] [ 1.19782395e-10 7.35523805e-11 -6.73051142e-11] [-1.19782395e-10 7.35523805e-11 6.73051142e-11] [ 1.19782395e-10 7.35523805e-11 -6.73051142e-11] [-1.19782395e-10 7.35523805e-11 6.73051142e-11]] stress = [-3.12943220e-12 -5.07713400e-13 -1.81217735e-12 8.10500091e-28 -6.44997693e-12 3.06198778e-27] energy per atom = -2.7139570188649578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.