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 16:12:36 -30.216621 3.2388 BFGS: 1 16:12:36 -28.981691 7.1408 BFGS: 2 16:12:36 -30.665182 0.8366 BFGS: 3 16:12:36 -30.702621 0.8065 BFGS: 4 16:12:36 -30.857217 0.8365 BFGS: 5 16:12:36 -31.007086 1.3724 BFGS: 6 16:12:36 -31.255596 1.4286 BFGS: 7 16:12:36 -31.343428 1.7873 BFGS: 8 16:12:36 -32.111608 2.0146 BFGS: 9 16:12:36 -32.871237 2.1936 BFGS: 10 16:12:36 -33.608109 2.1976 BFGS: 11 16:12:36 -34.301852 2.1127 BFGS: 12 16:12:36 -34.935898 1.9742 BFGS: 13 16:12:36 -35.494508 1.8572 BFGS: 14 16:12:36 -35.994849 1.8879 BFGS: 15 16:12:36 -36.448168 1.8207 BFGS: 16 16:12:36 -36.826715 1.7623 BFGS: 17 16:12:36 -37.144610 1.7110 BFGS: 18 16:12:36 -37.414518 1.6651 BFGS: 19 16:12:36 -37.647150 1.6234 BFGS: 20 16:12:36 -37.851194 1.5849 BFGS: 21 16:12:36 -38.033497 1.5489 BFGS: 22 16:12:36 -38.199340 1.5149 BFGS: 23 16:12:37 -38.352735 1.4823 BFGS: 24 16:12:37 -38.496695 1.4510 BFGS: 25 16:12:37 -38.633461 1.4206 BFGS: 26 16:12:37 -38.764689 1.3911 BFGS: 27 16:12:37 -38.891601 1.3622 BFGS: 28 16:12:37 -39.015094 1.3339 BFGS: 29 16:12:37 -39.135826 1.3061 BFGS: 30 16:12:37 -39.254274 1.2789 BFGS: 31 16:12:37 -39.370787 1.2520 BFGS: 32 16:12:37 -39.485617 1.2256 BFGS: 33 16:12:37 -39.598940 1.1996 BFGS: 34 16:12:37 -39.710883 1.1741 BFGS: 35 16:12:37 -39.821528 1.1489 BFGS: 36 16:12:37 -39.930931 1.1240 BFGS: 37 16:12:37 -40.039122 1.0996 BFGS: 38 16:12:37 -40.146117 1.0756 BFGS: 39 16:12:37 -40.251919 1.0519 BFGS: 40 16:12:37 -40.356522 1.0286 BFGS: 41 16:12:37 -40.459913 1.0057 BFGS: 42 16:12:37 -40.562077 0.9831 BFGS: 43 16:12:37 -40.662993 0.9609 BFGS: 44 16:12:37 -40.762642 0.9391 BFGS: 45 16:12:37 -40.861002 0.9177 BFGS: 46 16:12:37 -40.958053 0.8966 BFGS: 47 16:12:37 -41.053774 0.8760 BFGS: 48 16:12:37 -41.148147 0.8556 BFGS: 49 16:12:37 -41.241155 0.8357 BFGS: 50 16:12:37 -41.332781 0.8161 BFGS: 51 16:12:37 -41.423011 0.7969 BFGS: 52 16:12:37 -41.511834 0.7780 BFGS: 53 16:12:37 -41.599240 0.7595 BFGS: 54 16:12:37 -41.685220 0.7413 BFGS: 55 16:12:37 -41.769768 0.7235 BFGS: 56 16:12:37 -41.852880 0.7068 BFGS: 57 16:12:37 -41.934553 0.6929 BFGS: 58 16:12:37 -42.014787 0.6792 BFGS: 59 16:12:37 -42.093582 0.6656 BFGS: 60 16:12:37 -42.170942 0.6523 BFGS: 61 16:12:37 -42.246870 0.6391 BFGS: 62 16:12:37 -42.321371 0.6261 BFGS: 63 16:12:37 -42.394452 0.6133 BFGS: 64 16:12:37 -42.466122 0.6007 BFGS: 65 16:12:37 -42.536388 0.5883 BFGS: 66 16:12:38 -42.605262 0.5760 BFGS: 67 16:12:38 -42.672755 0.5640 BFGS: 68 16:12:38 -42.738878 0.5521 BFGS: 69 16:12:38 -42.803643 0.5404 BFGS: 70 16:12:38 -42.867066 0.5289 BFGS: 71 16:12:38 -42.929159 0.5176 BFGS: 72 16:12:38 -42.989938 0.5064 BFGS: 73 16:12:38 -43.049417 0.4954 BFGS: 74 16:12:38 -43.107613 0.4847 BFGS: 75 16:12:38 -43.164542 0.4740 BFGS: 76 16:12:38 -43.220220 0.4636 BFGS: 77 16:12:38 -43.274664 0.4533 BFGS: 78 16:12:38 -43.327892 0.4432 BFGS: 79 16:12:38 -43.379920 0.4333 BFGS: 80 16:12:38 -43.430766 0.4236 BFGS: 81 16:12:38 -43.480448 0.4140 BFGS: 82 16:12:38 -43.528984 0.4046 BFGS: 83 16:12:38 -43.576392 0.3953 BFGS: 84 16:12:38 -43.622689 0.3862 BFGS: 85 16:12:38 -43.667894 0.3773 BFGS: 86 16:12:38 -43.712026 0.3685 BFGS: 87 16:12:38 -43.755101 0.3599 BFGS: 88 16:12:38 -43.797137 0.3515 BFGS: 89 16:12:38 -43.838154 0.3432 BFGS: 90 16:12:38 -43.878169 0.3350 BFGS: 91 16:12:38 -43.917199 0.3271 BFGS: 92 16:12:38 -43.955262 0.3192 BFGS: 93 16:12:38 -43.992377 0.3115 BFGS: 94 16:12:38 -44.028559 0.3040 BFGS: 95 16:12:38 -44.063828 0.2965 BFGS: 96 16:12:38 -44.098199 0.2893 BFGS: 97 16:12:38 -44.131690 0.2822 BFGS: 98 16:12:38 -44.164318 0.2752 BFGS: 99 16:12:38 -44.196099 0.2683 BFGS: 100 16:12:38 -44.227051 0.2616 BFGS: 101 16:12:38 -44.257188 0.2550 BFGS: 102 16:12:38 -44.286528 0.2485 BFGS: 103 16:12:39 -44.315087 0.2422 BFGS: 104 16:12:39 -44.342879 0.2360 BFGS: 105 16:12:39 -44.369921 0.2299 BFGS: 106 16:12:39 -44.396228 0.2239 BFGS: 107 16:12:39 -44.421815 0.2181 BFGS: 108 16:12:39 -44.446697 0.2124 BFGS: 109 16:12:39 -44.470889 0.2068 BFGS: 110 16:12:39 -44.494404 0.2013 BFGS: 111 16:12:39 -44.517258 0.1959 BFGS: 112 16:12:39 -44.539465 0.1906 BFGS: 113 16:12:39 -44.561037 0.1854 BFGS: 114 16:12:39 -44.581990 0.1804 BFGS: 115 16:12:39 -44.602336 0.1754 BFGS: 116 16:12:39 -44.622088 0.1706 BFGS: 117 16:12:39 -44.641259 0.1658 BFGS: 118 16:12:39 -44.659862 0.1612 BFGS: 119 16:12:39 -44.677910 0.1567 BFGS: 120 16:12:39 -44.695415 0.1522 BFGS: 121 16:12:39 -44.712389 0.1479 BFGS: 122 16:12:39 -44.728844 0.1436 BFGS: 123 16:12:39 -44.744792 0.1394 BFGS: 124 16:12:39 -44.760243 0.1354 BFGS: 125 16:12:39 -44.775210 0.1314 BFGS: 126 16:12:39 -44.789703 0.1277 BFGS: 127 16:12:39 -44.803734 0.1245 BFGS: 128 16:12:39 -44.817312 0.1213 BFGS: 129 16:12:39 -44.830449 0.1182 BFGS: 130 16:12:39 -44.843154 0.1152 BFGS: 131 16:12:39 -44.855439 0.1123 BFGS: 132 16:12:39 -44.867311 0.1094 BFGS: 133 16:12:39 -44.878783 0.1065 BFGS: 134 16:12:39 -44.889862 0.1038 BFGS: 135 16:12:39 -44.900558 0.1010 BFGS: 136 16:12:39 -44.910880 0.0984 BFGS: 137 16:12:39 -44.920838 0.0958 BFGS: 138 16:12:39 -44.930440 0.0933 BFGS: 139 16:12:39 -44.939694 0.0908 BFGS: 140 16:12:39 -44.948610 0.0884 BFGS: 141 16:12:39 -44.957195 0.0860 BFGS: 142 16:12:39 -44.965458 0.0837 BFGS: 143 16:12:39 -44.973407 0.0814 BFGS: 144 16:12:39 -44.981048 0.0792 BFGS: 145 16:12:39 -44.988391 0.0770 BFGS: 146 16:12:39 -44.995442 0.0749 BFGS: 147 16:12:39 -45.002208 0.0728 BFGS: 148 16:12:40 -45.008698 0.0708 BFGS: 149 16:12:40 -45.014918 0.0688 BFGS: 150 16:12:40 -45.020874 0.0668 BFGS: 151 16:12:40 -45.026574 0.0649 BFGS: 152 16:12:40 -45.032024 0.0631 BFGS: 153 16:12:40 -45.037231 0.0613 BFGS: 154 16:12:40 -45.042201 0.0595 BFGS: 155 16:12:40 -45.046940 0.0577 BFGS: 156 16:12:40 -45.051454 0.0560 BFGS: 157 16:12:40 -45.055749 0.0543 BFGS: 158 16:12:40 -45.059832 0.0527 BFGS: 159 16:12:40 -45.063706 0.0511 BFGS: 160 16:12:40 -45.067379 0.0495 BFGS: 161 16:12:40 -45.070856 0.0479 BFGS: 162 16:12:40 -45.074142 0.0464 BFGS: 163 16:12:40 -45.077242 0.0449 BFGS: 164 16:12:40 -45.080161 0.0435 BFGS: 165 16:12:40 -45.082904 0.0420 BFGS: 166 16:12:40 -45.085477 0.0406 BFGS: 167 16:12:40 -45.087883 0.0392 BFGS: 168 16:12:40 -45.090129 0.0379 BFGS: 169 16:12:40 -45.092217 0.0365 BFGS: 170 16:12:40 -45.094153 0.0352 BFGS: 171 16:12:40 -45.095941 0.0339 BFGS: 172 16:12:40 -45.097586 0.0326 BFGS: 173 16:12:40 -45.099091 0.0313 BFGS: 174 16:12:40 -45.100461 0.0301 BFGS: 175 16:12:40 -45.101700 0.0288 BFGS: 176 16:12:40 -45.102812 0.0276 BFGS: 177 16:12:40 -45.103801 0.0263 BFGS: 178 16:12:40 -45.104671 0.0251 BFGS: 179 16:12:40 -45.105425 0.0238 BFGS: 180 16:12:40 -45.106068 0.0226 BFGS: 181 16:12:40 -45.106604 0.0213 BFGS: 182 16:12:40 -45.107037 0.0200 BFGS: 183 16:12:40 -45.107371 0.0186 BFGS: 184 16:12:40 -45.107613 0.0172 BFGS: 185 16:12:40 -45.107772 0.0156 BFGS: 186 16:12:40 -45.107867 0.0161 BFGS: 187 16:12:40 -45.107931 0.0165 BFGS: 188 16:12:40 -45.108215 0.0180 BFGS: 189 16:12:40 -45.108749 0.0235 BFGS: 190 16:12:40 -45.109793 0.0503 BFGS: 191 16:12:40 -45.110611 0.0672 BFGS: 192 16:12:40 -45.111089 0.0660 BFGS: 193 16:12:40 -45.111455 0.0563 BFGS: 194 16:12:40 -45.111735 0.0428 BFGS: 195 16:12:40 -45.111930 0.0275 BFGS: 196 16:12:40 -45.112042 0.0201 BFGS: 197 16:12:40 -45.112081 0.0173 BFGS: 198 16:12:40 -45.112106 0.0161 BFGS: 199 16:12:40 -45.112264 0.0377 BFGS: 200 16:12:40 -45.112571 0.0649 BFGS: 201 16:12:40 -45.113114 0.0843 BFGS: 202 16:12:40 -45.113908 0.0866 BFGS: 203 16:12:41 -45.114835 0.1112 BFGS: 204 16:12:41 -45.115976 0.1865 BFGS: 205 16:12:41 -45.117491 0.1996 BFGS: 206 16:12:41 -45.118425 0.1608 BFGS: 207 16:12:41 -45.119073 0.1501 BFGS: 208 16:12:41 -45.119584 0.0795 BFGS: 209 16:12:41 -45.119923 0.0886 BFGS: 210 16:12:41 -45.120159 0.0549 BFGS: 211 16:12:41 -45.120331 0.0748 BFGS: 212 16:12:41 -45.120512 0.0770 BFGS: 213 16:12:41 -45.120872 0.0918 BFGS: 214 16:12:41 -45.121464 0.0853 BFGS: 215 16:12:41 -45.122126 0.0939 BFGS: 216 16:12:41 -45.122932 0.0743 BFGS: 217 16:12:41 -45.123588 0.0780 BFGS: 218 16:12:41 -45.124327 0.0506 BFGS: 219 16:12:41 -45.124855 0.0520 BFGS: 220 16:12:41 -45.125397 0.0261 BFGS: 221 16:12:41 -45.125771 0.0349 BFGS: 222 16:12:41 -45.126129 0.0180 BFGS: 223 16:12:41 -45.126359 0.0371 BFGS: 224 16:12:41 -45.126599 0.0303 BFGS: 225 16:12:41 -45.126781 0.0286 BFGS: 226 16:12:41 -45.126997 0.0417 BFGS: 227 16:12:41 -45.127170 0.0329 BFGS: 228 16:12:41 -45.127345 0.0455 BFGS: 229 16:12:41 -45.127436 0.0262 BFGS: 230 16:12:41 -45.127518 0.0573 BFGS: 231 16:12:41 -45.127619 0.0624 BFGS: 232 16:12:41 -45.128141 0.0780 BFGS: 233 16:12:41 -45.129011 0.0803 BFGS: 234 16:12:41 -45.129855 0.1987 BFGS: 235 16:12:41 -45.130769 0.1880 BFGS: 236 16:12:41 -45.131788 0.1811 BFGS: 237 16:12:41 -45.132835 0.1692 BFGS: 238 16:12:41 -45.133894 0.1603 BFGS: 239 16:12:41 -45.134916 0.1468 BFGS: 240 16:12:41 -45.135913 0.1382 BFGS: 241 16:12:41 -45.136812 0.1194 BFGS: 242 16:12:41 -45.137688 0.1186 BFGS: 243 16:12:41 -45.138378 0.0871 BFGS: 244 16:12:41 -45.139040 0.0900 BFGS: 245 16:12:41 -45.139531 0.0830 BFGS: 246 16:12:41 -45.139935 0.1119 BFGS: 247 16:12:41 -45.140242 0.0816 BFGS: 248 16:12:41 -45.140556 0.1378 BFGS: 249 16:12:41 -45.141411 0.1444 BFGS: 250 16:12:41 -45.142432 0.0978 BFGS: 251 16:12:41 -45.143313 0.1088 BFGS: 252 16:12:41 -45.143858 0.0196 BFGS: 253 16:12:41 -45.143406 0.2103 BFGS: 254 16:12:41 -45.144282 0.0068 BFGS: 255 16:12:41 -45.144523 0.0126 BFGS: 256 16:12:41 -45.143820 0.2681 BFGS: 257 16:12:41 -45.144858 0.0091 BFGS: 258 16:12:41 -45.145035 0.0169 BFGS: 259 16:12:41 -45.144670 0.2034 BFGS: 260 16:12:41 -45.145268 0.0125 BFGS: 261 16:12:41 -45.145387 0.0190 BFGS: 262 16:12:41 -45.145080 0.1683 BFGS: 263 16:12:41 -45.145553 0.0201 BFGS: 264 16:12:41 -45.145635 0.0244 BFGS: 265 16:12:41 -45.145606 0.1102 BFGS: 266 16:12:41 -45.145795 0.0227 BFGS: 267 16:12:41 -45.145854 0.0233 BFGS: 268 16:12:41 -45.145925 0.0652 BFGS: 269 16:12:41 -45.146003 0.0155 BFGS: 270 16:12:41 -45.146044 0.0088 BFGS: 271 16:12:41 -45.146099 0.0306 BFGS: 272 16:12:41 -45.146127 0.0035 BFGS: 273 16:12:41 -45.146145 0.0021 BFGS: 274 16:12:41 -45.146153 0.0062 BFGS: 275 16:12:41 -45.146156 0.0039 BFGS: 276 16:12:41 -45.146158 0.0052 BFGS: 277 16:12:41 -45.146160 0.0065 BFGS: 278 16:12:41 -45.146166 0.0084 BFGS: 279 16:12:41 -45.146177 0.0106 BFGS: 280 16:12:41 -45.146198 0.0138 BFGS: 281 16:12:41 -45.146230 0.0154 BFGS: 282 16:12:41 -45.146274 0.0323 BFGS: 283 16:12:41 -45.146299 0.0083 BFGS: 284 16:12:41 -45.146371 0.0530 BFGS: 285 16:12:41 -45.146445 0.0296 BFGS: 286 16:12:41 -45.146402 0.0632 BFGS: 287 16:12:41 -45.146494 0.0046 BFGS: 288 16:12:41 -45.146518 0.0150 BFGS: 289 16:12:41 -45.146549 0.0259 BFGS: 290 16:12:41 -45.146564 0.0138 BFGS: 291 16:12:41 -45.146573 0.0116 BFGS: 292 16:12:41 -45.146579 0.0125 BFGS: 293 16:12:41 -45.146587 0.0070 BFGS: 294 16:12:41 -45.146590 0.0076 BFGS: 295 16:12:42 -45.146592 0.0029 BFGS: 296 16:12:42 -45.146592 0.0028 BFGS: 297 16:12:42 -45.146594 0.0036 BFGS: 298 16:12:42 -45.146595 0.0048 BFGS: 299 16:12:42 -45.146600 0.0098 BFGS: 300 16:12:42 -45.146609 0.0170 BFGS: 301 16:12:42 -45.146632 0.0279 BFGS: 302 16:12:42 -45.146679 0.0399 BFGS: 303 16:12:42 -45.146722 0.0585 BFGS: 304 16:12:42 -45.146675 0.0801 BFGS: 305 16:12:42 -45.146778 0.0234 BFGS: 306 16:12:42 -45.146797 0.0088 BFGS: 307 16:12:42 -45.146802 0.0056 BFGS: 308 16:12:42 -45.146804 0.0035 BFGS: 309 16:12:42 -45.146807 0.0029 BFGS: 310 16:12:42 -45.146812 0.0044 BFGS: 311 16:12:42 -45.146822 0.0037 BFGS: 312 16:12:42 -45.146833 0.0103 BFGS: 313 16:12:42 -45.146837 0.0149 BFGS: 314 16:12:42 -45.146851 0.0120 BFGS: 315 16:12:42 -45.146880 0.0085 BFGS: 316 16:12:42 -45.146912 0.0168 BFGS: 317 16:12:42 -45.147016 0.0031 BFGS: 318 16:12:42 -45.147215 0.0105 BFGS: 319 16:12:42 -45.147446 0.0233 BFGS: 320 16:12:42 -45.147707 0.0268 BFGS: 321 16:12:42 -45.147978 0.0392 BFGS: 322 16:12:42 -45.148262 0.0369 BFGS: 323 16:12:42 -45.148558 0.0433 BFGS: 324 16:12:42 -45.148873 0.0442 BFGS: 325 16:12:42 -45.149195 0.0461 BFGS: 326 16:12:42 -45.149531 0.0481 BFGS: 327 16:12:42 -45.149868 0.0470 BFGS: 328 16:12:42 -45.150213 0.0469 BFGS: 329 16:12:42 -45.150545 0.0423 BFGS: 330 16:12:42 -45.150878 0.0414 BFGS: 331 16:12:42 -45.151179 0.0349 BFGS: 332 16:12:42 -45.151466 0.0298 BFGS: 333 16:12:42 -45.151708 0.0187 BFGS: 334 16:12:42 -45.151898 0.0150 BFGS: 335 16:12:42 -45.152045 0.0245 BFGS: 336 16:12:42 -45.152094 0.0063 BFGS: 337 16:12:42 -45.152120 0.0286 BFGS: 338 16:12:42 -45.152132 0.0292 BFGS: 339 16:12:42 -45.152161 0.0212 BFGS: 340 16:12:42 -45.152197 0.0207 BFGS: 341 16:12:42 -45.152296 0.0147 BFGS: 342 16:12:42 -45.152458 0.0505 BFGS: 343 16:12:42 -45.152668 0.0827 BFGS: 344 16:12:42 -45.152897 0.0839 BFGS: 345 16:12:42 -45.153114 0.0774 BFGS: 346 16:12:42 -45.153293 0.0626 BFGS: 347 16:12:42 -45.153420 0.0672 BFGS: 348 16:12:42 -45.153520 0.0226 BFGS: 349 16:12:42 -45.153588 0.0525 BFGS: 350 16:12:42 -45.153664 0.0249 BFGS: 351 16:12:42 -45.153796 0.0295 BFGS: 352 16:12:42 -45.153849 0.0445 BFGS: 353 16:12:42 -45.153919 0.0428 BFGS: 354 16:12:42 -45.154015 0.0434 BFGS: 355 16:12:42 -45.154087 0.0100 BFGS: 356 16:12:42 -45.154090 0.0557 BFGS: 357 16:12:42 -45.154134 0.0096 BFGS: 358 16:12:42 -45.154150 0.0070 BFGS: 359 16:12:42 -45.154186 0.0289 BFGS: 360 16:12:42 -45.154200 0.0030 BFGS: 361 16:12:42 -45.154208 0.0044 BFGS: 362 16:12:42 -45.154218 0.0093 BFGS: 363 16:12:42 -45.154224 0.0080 BFGS: 364 16:12:42 -45.154232 0.0122 BFGS: 365 16:12:42 -45.154244 0.0127 BFGS: 366 16:12:42 -45.154270 0.0128 BFGS: 367 16:12:42 -45.154314 0.0329 BFGS: 368 16:12:42 -45.153780 0.1577 BFGS: 369 16:12:42 -45.154348 0.0543 BFGS: 370 16:12:42 -45.154386 0.0426 BFGS: 371 16:12:42 -45.154445 0.0290 BFGS: 372 16:12:42 -45.154464 0.0599 BFGS: 373 16:12:42 -45.154556 0.0100 BFGS: 374 16:12:42 -45.154627 0.0176 BFGS: 375 16:12:42 -45.154813 0.0127 BFGS: 376 16:12:42 -45.154967 0.0401 BFGS: 377 16:12:42 -45.155162 0.0515 BFGS: 378 16:12:42 -45.155414 0.0416 BFGS: 379 16:12:42 -45.155649 0.0304 BFGS: 380 16:12:42 -45.155857 0.0271 BFGS: 381 16:12:42 -45.156068 0.0170 BFGS: 382 16:12:42 -45.156245 0.0230 BFGS: 383 16:12:42 -45.156445 0.0258 BFGS: 384 16:12:42 -45.156589 0.0221 BFGS: 385 16:12:42 -45.156745 0.0245 BFGS: 386 16:12:42 -45.156896 0.0187 BFGS: 387 16:12:42 -45.157031 0.0246 BFGS: 388 16:12:42 -45.157156 0.0219 BFGS: 389 16:12:42 -45.157268 0.0250 BFGS: 390 16:12:42 -45.157366 0.0234 BFGS: 391 16:12:42 -45.157452 0.0254 BFGS: 392 16:12:43 -45.157518 0.0236 BFGS: 393 16:12:43 -45.157580 0.0290 BFGS: 394 16:12:43 -45.157617 0.0246 BFGS: 395 16:12:43 -45.157648 0.0263 BFGS: 396 16:12:43 -45.157670 0.0312 BFGS: 397 16:12:43 -45.157698 0.0390 BFGS: 398 16:12:43 -45.157768 0.0484 BFGS: 399 16:12:43 -45.157907 0.0643 BFGS: 400 16:12:43 -45.158067 0.0822 BFGS: 401 16:12:43 -45.158272 0.0568 BFGS: 402 16:12:43 -45.158410 0.0604 BFGS: 403 16:12:43 -45.158511 0.0527 BFGS: 404 16:12:43 -45.158605 0.0538 BFGS: 405 16:12:43 -45.158683 0.0387 BFGS: 406 16:12:43 -45.158765 0.0602 BFGS: 407 16:12:43 -45.158872 0.0294 BFGS: 408 16:12:43 -45.159029 0.0452 BFGS: 409 16:12:43 -45.159172 0.0480 BFGS: 410 16:12:43 -45.159289 0.0693 BFGS: 411 16:12:43 -45.159463 0.0375 BFGS: 412 16:12:43 -45.159648 0.0136 BFGS: 413 16:12:43 -45.159704 0.0811 BFGS: 414 16:12:43 -45.159921 0.0245 BFGS: 415 16:12:43 -45.160034 0.0357 BFGS: 416 16:12:43 -45.160109 0.0259 BFGS: 417 16:12:43 -45.160155 0.0558 BFGS: 418 16:12:43 -45.160221 0.0532 BFGS: 419 16:12:43 -45.160321 0.0316 BFGS: 420 16:12:43 -45.160518 0.0734 BFGS: 421 16:12:43 -45.160734 0.0573 BFGS: 422 16:12:43 -45.160948 0.0394 BFGS: 423 16:12:43 -45.161138 0.0150 BFGS: 424 16:12:43 -45.161235 0.0469 BFGS: 425 16:12:43 -45.161263 0.0428 BFGS: 426 16:12:43 -45.161334 0.0029 BFGS: 427 16:12:43 -45.161372 0.0249 BFGS: 428 16:12:43 -45.161407 0.0181 BFGS: 429 16:12:43 -45.161438 0.0070 BFGS: 430 16:12:43 -45.161442 0.0032 BFGS: 431 16:12:43 -45.161443 0.0067 BFGS: 432 16:12:43 -45.161445 0.0087 BFGS: 433 16:12:43 -45.161447 0.0094 BFGS: 434 16:12:43 -45.161449 0.0078 BFGS: 435 16:12:43 -45.161451 0.0086 BFGS: 436 16:12:43 -45.161453 0.0080 BFGS: 437 16:12:43 -45.161460 0.0070 BFGS: 438 16:12:43 -45.161467 0.0080 BFGS: 439 16:12:43 -45.161475 0.0094 BFGS: 440 16:12:43 -45.161480 0.0023 BFGS: 441 16:12:43 -45.161480 0.0023 BFGS: 442 16:12:43 -45.161481 0.0012 BFGS: 443 16:12:43 -45.161481 0.0010 BFGS: 444 16:12:43 -45.161481 0.0009 BFGS: 445 16:12:44 -45.161481 0.0008 BFGS: 446 16:12:44 -45.161481 0.0011 BFGS: 447 16:12:44 -45.161481 0.0017 BFGS: 448 16:12:44 -45.161482 0.0025 BFGS: 449 16:12:44 -45.161484 0.0034 BFGS: 450 16:12:44 -45.161487 0.0041 BFGS: 451 16:12:44 -45.161496 0.0034 BFGS: 452 16:12:44 -45.161515 0.0013 BFGS: 453 16:12:44 -45.161536 0.0198 BFGS: 454 16:12:44 -45.161543 0.0107 BFGS: 455 16:12:44 -45.161554 0.0105 BFGS: 456 16:12:44 -45.161540 0.0392 BFGS: 457 16:12:44 -45.161562 0.0119 BFGS: 458 16:12:44 -45.161566 0.0088 BFGS: 459 16:12:44 -45.161578 0.0062 BFGS: 460 16:12:44 -45.161586 0.0023 BFGS: 461 16:12:44 -45.161589 0.0095 BFGS: 462 16:12:44 -45.161591 0.0031 BFGS: 463 16:12:44 -45.161592 0.0015 BFGS: 464 16:12:44 -45.161593 0.0011 BFGS: 465 16:12:44 -45.161593 0.0010 BFGS: 466 16:12:44 -45.161593 0.0014 BFGS: 467 16:12:44 -45.161593 0.0009 BFGS: 468 16:12:44 -45.161593 0.0006 BFGS: 469 16:12:44 -45.161593 0.0001 BFGS: 470 16:12:44 -45.161593 0.0000 BFGS: 471 16:12:44 -45.161593 0.0000 BFGS: 472 16:12:44 -45.161593 0.0000 BFGS: 473 16:12:44 -45.161593 0.0000 BFGS: 474 16:12:44 -45.161593 0.0000 BFGS: 475 16:12:44 -45.161593 0.0000 Minimization converged after 475 steps. Maximum force component: 1.352137003757341e-09 eV/Angstrom Maximum stress component: 8.688096150654711e-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 8.92124691e-02] [2.23031172e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124691e-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 8.92124691e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124691e-02]] cellpar = Cell([[13.601690994165894, -1.1919892127392718e-15, 3.386453112091798], [3.5927733263578163e-16, 9.083766677919188, 3.756063488417157e-15], [-2.3491844959802077, 2.448725039746561e-15, 4.792822092597001]]) forces = [[ 8.15928436e-10 -3.66368846e-25 -5.03854969e-10] [-8.15928436e-10 3.66368846e-25 5.03854969e-10] [ 8.15928436e-10 -3.66368846e-25 -5.03854969e-10] [-8.15928436e-10 3.66368843e-25 5.03854969e-10] [-7.14455064e-10 3.32918438e-25 4.70236799e-10] [ 7.14455064e-10 -3.32918435e-25 -4.70236799e-10] [-7.14455064e-10 3.32918438e-25 4.70236799e-10] [ 7.14455064e-10 -3.32918443e-25 -4.70236799e-10] [ 1.35213700e-09 3.90119683e-11 -9.74645851e-10] [-1.35213700e-09 3.90119683e-11 9.74645851e-10] [ 1.35213700e-09 3.90119683e-11 -9.74645851e-10] [-1.35213700e-09 3.90119683e-11 9.74645851e-10] [-1.35213700e-09 -3.90119683e-11 9.74645851e-10] [ 1.35213700e-09 -3.90119683e-11 -9.74645851e-10] [-1.35213700e-09 -3.90119683e-11 9.74645851e-10] [ 1.35213700e-09 -3.90119683e-11 -9.74645851e-10]] stress = [ 6.78769571e-12 -3.53993159e-12 -1.85424021e-13 -2.03836863e-27 -8.68809615e-12 3.74659426e-27] energy per atom = -2.713957018864975 =============================================== 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.