element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', '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: ['7.108', '0.70741418', '0.72540799', '0.94957032', '0.89541294', '0.25601055', '0.029220584', '0.15255475', '0.38575726', '0.1043163'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O', 'O'] representative atom coordinates = [[0.89541294 0.25601055 0.02922058] [0. 0.94957032 0.25 ] [0.15255475 0.38575726 0.1043163 ]] spacegroup = 60 cell = [[7.108, 0, 0], [0, 5.0283, 0], [0, 0, 5.1562]] ========================================= Step Time Energy fmax BFGS: 0 18:48:56 -96.581674 2.101271 BFGS: 1 18:48:56 -97.072243 1.813616 BFGS: 2 18:48:56 -97.710585 1.233191 BFGS: 3 18:48:56 -98.103683 0.614946 BFGS: 4 18:48:56 -98.247721 0.437863 BFGS: 5 18:48:56 -98.262092 0.431704 BFGS: 6 18:48:56 -98.318359 0.342969 BFGS: 7 18:48:56 -98.331366 0.328378 BFGS: 8 18:48:57 -98.346196 0.338030 BFGS: 9 18:48:57 -98.360597 0.299185 BFGS: 10 18:48:57 -98.378116 0.247631 BFGS: 11 18:48:57 -98.389650 0.205794 BFGS: 12 18:48:57 -98.400661 0.162894 BFGS: 13 18:48:57 -98.414803 0.163507 BFGS: 14 18:48:57 -98.422702 0.098015 BFGS: 15 18:48:57 -98.426803 0.101849 BFGS: 16 18:48:57 -98.428167 0.104320 BFGS: 17 18:48:58 -98.430225 0.109446 BFGS: 18 18:48:58 -98.432128 0.114224 BFGS: 19 18:48:58 -98.433421 0.121801 BFGS: 20 18:48:59 -98.434618 0.126682 BFGS: 21 18:48:59 -98.435892 0.128079 BFGS: 22 18:49:00 -98.439510 0.127602 BFGS: 23 18:49:01 -98.444092 0.132893 BFGS: 24 18:49:01 -98.448630 0.131652 BFGS: 25 18:49:02 -98.453209 0.112772 BFGS: 26 18:49:02 -98.457248 0.105418 BFGS: 27 18:49:03 -98.459580 0.084848 BFGS: 28 18:49:03 -98.461350 0.081576 BFGS: 29 18:49:04 -98.463117 0.074934 BFGS: 30 18:49:04 -98.465889 0.107612 BFGS: 31 18:49:05 -98.469941 0.113821 BFGS: 32 18:49:05 -98.474026 0.091497 BFGS: 33 18:49:06 -98.476162 0.050653 BFGS: 34 18:49:07 -98.476964 0.032722 BFGS: 35 18:49:07 -98.477166 0.028101 BFGS: 36 18:49:08 -98.472092 0.114096 BFGS: 37 18:49:08 -98.477547 0.028908 BFGS: 38 18:49:09 -98.477732 0.021320 BFGS: 39 18:49:09 -98.477783 0.027312 BFGS: 40 18:49:10 -98.477922 0.021463 BFGS: 41 18:49:10 -98.476884 0.045646 BFGS: 42 18:49:11 -98.477864 0.019755 BFGS: 43 18:49:12 -98.477861 0.026067 BFGS: 44 18:49:12 -98.477990 0.013973 BFGS: 45 18:49:13 -98.477979 0.020897 BFGS: 46 18:49:13 -98.478010 0.019820 BFGS: 47 18:49:14 -98.477147 0.044831 BFGS: 48 18:49:15 -98.477794 0.032541 BFGS: 49 18:49:15 -98.477310 0.034058 BFGS: 50 18:49:16 -98.478013 0.020247 BFGS: 51 18:49:16 -98.476903 0.047918 BFGS: 52 18:49:16 -98.477779 0.032934 BFGS: 53 18:49:17 -98.477148 0.033861 BFGS: 54 18:49:18 -98.478020 0.020136 BFGS: 55 18:49:18 -98.476767 0.049006 BFGS: 56 18:49:19 -98.477782 0.032816 BFGS: 57 18:49:19 -98.477049 0.035276 BFGS: 58 18:49:20 -98.478025 0.020053 BFGS: 59 18:49:21 -98.476696 0.049212 BFGS: 60 18:49:21 -98.477796 0.032456 BFGS: 61 18:49:22 -98.476987 0.036225 BFGS: 62 18:49:22 -98.478028 0.020533 BFGS: 63 18:49:23 -98.476753 0.047951 BFGS: 64 18:49:23 -98.477830 0.031770 BFGS: 65 18:49:24 -98.476977 0.036543 BFGS: 66 18:49:24 -98.478030 0.021105 BFGS: 67 18:49:25 -98.476859 0.046223 BFGS: 68 18:49:25 -98.477871 0.030993 BFGS: 69 18:49:26 -98.477021 0.036228 BFGS: 70 18:49:26 -98.478037 0.021518 BFGS: 71 18:49:27 -98.476934 0.044970 BFGS: 72 18:49:27 -98.477903 0.020878 BFGS: 73 18:49:28 -98.477840 0.024240 BFGS: 74 18:49:29 -98.478090 0.015807 BFGS: 75 18:49:29 -98.478150 0.019647 BFGS: 76 18:49:30 -98.478131 0.014731 BFGS: 77 18:49:30 -98.478153 0.014260 BFGS: 78 18:49:31 -98.477347 0.030986 BFGS: 79 18:49:32 -98.478012 0.022925 BFGS: 80 18:49:32 -98.477282 0.027804 BFGS: 81 18:49:33 -98.478039 0.017261 BFGS: 82 18:49:33 -98.477314 0.030857 BFGS: 83 18:49:34 -98.478059 0.021733 BFGS: 84 18:49:34 -98.477534 0.025572 BFGS: 85 18:49:35 -98.478096 0.016790 BFGS: 86 18:49:35 -98.477336 0.030576 BFGS: 87 18:49:36 -98.478068 0.021869 BFGS: 88 18:49:36 -98.477453 0.026692 BFGS: 89 18:49:37 -98.478086 0.017275 BFGS: 90 18:49:37 -98.477434 0.029558 BFGS: 91 18:49:37 -98.478103 0.021444 BFGS: 92 18:49:38 -98.477447 0.030815 BFGS: 93 18:49:38 -98.478079 0.017740 BFGS: 94 18:49:39 -98.477479 0.029019 BFGS: 95 18:49:39 -98.478130 0.021103 BFGS: 96 18:49:40 -98.477436 0.031638 BFGS: 97 18:49:40 -98.478078 0.018091 BFGS: 98 18:49:41 -98.477502 0.029017 BFGS: 99 18:49:41 -98.478147 0.020940 BFGS: 100 18:49:42 -98.477430 0.032257 BFGS: 101 18:49:42 -98.478080 0.030380 BFGS: 102 18:49:42 -98.477522 0.028555 BFGS: 103 18:49:43 -98.478148 0.020691 BFGS: 104 18:49:43 -98.477442 0.032406 BFGS: 105 18:49:44 -98.478087 0.018520 BFGS: 106 18:49:45 -98.477516 0.029123 BFGS: 107 18:49:45 -98.478161 0.020820 BFGS: 108 18:49:46 -98.477441 0.032604 BFGS: 109 18:49:47 -98.478089 0.018627 BFGS: 110 18:49:47 -98.477524 0.029423 BFGS: 111 18:49:48 -98.478173 0.020832 BFGS: 112 18:49:49 -98.477437 0.028630 BFGS: 113 18:49:49 -98.478090 0.018685 BFGS: 114 18:49:50 -98.477538 0.029351 BFGS: 115 18:49:50 -98.478186 0.020750 BFGS: 116 18:49:51 -98.477429 0.033324 BFGS: 117 18:49:51 -98.478090 0.018872 BFGS: 118 18:49:52 -98.477537 0.029441 BFGS: 119 18:49:52 -98.478193 0.020620 BFGS: 120 18:49:53 -98.477431 0.033490 BFGS: 121 18:49:53 -98.478093 0.018957 BFGS: 122 18:49:54 -98.477549 0.029337 BFGS: 123 18:49:55 -98.478198 0.020550 BFGS: 124 18:49:55 -98.477435 0.033626 BFGS: 125 18:49:56 -98.478096 0.019001 BFGS: 126 18:49:57 -98.477553 0.029276 BFGS: 127 18:49:57 -98.478204 0.020543 BFGS: 128 18:49:58 -98.477436 0.033605 BFGS: 129 18:49:59 -98.478095 0.019115 BFGS: 130 18:49:59 -98.477555 0.029355 BFGS: 131 18:50:00 -98.478209 0.020443 BFGS: 132 18:50:01 -98.477440 0.033670 BFGS: 133 18:50:01 -98.478098 0.019154 BFGS: 134 18:50:02 -98.477563 0.029240 BFGS: 135 18:50:02 -98.478214 0.020442 BFGS: 136 18:50:03 -98.477440 0.029278 BFGS: 137 18:50:04 -98.478098 0.019156 BFGS: 138 18:50:04 -98.477573 0.029069 BFGS: 139 18:50:05 -98.478220 0.020384 BFGS: 140 18:50:05 -98.477437 0.033891 BFGS: 141 18:50:06 -98.478097 0.019279 BFGS: 142 18:50:06 -98.477570 0.029194 BFGS: 143 18:50:07 -98.478223 0.020296 BFGS: 144 18:50:07 -98.477442 0.033918 BFGS: 145 18:50:08 -98.478100 0.019301 BFGS: 146 18:50:09 -98.477576 0.029100 BFGS: 147 18:50:09 -98.478226 0.020311 BFGS: 148 18:50:10 -98.477442 0.029413 BFGS: 149 18:50:10 -98.478100 0.019289 BFGS: 150 18:50:10 -98.477584 0.028940 BFGS: 151 18:50:11 -98.478230 0.020267 BFGS: 152 18:50:11 -98.477441 0.034053 BFGS: 153 18:50:12 -98.478099 0.019396 BFGS: 154 18:50:12 -98.477580 0.029085 BFGS: 155 18:50:13 -98.478231 0.020194 BFGS: 156 18:50:14 -98.477446 0.034053 BFGS: 157 18:50:15 -98.478102 0.019403 BFGS: 158 18:50:15 -98.477584 0.029006 BFGS: 159 18:50:16 -98.478233 0.020221 BFGS: 160 18:50:17 -98.477445 0.029505 BFGS: 161 18:50:18 -98.478102 0.019380 BFGS: 162 18:50:18 -98.477591 0.028853 BFGS: 163 18:50:19 -98.478236 0.020186 BFGS: 164 18:50:19 -98.477445 0.034133 BFGS: 165 18:50:20 -98.478101 0.019476 BFGS: 166 18:50:20 -98.477587 0.029010 BFGS: 167 18:50:21 -98.478237 0.020124 BFGS: 168 18:50:21 -98.477451 0.034118 BFGS: 169 18:50:22 -98.478103 0.019474 BFGS: 170 18:50:23 -98.477589 0.028940 BFGS: 171 18:50:23 -98.478238 0.020158 BFGS: 172 18:50:24 -98.477448 0.029570 BFGS: 173 18:50:24 -98.478103 0.019445 BFGS: 174 18:50:25 -98.477596 0.028793 BFGS: 175 18:50:25 -98.478240 0.020130 BFGS: 176 18:50:26 -98.477449 0.029524 BFGS: 177 18:50:26 -98.478103 0.019458 BFGS: 178 18:50:27 -98.477599 0.028728 BFGS: 179 18:50:27 -98.478242 0.020104 BFGS: 180 18:50:28 -98.477446 0.034330 BFGS: 181 18:50:28 -98.478103 0.019543 BFGS: 182 18:50:29 -98.477595 0.028919 BFGS: 183 18:50:29 -98.478243 0.020110 BFGS: 184 18:50:30 -98.477448 0.029652 BFGS: 185 18:50:30 -98.478103 0.019506 BFGS: 186 18:50:30 -98.477601 0.028750 BFGS: 187 18:50:31 -98.478244 0.020083 BFGS: 188 18:50:31 -98.477449 0.034336 BFGS: 189 18:50:32 -98.478103 0.019588 BFGS: 190 18:50:33 -98.477595 0.028919 BFGS: 191 18:50:33 -98.478244 0.020031 BFGS: 192 18:50:34 -98.477455 0.029458 BFGS: 193 18:50:34 -98.478105 0.019507 BFGS: 194 18:50:35 -98.477603 0.028625 BFGS: 195 18:50:35 -98.478245 0.020049 BFGS: 196 18:50:36 -98.477450 0.034440 BFGS: 197 18:50:36 -98.478104 0.019581 BFGS: 198 18:50:37 -98.477597 0.028864 BFGS: 199 18:50:38 -98.478245 0.020071 BFGS: 200 18:50:38 -98.477451 0.029670 BFGS: 201 18:50:39 -98.478105 0.019544 BFGS: 202 18:50:39 -98.477603 0.028703 BFGS: 203 18:50:40 -98.478246 0.020047 BFGS: 204 18:50:40 -98.477451 0.034431 BFGS: 205 18:50:40 -98.478104 0.019616 BFGS: 206 18:50:41 -98.477599 0.028885 BFGS: 207 18:50:41 -98.478246 0.020058 BFGS: 208 18:50:42 -98.477451 0.029726 BFGS: 209 18:50:43 -98.478105 0.019568 BFGS: 210 18:50:43 -98.477604 0.028711 BFGS: 211 18:50:44 -98.478248 0.020036 BFGS: 212 18:50:45 -98.477453 0.029650 BFGS: 213 18:50:45 -98.478105 0.019566 BFGS: 214 18:50:46 -98.477606 0.028652 BFGS: 215 18:50:46 -98.478248 0.020021 BFGS: 216 18:50:47 -98.477452 0.034505 BFGS: 217 18:50:47 -98.478104 0.019640 BFGS: 218 18:50:47 -98.477601 0.028854 BFGS: 219 18:50:48 -98.478248 0.020035 BFGS: 220 18:50:48 -98.477452 0.029741 BFGS: 221 18:50:49 -98.478105 0.019589 BFGS: 222 18:50:49 -98.477606 0.028685 BFGS: 223 18:50:50 -98.478249 0.020017 BFGS: 224 18:50:50 -98.477454 0.029664 BFGS: 225 18:50:50 -98.478105 0.019584 BFGS: 226 18:50:51 -98.477608 0.028632 BFGS: 227 18:50:51 -98.478250 0.020005 BFGS: 228 18:50:52 -98.477453 0.034560 BFGS: 229 18:50:52 -98.478105 0.019658 BFGS: 230 18:50:53 -98.477602 0.028839 BFGS: 231 18:50:53 -98.478248 0.019971 BFGS: 232 18:50:53 -98.477459 0.034504 BFGS: 233 18:50:54 -98.478107 0.019631 BFGS: 234 18:50:54 -98.477601 0.028800 BFGS: 235 18:50:55 -98.478248 0.020024 BFGS: 236 18:50:56 -98.477456 0.029705 BFGS: 237 18:50:56 -98.478107 0.019590 BFGS: 238 18:50:57 -98.477606 0.028662 BFGS: 239 18:50:58 -98.478249 0.020008 BFGS: 240 18:50:59 -98.477457 0.029652 BFGS: 241 18:50:59 -98.478106 0.019591 BFGS: 242 18:51:00 -98.477608 0.028617 BFGS: 243 18:51:01 -98.478250 0.019997 BFGS: 244 18:51:01 -98.477456 0.034568 BFGS: 245 18:51:02 -98.478106 0.019658 BFGS: 246 18:51:03 -98.477602 0.028829 BFGS: 247 18:51:03 -98.478249 0.020017 BFGS: 248 18:51:04 -98.477455 0.029750 BFGS: 249 18:51:05 -98.478106 0.019609 BFGS: 250 18:51:06 -98.477607 0.028663 BFGS: 251 18:51:06 -98.478250 0.019999 BFGS: 252 18:51:06 -98.477457 0.029678 BFGS: 253 18:51:07 -98.478106 0.019605 BFGS: 254 18:51:08 -98.477609 0.028615 BFGS: 255 18:51:08 -98.478250 0.019989 BFGS: 256 18:51:09 -98.477456 0.034607 BFGS: 257 18:51:10 -98.478106 0.019672 BFGS: 258 18:51:10 -98.477603 0.028827 BFGS: 259 18:51:11 -98.478250 0.020009 BFGS: 260 18:51:11 -98.477456 0.029763 BFGS: 261 18:51:12 -98.478106 0.019619 BFGS: 262 18:51:12 -98.477608 0.028659 BFGS: 263 18:51:13 -98.478251 0.019993 BFGS: 264 18:51:13 -98.477457 0.029688 BFGS: 265 18:51:14 -98.478106 0.019613 BFGS: 266 18:51:14 -98.477610 0.028612 BFGS: 267 18:51:15 -98.478251 0.019984 BFGS: 268 18:51:15 -98.477457 0.034629 BFGS: 269 18:51:16 -98.478106 0.019680 BFGS: 270 18:51:16 -98.477603 0.028825 BFGS: 271 18:51:17 -98.478250 0.020004 BFGS: 272 18:51:17 -98.477457 0.029771 BFGS: 273 18:51:18 -98.478106 0.019626 BFGS: 274 18:51:18 -98.477609 0.028656 BFGS: 275 18:51:19 -98.478251 0.019989 BFGS: 276 18:51:19 -98.477458 0.029693 BFGS: 277 18:51:20 -98.478106 0.019618 BFGS: 278 18:51:21 -98.477610 0.028609 BFGS: 279 18:51:22 -98.478251 0.019980 BFGS: 280 18:51:22 -98.477458 0.034642 BFGS: 281 18:51:23 -98.478106 0.019686 BFGS: 282 18:51:23 -98.477604 0.028823 BFGS: 283 18:51:24 -98.478251 0.020001 BFGS: 284 18:51:24 -98.477457 0.029776 BFGS: 285 18:51:24 -98.478107 0.019630 BFGS: 286 18:51:25 -98.477609 0.028654 BFGS: 287 18:51:26 -98.478251 0.019986 BFGS: 288 18:51:26 -98.477459 0.029697 BFGS: 289 18:51:26 -98.478106 0.019622 BFGS: 290 18:51:27 -98.477610 0.028608 BFGS: 291 18:51:27 -98.478252 0.019978 BFGS: 292 18:51:27 -98.477459 0.034647 BFGS: 293 18:51:27 -98.478106 0.019691 BFGS: 294 18:51:27 -98.477604 0.028822 BFGS: 295 18:51:28 -98.478251 0.019998 BFGS: 296 18:51:28 -98.477458 0.029779 BFGS: 297 18:51:29 -98.478107 0.019633 BFGS: 298 18:51:30 -98.477609 0.028652 BFGS: 299 18:51:30 -98.478251 0.019984 BFGS: 300 18:51:30 -98.477459 0.029699 BFGS: 301 18:51:31 -98.478107 0.019624 BFGS: 302 18:51:31 -98.477611 0.028607 BFGS: 303 18:51:32 -98.478252 0.019976 BFGS: 304 18:51:32 -98.477460 0.034648 BFGS: 305 18:51:33 -98.478106 0.019694 BFGS: 306 18:51:33 -98.477604 0.028821 BFGS: 307 18:51:34 -98.478250 0.019942 BFGS: 308 18:51:35 -98.477465 0.029529 BFGS: 309 18:51:35 -98.478108 0.019603 BFGS: 310 18:51:36 -98.477610 0.028545 BFGS: 311 18:51:37 -98.478251 0.019972 BFGS: 312 18:51:37 -98.477461 0.034677 BFGS: 313 18:51:38 -98.478108 0.019671 BFGS: 314 18:51:38 -98.477603 0.028806 BFGS: 315 18:51:39 -98.478250 0.020002 BFGS: 316 18:51:40 -98.477461 0.029743 BFGS: 317 18:51:40 -98.478108 0.019624 BFGS: 318 18:51:40 -98.477608 0.028642 BFGS: 319 18:51:41 -98.478251 0.019985 BFGS: 320 18:51:42 -98.477461 0.029680 BFGS: 321 18:51:42 -98.478107 0.019621 BFGS: 322 18:51:43 -98.477610 0.028601 BFGS: 323 18:51:43 -98.478251 0.019977 BFGS: 324 18:51:44 -98.477461 0.034698 BFGS: 325 18:51:44 -98.478107 0.019683 BFGS: 326 18:51:45 -98.477603 0.028824 BFGS: 327 18:51:45 -98.478250 0.020002 BFGS: 328 18:51:46 -98.477460 0.029767 BFGS: 329 18:51:46 -98.478107 0.019632 BFGS: 330 18:51:47 -98.477608 0.028652 BFGS: 331 18:51:48 -98.478251 0.019985 BFGS: 332 18:51:48 -98.477461 0.029694 BFGS: 333 18:51:49 -98.478107 0.019626 BFGS: 334 18:51:49 -98.477610 0.028607 BFGS: 335 18:51:50 -98.478251 0.019977 BFGS: 336 18:51:51 -98.477461 0.034701 BFGS: 337 18:51:51 -98.478107 0.019688 BFGS: 338 18:51:52 -98.477603 0.028827 BFGS: 339 18:51:53 -98.478250 0.020001 BFGS: 340 18:51:53 -98.477460 0.029774 BFGS: 341 18:51:53 -98.478108 0.019635 BFGS: 342 18:51:54 -98.477609 0.028654 BFGS: 343 18:51:54 -98.478251 0.019984 BFGS: 344 18:51:54 -98.477462 0.029699 BFGS: 345 18:51:54 -98.478107 0.019628 BFGS: 346 18:51:54 -98.477610 0.028609 BFGS: 347 18:51:54 -98.478251 0.019976 BFGS: 348 18:51:55 -98.477462 0.034698 BFGS: 349 18:51:56 -98.478107 0.019691 BFGS: 350 18:51:56 -98.477604 0.028828 BFGS: 351 18:51:57 -98.478250 0.019999 BFGS: 352 18:51:58 -98.477461 0.029777 BFGS: 353 18:51:58 -98.478108 0.019636 BFGS: 354 18:51:59 -98.477609 0.028654 BFGS: 355 18:51:59 -98.478251 0.019983 BFGS: 356 18:52:00 -98.477462 0.029700 BFGS: 357 18:52:00 -98.478107 0.019629 BFGS: 358 18:52:01 -98.477610 0.028609 BFGS: 359 18:52:01 -98.478251 0.019975 BFGS: 360 18:52:02 -98.477462 0.029675 BFGS: 361 18:52:02 -98.478107 0.019628 BFGS: 362 18:52:02 -98.477611 0.028588 BFGS: 363 18:52:02 -98.478252 0.019971 BFGS: 364 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0.028820 BFGS: 9827 20:04:38 -98.478250 0.020004 BFGS: 9828 20:04:39 -98.477467 0.029675 BFGS: 9829 20:04:40 -98.478109 0.019636 BFGS: 9830 20:04:40 -98.477605 0.028751 BFGS: 9831 20:04:40 -98.478251 0.019995 BFGS: 9832 20:04:41 -98.477468 0.029631 BFGS: 9833 20:04:41 -98.478108 0.019630 BFGS: 9834 20:04:41 -98.477606 0.028718 BFGS: 9835 20:04:42 -98.478251 0.019989 BFGS: 9836 20:04:43 -98.477468 0.034783 BFGS: 9837 20:04:43 -98.478109 0.019658 BFGS: 9838 20:04:43 -98.477603 0.028828 BFGS: 9839 20:04:44 -98.478250 0.020006 BFGS: 9840 20:04:44 -98.477467 0.029680 BFGS: 9841 20:04:45 -98.478109 0.019637 BFGS: 9842 20:04:45 -98.477605 0.028756 BFGS: 9843 20:04:46 -98.478251 0.019996 BFGS: 9844 20:04:46 -98.477468 0.029634 BFGS: 9845 20:04:46 -98.478108 0.019630 BFGS: 9846 20:04:46 -98.477606 0.028721 BFGS: 9847 20:04:46 -98.478251 0.019990 BFGS: 9848 20:04:47 -98.477468 0.029612 BFGS: 9849 20:04:47 -98.478108 0.019627 BFGS: 9850 20:04:47 -98.477607 0.028703 BFGS: 9851 20:04:48 -98.478251 0.019986 BFGS: 9852 20:04:48 -98.477468 0.034783 BFGS: 9853 20:04:49 -98.478109 0.019657 BFGS: 9854 20:04:49 -98.477603 0.028820 BFGS: 9855 20:04:50 -98.478250 0.020004 BFGS: 9856 20:04:51 -98.477467 0.029675 BFGS: 9857 20:04:51 -98.478109 0.019636 BFGS: 9858 20:04:52 -98.477605 0.028751 BFGS: 9859 20:04:52 -98.478251 0.019995 BFGS: 9860 20:04:53 -98.477468 0.029631 BFGS: 9861 20:04:53 -98.478108 0.019630 BFGS: 9862 20:04:53 -98.477606 0.028718 BFGS: 9863 20:04:53 -98.478251 0.019989 BFGS: 9864 20:04:54 -98.477468 0.034783 BFGS: 9865 20:04:54 -98.478109 0.019658 BFGS: 9866 20:04:55 -98.477603 0.028828 BFGS: 9867 20:04:55 -98.478250 0.020006 BFGS: 9868 20:04:56 -98.477467 0.029680 BFGS: 9869 20:04:56 -98.478109 0.019637 BFGS: 9870 20:04:57 -98.477605 0.028756 BFGS: 9871 20:04:58 -98.478251 0.019996 BFGS: 9872 20:04:58 -98.477468 0.029634 BFGS: 9873 20:04:58 -98.478108 0.019630 BFGS: 9874 20:04:58 -98.477606 0.028722 BFGS: 9875 20:04:58 -98.478251 0.019990 BFGS: 9876 20:04:58 -98.477468 0.029612 BFGS: 9877 20:04:58 -98.478108 0.019627 BFGS: 9878 20:04:58 -98.477607 0.028703 BFGS: 9879 20:04:58 -98.478251 0.019986 BFGS: 9880 20:04:59 -98.477468 0.034783 BFGS: 9881 20:04:59 -98.478109 0.019657 BFGS: 9882 20:05:00 -98.477603 0.028820 BFGS: 9883 20:05:00 -98.478250 0.020004 BFGS: 9884 20:05:01 -98.477467 0.029675 BFGS: 9885 20:05:01 -98.478109 0.019636 BFGS: 9886 20:05:02 -98.477605 0.028751 BFGS: 9887 20:05:03 -98.478251 0.019995 BFGS: 9888 20:05:03 -98.477468 0.029631 BFGS: 9889 20:05:04 -98.478108 0.019630 BFGS: 9890 20:05:04 -98.477606 0.028719 BFGS: 9891 20:05:05 -98.478251 0.019989 BFGS: 9892 20:05:05 -98.477468 0.029610 BFGS: 9893 20:05:06 -98.478108 0.019627 BFGS: 9894 20:05:06 -98.477607 0.028701 BFGS: 9895 20:05:06 -98.478251 0.019986 BFGS: 9896 20:05:07 -98.477468 0.034785 BFGS: 9897 20:05:07 -98.478109 0.019657 BFGS: 9898 20:05:08 -98.477603 0.028818 BFGS: 9899 20:05:08 -98.478250 0.020004 BFGS: 9900 20:05:08 -98.477467 0.029673 BFGS: 9901 20:05:09 -98.478109 0.019636 BFGS: 9902 20:05:09 -98.477605 0.028750 BFGS: 9903 20:05:10 -98.478251 0.019995 BFGS: 9904 20:05:10 -98.477468 0.029630 BFGS: 9905 20:05:10 -98.478108 0.019630 BFGS: 9906 20:05:11 -98.477606 0.028718 BFGS: 9907 20:05:11 -98.478251 0.019989 BFGS: 9908 20:05:12 -98.477468 0.034785 BFGS: 9909 20:05:12 -98.478109 0.019658 BFGS: 9910 20:05:13 -98.477603 0.028828 BFGS: 9911 20:05:13 -98.478250 0.020006 BFGS: 9912 20:05:13 -98.477467 0.029680 BFGS: 9913 20:05:14 -98.478109 0.019637 BFGS: 9914 20:05:14 -98.477605 0.028756 BFGS: 9915 20:05:15 -98.478251 0.019996 BFGS: 9916 20:05:15 -98.477468 0.029634 BFGS: 9917 20:05:16 -98.478108 0.019630 BFGS: 9918 20:05:16 -98.477606 0.028722 BFGS: 9919 20:05:16 -98.478251 0.019990 BFGS: 9920 20:05:17 -98.477468 0.029612 BFGS: 9921 20:05:17 -98.478108 0.019627 BFGS: 9922 20:05:18 -98.477607 0.028703 BFGS: 9923 20:05:18 -98.478251 0.019986 BFGS: 9924 20:05:19 -98.477468 0.034786 BFGS: 9925 20:05:19 -98.478109 0.019657 BFGS: 9926 20:05:20 -98.477603 0.028820 BFGS: 9927 20:05:20 -98.478250 0.020004 BFGS: 9928 20:05:21 -98.477467 0.029674 BFGS: 9929 20:05:21 -98.478109 0.019636 BFGS: 9930 20:05:22 -98.477605 0.028751 BFGS: 9931 20:05:22 -98.478251 0.019995 BFGS: 9932 20:05:22 -98.477468 0.029631 BFGS: 9933 20:05:22 -98.478108 0.019630 BFGS: 9934 20:05:23 -98.477606 0.028719 BFGS: 9935 20:05:23 -98.478251 0.019989 BFGS: 9936 20:05:24 -98.477468 0.034785 BFGS: 9937 20:05:24 -98.478109 0.019658 BFGS: 9938 20:05:24 -98.477603 0.028828 BFGS: 9939 20:05:25 -98.478250 0.020006 BFGS: 9940 20:05:25 -98.477467 0.029680 BFGS: 9941 20:05:26 -98.478109 0.019637 BFGS: 9942 20:05:26 -98.477605 0.028756 BFGS: 9943 20:05:27 -98.478251 0.019996 BFGS: 9944 20:05:27 -98.477468 0.029634 BFGS: 9945 20:05:27 -98.478108 0.019630 BFGS: 9946 20:05:28 -98.477606 0.028722 BFGS: 9947 20:05:28 -98.478251 0.019990 BFGS: 9948 20:05:29 -98.477468 0.029612 BFGS: 9949 20:05:29 -98.478108 0.019627 BFGS: 9950 20:05:30 -98.477607 0.028704 BFGS: 9951 20:05:30 -98.478251 0.019986 BFGS: 9952 20:05:31 -98.477468 0.034785 BFGS: 9953 20:05:31 -98.478109 0.019657 BFGS: 9954 20:05:32 -98.477603 0.028820 BFGS: 9955 20:05:32 -98.478250 0.020004 BFGS: 9956 20:05:33 -98.477467 0.029674 BFGS: 9957 20:05:33 -98.478109 0.019636 BFGS: 9958 20:05:34 -98.477605 0.028751 BFGS: 9959 20:05:35 -98.478251 0.019995 BFGS: 9960 20:05:35 -98.477468 0.029631 BFGS: 9961 20:05:35 -98.478108 0.019630 BFGS: 9962 20:05:35 -98.477606 0.028719 BFGS: 9963 20:05:36 -98.478251 0.019989 BFGS: 9964 20:05:36 -98.477468 0.034784 BFGS: 9965 20:05:36 -98.478109 0.019658 BFGS: 9966 20:05:37 -98.477603 0.028828 BFGS: 9967 20:05:37 -98.478250 0.020006 BFGS: 9968 20:05:38 -98.477467 0.029680 BFGS: 9969 20:05:38 -98.478109 0.019637 BFGS: 9970 20:05:39 -98.477605 0.028756 BFGS: 9971 20:05:39 -98.478251 0.019996 BFGS: 9972 20:05:39 -98.477468 0.029634 BFGS: 9973 20:05:40 -98.478108 0.019630 BFGS: 9974 20:05:40 -98.477606 0.028722 BFGS: 9975 20:05:41 -98.478251 0.019990 BFGS: 9976 20:05:41 -98.477468 0.029612 BFGS: 9977 20:05:42 -98.478108 0.019627 BFGS: 9978 20:05:42 -98.477607 0.028704 BFGS: 9979 20:05:42 -98.478251 0.019986 BFGS: 9980 20:05:43 -98.477468 0.034785 BFGS: 9981 20:05:43 -98.478109 0.019657 BFGS: 9982 20:05:44 -98.477603 0.028820 BFGS: 9983 20:05:44 -98.478250 0.020004 BFGS: 9984 20:05:45 -98.477467 0.029674 BFGS: 9985 20:05:45 -98.478109 0.019636 BFGS: 9986 20:05:46 -98.477605 0.028751 BFGS: 9987 20:05:47 -98.478251 0.019995 BFGS: 9988 20:05:47 -98.477468 0.029630 BFGS: 9989 20:05:48 -98.478108 0.019630 BFGS: 9990 20:05:48 -98.477606 0.028719 BFGS: 9991 20:05:49 -98.478251 0.019989 BFGS: 9992 20:05:49 -98.477468 0.034784 BFGS: 9993 20:05:50 -98.478109 0.019658 BFGS: 9994 20:05:50 -98.477603 0.028828 BFGS: 9995 20:05:51 -98.478250 0.020006 BFGS: 9996 20:05:52 -98.477467 0.029680 BFGS: 9997 20:05:52 -98.478109 0.019637 BFGS: 9998 20:05:52 -98.477605 0.028756 BFGS: 9999 20:05:53 -98.478251 0.019996 BFGS: 10000 20:05:53 -98.477468 0.029634 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.026180515320373705 eV/Angstrom Maximum stress component: 0.002312293253185891 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.79055310e-01 2.54148176e-01 1.66935008e-03] [6.20944690e-01 2.45851824e-01 5.01669350e-01] [1.20944690e-01 2.54148176e-01 4.98330650e-01] [3.79055310e-01 2.45851824e-01 9.98330650e-01] [1.20944690e-01 7.45851824e-01 9.98330650e-01] [3.79055310e-01 7.54148176e-01 4.98330650e-01] [8.79055310e-01 7.45851824e-01 5.01669350e-01] [6.20944690e-01 7.54148176e-01 1.66935008e-03] [8.27044089e-32 9.41417339e-01 2.50000000e-01] [5.00000000e-01 5.58582661e-01 7.50000000e-01] [0.00000000e+00 5.85826611e-02 7.50000000e-01] [5.00000000e-01 4.41417339e-01 2.50000000e-01] [1.55194458e-01 3.96414222e-01 1.07648737e-01] [3.44805542e-01 1.03585778e-01 6.07648737e-01] [8.44805542e-01 3.96414222e-01 3.92351263e-01] [6.55194458e-01 1.03585778e-01 8.92351263e-01] [8.44805542e-01 6.03585778e-01 8.92351263e-01] [6.55194458e-01 8.96414222e-01 3.92351263e-01] [1.55194458e-01 6.03585778e-01 6.07648737e-01] [3.44805542e-01 8.96414222e-01 1.07648737e-01]] cellpar = Cell([[7.253298548189873, -4.674223666515996e-37, 0.0], [8.169809219957862e-36, 4.887686538426534, 0.0], [0.0, 0.0, 4.987137506204127]]) forces = [[ 2.61805153e-02 -9.65294007e-03 -9.03719049e-03] [-2.61805153e-02 9.65294007e-03 -9.03719049e-03] [-2.61805153e-02 -9.65294007e-03 9.03719049e-03] [ 2.61805153e-02 9.65294007e-03 9.03719049e-03] [-2.61805153e-02 9.65294007e-03 9.03719049e-03] [ 2.61805153e-02 -9.65294007e-03 9.03719049e-03] [ 2.61805153e-02 9.65294007e-03 -9.03719049e-03] [-2.61805153e-02 -9.65294007e-03 -9.03719049e-03] [ 2.26142044e-38 1.35292195e-02 -9.83539452e-31] [-2.26142044e-38 -1.35292195e-02 -4.91769726e-31] [-2.26142044e-38 -1.35292195e-02 9.83539452e-31] [ 2.26142044e-38 1.35292195e-02 3.68827294e-31] [ 6.76062516e-04 2.29487492e-03 -5.78826689e-04] [-6.76062516e-04 -2.29487492e-03 -5.78826689e-04] [-6.76062516e-04 2.29487492e-03 5.78826689e-04] [ 6.76062516e-04 -2.29487492e-03 5.78826689e-04] [-6.76062516e-04 -2.29487492e-03 5.78826689e-04] [ 6.76062516e-04 2.29487492e-03 5.78826689e-04] [ 6.76062516e-04 -2.29487492e-03 -5.78826689e-04] [-6.76062516e-04 2.29487492e-03 -5.78826689e-04]] stress = [-2.31229325e-03 2.07286969e-04 2.07728590e-04 0.00000000e+00 0.00000000e+00 6.95366987e-34] energy per atom = -4.858687840285464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0