element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oP16_59_e_e_2e Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4327', '4.4647362', '0.90034084', '0.12532699', '0.89160732', '0.91948303', '0.57399695', '0.85398728', '0.55326005', '0.0042997695', '0.081902709'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.87532699 0.89160732] [0. 0.66948303 0.57399695] [0. 0.60398728 0.55326005] [0. 0.75429977 0.08190271]] spacegroup = 59 cell = [[3.4327, 0, 0], [0, 15.3261, 0], [0, 0, 3.0906]] ========================================= Step Time Energy fmax BFGS: 0 19:55:08 -46.962069 5.216042 BFGS: 1 19:55:09 -48.381641 5.368367 BFGS: 2 19:55:09 -49.876532 5.418316 BFGS: 3 19:55:10 -51.148987 4.935142 BFGS: 4 19:55:10 -52.474046 2.972800 BFGS: 5 19:55:10 -52.989772 1.431343 BFGS: 6 19:55:11 -53.439845 1.249834 BFGS: 7 19:55:11 -53.882912 1.237640 BFGS: 8 19:55:11 -54.263726 1.234479 BFGS: 9 19:55:12 -54.634271 1.301943 BFGS: 10 19:55:12 -55.006960 1.329463 BFGS: 11 19:55:13 -55.376949 1.246073 BFGS: 12 19:55:13 -55.701091 1.199206 BFGS: 13 19:55:13 -55.957960 1.239693 BFGS: 14 19:55:13 -56.155265 1.257327 BFGS: 15 19:55:14 -56.302394 1.243201 BFGS: 16 19:55:14 -56.433682 1.177910 BFGS: 17 19:55:14 -56.530306 1.092221 BFGS: 18 19:55:15 -56.634276 1.022580 BFGS: 19 19:55:15 -56.759732 0.992590 BFGS: 20 19:55:15 -56.891055 0.989872 BFGS: 21 19:55:16 -57.012934 0.997750 BFGS: 22 19:55:16 -57.113315 0.996166 BFGS: 23 19:55:16 -57.194809 1.026409 BFGS: 24 19:55:16 -57.261909 1.043370 BFGS: 25 19:55:16 -57.330834 1.086473 BFGS: 26 19:55:17 -57.395153 1.088798 BFGS: 27 19:55:17 -57.460736 1.087052 BFGS: 28 19:55:17 -57.525048 1.076426 BFGS: 29 19:55:18 -57.588325 1.062752 BFGS: 30 19:55:18 -57.650712 1.045971 BFGS: 31 19:55:18 -57.712451 1.026456 BFGS: 32 19:55:19 -57.773673 1.004718 BFGS: 33 19:55:19 -57.834488 0.981255 BFGS: 34 19:55:20 -57.894698 0.956636 BFGS: 35 19:55:20 -57.952512 0.927623 BFGS: 36 19:55:21 -58.009947 0.905418 BFGS: 37 19:55:21 -58.067402 0.882561 BFGS: 38 19:55:21 -58.124262 0.850913 BFGS: 39 19:55:21 -58.186151 0.836641 BFGS: 40 19:55:22 -58.243371 0.822134 BFGS: 41 19:55:22 -58.298286 0.808369 BFGS: 42 19:55:23 -58.354931 0.794414 BFGS: 43 19:55:23 -58.407249 0.782284 BFGS: 44 19:55:23 -58.459146 0.772233 BFGS: 45 19:55:24 -58.500441 0.763600 BFGS: 46 19:55:24 -58.551519 0.752285 BFGS: 47 19:55:24 -58.601953 0.744329 BFGS: 48 19:55:25 -58.651754 0.738770 BFGS: 49 19:55:25 -58.701033 0.736264 BFGS: 50 19:55:25 -58.749864 0.737909 BFGS: 51 19:55:26 -58.798170 0.745553 BFGS: 52 19:55:26 -58.846571 0.762156 BFGS: 53 19:55:26 -58.896003 0.787686 BFGS: 54 19:55:27 -58.946300 0.824748 BFGS: 55 19:55:27 -58.998268 0.871448 BFGS: 56 19:55:27 -59.052518 0.916207 BFGS: 57 19:55:28 -59.108252 0.922085 BFGS: 58 19:55:28 -59.160636 0.827198 BFGS: 59 19:55:28 -59.218911 0.712567 BFGS: 60 19:55:29 -59.283616 0.661934 BFGS: 61 19:55:29 -59.346674 0.640546 BFGS: 62 19:55:30 -59.405799 0.625593 BFGS: 63 19:55:30 -59.461925 0.615621 BFGS: 64 19:55:30 -59.515676 0.608897 BFGS: 65 19:55:30 -59.567504 0.604189 BFGS: 66 19:55:31 -59.617733 0.600609 BFGS: 67 19:55:31 -59.666605 0.597533 BFGS: 68 19:55:32 -59.714293 0.594556 BFGS: 69 19:55:32 -59.760941 0.591425 BFGS: 70 19:55:32 -59.783132 0.586878 BFGS: 71 19:55:33 -59.827170 0.569098 BFGS: 72 19:55:33 -59.871084 0.562493 BFGS: 73 19:55:33 -59.914311 0.556764 BFGS: 74 19:55:34 -59.956716 0.544987 BFGS: 75 19:55:34 -59.998430 0.534448 BFGS: 76 19:55:34 -60.039407 0.528662 BFGS: 77 19:55:34 -60.079852 0.521591 BFGS: 78 19:55:34 -60.120037 0.516925 BFGS: 79 19:55:34 -60.159919 0.513981 BFGS: 80 19:55:34 -60.199384 0.510165 BFGS: 81 19:55:34 -60.238467 0.505433 BFGS: 82 19:55:34 -60.277164 0.490790 BFGS: 83 19:55:34 -60.315458 0.487304 BFGS: 84 19:55:34 -60.345764 0.482578 BFGS: 85 19:55:34 -60.383323 0.474695 BFGS: 86 19:55:34 -60.419295 0.396100 BFGS: 87 19:55:34 -60.456190 0.396320 BFGS: 88 19:55:34 -60.493837 0.396825 BFGS: 89 19:55:34 -60.529868 0.427497 BFGS: 90 19:55:34 -60.566485 0.478539 BFGS: 91 19:55:34 -60.603814 0.554262 BFGS: 92 19:55:34 -60.643726 0.672675 BFGS: 93 19:55:34 -60.690201 0.838467 BFGS: 94 19:55:34 -60.738457 0.962287 BFGS: 95 19:55:34 -60.800205 1.174069 BFGS: 96 19:55:34 -60.872742 1.348202 BFGS: 97 19:55:35 -60.950622 1.497616 BFGS: 98 19:55:35 -61.023105 1.625504 BFGS: 99 19:55:35 -61.091973 1.751026 BFGS: 100 19:55:35 -61.160524 1.911002 BFGS: 101 19:55:35 -61.233309 2.052136 BFGS: 102 19:55:35 -61.309699 2.196334 BFGS: 103 19:55:35 -61.384929 2.268533 BFGS: 104 19:55:35 -61.432219 2.300437 BFGS: 105 19:55:35 -61.478700 2.426927 BFGS: 106 19:55:35 -61.532213 2.538643 BFGS: 107 19:55:35 -61.588773 2.603216 BFGS: 108 19:55:35 -61.647656 2.691455 BFGS: 109 19:55:35 -61.708024 2.753278 BFGS: 110 19:55:35 -61.770093 2.838835 BFGS: 111 19:55:35 -61.833480 2.908979 BFGS: 112 19:55:35 -61.898303 2.993182 BFGS: 113 19:55:35 -61.964229 3.070712 BFGS: 114 19:55:35 -62.031176 3.154536 BFGS: 115 19:55:35 -62.098889 3.235964 BFGS: 116 19:55:36 -62.167298 3.319998 BFGS: 117 19:55:36 -62.236296 3.402758 BFGS: 118 19:55:36 -62.305890 3.486556 BFGS: 119 19:55:36 -62.376059 3.569111 BFGS: 120 19:55:36 -62.446844 3.651642 BFGS: 121 19:55:37 -62.518260 3.732473 BFGS: 122 19:55:37 -62.590360 3.812224 BFGS: 123 19:55:37 -62.663168 3.889483 BFGS: 124 19:55:38 -62.736729 3.964459 BFGS: 125 19:55:38 -62.811080 4.035619 BFGS: 126 19:55:38 -62.886259 4.103513 BFGS: 127 19:55:38 -62.962248 4.166548 BFGS: 128 19:55:39 -63.039043 4.225001 BFGS: 129 19:55:39 -63.116568 4.277664 BFGS: 130 19:55:39 -63.213710 4.286141 BFGS: 131 19:55:39 -63.291763 4.328981 BFGS: 132 19:55:40 -63.371563 4.340783 BFGS: 133 19:55:40 -63.455444 4.376342 BFGS: 134 19:55:40 -63.546404 4.366075 BFGS: 135 19:55:40 -63.634922 4.365721 BFGS: 136 19:55:40 -63.726814 4.292537 BFGS: 137 19:55:40 -63.832239 4.228429 BFGS: 138 19:55:40 -63.929406 4.176475 BFGS: 139 19:55:40 -64.026261 4.125925 BFGS: 140 19:55:40 -64.122916 4.063640 BFGS: 141 19:55:40 -64.219973 3.995771 BFGS: 142 19:55:40 -64.316814 3.916842 BFGS: 143 19:55:41 -64.413724 3.829644 BFGS: 144 19:55:41 -64.510157 3.733097 BFGS: 145 19:55:41 -64.606139 3.627201 BFGS: 146 19:55:41 -64.701232 3.513906 BFGS: 147 19:55:42 -64.795265 3.391369 BFGS: 148 19:55:42 -64.887903 3.263538 BFGS: 149 19:55:42 -64.978858 3.127652 BFGS: 150 19:55:43 -65.067837 2.992310 BFGS: 151 19:55:43 -65.154495 2.845305 BFGS: 152 19:55:43 -65.238558 2.699129 BFGS: 153 19:55:43 -65.319992 2.583235 BFGS: 154 19:55:44 -65.398798 2.485593 BFGS: 155 19:55:44 -65.475107 2.395822 BFGS: 156 19:55:44 -65.554078 2.326389 BFGS: 157 19:55:45 -65.629612 2.255411 BFGS: 158 19:55:45 -65.703850 2.243597 BFGS: 159 19:55:45 -65.778704 2.245276 BFGS: 160 19:55:45 -65.855288 2.264575 BFGS: 161 19:55:46 -65.929791 2.244959 BFGS: 162 19:55:46 -66.003420 2.250065 BFGS: 163 19:55:46 -66.076935 2.231429 BFGS: 164 19:55:46 -66.148017 2.203203 BFGS: 165 19:55:46 -66.220790 2.151517 BFGS: 166 19:55:46 -66.292381 2.113335 BFGS: 167 19:55:46 -66.364570 2.067640 BFGS: 168 19:55:46 -66.437466 2.029347 BFGS: 169 19:55:46 -66.522835 1.997097 BFGS: 170 19:55:46 -66.605368 1.932884 BFGS: 171 19:55:47 -66.682238 1.907523 BFGS: 172 19:55:47 -66.764196 1.826366 BFGS: 173 19:55:47 -66.843350 1.781839 BFGS: 174 19:55:47 -66.921382 1.736627 BFGS: 175 19:55:47 -66.998344 1.694187 BFGS: 176 19:55:47 -67.074408 1.654146 BFGS: 177 19:55:47 -67.149716 1.616624 BFGS: 178 19:55:47 -67.224393 1.581624 BFGS: 179 19:55:47 -67.298554 1.549146 BFGS: 180 19:55:47 -67.372296 1.519105 BFGS: 181 19:55:47 -67.445702 1.519005 BFGS: 182 19:55:48 -67.518839 1.533183 BFGS: 183 19:55:48 -67.591760 1.546959 BFGS: 184 19:55:48 -67.664502 1.559976 BFGS: 185 19:55:48 -67.737090 1.571923 BFGS: 186 19:55:48 -67.809540 1.582526 BFGS: 187 19:55:48 -67.881856 1.591536 BFGS: 188 19:55:48 -67.954032 1.598714 BFGS: 189 19:55:48 -68.026053 1.603816 BFGS: 190 19:55:48 -68.097895 1.606590 BFGS: 191 19:55:48 -68.169523 1.606764 BFGS: 192 19:55:48 -68.240894 1.604053 BFGS: 193 19:55:49 -68.311953 1.598149 BFGS: 194 19:55:49 -68.382637 1.588728 BFGS: 195 19:55:49 -68.452539 1.597911 BFGS: 196 19:55:49 -68.520440 1.613558 BFGS: 197 19:55:49 -68.588031 1.563424 BFGS: 198 19:55:49 -68.654849 1.540846 BFGS: 199 19:55:49 -68.720844 1.491207 BFGS: 200 19:55:49 -68.785917 1.453013 BFGS: 201 19:55:49 -68.849787 1.402626 BFGS: 202 19:55:49 -68.912279 1.348268 BFGS: 203 19:55:50 -68.973195 1.285643 BFGS: 204 19:55:50 -69.032305 1.216579 BFGS: 205 19:55:50 -69.089366 1.139750 BFGS: 206 19:55:50 -69.144107 1.055761 BFGS: 207 19:55:50 -69.196243 0.964224 BFGS: 208 19:55:51 -69.245429 0.862493 BFGS: 209 19:55:51 -69.291336 0.763942 BFGS: 210 19:55:51 -69.333762 0.709085 BFGS: 211 19:55:51 -69.372411 0.652077 BFGS: 212 19:55:51 -69.407267 0.592883 BFGS: 213 19:55:52 -69.438675 0.533127 BFGS: 214 19:55:52 -69.468513 0.518120 BFGS: 215 19:55:52 -69.496682 0.468978 BFGS: 216 19:55:52 -69.528550 0.604704 BFGS: 217 19:55:52 -69.562422 0.483765 BFGS: 218 19:55:53 -69.592293 0.472829 BFGS: 219 19:55:53 -69.617577 0.503720 BFGS: 220 19:55:53 -69.640134 0.539191 BFGS: 221 19:55:53 -69.661015 0.571051 BFGS: 222 19:55:53 -69.680786 0.592307 BFGS: 223 19:55:53 -69.699509 0.587659 BFGS: 224 19:55:53 -69.717996 0.569449 BFGS: 225 19:55:54 -69.734585 0.538397 BFGS: 226 19:55:54 -69.747628 0.494810 BFGS: 227 19:55:54 -69.759072 0.448664 BFGS: 228 19:55:54 -69.773836 0.406333 BFGS: 229 19:55:54 -69.785779 0.418295 BFGS: 230 19:55:54 -69.797279 0.452524 BFGS: 231 19:55:54 -69.808741 0.495019 BFGS: 232 19:55:55 -69.820338 0.539047 BFGS: 233 19:55:55 -69.831924 0.673136 BFGS: 234 19:55:55 -69.843343 0.849050 BFGS: 235 19:55:55 -69.854352 1.014630 BFGS: 236 19:55:56 -69.864851 1.164485 BFGS: 237 19:55:56 -69.874849 1.297341 BFGS: 238 19:55:56 -69.884419 1.413934 BFGS: 239 19:55:56 -69.893665 1.515718 BFGS: 240 19:55:56 -69.902689 1.604345 BFGS: 241 19:55:57 -69.911573 1.681332 BFGS: 242 19:55:57 -69.920377 1.748001 BFGS: 243 19:55:57 -69.929139 1.805431 BFGS: 244 19:55:57 -69.937881 1.854510 BFGS: 245 19:55:57 -69.946613 1.895967 BFGS: 246 19:55:58 -69.955331 1.930426 BFGS: 247 19:55:58 -69.964026 1.958427 BFGS: 248 19:55:58 -69.972681 1.980459 BFGS: 249 19:55:58 -69.981276 1.996967 BFGS: 250 19:55:58 -69.989791 2.008375 BFGS: 251 19:55:58 -69.998205 2.015081 BFGS: 252 19:55:58 -70.006500 2.017472 BFGS: 253 19:55:58 -70.014663 2.015918 BFGS: 254 19:55:59 -70.022687 2.010784 BFGS: 255 19:55:59 -70.030573 2.002419 BFGS: 256 19:55:59 -70.038332 1.991167 BFGS: 257 19:55:59 -70.045983 1.977356 BFGS: 258 19:55:59 -70.053558 1.961307 BFGS: 259 19:55:59 -70.061096 1.943324 BFGS: 260 19:56:00 -70.068648 1.923701 BFGS: 261 19:56:00 -70.076233 1.901373 BFGS: 262 19:56:00 -70.083879 1.892911 BFGS: 263 19:56:00 -70.091917 1.860637 BFGS: 264 19:56:00 -70.100040 1.838766 BFGS: 265 19:56:00 -70.108486 1.819975 BFGS: 266 19:56:00 -70.117400 1.795641 BFGS: 267 19:56:00 -70.126729 1.772978 BFGS: 268 19:56:00 -70.136565 1.749559 BFGS: 269 19:56:01 -70.146928 1.726405 BFGS: 270 19:56:01 -70.157853 1.703308 BFGS: 271 19:56:01 -70.169358 1.680460 BFGS: 272 19:56:01 -70.181460 1.657882 BFGS: 273 19:56:01 -70.194169 1.635632 BFGS: 274 19:56:01 -70.207491 1.613731 BFGS: 275 19:56:01 -70.221431 1.592197 BFGS: 276 19:56:01 -70.235991 1.571032 BFGS: 277 19:56:01 -70.251168 1.550242 BFGS: 278 19:56:01 -70.266759 1.530966 BFGS: 279 19:56:01 -70.282685 1.505721 BFGS: 280 19:56:01 -70.299136 1.486187 BFGS: 281 19:56:01 -70.316354 1.464305 BFGS: 282 19:56:01 -70.334214 1.443330 BFGS: 283 19:56:02 -70.352729 1.422403 BFGS: 284 19:56:02 -70.371877 1.401802 BFGS: 285 19:56:02 -70.391651 1.381347 BFGS: 286 19:56:02 -70.412042 1.360985 BFGS: 287 19:56:02 -70.433038 1.340603 BFGS: 288 19:56:02 -70.454628 1.320103 BFGS: 289 19:56:02 -70.476798 1.299368 BFGS: 290 19:56:02 -70.499531 1.278282 BFGS: 291 19:56:02 -70.522807 1.256716 BFGS: 292 19:56:02 -70.546602 1.234532 BFGS: 293 19:56:02 -70.570888 1.211586 BFGS: 294 19:56:03 -70.595633 1.192189 BFGS: 295 19:56:03 -70.620796 1.187314 BFGS: 296 19:56:03 -70.646331 1.180127 BFGS: 297 19:56:03 -70.672187 1.170439 BFGS: 298 19:56:03 -70.698300 1.158052 BFGS: 299 19:56:03 -70.724602 1.142751 BFGS: 300 19:56:03 -70.751012 1.124313 BFGS: 301 19:56:03 -70.777444 1.102500 BFGS: 302 19:56:03 -70.803798 1.077064 BFGS: 303 19:56:03 -70.829967 1.047747 BFGS: 304 19:56:03 -70.855874 1.014304 BFGS: 305 19:56:04 -70.881452 0.987267 BFGS: 306 19:56:04 -70.906204 0.936045 BFGS: 307 19:56:04 -70.929885 0.861132 BFGS: 308 19:56:04 -70.953436 0.813061 BFGS: 309 19:56:04 -70.975803 0.748675 BFGS: 310 19:56:04 -70.996563 0.683711 BFGS: 311 19:56:04 -71.015455 0.609814 BFGS: 312 19:56:04 -71.032337 0.532694 BFGS: 313 19:56:05 -71.047099 0.469517 BFGS: 314 19:56:05 -71.059673 0.466856 BFGS: 315 19:56:05 -71.070076 0.465990 BFGS: 316 19:56:05 -71.078509 0.467704 BFGS: 317 19:56:05 -71.085678 0.473387 BFGS: 318 19:56:05 -71.092678 0.482383 BFGS: 319 19:56:06 -71.103587 0.495561 BFGS: 320 19:56:06 -71.120293 0.509347 BFGS: 321 19:56:06 -71.132073 0.499347 BFGS: 322 19:56:06 -71.141047 0.460623 BFGS: 323 19:56:06 -71.144386 0.445928 BFGS: 324 19:56:06 -71.147261 0.460728 BFGS: 325 19:56:07 -71.149108 0.461218 BFGS: 326 19:56:07 -71.150727 0.454005 BFGS: 327 19:56:07 -71.152304 0.444795 BFGS: 328 19:56:07 -71.153894 0.433957 BFGS: 329 19:56:07 -71.155496 0.423072 BFGS: 330 19:56:07 -71.157086 0.411986 BFGS: 331 19:56:07 -71.158617 0.401234 BFGS: 332 19:56:08 -71.160027 0.390599 BFGS: 333 19:56:08 -71.161243 0.380272 BFGS: 334 19:56:08 -71.162204 0.369988 BFGS: 335 19:56:08 -71.162859 0.362131 BFGS: 336 19:56:08 -71.163446 0.357492 BFGS: 337 19:56:09 -71.164888 0.348531 BFGS: 338 19:56:09 -71.167465 0.338742 BFGS: 339 19:56:09 -71.172502 0.322501 BFGS: 340 19:56:09 -71.179730 0.306892 BFGS: 341 19:56:09 -71.187708 0.290955 BFGS: 342 19:56:09 -71.193342 0.287259 BFGS: 343 19:56:10 -71.194509 0.302895 BFGS: 344 19:56:10 -71.194930 0.303433 BFGS: 345 19:56:10 -71.195047 0.304899 BFGS: 346 19:56:10 -71.195388 0.304707 BFGS: 347 19:56:10 -71.195729 0.310293 BFGS: 348 19:56:10 -71.196585 0.318721 BFGS: 349 19:56:10 -71.198221 0.341949 BFGS: 350 19:56:10 -71.200590 0.362987 BFGS: 351 19:56:10 -71.202665 0.376988 BFGS: 352 19:56:11 -71.204778 0.386929 BFGS: 353 19:56:11 -71.206975 0.394977 BFGS: 354 19:56:11 -71.209262 0.401491 BFGS: 355 19:56:11 -71.211636 0.406796 BFGS: 356 19:56:11 -71.214091 0.410970 BFGS: 357 19:56:12 -71.216620 0.414049 BFGS: 358 19:56:12 -71.219214 0.416008 BFGS: 359 19:56:12 -71.221867 0.416793 BFGS: 360 19:56:12 -71.224568 0.416326 BFGS: 361 19:56:12 -71.227306 0.414507 BFGS: 362 19:56:12 -71.230066 0.411218 BFGS: 363 19:56:12 -71.232831 0.406320 BFGS: 364 19:56:12 -71.235578 0.399646 BFGS: 365 19:56:12 -71.238277 0.390994 BFGS: 366 19:56:12 -71.240891 0.380102 BFGS: 367 19:56:13 -71.243374 0.366608 BFGS: 368 19:56:13 -71.245664 0.349964 BFGS: 369 19:56:13 -71.247675 0.329210 BFGS: 370 19:56:13 -71.249275 0.302246 BFGS: 371 19:56:13 -71.250115 0.267578 BFGS: 372 19:56:13 -71.250271 0.259777 BFGS: 373 19:56:13 -71.250472 0.250885 BFGS: 374 19:56:14 -71.250486 0.250764 BFGS: 375 19:56:14 -71.250490 0.253461 BFGS: 376 19:56:14 -71.250489 0.252386 BFGS: 377 19:56:14 -71.250490 0.252394 BFGS: 378 19:56:14 -71.250494 0.251958 BFGS: 379 19:56:14 -71.250499 0.251921 BFGS: 380 19:56:14 -71.250513 0.251533 BFGS: 381 19:56:15 -71.250544 0.251324 BFGS: 382 19:56:15 -71.250622 0.250764 BFGS: 383 19:56:15 -71.250812 0.250142 BFGS: 384 19:56:15 -71.251296 0.248805 BFGS: 385 19:56:15 -71.252443 0.246535 BFGS: 386 19:56:15 -71.254395 0.243131 BFGS: 387 19:56:15 -71.257539 0.270521 BFGS: 388 19:56:15 -71.261797 0.324209 BFGS: 389 19:56:15 -71.266817 0.368537 BFGS: 390 19:56:15 -71.272513 0.404512 BFGS: 391 19:56:16 -71.278790 0.433064 BFGS: 392 19:56:16 -71.285557 0.454775 BFGS: 393 19:56:16 -71.292732 0.470143 BFGS: 394 19:56:16 -71.300234 0.479513 BFGS: 395 19:56:16 -71.307985 0.483192 BFGS: 396 19:56:16 -71.315909 0.481437 BFGS: 397 19:56:16 -71.323926 0.474516 BFGS: 398 19:56:16 -71.331963 0.462709 BFGS: 399 19:56:17 -71.339992 0.446301 BFGS: 400 19:56:17 -71.348347 0.418540 BFGS: 401 19:56:17 -71.355826 0.392730 BFGS: 402 19:56:17 -71.363094 0.368350 BFGS: 403 19:56:17 -71.370118 0.339599 BFGS: 404 19:56:17 -71.376864 0.308149 BFGS: 405 19:56:17 -71.383281 0.273462 BFGS: 406 19:56:17 -71.389342 0.236000 BFGS: 407 19:56:18 -71.395024 0.195691 BFGS: 408 19:56:18 -71.400553 0.152337 BFGS: 409 19:56:18 -71.405971 0.113017 BFGS: 410 19:56:18 -71.410881 0.081152 BFGS: 411 19:56:18 -71.415046 0.061621 BFGS: 412 19:56:18 -71.418103 0.046021 BFGS: 413 19:56:19 -71.419617 0.066915 BFGS: 414 19:56:19 -71.419770 0.049946 BFGS: 415 19:56:19 -71.419900 0.029873 BFGS: 416 19:56:19 -71.419928 0.024908 BFGS: 417 19:56:19 -71.419943 0.027255 BFGS: 418 19:56:19 -71.419948 0.026141 BFGS: 419 19:56:19 -71.419951 0.024981 BFGS: 420 19:56:19 -71.419953 0.024180 BFGS: 421 19:56:19 -71.419954 0.023852 BFGS: 422 19:56:19 -71.419954 0.023704 BFGS: 423 19:56:19 -71.419954 0.023588 BFGS: 424 19:56:19 -71.419954 0.023546 BFGS: 425 19:56:19 -71.419954 0.023542 BFGS: 426 19:56:19 -71.419954 0.023560 BFGS: 427 19:56:20 -71.419954 0.023579 BFGS: 428 19:56:20 -71.419955 0.023585 BFGS: 429 19:56:20 -71.419955 0.023586 BFGS: 430 19:56:20 -71.419955 0.023583 BFGS: 431 19:56:20 -71.419955 0.023569 BFGS: 432 19:56:20 -71.419955 0.023560 BFGS: 433 19:56:21 -71.419956 0.023536 BFGS: 434 19:56:21 -71.419956 0.023502 BFGS: 435 19:56:21 -71.419957 0.023442 BFGS: 436 19:56:21 -71.419958 0.023346 BFGS: 437 19:56:22 -71.419960 0.023190 BFGS: 438 19:56:22 -71.419963 0.023044 BFGS: 439 19:56:22 -71.419969 0.023009 BFGS: 440 19:56:22 -71.419981 0.022946 BFGS: 441 19:56:22 -71.420003 0.022831 BFGS: 442 19:56:22 -71.420050 0.022609 BFGS: 443 19:56:22 -71.420154 0.022158 BFGS: 444 19:56:22 -71.420385 0.021216 BFGS: 445 19:56:22 -71.420889 0.024598 BFGS: 446 19:56:22 -71.421425 0.027041 BFGS: 447 19:56:22 -71.421917 0.026653 BFGS: 448 19:56:22 -71.422384 0.024965 BFGS: 449 19:56:22 -71.422823 0.022595 BFGS: 450 19:56:22 -71.423223 0.019828 BFGS: 451 19:56:22 -71.423576 0.016807 BFGS: 452 19:56:22 -71.423874 0.013610 BFGS: 453 19:56:23 -71.424110 0.010285 BFGS: 454 19:56:23 -71.424279 0.006860 BFGS: 455 19:56:23 -71.424373 0.003354 BFGS: 456 19:56:23 -71.424390 0.000424 BFGS: 457 19:56:23 -71.424389 0.000159 BFGS: 458 19:56:23 -71.424388 0.000056 BFGS: 459 19:56:23 -71.424388 0.000022 BFGS: 460 19:56:23 -71.424388 0.000002 BFGS: 461 19:56:23 -71.424388 0.000000 BFGS: 462 19:56:23 -71.424388 0.000000 BFGS: 463 19:56:23 -71.424388 0.000000 Minimization converged after 463 steps. Maximum force component: 7.047184339012529e-10 eV/Angstrom Maximum stress component: 2.286555578606295e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 7.95005987e-01 7.99578569e-01] [1.77806921e-32 2.04994013e-01 7.99578569e-01] [5.00000000e-01 2.95005987e-01 2.00421431e-01] [5.00000000e-01 7.04994013e-01 2.00421431e-01] [0.00000000e+00 6.18070628e-01 5.24780596e-01] [1.44029600e-32 3.81929372e-01 5.24780596e-01] [5.00000000e-01 1.18070628e-01 4.75219404e-01] [5.00000000e-01 8.81929372e-01 4.75219404e-01] [0.00000000e+00 6.37487675e-01 3.57637048e-01] [2.14510014e-32 3.62512325e-01 3.57637048e-01] [5.00000000e-01 1.37487675e-01 6.42362952e-01] [5.00000000e-01 8.62512325e-01 6.42362952e-01] [1.97406437e-32 7.95499089e-01 1.44321459e-01] [0.00000000e+00 2.04500911e-01 1.44321459e-01] [5.00000000e-01 2.95499089e-01 8.55678541e-01] [5.00000000e-01 7.04500911e-01 8.55678541e-01]] cellpar = Cell([3.045443212429101, 14.047418648742552, 5.719964888666264]) forces = [[-5.63069787e-32 1.94819892e-11 -4.71177993e-10] [ 3.75379858e-32 -1.94819892e-11 -4.71177993e-10] [-7.50759715e-32 1.94819892e-11 4.71177993e-10] [ 0.00000000e+00 -1.94819892e-11 4.71177993e-10] [-4.69224822e-33 5.82204970e-10 -6.04629277e-10] [ 1.40767447e-32 -5.82204970e-10 -6.04629277e-10] [ 9.38449644e-33 5.82204970e-10 6.04629277e-10] [ 0.00000000e+00 -5.82204970e-10 6.04629277e-10] [ 0.00000000e+00 -4.87076890e-10 -3.47941212e-11] [-1.87689929e-32 4.87076890e-10 -3.47941212e-11] [-4.69224822e-32 -4.87076890e-10 3.47941212e-11] [ 2.34612411e-32 4.87076890e-10 3.47941212e-11] [-9.38449644e-33 -5.48125304e-10 -7.04718434e-10] [ 4.69224822e-33 5.48125304e-10 -7.04718434e-10] [-4.69224822e-33 -5.48125304e-10 7.04718434e-10] [ 9.38449644e-33 5.48125304e-10 7.04718434e-10]] stress = [1.62540534e-11 1.30844523e-11 2.28655558e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.409702937511864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0