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 11:10:51 -46.962069 5.2160 BFGS: 1 11:10:51 -48.381641 5.3684 BFGS: 2 11:10:51 -49.876532 5.4183 BFGS: 3 11:10:51 -51.148987 4.9351 BFGS: 4 11:10:51 -52.474046 2.9728 BFGS: 5 11:10:51 -52.989772 1.4313 BFGS: 6 11:10:51 -53.439845 1.2498 BFGS: 7 11:10:51 -53.882912 1.2376 BFGS: 8 11:10:51 -54.263726 1.2345 BFGS: 9 11:10:51 -54.634271 1.3019 BFGS: 10 11:10:51 -55.006960 1.3295 BFGS: 11 11:10:51 -55.376949 1.2461 BFGS: 12 11:10:52 -55.701091 1.1992 BFGS: 13 11:10:52 -55.957960 1.2397 BFGS: 14 11:10:52 -56.155265 1.2573 BFGS: 15 11:10:52 -56.302394 1.2432 BFGS: 16 11:10:52 -56.433682 1.1779 BFGS: 17 11:10:52 -56.530306 1.0922 BFGS: 18 11:10:52 -56.634276 1.0226 BFGS: 19 11:10:52 -56.759732 0.9926 BFGS: 20 11:10:52 -56.891055 0.9899 BFGS: 21 11:10:52 -57.012934 0.9977 BFGS: 22 11:10:53 -57.113315 0.9962 BFGS: 23 11:10:53 -57.194809 1.0264 BFGS: 24 11:10:53 -57.261909 1.0434 BFGS: 25 11:10:53 -57.330834 1.0865 BFGS: 26 11:10:53 -57.395153 1.0888 BFGS: 27 11:10:53 -57.460736 1.0871 BFGS: 28 11:10:53 -57.525048 1.0764 BFGS: 29 11:10:53 -57.588325 1.0628 BFGS: 30 11:10:53 -57.650712 1.0460 BFGS: 31 11:10:53 -57.712451 1.0265 BFGS: 32 11:10:53 -57.773673 1.0047 BFGS: 33 11:10:53 -57.834488 0.9813 BFGS: 34 11:10:53 -57.894698 0.9566 BFGS: 35 11:10:53 -57.952512 0.9276 BFGS: 36 11:10:53 -58.009947 0.9054 BFGS: 37 11:10:53 -58.067402 0.8826 BFGS: 38 11:10:53 -58.124262 0.8509 BFGS: 39 11:10:53 -58.186151 0.8366 BFGS: 40 11:10:53 -58.243371 0.8221 BFGS: 41 11:10:53 -58.298286 0.8084 BFGS: 42 11:10:53 -58.354931 0.7944 BFGS: 43 11:10:54 -58.407249 0.7823 BFGS: 44 11:10:54 -58.459146 0.7722 BFGS: 45 11:10:54 -58.500441 0.7636 BFGS: 46 11:10:54 -58.551519 0.7523 BFGS: 47 11:10:54 -58.601953 0.7443 BFGS: 48 11:10:54 -58.651754 0.7388 BFGS: 49 11:10:54 -58.701033 0.7363 BFGS: 50 11:10:54 -58.749864 0.7379 BFGS: 51 11:10:54 -58.798170 0.7456 BFGS: 52 11:10:54 -58.846571 0.7622 BFGS: 53 11:10:54 -58.896003 0.7877 BFGS: 54 11:10:54 -58.946300 0.8247 BFGS: 55 11:10:54 -58.998268 0.8714 BFGS: 56 11:10:54 -59.052518 0.9162 BFGS: 57 11:10:54 -59.108252 0.9221 BFGS: 58 11:10:54 -59.160636 0.8272 BFGS: 59 11:10:54 -59.218911 0.7126 BFGS: 60 11:10:54 -59.283616 0.6619 BFGS: 61 11:10:54 -59.346674 0.6405 BFGS: 62 11:10:54 -59.405799 0.6256 BFGS: 63 11:10:54 -59.461925 0.6156 BFGS: 64 11:10:55 -59.515676 0.6089 BFGS: 65 11:10:55 -59.567504 0.6042 BFGS: 66 11:10:55 -59.617733 0.6006 BFGS: 67 11:10:55 -59.666605 0.5975 BFGS: 68 11:10:55 -59.714293 0.5946 BFGS: 69 11:10:55 -59.760941 0.5914 BFGS: 70 11:10:55 -59.783132 0.5869 BFGS: 71 11:10:55 -59.827170 0.5691 BFGS: 72 11:10:55 -59.871084 0.5625 BFGS: 73 11:10:56 -59.914311 0.5568 BFGS: 74 11:10:56 -59.956716 0.5450 BFGS: 75 11:10:56 -59.998430 0.5344 BFGS: 76 11:10:56 -60.039407 0.5287 BFGS: 77 11:10:56 -60.079852 0.5216 BFGS: 78 11:10:56 -60.120037 0.5169 BFGS: 79 11:10:56 -60.159919 0.5140 BFGS: 80 11:10:56 -60.199384 0.5102 BFGS: 81 11:10:56 -60.238467 0.5054 BFGS: 82 11:10:56 -60.277164 0.4908 BFGS: 83 11:10:56 -60.315458 0.4873 BFGS: 84 11:10:56 -60.345764 0.4826 BFGS: 85 11:10:57 -60.383323 0.4747 BFGS: 86 11:10:57 -60.419295 0.3961 BFGS: 87 11:10:57 -60.456190 0.3963 BFGS: 88 11:10:57 -60.493837 0.3968 BFGS: 89 11:10:57 -60.529868 0.4275 BFGS: 90 11:10:57 -60.566485 0.4785 BFGS: 91 11:10:57 -60.603814 0.5543 BFGS: 92 11:10:57 -60.643726 0.6727 BFGS: 93 11:10:57 -60.690201 0.8385 BFGS: 94 11:10:57 -60.738457 0.9623 BFGS: 95 11:10:57 -60.800205 1.1741 BFGS: 96 11:10:57 -60.872742 1.3482 BFGS: 97 11:10:57 -60.950622 1.4976 BFGS: 98 11:10:57 -61.023105 1.6255 BFGS: 99 11:10:57 -61.091973 1.7510 BFGS: 100 11:10:57 -61.160524 1.9110 BFGS: 101 11:10:57 -61.233309 2.0521 BFGS: 102 11:10:57 -61.309699 2.1963 BFGS: 103 11:10:57 -61.384929 2.2685 BFGS: 104 11:10:57 -61.432219 2.3004 BFGS: 105 11:10:57 -61.478700 2.4269 BFGS: 106 11:10:57 -61.532213 2.5386 BFGS: 107 11:10:57 -61.588773 2.6032 BFGS: 108 11:10:57 -61.647656 2.6915 BFGS: 109 11:10:57 -61.708024 2.7533 BFGS: 110 11:10:57 -61.770093 2.8388 BFGS: 111 11:10:57 -61.833480 2.9090 BFGS: 112 11:10:57 -61.898303 2.9932 BFGS: 113 11:10:57 -61.964229 3.0707 BFGS: 114 11:10:58 -62.031176 3.1545 BFGS: 115 11:10:58 -62.098889 3.2360 BFGS: 116 11:10:58 -62.167298 3.3200 BFGS: 117 11:10:58 -62.236296 3.4028 BFGS: 118 11:10:58 -62.305890 3.4866 BFGS: 119 11:10:58 -62.376059 3.5691 BFGS: 120 11:10:58 -62.446844 3.6516 BFGS: 121 11:10:58 -62.518260 3.7325 BFGS: 122 11:10:58 -62.590360 3.8122 BFGS: 123 11:10:58 -62.663168 3.8895 BFGS: 124 11:10:58 -62.736729 3.9645 BFGS: 125 11:10:58 -62.811080 4.0356 BFGS: 126 11:10:58 -62.886259 4.1035 BFGS: 127 11:10:58 -62.962248 4.1665 BFGS: 128 11:10:58 -63.039043 4.2250 BFGS: 129 11:10:58 -63.116568 4.2777 BFGS: 130 11:10:58 -63.213710 4.2861 BFGS: 131 11:10:58 -63.291763 4.3290 BFGS: 132 11:10:58 -63.371563 4.3408 BFGS: 133 11:10:58 -63.455444 4.3763 BFGS: 134 11:10:58 -63.546404 4.3661 BFGS: 135 11:10:58 -63.634922 4.3657 BFGS: 136 11:10:58 -63.726814 4.2925 BFGS: 137 11:10:58 -63.832239 4.2284 BFGS: 138 11:10:58 -63.929406 4.1765 BFGS: 139 11:10:58 -64.026261 4.1259 BFGS: 140 11:10:58 -64.122916 4.0636 BFGS: 141 11:10:58 -64.219973 3.9958 BFGS: 142 11:10:58 -64.316814 3.9168 BFGS: 143 11:10:58 -64.413724 3.8296 BFGS: 144 11:10:59 -64.510157 3.7331 BFGS: 145 11:10:59 -64.606139 3.6272 BFGS: 146 11:10:59 -64.701232 3.5139 BFGS: 147 11:10:59 -64.795265 3.3914 BFGS: 148 11:10:59 -64.887903 3.2635 BFGS: 149 11:10:59 -64.978858 3.1277 BFGS: 150 11:10:59 -65.067837 2.9923 BFGS: 151 11:10:59 -65.154495 2.8453 BFGS: 152 11:10:59 -65.238558 2.6991 BFGS: 153 11:10:59 -65.319992 2.5832 BFGS: 154 11:10:59 -65.398798 2.4856 BFGS: 155 11:10:59 -65.475107 2.3958 BFGS: 156 11:10:59 -65.554078 2.3264 BFGS: 157 11:10:59 -65.629612 2.2554 BFGS: 158 11:10:59 -65.703850 2.2436 BFGS: 159 11:10:59 -65.778704 2.2453 BFGS: 160 11:10:59 -65.855288 2.2646 BFGS: 161 11:10:59 -65.929791 2.2450 BFGS: 162 11:10:59 -66.003420 2.2501 BFGS: 163 11:10:59 -66.076935 2.2314 BFGS: 164 11:10:59 -66.148017 2.2032 BFGS: 165 11:10:59 -66.220790 2.1515 BFGS: 166 11:10:59 -66.292381 2.1133 BFGS: 167 11:10:59 -66.364570 2.0676 BFGS: 168 11:11:00 -66.437466 2.0293 BFGS: 169 11:11:00 -66.522835 1.9971 BFGS: 170 11:11:00 -66.605368 1.9329 BFGS: 171 11:11:00 -66.682238 1.9075 BFGS: 172 11:11:00 -66.764196 1.8264 BFGS: 173 11:11:00 -66.843350 1.7818 BFGS: 174 11:11:00 -66.921382 1.7366 BFGS: 175 11:11:00 -66.998344 1.6942 BFGS: 176 11:11:00 -67.074408 1.6541 BFGS: 177 11:11:00 -67.149716 1.6166 BFGS: 178 11:11:00 -67.224393 1.5816 BFGS: 179 11:11:00 -67.298554 1.5491 BFGS: 180 11:11:00 -67.372296 1.5191 BFGS: 181 11:11:00 -67.445702 1.5190 BFGS: 182 11:11:00 -67.518839 1.5332 BFGS: 183 11:11:00 -67.591760 1.5470 BFGS: 184 11:11:00 -67.664502 1.5600 BFGS: 185 11:11:00 -67.737090 1.5719 BFGS: 186 11:11:01 -67.809540 1.5825 BFGS: 187 11:11:01 -67.881856 1.5915 BFGS: 188 11:11:01 -67.954032 1.5987 BFGS: 189 11:11:01 -68.026054 1.6038 BFGS: 190 11:11:01 -68.097895 1.6066 BFGS: 191 11:11:01 -68.169523 1.6068 BFGS: 192 11:11:01 -68.240894 1.6041 BFGS: 193 11:11:01 -68.311953 1.5981 BFGS: 194 11:11:01 -68.382637 1.5887 BFGS: 195 11:11:01 -68.452539 1.5979 BFGS: 196 11:11:01 -68.520440 1.6136 BFGS: 197 11:11:01 -68.588031 1.5634 BFGS: 198 11:11:01 -68.654849 1.5408 BFGS: 199 11:11:01 -68.720844 1.4912 BFGS: 200 11:11:01 -68.785917 1.4530 BFGS: 201 11:11:01 -68.849787 1.4026 BFGS: 202 11:11:01 -68.912279 1.3483 BFGS: 203 11:11:02 -68.973195 1.2856 BFGS: 204 11:11:02 -69.032305 1.2166 BFGS: 205 11:11:02 -69.089366 1.1398 BFGS: 206 11:11:02 -69.144107 1.0558 BFGS: 207 11:11:02 -69.196243 0.9642 BFGS: 208 11:11:02 -69.245429 0.8625 BFGS: 209 11:11:02 -69.291336 0.7639 BFGS: 210 11:11:02 -69.333762 0.7091 BFGS: 211 11:11:02 -69.372411 0.6521 BFGS: 212 11:11:02 -69.407267 0.5929 BFGS: 213 11:11:02 -69.438675 0.5331 BFGS: 214 11:11:02 -69.468513 0.5181 BFGS: 215 11:11:02 -69.496682 0.4690 BFGS: 216 11:11:02 -69.528550 0.6047 BFGS: 217 11:11:02 -69.562422 0.4838 BFGS: 218 11:11:02 -69.592293 0.4728 BFGS: 219 11:11:02 -69.617577 0.5037 BFGS: 220 11:11:02 -69.640134 0.5392 BFGS: 221 11:11:02 -69.661015 0.5711 BFGS: 222 11:11:02 -69.680786 0.5923 BFGS: 223 11:11:03 -69.699509 0.5877 BFGS: 224 11:11:03 -69.717996 0.5694 BFGS: 225 11:11:03 -69.734585 0.5384 BFGS: 226 11:11:03 -69.747628 0.4948 BFGS: 227 11:11:03 -69.759072 0.4487 BFGS: 228 11:11:03 -69.773836 0.4063 BFGS: 229 11:11:03 -69.785779 0.4183 BFGS: 230 11:11:03 -69.797279 0.4525 BFGS: 231 11:11:03 -69.808741 0.4950 BFGS: 232 11:11:03 -69.820338 0.5390 BFGS: 233 11:11:03 -69.831924 0.6731 BFGS: 234 11:11:03 -69.843343 0.8491 BFGS: 235 11:11:03 -69.854352 1.0146 BFGS: 236 11:11:03 -69.864851 1.1645 BFGS: 237 11:11:03 -69.874849 1.2973 BFGS: 238 11:11:03 -69.884419 1.4139 BFGS: 239 11:11:03 -69.893665 1.5157 BFGS: 240 11:11:03 -69.902689 1.6043 BFGS: 241 11:11:03 -69.911573 1.6813 BFGS: 242 11:11:03 -69.920376 1.7480 BFGS: 243 11:11:04 -69.929138 1.8054 BFGS: 244 11:11:04 -69.937881 1.8545 BFGS: 245 11:11:04 -69.946612 1.8960 BFGS: 246 11:11:04 -69.955331 1.9304 BFGS: 247 11:11:04 -69.964025 1.9584 BFGS: 248 11:11:04 -69.972680 1.9805 BFGS: 249 11:11:04 -69.981275 1.9970 BFGS: 250 11:11:04 -69.989790 2.0084 BFGS: 251 11:11:04 -69.998204 2.0151 BFGS: 252 11:11:04 -70.006499 2.0175 BFGS: 253 11:11:04 -70.014661 2.0159 BFGS: 254 11:11:04 -70.022685 2.0108 BFGS: 255 11:11:04 -70.030572 2.0024 BFGS: 256 11:11:04 -70.038330 1.9912 BFGS: 257 11:11:04 -70.045982 1.9774 BFGS: 258 11:11:04 -70.053556 1.9613 BFGS: 259 11:11:04 -70.061094 1.9433 BFGS: 260 11:11:04 -70.068646 1.9237 BFGS: 261 11:11:04 -70.076231 1.9014 BFGS: 262 11:11:04 -70.083877 1.8929 BFGS: 263 11:11:04 -70.091916 1.8606 BFGS: 264 11:11:04 -70.100038 1.8388 BFGS: 265 11:11:04 -70.108484 1.8200 BFGS: 266 11:11:04 -70.117398 1.7956 BFGS: 267 11:11:05 -70.126727 1.7730 BFGS: 268 11:11:05 -70.136563 1.7496 BFGS: 269 11:11:05 -70.146926 1.7264 BFGS: 270 11:11:05 -70.157851 1.7033 BFGS: 271 11:11:05 -70.169356 1.6805 BFGS: 272 11:11:05 -70.181458 1.6579 BFGS: 273 11:11:05 -70.194167 1.6356 BFGS: 274 11:11:05 -70.207489 1.6137 BFGS: 275 11:11:05 -70.221429 1.5922 BFGS: 276 11:11:05 -70.235989 1.5710 BFGS: 277 11:11:05 -70.251166 1.5502 BFGS: 278 11:11:05 -70.266756 1.5310 BFGS: 279 11:11:05 -70.282682 1.5057 BFGS: 280 11:11:05 -70.299133 1.4862 BFGS: 281 11:11:05 -70.316352 1.4643 BFGS: 282 11:11:05 -70.334211 1.4433 BFGS: 283 11:11:05 -70.352726 1.4224 BFGS: 284 11:11:05 -70.371874 1.4018 BFGS: 285 11:11:05 -70.391649 1.3813 BFGS: 286 11:11:05 -70.412039 1.3610 BFGS: 287 11:11:05 -70.433035 1.3406 BFGS: 288 11:11:05 -70.454625 1.3201 BFGS: 289 11:11:06 -70.476795 1.2994 BFGS: 290 11:11:06 -70.499528 1.2783 BFGS: 291 11:11:06 -70.522803 1.2567 BFGS: 292 11:11:06 -70.546599 1.2345 BFGS: 293 11:11:06 -70.570885 1.2116 BFGS: 294 11:11:06 -70.595629 1.1922 BFGS: 295 11:11:06 -70.620792 1.1873 BFGS: 296 11:11:06 -70.646328 1.1801 BFGS: 297 11:11:06 -70.672183 1.1704 BFGS: 298 11:11:06 -70.698296 1.1581 BFGS: 299 11:11:06 -70.724597 1.1428 BFGS: 300 11:11:06 -70.751008 1.1243 BFGS: 301 11:11:06 -70.777439 1.1025 BFGS: 302 11:11:06 -70.803793 1.0771 BFGS: 303 11:11:06 -70.829962 1.0477 BFGS: 304 11:11:06 -70.855868 1.0143 BFGS: 305 11:11:07 -70.881446 0.9873 BFGS: 306 11:11:07 -70.906199 0.9360 BFGS: 307 11:11:07 -70.929879 0.8611 BFGS: 308 11:11:07 -70.953430 0.8131 BFGS: 309 11:11:07 -70.975797 0.7487 BFGS: 310 11:11:07 -70.996557 0.6837 BFGS: 311 11:11:07 -71.015449 0.6098 BFGS: 312 11:11:07 -71.032330 0.5327 BFGS: 313 11:11:07 -71.047093 0.4695 BFGS: 314 11:11:07 -71.059667 0.4669 BFGS: 315 11:11:07 -71.070070 0.4660 BFGS: 316 11:11:07 -71.078502 0.4677 BFGS: 317 11:11:07 -71.085672 0.4734 BFGS: 318 11:11:07 -71.092672 0.4824 BFGS: 319 11:11:07 -71.103581 0.4956 BFGS: 320 11:11:07 -71.120288 0.5094 BFGS: 321 11:11:07 -71.132068 0.4994 BFGS: 322 11:11:08 -71.141042 0.4606 BFGS: 323 11:11:08 -71.144381 0.4459 BFGS: 324 11:11:08 -71.147257 0.4607 BFGS: 325 11:11:08 -71.149103 0.4612 BFGS: 326 11:11:08 -71.150723 0.4540 BFGS: 327 11:11:08 -71.152300 0.4448 BFGS: 328 11:11:08 -71.153890 0.4340 BFGS: 329 11:11:08 -71.155492 0.4231 BFGS: 330 11:11:08 -71.157082 0.4120 BFGS: 331 11:11:08 -71.158613 0.4012 BFGS: 332 11:11:08 -71.160022 0.3906 BFGS: 333 11:11:08 -71.161238 0.3803 BFGS: 334 11:11:08 -71.162200 0.3700 BFGS: 335 11:11:08 -71.162854 0.3621 BFGS: 336 11:11:08 -71.163442 0.3575 BFGS: 337 11:11:08 -71.164883 0.3485 BFGS: 338 11:11:08 -71.167460 0.3388 BFGS: 339 11:11:08 -71.172497 0.3225 BFGS: 340 11:11:08 -71.179725 0.3069 BFGS: 341 11:11:08 -71.187704 0.2910 BFGS: 342 11:11:08 -71.193338 0.2873 BFGS: 343 11:11:08 -71.194505 0.3029 BFGS: 344 11:11:08 -71.194926 0.3034 BFGS: 345 11:11:08 -71.195043 0.3049 BFGS: 346 11:11:08 -71.195384 0.3047 BFGS: 347 11:11:09 -71.195725 0.3103 BFGS: 348 11:11:09 -71.196581 0.3187 BFGS: 349 11:11:09 -71.198218 0.3420 BFGS: 350 11:11:09 -71.200588 0.3630 BFGS: 351 11:11:09 -71.202664 0.3770 BFGS: 352 11:11:09 -71.204777 0.3869 BFGS: 353 11:11:09 -71.206974 0.3950 BFGS: 354 11:11:09 -71.209262 0.4015 BFGS: 355 11:11:09 -71.211636 0.4068 BFGS: 356 11:11:09 -71.214091 0.4110 BFGS: 357 11:11:09 -71.216620 0.4141 BFGS: 358 11:11:09 -71.219215 0.4160 BFGS: 359 11:11:09 -71.221867 0.4168 BFGS: 360 11:11:09 -71.224568 0.4163 BFGS: 361 11:11:09 -71.227306 0.4145 BFGS: 362 11:11:09 -71.230066 0.4112 BFGS: 363 11:11:09 -71.232831 0.4063 BFGS: 364 11:11:09 -71.235578 0.3996 BFGS: 365 11:11:09 -71.238276 0.3910 BFGS: 366 11:11:09 -71.240890 0.3801 BFGS: 367 11:11:09 -71.243373 0.3666 BFGS: 368 11:11:09 -71.245662 0.3500 BFGS: 369 11:11:10 -71.247673 0.3292 BFGS: 370 11:11:10 -71.249272 0.3022 BFGS: 371 11:11:10 -71.250112 0.2676 BFGS: 372 11:11:10 -71.250268 0.2598 BFGS: 373 11:11:10 -71.250469 0.2509 BFGS: 374 11:11:10 -71.250482 0.2508 BFGS: 375 11:11:10 -71.250487 0.2535 BFGS: 376 11:11:10 -71.250486 0.2524 BFGS: 377 11:11:10 -71.250486 0.2524 BFGS: 378 11:11:10 -71.250491 0.2519 BFGS: 379 11:11:10 -71.250496 0.2518 BFGS: 380 11:11:10 -71.250512 0.2513 BFGS: 381 11:11:10 -71.250544 0.2510 BFGS: 382 11:11:11 -71.250628 0.2502 BFGS: 383 11:11:11 -71.250834 0.2493 BFGS: 384 11:11:11 -71.251357 0.2474 BFGS: 385 11:11:11 -71.252556 0.2445 BFGS: 386 11:11:11 -71.254582 0.2403 BFGS: 387 11:11:11 -71.257809 0.2671 BFGS: 388 11:11:11 -71.262120 0.3190 BFGS: 389 11:11:11 -71.267182 0.3619 BFGS: 390 11:11:11 -71.272908 0.3967 BFGS: 391 11:11:11 -71.279204 0.4244 BFGS: 392 11:11:11 -71.285983 0.4453 BFGS: 393 11:11:12 -71.293162 0.4602 BFGS: 394 11:11:12 -71.300661 0.4691 BFGS: 395 11:11:12 -71.308404 0.4725 BFGS: 396 11:11:12 -71.316313 0.4707 BFGS: 397 11:11:12 -71.324312 0.4638 BFGS: 398 11:11:12 -71.332328 0.4521 BFGS: 399 11:11:12 -71.340332 0.4360 BFGS: 400 11:11:12 -71.348658 0.4088 BFGS: 401 11:11:13 -71.356110 0.3834 BFGS: 402 11:11:13 -71.363353 0.3597 BFGS: 403 11:11:13 -71.370353 0.3316 BFGS: 404 11:11:13 -71.377077 0.3009 BFGS: 405 11:11:13 -71.383474 0.2670 BFGS: 406 11:11:13 -71.389517 0.2304 BFGS: 407 11:11:13 -71.395184 0.1909 BFGS: 408 11:11:13 -71.400705 0.1485 BFGS: 409 11:11:14 -71.406109 0.1099 BFGS: 410 11:11:14 -71.411009 0.0810 BFGS: 411 11:11:14 -71.415164 0.0614 BFGS: 412 11:11:14 -71.418206 0.0459 BFGS: 413 11:11:14 -71.419687 0.0658 BFGS: 414 11:11:14 -71.419829 0.0485 BFGS: 415 11:11:14 -71.419964 0.0278 BFGS: 416 11:11:15 -71.419987 0.0250 BFGS: 417 11:11:15 -71.420000 0.0268 BFGS: 418 11:11:15 -71.420006 0.0257 BFGS: 419 11:11:15 -71.420009 0.0248 BFGS: 420 11:11:15 -71.420011 0.0240 BFGS: 421 11:11:15 -71.420011 0.0237 BFGS: 422 11:11:15 -71.420012 0.0235 BFGS: 423 11:11:15 -71.420012 0.0234 BFGS: 424 11:11:15 -71.420012 0.0234 BFGS: 425 11:11:16 -71.420012 0.0234 BFGS: 426 11:11:16 -71.420012 0.0235 BFGS: 427 11:11:16 -71.420014 0.0235 BFGS: 428 11:11:16 -71.420016 0.0235 BFGS: 429 11:11:16 -71.420022 0.0236 BFGS: 430 11:11:16 -71.420034 0.0235 BFGS: 431 11:11:16 -71.420061 0.0240 BFGS: 432 11:11:16 -71.420122 0.0249 BFGS: 433 11:11:16 -71.420265 0.0265 BFGS: 434 11:11:16 -71.420593 0.0337 BFGS: 435 11:11:17 -71.421085 0.0408 BFGS: 436 11:11:17 -71.421569 0.0434 BFGS: 437 11:11:17 -71.422054 0.0433 BFGS: 438 11:11:17 -71.422530 0.0412 BFGS: 439 11:11:17 -71.422981 0.0377 BFGS: 440 11:11:17 -71.423394 0.0330 BFGS: 441 11:11:17 -71.423752 0.0274 BFGS: 442 11:11:18 -71.424044 0.0209 BFGS: 443 11:11:18 -71.424256 0.0138 BFGS: 444 11:11:18 -71.424374 0.0059 BFGS: 445 11:11:18 -71.424392 0.0007 BFGS: 446 11:11:18 -71.424390 0.0004 BFGS: 447 11:11:18 -71.424388 0.0001 BFGS: 448 11:11:18 -71.424388 0.0000 BFGS: 449 11:11:18 -71.424388 0.0000 BFGS: 450 11:11:19 -71.424388 0.0000 BFGS: 451 11:11:19 -71.424388 0.0000 BFGS: 452 11:11:19 -71.424388 0.0000 BFGS: 453 11:11:19 -71.424388 0.0000 Minimization converged after 453 steps. Maximum force component: 2.1689034478774005e-09 eV/Angstrom Maximum stress component: 5.4981478305391e-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 = [[3.73583209e-32 7.95005987e-01 7.99578569e-01] [0.00000000e+00 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] [6.68932420e-33 3.81929372e-01 5.24780596e-01] [5.00000000e-01 1.18070628e-01 4.75219404e-01] [5.00000000e-01 8.81929372e-01 4.75219404e-01] [6.08989184e-33 6.37487675e-01 3.57637048e-01] [0.00000000e+00 3.62512325e-01 3.57637048e-01] [5.00000000e-01 1.37487675e-01 6.42362952e-01] [5.00000000e-01 8.62512325e-01 6.42362952e-01] [0.00000000e+00 7.95499089e-01 1.44321459e-01] [1.34549546e-32 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([3.045443212530436, 14.047418643794135, 5.719964887943269]) forces = [[-1.50151943e-31 -7.87842429e-13 -3.58784646e-11] [ 1.87689929e-31 7.87842429e-13 -3.58784646e-11] [ 0.00000000e+00 -7.87842429e-13 3.58784646e-11] [ 7.50759715e-32 7.87842429e-13 3.58784646e-11] [ 0.00000000e+00 4.49242243e-10 -2.16890345e-09] [ 0.00000000e+00 -4.49242243e-10 -2.16890345e-09] [ 0.00000000e+00 4.49242243e-10 2.16890345e-09] [ 0.00000000e+00 -4.49242243e-10 2.16890345e-09] [ 0.00000000e+00 3.27283683e-10 1.56805794e-09] [ 1.87689929e-32 -3.27283683e-10 1.56805794e-09] [-9.38449644e-33 3.27283683e-10 -1.56805794e-09] [ 2.81534893e-32 -3.27283683e-10 -1.56805794e-09] [ 0.00000000e+00 -2.21511065e-10 -3.90432559e-10] [ 3.75379858e-32 2.21511065e-10 -3.90432559e-10] [-2.34612411e-32 -2.21511065e-10 3.90432559e-10] [ 1.87689929e-32 2.21511065e-10 3.90432559e-10]] stress = [5.22300090e-11 5.44020925e-12 5.49814783e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.4097029375113435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0