element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', '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: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] 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 = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:11:44 -31.337858 9.379366 BFGS: 1 16:11:44 -34.405931 2.950712 BFGS: 2 16:11:45 -35.161857 2.170346 BFGS: 3 16:11:45 -33.615287 7.998313 BFGS: 4 16:11:45 -35.568308 0.783693 BFGS: 5 16:11:45 -35.686925 0.922832 BFGS: 6 16:11:45 -35.981387 1.249215 BFGS: 7 16:11:45 -36.245480 1.456649 BFGS: 8 16:11:46 -36.490322 1.402160 BFGS: 9 16:11:46 -36.712408 1.217485 BFGS: 10 16:11:46 -36.909324 1.029786 BFGS: 11 16:11:46 -37.081586 0.944068 BFGS: 12 16:11:46 -37.231534 0.861269 BFGS: 13 16:11:46 -37.362265 0.785145 BFGS: 14 16:11:46 -37.477016 0.717701 BFGS: 15 16:11:46 -37.578813 0.665646 BFGS: 16 16:11:46 -37.670256 0.625098 BFGS: 17 16:11:46 -37.753440 0.591924 BFGS: 18 16:11:46 -37.830050 0.565228 BFGS: 19 16:11:46 -37.901340 0.543982 BFGS: 20 16:11:47 -37.968226 0.527132 BFGS: 21 16:11:47 -38.031372 0.513672 BFGS: 22 16:11:47 -38.091270 0.502698 BFGS: 23 16:11:47 -38.148300 0.493447 BFGS: 24 16:11:47 -38.202772 0.485317 BFGS: 25 16:11:47 -38.254947 0.477865 BFGS: 26 16:11:47 -38.305054 0.470786 BFGS: 27 16:11:47 -38.353294 0.463889 BFGS: 28 16:11:47 -38.399844 0.457064 BFGS: 29 16:11:47 -38.444859 0.450254 BFGS: 30 16:11:47 -38.488474 0.443433 BFGS: 31 16:11:48 -38.530805 0.436597 BFGS: 32 16:11:48 -38.571941 0.429749 BFGS: 33 16:11:48 -38.611959 0.422900 BFGS: 34 16:11:48 -38.650934 0.416061 BFGS: 35 16:11:48 -38.688931 0.409273 BFGS: 36 16:11:48 -38.726007 0.404578 BFGS: 37 16:11:48 -38.762212 0.399903 BFGS: 38 16:11:48 -38.797588 0.395259 BFGS: 39 16:11:48 -38.832173 0.390657 BFGS: 40 16:11:48 -38.865999 0.386109 BFGS: 41 16:11:48 -38.899097 0.381624 BFGS: 42 16:11:48 -38.931491 0.377211 BFGS: 43 16:11:48 -38.963205 0.372876 BFGS: 44 16:11:48 -38.994259 0.368626 BFGS: 45 16:11:48 -39.024671 0.364467 BFGS: 46 16:11:48 -39.054458 0.360404 BFGS: 47 16:11:49 -39.083635 0.356440 BFGS: 48 16:11:49 -39.112217 0.352578 BFGS: 49 16:11:49 -39.140216 0.348821 BFGS: 50 16:11:49 -39.167645 0.345169 BFGS: 51 16:11:49 -39.194514 0.341625 BFGS: 52 16:11:49 -39.220836 0.338187 BFGS: 53 16:11:49 -39.246620 0.334856 BFGS: 54 16:11:49 -39.271876 0.331631 BFGS: 55 16:11:49 -39.296615 0.328510 BFGS: 56 16:11:49 -39.320846 0.325492 BFGS: 57 16:11:49 -39.344578 0.322574 BFGS: 58 16:11:50 -39.367822 0.319755 BFGS: 59 16:11:50 -39.390585 0.317030 BFGS: 60 16:11:50 -39.412878 0.314398 BFGS: 61 16:11:50 -39.434711 0.311855 BFGS: 62 16:11:50 -39.456091 0.309397 BFGS: 63 16:11:50 -39.477030 0.307020 BFGS: 64 16:11:50 -39.497535 0.304722 BFGS: 65 16:11:50 -39.517617 0.302497 BFGS: 66 16:11:50 -39.537285 0.300341 BFGS: 67 16:11:51 -39.556548 0.298252 BFGS: 68 16:11:51 -39.575417 0.296223 BFGS: 69 16:11:51 -39.593899 0.294252 BFGS: 70 16:11:51 -39.612006 0.292334 BFGS: 71 16:11:51 -39.629745 0.290466 BFGS: 72 16:11:51 -39.647127 0.288642 BFGS: 73 16:11:51 -39.664161 0.286859 BFGS: 74 16:11:51 -39.680856 0.285113 BFGS: 75 16:11:51 -39.697222 0.283400 BFGS: 76 16:11:52 -39.713266 0.281717 BFGS: 77 16:11:52 -39.728999 0.280058 BFGS: 78 16:11:52 -39.744429 0.278428 BFGS: 79 16:11:52 -39.759564 0.276798 BFGS: 80 16:11:52 -39.774414 0.275231 BFGS: 81 16:11:52 -39.788984 0.273555 BFGS: 82 16:11:53 -39.803291 0.272213 BFGS: 83 16:11:53 -39.817317 0.269992 BFGS: 84 16:11:53 -39.831143 0.270249 BFGS: 85 16:11:53 -39.844566 0.263531 BFGS: 86 16:11:53 -39.858118 0.274831 BFGS: 87 16:11:53 -39.870795 0.256249 BFGS: 88 16:11:53 -39.883743 0.261507 BFGS: 89 16:11:53 -39.896244 0.256546 BFGS: 90 16:11:54 -39.908615 0.255414 BFGS: 91 16:11:54 -39.920752 0.252842 BFGS: 92 16:11:54 -39.932703 0.250939 BFGS: 93 16:11:54 -39.944457 0.248756 BFGS: 94 16:11:54 -39.956028 0.246769 BFGS: 95 16:11:54 -39.967416 0.244699 BFGS: 96 16:11:55 -39.978630 0.242719 BFGS: 97 16:11:55 -39.989672 0.240703 BFGS: 98 16:11:55 -40.000548 0.238742 BFGS: 99 16:11:55 -40.011263 0.236757 BFGS: 100 16:11:55 -40.021819 0.234809 BFGS: 101 16:11:55 -40.032223 0.232842 BFGS: 102 16:11:55 -40.042476 0.230901 BFGS: 103 16:11:55 -40.052584 0.228941 BFGS: 104 16:11:55 -40.062549 0.227002 BFGS: 105 16:11:56 -40.072374 0.225041 BFGS: 106 16:11:56 -40.082063 0.223099 BFGS: 107 16:11:56 -40.091619 0.221132 BFGS: 108 16:11:56 -40.101045 0.219182 BFGS: 109 16:11:56 -40.110342 0.217202 BFGS: 110 16:11:56 -40.119514 0.215243 BFGS: 111 16:11:57 -40.128562 0.213246 BFGS: 112 16:11:57 -40.137490 0.211278 BFGS: 113 16:11:57 -40.146299 0.209258 BFGS: 114 16:11:57 -40.154991 0.207285 BFGS: 115 16:11:57 -40.163568 0.205232 BFGS: 116 16:11:57 -40.172032 0.203264 BFGS: 117 16:11:57 -40.180384 0.201159 BFGS: 118 16:11:57 -40.188628 0.199223 BFGS: 119 16:11:58 -40.196760 0.197024 BFGS: 120 16:11:58 -40.204790 0.195190 BFGS: 121 16:11:58 -40.212707 0.192782 BFGS: 122 16:11:58 -40.220531 0.191241 BFGS: 123 16:11:58 -40.228234 0.188299 BFGS: 124 16:11:58 -40.235864 0.187602 BFGS: 125 16:11:58 -40.243344 0.183185 BFGS: 126 16:11:58 -40.250801 0.184750 BFGS: 127 16:11:59 -40.258036 0.177095 BFGS: 128 16:11:59 -40.265324 0.181158 BFGS: 129 16:11:59 -40.272353 0.173135 BFGS: 130 16:11:59 -40.279408 0.174520 BFGS: 131 16:11:59 -40.286284 0.169644 BFGS: 132 16:11:59 -40.293119 0.168671 BFGS: 133 16:11:59 -40.299827 0.165282 BFGS: 134 16:11:59 -40.306466 0.163454 BFGS: 135 16:11:59 -40.313000 0.160610 BFGS: 136 16:11:59 -40.319454 0.158489 BFGS: 137 16:11:59 -40.325811 0.155867 BFGS: 138 16:11:59 -40.332087 0.153644 BFGS: 139 16:11:59 -40.338269 0.151130 BFGS: 140 16:11:59 -40.344370 0.148878 BFGS: 141 16:11:59 -40.350380 0.146426 BFGS: 142 16:11:59 -40.356309 0.144175 BFGS: 143 16:12:00 -40.362149 0.141764 BFGS: 144 16:12:00 -40.367910 0.139530 BFGS: 145 16:12:00 -40.373583 0.137147 BFGS: 146 16:12:00 -40.379177 0.134941 BFGS: 147 16:12:00 -40.384685 0.132576 BFGS: 148 16:12:00 -40.390115 0.130410 BFGS: 149 16:12:00 -40.395460 0.128052 BFGS: 150 16:12:00 -40.400730 0.125939 BFGS: 151 16:12:00 -40.405915 0.123571 BFGS: 152 16:12:00 -40.411026 0.121535 BFGS: 153 16:12:00 -40.416052 0.119126 BFGS: 154 16:12:00 -40.421009 0.117212 BFGS: 155 16:12:00 -40.425877 0.114697 BFGS: 156 16:12:01 -40.430682 0.113000 BFGS: 157 16:12:01 -40.435392 0.110240 BFGS: 158 16:12:01 -40.440051 0.108962 BFGS: 159 16:12:01 -40.444601 0.105655 BFGS: 160 16:12:01 -40.449121 0.105221 BFGS: 161 16:12:01 -40.453506 0.100774 BFGS: 162 16:12:01 -40.457895 0.101773 BFGS: 163 16:12:01 -40.462110 0.095818 BFGS: 164 16:12:01 -40.466360 0.097590 BFGS: 165 16:12:01 -40.470431 0.091796 BFGS: 166 16:12:01 -40.474516 0.092337 BFGS: 167 16:12:01 -40.478466 0.088029 BFGS: 168 16:12:01 -40.482390 0.087302 BFGS: 169 16:12:01 -40.486213 0.084001 BFGS: 170 16:12:01 -40.489989 0.082657 BFGS: 171 16:12:02 -40.493682 0.079864 BFGS: 172 16:12:02 -40.497317 0.078274 BFGS: 173 16:12:02 -40.500880 0.075743 BFGS: 174 16:12:02 -40.504378 0.074076 BFGS: 175 16:12:02 -40.507810 0.071691 BFGS: 176 16:12:02 -40.511175 0.070024 BFGS: 177 16:12:02 -40.514478 0.067733 BFGS: 178 16:12:02 -40.517713 0.066101 BFGS: 179 16:12:02 -40.520888 0.063880 BFGS: 180 16:12:03 -40.523996 0.062299 BFGS: 181 16:12:03 -40.527043 0.060229 BFGS: 182 16:12:03 -40.530028 0.059177 BFGS: 183 16:12:03 -40.532950 0.058045 BFGS: 184 16:12:03 -40.535814 0.056937 BFGS: 185 16:12:03 -40.538613 0.055856 BFGS: 186 16:12:03 -40.541359 0.054682 BFGS: 187 16:12:03 -40.544036 0.053673 BFGS: 188 16:12:04 -40.546669 0.052424 BFGS: 189 16:12:04 -40.549224 0.051518 BFGS: 190 16:12:04 -40.551748 0.050193 BFGS: 191 16:12:04 -40.554180 0.049444 BFGS: 192 16:12:04 -40.556601 0.048080 BFGS: 193 16:12:04 -40.558906 0.047512 BFGS: 194 16:12:04 -40.561228 0.046109 BFGS: 195 16:12:04 -40.563413 0.045468 BFGS: 196 16:12:04 -40.565622 0.043902 BFGS: 197 16:12:04 -40.567710 0.043151 BFGS: 198 16:12:04 -40.569799 0.041698 BFGS: 199 16:12:04 -40.571797 0.041739 BFGS: 200 16:12:04 -40.573777 0.039632 BFGS: 201 16:12:04 -40.575684 0.040825 BFGS: 202 16:12:05 -40.577564 0.039088 BFGS: 203 16:12:05 -40.579382 0.039859 BFGS: 204 16:12:05 -40.581169 0.038212 BFGS: 205 16:12:05 -40.582900 0.038755 BFGS: 206 16:12:05 -40.584601 0.036975 BFGS: 207 16:12:05 -40.586249 0.037557 BFGS: 208 16:12:05 -40.587871 0.035491 BFGS: 209 16:12:05 -40.589440 0.036771 BFGS: 210 16:12:05 -40.590992 0.033896 BFGS: 211 16:12:05 -40.592487 0.036963 BFGS: 212 16:12:05 -40.593980 0.032468 BFGS: 213 16:12:05 -40.595401 0.038064 BFGS: 214 16:12:05 -40.596850 0.031957 BFGS: 215 16:12:05 -40.598200 0.040177 BFGS: 216 16:12:05 -40.599611 0.032828 BFGS: 217 16:12:05 -40.600913 0.040529 BFGS: 218 16:12:06 -40.602284 0.033476 BFGS: 219 16:12:06 -40.603579 0.039926 BFGS: 220 16:12:06 -40.604938 0.033701 BFGS: 221 16:12:06 -40.606258 0.039888 BFGS: 222 16:12:06 -40.607657 0.034857 BFGS: 223 16:12:06 -40.609049 0.040232 BFGS: 224 16:12:06 -40.610566 0.034869 BFGS: 225 16:12:06 -40.612112 0.041865 BFGS: 226 16:12:06 -40.613906 0.034962 BFGS: 227 16:12:06 -40.615769 0.049887 BFGS: 228 16:12:06 -40.618317 0.039630 BFGS: 229 16:12:06 -40.620979 0.100903 BFGS: 230 16:12:06 -40.624489 0.104120 BFGS: 231 16:12:06 -40.627882 0.107971 BFGS: 232 16:12:06 -40.630326 0.089619 BFGS: 233 16:12:07 -40.632409 0.109941 BFGS: 234 16:12:07 -40.634241 0.102430 BFGS: 235 16:12:07 -40.635928 0.083881 BFGS: 236 16:12:07 -40.637474 0.069648 BFGS: 237 16:12:07 -40.638904 0.057274 BFGS: 238 16:12:07 -40.640251 0.047376 BFGS: 239 16:12:07 -40.641540 0.038305 BFGS: 240 16:12:07 -40.642782 0.031525 BFGS: 241 16:12:07 -40.643990 0.025842 BFGS: 242 16:12:07 -40.645162 0.024904 BFGS: 243 16:12:07 -40.646320 0.024078 BFGS: 244 16:12:07 -40.647433 0.023015 BFGS: 245 16:12:07 -40.648563 0.031933 BFGS: 246 16:12:07 -40.649634 0.025980 BFGS: 247 16:12:07 -40.650716 0.030132 BFGS: 248 16:12:07 -40.651772 0.029739 BFGS: 249 16:12:07 -40.652822 0.031080 BFGS: 250 16:12:08 -40.653858 0.031348 BFGS: 251 16:12:08 -40.654883 0.031832 BFGS: 252 16:12:08 -40.655898 0.031914 BFGS: 253 16:12:08 -40.656902 0.031933 BFGS: 254 16:12:08 -40.657896 0.031736 BFGS: 255 16:12:08 -40.658880 0.031444 BFGS: 256 16:12:08 -40.659853 0.031032 BFGS: 257 16:12:08 -40.660815 0.030569 BFGS: 258 16:12:08 -40.661766 0.030079 BFGS: 259 16:12:08 -40.662705 0.029625 BFGS: 260 16:12:08 -40.663631 0.029260 BFGS: 261 16:12:08 -40.664544 0.029051 BFGS: 262 16:12:08 -40.665443 0.029065 BFGS: 263 16:12:08 -40.666326 0.031010 BFGS: 264 16:12:08 -40.667194 0.034026 BFGS: 265 16:12:09 -40.668044 0.037107 BFGS: 266 16:12:09 -40.668877 0.040223 BFGS: 267 16:12:09 -40.669689 0.043341 BFGS: 268 16:12:09 -40.670481 0.046429 BFGS: 269 16:12:09 -40.671250 0.049450 BFGS: 270 16:12:09 -40.671995 0.052365 BFGS: 271 16:12:09 -40.672715 0.055129 BFGS: 272 16:12:09 -40.673408 0.057694 BFGS: 273 16:12:09 -40.674073 0.060005 BFGS: 274 16:12:09 -40.674708 0.062001 BFGS: 275 16:12:09 -40.675312 0.063614 BFGS: 276 16:12:09 -40.675884 0.064766 BFGS: 277 16:12:09 -40.676423 0.065375 BFGS: 278 16:12:09 -40.676929 0.065347 BFGS: 279 16:12:09 -40.677401 0.065774 BFGS: 280 16:12:09 -40.677842 0.066480 BFGS: 281 16:12:10 -40.678252 0.066298 BFGS: 282 16:12:10 -40.678636 0.065078 BFGS: 283 16:12:10 -40.678999 0.062699 BFGS: 284 16:12:10 -40.679348 0.059098 BFGS: 285 16:12:10 -40.679693 0.054905 BFGS: 286 16:12:10 -40.680045 0.054792 BFGS: 287 16:12:10 -40.680413 0.053832 BFGS: 288 16:12:10 -40.680809 0.052082 BFGS: 289 16:12:10 -40.681240 0.049641 BFGS: 290 16:12:10 -40.681712 0.046635 BFGS: 291 16:12:10 -40.682228 0.043218 BFGS: 292 16:12:11 -40.682793 0.039590 BFGS: 293 16:12:11 -40.683407 0.038520 BFGS: 294 16:12:11 -40.684070 0.045737 BFGS: 295 16:12:11 -40.684784 0.053193 BFGS: 296 16:12:11 -40.685547 0.060816 BFGS: 297 16:12:11 -40.686360 0.068591 BFGS: 298 16:12:11 -40.687223 0.076532 BFGS: 299 16:12:11 -40.688134 0.084672 BFGS: 300 16:12:11 -40.689094 0.095420 BFGS: 301 16:12:11 -40.690102 0.107129 BFGS: 302 16:12:11 -40.691159 0.119337 BFGS: 303 16:12:11 -40.692265 0.132107 BFGS: 304 16:12:11 -40.693423 0.145516 BFGS: 305 16:12:12 -40.694633 0.159663 BFGS: 306 16:12:12 -40.695901 0.174679 BFGS: 307 16:12:12 -40.697232 0.190738 BFGS: 308 16:12:12 -40.698639 0.208082 BFGS: 309 16:12:12 -40.700141 0.227085 BFGS: 310 16:12:12 -40.701777 0.248361 BFGS: 311 16:12:12 -40.703604 0.272872 BFGS: 312 16:12:12 -40.705762 0.302133 BFGS: 313 16:12:12 -40.708640 0.342065 BFGS: 314 16:12:12 -40.711942 0.379738 BFGS: 315 16:12:12 -40.714836 0.387279 BFGS: 316 16:12:12 -40.717120 0.394791 BFGS: 317 16:12:12 -40.720011 0.360155 BFGS: 318 16:12:13 -40.721979 0.365225 BFGS: 319 16:12:13 -40.724245 0.348470 BFGS: 320 16:12:13 -40.726322 0.334954 BFGS: 321 16:12:13 -40.728348 0.319728 BFGS: 322 16:12:13 -40.730289 0.301614 BFGS: 323 16:12:13 -40.732142 0.282807 BFGS: 324 16:12:13 -40.733898 0.261604 BFGS: 325 16:12:13 -40.735551 0.239380 BFGS: 326 16:12:13 -40.737093 0.215422 BFGS: 327 16:12:13 -40.738522 0.190426 BFGS: 328 16:12:13 -40.739830 0.164290 BFGS: 329 16:12:13 -40.741017 0.137370 BFGS: 330 16:12:13 -40.742076 0.109934 BFGS: 331 16:12:13 -40.743011 0.082199 BFGS: 332 16:12:13 -40.743818 0.059284 BFGS: 333 16:12:13 -40.744500 0.048768 BFGS: 334 16:12:14 -40.745056 0.044018 BFGS: 335 16:12:14 -40.745495 0.047980 BFGS: 336 16:12:14 -40.745822 0.058016 BFGS: 337 16:12:14 -40.746058 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0.031686 BFGS: 695 16:12:30 -40.845892 0.013259 BFGS: 696 16:12:30 -40.845920 0.019179 BFGS: 697 16:12:30 -40.846020 0.031824 BFGS: 698 16:12:30 -40.846117 0.027362 BFGS: 699 16:12:30 -40.846210 0.013481 BFGS: 700 16:12:30 -40.846294 0.009705 BFGS: 701 16:12:30 -40.846381 0.023473 BFGS: 702 16:12:30 -40.846479 0.032108 BFGS: 703 16:12:30 -40.846592 0.038290 BFGS: 704 16:12:30 -40.846709 0.038746 BFGS: 705 16:12:30 -40.846837 0.043524 BFGS: 706 16:12:30 -40.846971 0.043566 BFGS: 707 16:12:30 -40.847115 0.043464 BFGS: 708 16:12:30 -40.847268 0.043005 BFGS: 709 16:12:30 -40.847427 0.042225 BFGS: 710 16:12:30 -40.847592 0.042560 BFGS: 711 16:12:30 -40.847762 0.039859 BFGS: 712 16:12:30 -40.847936 0.047650 BFGS: 713 16:12:30 -40.848111 0.041932 BFGS: 714 16:12:30 -40.848290 0.047593 BFGS: 715 16:12:30 -40.848471 0.046911 BFGS: 716 16:12:30 -40.848657 0.049448 BFGS: 717 16:12:30 -40.848844 0.048738 BFGS: 718 16:12:30 -40.849033 0.052239 BFGS: 719 16:12:30 -40.849219 0.049937 BFGS: 720 16:12:30 -40.849405 0.053403 BFGS: 721 16:12:30 -40.849587 0.053191 BFGS: 722 16:12:30 -40.849767 0.052142 BFGS: 723 16:12:30 -40.849945 0.058902 BFGS: 724 16:12:30 -40.850110 0.047318 BFGS: 725 16:12:30 -40.850273 0.063801 BFGS: 726 16:12:30 -40.850422 0.062260 BFGS: 727 16:12:30 -40.850561 0.064354 BFGS: 728 16:12:30 -40.850690 0.063283 BFGS: 729 16:12:30 -40.850806 0.064105 BFGS: 730 16:12:31 -40.850901 0.055320 BFGS: 731 16:12:31 -40.850942 0.059822 BFGS: 732 16:12:31 -40.851006 0.037311 BFGS: 733 16:12:31 -40.851044 0.048488 BFGS: 734 16:12:31 -40.851077 0.045588 BFGS: 735 16:12:31 -40.851112 0.041458 BFGS: 736 16:12:31 -40.851152 0.037709 BFGS: 737 16:12:31 -40.851202 0.033519 BFGS: 738 16:12:31 -40.851270 0.029223 BFGS: 739 16:12:31 -40.851369 0.025127 BFGS: 740 16:12:31 -40.851530 0.024051 BFGS: 741 16:12:31 -40.851845 0.035953 BFGS: 742 16:12:31 -40.852105 0.034519 BFGS: 743 16:12:31 -40.852327 0.055412 BFGS: 744 16:12:31 -40.852581 0.054510 BFGS: 745 16:12:31 -40.852770 0.064242 BFGS: 746 16:12:31 -40.852944 0.063659 BFGS: 747 16:12:31 -40.853102 0.064971 BFGS: 748 16:12:31 -40.853258 0.063028 BFGS: 749 16:12:31 -40.853409 0.061691 BFGS: 750 16:12:31 -40.853560 0.060031 BFGS: 751 16:12:31 -40.853707 0.059053 BFGS: 752 16:12:31 -40.853856 0.056591 BFGS: 753 16:12:31 -40.854001 0.055778 BFGS: 754 16:12:31 -40.854149 0.051750 BFGS: 755 16:12:31 -40.854289 0.053841 BFGS: 756 16:12:31 -40.854438 0.046713 BFGS: 757 16:12:31 -40.854576 0.052453 BFGS: 758 16:12:31 -40.854719 0.044854 BFGS: 759 16:12:31 -40.854860 0.053824 BFGS: 760 16:12:31 -40.855000 0.048368 BFGS: 761 16:12:31 -40.855146 0.050460 BFGS: 762 16:12:31 -40.855293 0.047776 BFGS: 763 16:12:31 -40.855449 0.046048 BFGS: 764 16:12:31 -40.855610 0.045395 BFGS: 765 16:12:31 -40.855785 0.037780 BFGS: 766 16:12:31 -40.855948 0.053725 BFGS: 767 16:12:31 -40.856143 0.040495 BFGS: 768 16:12:31 -40.856331 0.057929 BFGS: 769 16:12:31 -40.856576 0.039651 BFGS: 770 16:12:31 -40.856805 0.070407 BFGS: 771 16:12:31 -40.857008 0.052753 BFGS: 772 16:12:31 -40.857129 0.028146 BFGS: 773 16:12:31 -40.857140 0.041579 BFGS: 774 16:12:31 -40.857167 0.012134 BFGS: 775 16:12:32 -40.857193 0.012233 BFGS: 776 16:12:32 -40.857225 0.017322 BFGS: 777 16:12:32 -40.857250 0.016247 BFGS: 778 16:12:32 -40.857256 0.007612 BFGS: 779 16:12:32 -40.857265 0.003693 BFGS: 780 16:12:32 -40.857272 0.016143 BFGS: 781 16:12:32 -40.857278 0.002794 BFGS: 782 16:12:32 -40.857282 0.001310 BFGS: 783 16:12:32 -40.857287 0.003666 BFGS: 784 16:12:32 -40.857290 0.003635 BFGS: 785 16:12:32 -40.857296 0.002725 BFGS: 786 16:12:32 -40.857299 0.005291 BFGS: 787 16:12:32 -40.857301 0.011896 BFGS: 788 16:12:32 -40.857303 0.004403 BFGS: 789 16:12:32 -40.857305 0.004413 BFGS: 790 16:12:32 -40.857306 0.004584 BFGS: 791 16:12:32 -40.857316 0.016052 BFGS: 792 16:12:32 -40.857326 0.011302 BFGS: 793 16:12:32 -40.857333 0.007083 BFGS: 794 16:12:32 -40.857332 0.012433 BFGS: 795 16:12:32 -40.857337 0.005070 BFGS: 796 16:12:32 -40.857337 0.004300 BFGS: 797 16:12:32 -40.857338 0.002307 BFGS: 798 16:12:32 -40.857338 0.002169 BFGS: 799 16:12:32 -40.857339 0.002985 BFGS: 800 16:12:32 -40.857340 0.003554 BFGS: 801 16:12:32 -40.857341 0.002355 BFGS: 802 16:12:32 -40.857341 0.000621 BFGS: 803 16:12:32 -40.857342 0.000732 BFGS: 804 16:12:32 -40.857342 0.000468 BFGS: 805 16:12:32 -40.857342 0.000220 BFGS: 806 16:12:32 -40.857342 0.000095 BFGS: 807 16:12:32 -40.857342 0.000047 BFGS: 808 16:12:32 -40.857342 0.000021 BFGS: 809 16:12:32 -40.857342 0.000007 BFGS: 810 16:12:32 -40.857342 0.000002 BFGS: 811 16:12:32 -40.857342 0.000001 BFGS: 812 16:12:32 -40.857342 0.000000 BFGS: 813 16:12:32 -40.857342 0.000000 BFGS: 814 16:12:32 -40.857342 0.000000 BFGS: 815 16:12:32 -40.857342 0.000000 Minimization converged after 815 steps. Maximum force component: 3.858471146159646e-09 eV/Angstrom Maximum stress component: 3.052724411649639e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.65248352 0.54142066 0.78303905] [0.84751648 0.45857934 0.28303905] [0.34751648 0.04142066 0.71696095] [0.15248352 0.95857934 0.21696095] [0.34751648 0.45857934 0.21696095] [0.15248352 0.54142066 0.71696095] [0.65248352 0.95857934 0.28303905] [0.84751648 0.04142066 0.78303905] [0.68010057 0.63303617 0.88443074] [0.81989943 0.36696383 0.38443074] [0.31989943 0.13303617 0.61556926] [0.18010057 0.86696383 0.11556926] [0.31989943 0.36696383 0.11556926] [0.18010057 0.63303617 0.61556926] [0.68010057 0.86696383 0.38443074] [0.81989943 0.13303617 0.88443074] [0.57429933 0.72324374 0.89689935] [0.92570067 0.27675626 0.39689935] [0.42570067 0.22324374 0.60310065] [0.07429933 0.77675626 0.10310065] [0.42570067 0.27675626 0.10310065] [0.07429933 0.72324374 0.60310065] [0.57429933 0.77675626 0.39689935] [0.92570067 0.22324374 0.89689935]] cellpar = Cell([[8.835760404214616, 5.194493183074672e-35, 0.0], [-2.11980666871536e-35, 10.44233472986304, 0.0], [0.0, 0.0, 8.814032240232567]]) forces = [[-1.29835229e-10 -8.77142320e-10 -7.91908304e-10] [ 1.29835229e-10 8.77142320e-10 -7.91908304e-10] [ 1.29835229e-10 -8.77142320e-10 7.91908304e-10] [-1.29835229e-10 8.77142320e-10 7.91908304e-10] [ 1.29835229e-10 8.77142320e-10 7.91908304e-10] [-1.29835229e-10 -8.77142320e-10 7.91908304e-10] [-1.29835229e-10 8.77142320e-10 -7.91908304e-10] [ 1.29835229e-10 -8.77142320e-10 -7.91908304e-10] [-3.03223692e-09 3.85847115e-09 1.04845023e-09] [ 3.03223692e-09 -3.85847115e-09 1.04845023e-09] [ 3.03223692e-09 3.85847115e-09 -1.04845023e-09] [-3.03223692e-09 -3.85847115e-09 -1.04845023e-09] [ 3.03223692e-09 -3.85847115e-09 -1.04845023e-09] [-3.03223692e-09 3.85847115e-09 -1.04845023e-09] [-3.03223692e-09 -3.85847115e-09 1.04845023e-09] [ 3.03223692e-09 3.85847115e-09 1.04845023e-09] [ 3.14203907e-09 -2.94122308e-09 -1.67455890e-10] [-3.14203907e-09 2.94122308e-09 -1.67455890e-10] [-3.14203907e-09 -2.94122308e-09 1.67455890e-10] [ 3.14203907e-09 2.94122308e-09 1.67455890e-10] [-3.14203907e-09 2.94122308e-09 1.67455890e-10] [ 3.14203907e-09 -2.94122308e-09 1.67455890e-10] [ 3.14203907e-09 2.94122308e-09 -1.67455890e-10] [-3.14203907e-09 -2.94122308e-09 -1.67455890e-10]] stress = [ 3.05272441e-11 2.06540374e-11 -4.04651977e-12 0.00000000e+00 0.00000000e+00 -3.41994313e-32] energy per atom = -1.5937466589326321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0