element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 14:56:54 -41.812301 1.110052 BFGS: 1 14:56:54 -41.882816 0.561571 BFGS: 2 14:56:54 -41.944533 0.348178 BFGS: 3 14:56:54 -41.966090 0.284997 BFGS: 4 14:56:55 -41.982572 0.243985 BFGS: 5 14:56:55 -41.987567 0.217604 BFGS: 6 14:56:55 -41.996344 0.225783 BFGS: 7 14:56:55 -42.008730 0.298674 BFGS: 8 14:56:55 -42.029985 0.396920 BFGS: 9 14:56:55 -42.052795 0.423357 BFGS: 10 14:56:55 -42.076238 0.393675 BFGS: 11 14:56:55 -42.098541 0.371727 BFGS: 12 14:56:55 -42.119160 0.365808 BFGS: 13 14:56:55 -42.138070 0.360520 BFGS: 14 14:56:55 -42.155455 0.353570 BFGS: 15 14:56:55 -42.171370 0.343500 BFGS: 16 14:56:55 -42.185870 0.329093 BFGS: 17 14:56:55 -42.198951 0.310046 BFGS: 18 14:56:55 -42.210623 0.286670 BFGS: 19 14:56:55 -42.220765 0.259827 BFGS: 20 14:56:55 -42.229802 0.231910 BFGS: 21 14:56:55 -42.237743 0.206344 BFGS: 22 14:56:55 -42.244793 0.224451 BFGS: 23 14:56:55 -42.251305 0.243852 BFGS: 24 14:56:55 -42.257737 0.260659 BFGS: 25 14:56:56 -42.264698 0.270950 BFGS: 26 14:56:56 -42.272913 0.268994 BFGS: 27 14:56:56 -42.283249 0.269224 BFGS: 28 14:56:56 -42.296865 0.307253 BFGS: 29 14:56:56 -42.315484 0.332908 BFGS: 30 14:56:56 -42.332163 0.360966 BFGS: 31 14:56:56 -42.347175 0.304287 BFGS: 32 14:56:56 -42.366112 0.212116 BFGS: 33 14:56:56 -42.375698 0.122578 BFGS: 34 14:56:56 -42.383199 0.189662 BFGS: 35 14:56:56 -42.388397 0.170862 BFGS: 36 14:56:56 -42.392637 0.171774 BFGS: 37 14:56:56 -42.396974 0.193435 BFGS: 38 14:56:56 -42.401656 0.198409 BFGS: 39 14:56:56 -42.407106 0.207435 BFGS: 40 14:56:56 -42.413433 0.205809 BFGS: 41 14:56:56 -42.421046 0.204485 BFGS: 42 14:56:56 -42.429852 0.183862 BFGS: 43 14:56:56 -42.440027 0.164134 BFGS: 44 14:56:56 -42.450889 0.122238 BFGS: 45 14:56:56 -42.456191 0.146819 BFGS: 46 14:56:56 -42.458839 0.119730 BFGS: 47 14:56:56 -42.461113 0.096236 BFGS: 48 14:56:56 -42.462575 0.087128 BFGS: 49 14:56:56 -42.467138 0.098352 BFGS: 50 14:56:57 -42.472410 0.185979 BFGS: 51 14:56:57 -42.478973 0.229865 BFGS: 52 14:56:57 -42.483006 0.221642 BFGS: 53 14:56:57 -42.486199 0.172134 BFGS: 54 14:56:57 -42.488462 0.110892 BFGS: 55 14:56:57 -42.489526 0.041130 BFGS: 56 14:56:57 -42.489863 0.040556 BFGS: 57 14:56:57 -42.490482 0.061208 BFGS: 58 14:56:57 -42.490915 0.041776 BFGS: 59 14:56:57 -42.491504 0.080717 BFGS: 60 14:56:57 -42.492259 0.077170 BFGS: 61 14:56:57 -42.493565 0.096646 BFGS: 62 14:56:57 -42.494899 0.080176 BFGS: 63 14:56:57 -42.496056 0.059992 BFGS: 64 14:56:57 -42.496397 0.040906 BFGS: 65 14:56:57 -42.496576 0.036774 BFGS: 66 14:56:57 -42.496867 0.037375 BFGS: 67 14:56:57 -42.497439 0.036798 BFGS: 68 14:56:57 -42.498325 0.045125 BFGS: 69 14:56:57 -42.498914 0.038873 BFGS: 70 14:56:57 -42.499190 0.033087 BFGS: 71 14:56:57 -42.499318 0.018774 BFGS: 72 14:56:57 -42.499420 0.023362 BFGS: 73 14:56:57 -42.499600 0.038854 BFGS: 74 14:56:57 -42.499920 0.054644 BFGS: 75 14:56:57 -42.500461 0.071482 BFGS: 76 14:56:57 -42.501123 0.070009 BFGS: 77 14:56:57 -42.501663 0.047866 BFGS: 78 14:56:57 -42.501889 0.028468 BFGS: 79 14:56:58 -42.501990 0.026806 BFGS: 80 14:56:58 -42.502178 0.037541 BFGS: 81 14:56:58 -42.502648 0.056114 BFGS: 82 14:56:58 -42.503895 0.091503 BFGS: 83 14:56:58 -42.506138 0.121530 BFGS: 84 14:56:58 -42.508308 0.137225 BFGS: 85 14:56:58 -42.510559 0.144155 BFGS: 86 14:56:58 -42.512864 0.145984 BFGS: 87 14:56:58 -42.515196 0.144490 BFGS: 88 14:56:58 -42.517517 0.141101 BFGS: 89 14:56:58 -42.519807 0.136655 BFGS: 90 14:56:58 -42.522046 0.132065 BFGS: 91 14:56:58 -42.524239 0.127194 BFGS: 92 14:56:58 -42.526383 0.122813 BFGS: 93 14:56:58 -42.528499 0.117785 BFGS: 94 14:56:58 -42.530563 0.114836 BFGS: 95 14:56:58 -42.532652 0.107331 BFGS: 96 14:56:58 -42.534606 0.111818 BFGS: 97 14:56:58 -42.536777 0.088250 BFGS: 98 14:56:58 -42.538555 0.106886 BFGS: 99 14:56:59 -42.540591 0.093156 BFGS: 100 14:56:59 -42.542528 0.095375 BFGS: 101 14:56:59 -42.544433 0.077911 BFGS: 102 14:56:59 -42.546023 0.083760 BFGS: 103 14:56:59 -42.547401 0.090167 BFGS: 104 14:56:59 -42.548605 0.055129 BFGS: 105 14:56:59 -42.549498 0.072032 BFGS: 106 14:56:59 -42.550367 0.044733 BFGS: 107 14:56:59 -42.550765 0.049787 BFGS: 108 14:56:59 -42.551496 0.045842 BFGS: 109 14:56:59 -42.552052 0.073558 BFGS: 110 14:56:59 -42.553025 0.063202 BFGS: 111 14:56:59 -42.553829 0.131525 BFGS: 112 14:56:59 -42.554671 0.076968 BFGS: 113 14:56:59 -42.555304 0.040999 BFGS: 114 14:56:59 -42.555565 0.046471 BFGS: 115 14:56:59 -42.556012 0.028350 BFGS: 116 14:56:59 -42.556208 0.022432 BFGS: 117 14:56:59 -42.556318 0.020106 BFGS: 118 14:56:59 -42.556374 0.014987 BFGS: 119 14:56:59 -42.556430 0.020526 BFGS: 120 14:56:59 -42.556519 0.027285 BFGS: 121 14:57:00 -42.556650 0.029267 BFGS: 122 14:57:00 -42.556808 0.034254 BFGS: 123 14:57:00 -42.556968 0.035990 BFGS: 124 14:57:00 -42.557119 0.045313 BFGS: 125 14:57:00 -42.557273 0.042175 BFGS: 126 14:57:00 -42.557401 0.026378 BFGS: 127 14:57:00 -42.557464 0.009966 BFGS: 128 14:57:00 -42.557487 0.007327 BFGS: 129 14:57:00 -42.557500 0.006201 BFGS: 130 14:57:00 -42.557513 0.006371 BFGS: 131 14:57:00 -42.557525 0.006439 BFGS: 132 14:57:00 -42.557536 0.008718 BFGS: 133 14:57:00 -42.557548 0.010055 BFGS: 134 14:57:00 -42.557565 0.009646 BFGS: 135 14:57:00 -42.557595 0.012402 BFGS: 136 14:57:00 -42.557651 0.019110 BFGS: 137 14:57:00 -42.557764 0.029964 BFGS: 138 14:57:00 -42.558010 0.047407 BFGS: 139 14:57:00 -42.558352 0.060409 BFGS: 140 14:57:01 -42.558751 0.068721 BFGS: 141 14:57:01 -42.559187 0.073974 BFGS: 142 14:57:01 -42.559648 0.077200 BFGS: 143 14:57:01 -42.560124 0.078937 BFGS: 144 14:57:01 -42.560608 0.079534 BFGS: 145 14:57:01 -42.561096 0.079199 BFGS: 146 14:57:01 -42.561582 0.078069 BFGS: 147 14:57:01 -42.562062 0.076219 BFGS: 148 14:57:01 -42.562534 0.073686 BFGS: 149 14:57:01 -42.562993 0.070476 BFGS: 150 14:57:01 -42.563436 0.066557 BFGS: 151 14:57:01 -42.563856 0.061882 BFGS: 152 14:57:01 -42.564250 0.056334 BFGS: 153 14:57:01 -42.564609 0.049828 BFGS: 154 14:57:01 -42.564927 0.041936 BFGS: 155 14:57:01 -42.565184 0.033010 BFGS: 156 14:57:01 -42.565370 0.020059 BFGS: 157 14:57:01 -42.565379 0.016773 BFGS: 158 14:57:01 -42.565439 0.025160 BFGS: 159 14:57:02 -42.565484 0.011082 BFGS: 160 14:57:02 -42.565498 0.007285 BFGS: 161 14:57:02 -42.565523 0.006055 BFGS: 162 14:57:02 -42.565525 0.006784 BFGS: 163 14:57:02 -42.565530 0.002609 BFGS: 164 14:57:02 -42.565532 0.002701 BFGS: 165 14:57:02 -42.565533 0.003150 BFGS: 166 14:57:02 -42.565535 0.004424 BFGS: 167 14:57:02 -42.565538 0.006598 BFGS: 168 14:57:02 -42.565543 0.008791 BFGS: 169 14:57:02 -42.565553 0.013930 BFGS: 170 14:57:02 -42.565576 0.016805 BFGS: 171 14:57:02 -42.565621 0.021338 BFGS: 172 14:57:02 -42.565700 0.018818 BFGS: 173 14:57:02 -42.565798 0.015975 BFGS: 174 14:57:02 -42.565879 0.012752 BFGS: 175 14:57:02 -42.565908 0.011605 BFGS: 176 14:57:02 -42.565923 0.011074 BFGS: 177 14:57:02 -42.565919 0.007329 BFGS: 178 14:57:02 -42.565929 0.006310 BFGS: 179 14:57:02 -42.565942 0.008551 BFGS: 180 14:57:02 -42.565973 0.012671 BFGS: 181 14:57:02 -42.566044 0.022178 BFGS: 182 14:57:02 -42.566186 0.033179 BFGS: 183 14:57:02 -42.566309 0.038083 BFGS: 184 14:57:02 -42.566432 0.041296 BFGS: 185 14:57:02 -42.566675 0.044515 BFGS: 186 14:57:02 -42.566903 0.045751 BFGS: 187 14:57:02 -42.567176 0.043557 BFGS: 188 14:57:02 -42.567496 0.039978 BFGS: 189 14:57:02 -42.567868 0.035420 BFGS: 190 14:57:02 -42.568292 0.032465 BFGS: 191 14:57:02 -42.568756 0.036576 BFGS: 192 14:57:02 -42.569222 0.045236 BFGS: 193 14:57:03 -42.569694 0.052876 BFGS: 194 14:57:03 -42.570177 0.059787 BFGS: 195 14:57:03 -42.570678 0.066008 BFGS: 196 14:57:03 -42.571204 0.071424 BFGS: 197 14:57:03 -42.571765 0.075996 BFGS: 198 14:57:03 -42.572367 0.083450 BFGS: 199 14:57:03 -42.573018 0.094449 BFGS: 200 14:57:03 -42.573719 0.104835 BFGS: 201 14:57:03 -42.574473 0.114601 BFGS: 202 14:57:03 -42.575276 0.123412 BFGS: 203 14:57:03 -42.576100 0.136570 BFGS: 204 14:57:03 -42.576932 0.149802 BFGS: 205 14:57:03 -42.577753 0.164969 BFGS: 206 14:57:03 -42.578559 0.191994 BFGS: 207 14:57:03 -42.579059 0.205036 BFGS: 208 14:57:03 -42.579524 0.151086 BFGS: 209 14:57:03 -42.580320 0.158861 BFGS: 210 14:57:03 -42.581067 0.170026 BFGS: 211 14:57:03 -42.581598 0.177512 BFGS: 212 14:57:03 -42.582022 0.182661 BFGS: 213 14:57:03 -42.582381 0.185246 BFGS: 214 14:57:04 -42.582689 0.186507 BFGS: 215 14:57:04 -42.582960 0.185893 BFGS: 216 14:57:04 -42.583202 0.184514 BFGS: 217 14:57:04 -42.583428 0.181238 BFGS: 218 14:57:04 -42.583645 0.177741 BFGS: 219 14:57:04 -42.583866 0.171809 BFGS: 220 14:57:04 -42.584093 0.166733 BFGS: 221 14:57:04 -42.584311 0.163923 BFGS: 222 14:57:04 -42.584519 0.161530 BFGS: 223 14:57:04 -42.584680 0.156344 BFGS: 224 14:57:04 -42.584993 0.156856 BFGS: 225 14:57:04 -42.585300 0.157786 BFGS: 226 14:57:04 -42.585784 0.152843 BFGS: 227 14:57:04 -42.586560 0.145845 BFGS: 228 14:57:04 -42.587491 0.138127 BFGS: 229 14:57:04 -42.588165 0.136295 BFGS: 230 14:57:04 -42.589639 0.132522 BFGS: 231 14:57:04 -42.591641 0.133300 BFGS: 232 14:57:04 -42.593236 0.186786 BFGS: 233 14:57:04 -42.595346 0.215530 BFGS: 234 14:57:04 -42.598140 0.204588 BFGS: 235 14:57:04 -42.600692 0.202509 BFGS: 236 14:57:04 -42.602830 0.211280 BFGS: 237 14:57:04 -42.605801 0.200895 BFGS: 238 14:57:04 -42.608415 0.197518 BFGS: 239 14:57:04 -42.611009 0.200649 BFGS: 240 14:57:04 -42.612651 0.229300 BFGS: 241 14:57:04 -42.615466 0.224377 BFGS: 242 14:57:04 -42.617885 0.247507 BFGS: 243 14:57:04 -42.621033 0.253108 BFGS: 244 14:57:04 -42.623576 0.271961 BFGS: 245 14:57:04 -42.626536 0.277575 BFGS: 246 14:57:04 -42.629032 0.284136 BFGS: 247 14:57:04 -42.631857 0.286537 BFGS: 248 14:57:05 -42.633959 0.262184 BFGS: 249 14:57:05 -42.636508 0.290569 BFGS: 250 14:57:05 -42.638426 0.214813 BFGS: 251 14:57:05 -42.640243 0.222987 BFGS: 252 14:57:05 -42.642839 0.123239 BFGS: 253 14:57:05 -42.644685 0.113029 BFGS: 254 14:57:05 -42.646635 0.103283 BFGS: 255 14:57:05 -42.649482 0.126443 BFGS: 256 14:57:05 -42.651407 0.098539 BFGS: 257 14:57:05 -42.654469 0.121606 BFGS: 258 14:57:05 -42.656889 0.049833 BFGS: 259 14:57:05 -42.659295 0.059068 BFGS: 260 14:57:05 -42.660263 0.055869 BFGS: 261 14:57:05 -42.660688 0.048662 BFGS: 262 14:57:05 -42.660953 0.040939 BFGS: 263 14:57:05 -42.661268 0.023524 BFGS: 264 14:57:05 -42.661419 0.036607 BFGS: 265 14:57:05 -42.661596 0.038024 BFGS: 266 14:57:05 -42.661870 0.029905 BFGS: 267 14:57:05 -42.661956 0.051382 BFGS: 268 14:57:05 -42.662203 0.029513 BFGS: 269 14:57:05 -42.662271 0.025006 BFGS: 270 14:57:05 -42.662418 0.019623 BFGS: 271 14:57:05 -42.662605 0.023770 BFGS: 272 14:57:05 -42.663062 0.040480 BFGS: 273 14:57:05 -42.663810 0.062300 BFGS: 274 14:57:05 -42.664863 0.078441 BFGS: 275 14:57:05 -42.665942 0.085895 BFGS: 276 14:57:05 -42.667032 0.091013 BFGS: 277 14:57:05 -42.668051 0.096488 BFGS: 278 14:57:05 -42.668947 0.103403 BFGS: 279 14:57:05 -42.669732 0.111163 BFGS: 280 14:57:05 -42.670443 0.119224 BFGS: 281 14:57:05 -42.671121 0.126598 BFGS: 282 14:57:05 -42.671803 0.133154 BFGS: 283 14:57:05 -42.672507 0.138456 BFGS: 284 14:57:06 -42.673245 0.142872 BFGS: 285 14:57:06 -42.674012 0.146017 BFGS: 286 14:57:06 -42.674804 0.148345 BFGS: 287 14:57:06 -42.675623 0.149289 BFGS: 288 14:57:06 -42.676465 0.149709 BFGS: 289 14:57:06 -42.677332 0.148075 BFGS: 290 14:57:06 -42.678219 0.147021 BFGS: 291 14:57:06 -42.679127 0.141230 BFGS: 292 14:57:06 -42.680039 0.141001 BFGS: 293 14:57:06 -42.680951 0.130166 BFGS: 294 14:57:06 -42.681857 0.127033 BFGS: 295 14:57:06 -42.682748 0.117670 BFGS: 296 14:57:06 -42.683619 0.111043 BFGS: 297 14:57:06 -42.684455 0.102455 BFGS: 298 14:57:06 -42.685249 0.095295 BFGS: 299 14:57:06 -42.685996 0.089529 BFGS: 300 14:57:06 -42.686701 0.089762 BFGS: 301 14:57:06 -42.687377 0.084126 BFGS: 302 14:57:06 -42.687997 0.082091 BFGS: 303 14:57:06 -42.688570 0.078933 BFGS: 304 14:57:06 -42.689101 0.076048 BFGS: 305 14:57:06 -42.689600 0.073130 BFGS: 306 14:57:06 -42.690068 0.069753 BFGS: 307 14:57:06 -42.690523 0.066866 BFGS: 308 14:57:06 -42.690951 0.062913 BFGS: 309 14:57:06 -42.691390 0.060000 BFGS: 310 14:57:06 -42.691812 0.056090 BFGS: 311 14:57:06 -42.692222 0.051736 BFGS: 312 14:57:06 -42.692747 0.052069 BFGS: 313 14:57:06 -42.693272 0.056512 BFGS: 314 14:57:06 -42.693854 0.061323 BFGS: 315 14:57:06 -42.694476 0.060008 BFGS: 316 14:57:06 -42.695169 0.070100 BFGS: 317 14:57:06 -42.695851 0.080792 BFGS: 318 14:57:07 -42.696509 0.094314 BFGS: 319 14:57:07 -42.697128 0.111456 BFGS: 320 14:57:07 -42.697758 0.130072 BFGS: 321 14:57:07 -42.698537 0.136081 BFGS: 322 14:57:07 -42.699499 0.131748 BFGS: 323 14:57:07 -42.700500 0.103105 BFGS: 324 14:57:07 -42.701555 0.071796 BFGS: 325 14:57:07 -42.702360 0.054115 BFGS: 326 14:57:07 -42.702853 0.085000 BFGS: 327 14:57:07 -42.703052 0.104003 BFGS: 328 14:57:07 -42.703506 0.102594 BFGS: 329 14:57:07 -42.704384 0.096747 BFGS: 330 14:57:07 -42.704826 0.127769 BFGS: 331 14:57:07 -42.705189 0.136641 BFGS: 332 14:57:07 -42.705636 0.131782 BFGS: 333 14:57:07 -42.706176 0.135663 BFGS: 334 14:57:07 -42.706921 0.112968 BFGS: 335 14:57:07 -42.706479 0.066079 BFGS: 336 14:57:07 -42.707829 0.147572 BFGS: 337 14:57:07 -42.708108 0.115874 BFGS: 338 14:57:07 -42.708556 0.108316 BFGS: 339 14:57:07 -42.709699 0.099992 BFGS: 340 14:57:07 -42.710537 0.106218 BFGS: 341 14:57:07 -42.711407 0.117689 BFGS: 342 14:57:07 -42.712333 0.124797 BFGS: 343 14:57:07 -42.713251 0.129542 BFGS: 344 14:57:07 -42.713989 0.126004 BFGS: 345 14:57:07 -42.714282 0.182693 BFGS: 346 14:57:07 -42.714887 0.135277 BFGS: 347 14:57:07 -42.715332 0.120951 BFGS: 348 14:57:08 -42.715904 0.094770 BFGS: 349 14:57:08 -42.716286 0.062694 BFGS: 350 14:57:08 -42.716674 0.094100 BFGS: 351 14:57:08 -42.717083 0.105296 BFGS: 352 14:57:08 -42.717418 0.096556 BFGS: 353 14:57:08 -42.717742 0.062332 BFGS: 354 14:57:08 -42.717941 0.046307 BFGS: 355 14:57:08 -42.718240 0.049633 BFGS: 356 14:57:08 -42.718220 0.084126 BFGS: 357 14:57:08 -42.718564 0.040988 BFGS: 358 14:57:08 -42.718671 0.049869 BFGS: 359 14:57:08 -42.718866 0.074361 BFGS: 360 14:57:08 -42.718911 0.072900 BFGS: 361 14:57:08 -42.718976 0.063307 BFGS: 362 14:57:08 -42.719010 0.056527 BFGS: 363 14:57:08 -42.719058 0.047662 BFGS: 364 14:57:08 -42.719093 0.045399 BFGS: 365 14:57:08 -42.719130 0.046360 BFGS: 366 14:57:08 -42.719152 0.049010 BFGS: 367 14:57:08 -42.719208 0.055924 BFGS: 368 14:57:08 -42.719274 0.061614 BFGS: 369 14:57:08 -42.719480 0.073053 BFGS: 370 14:57:08 -42.719862 0.084392 BFGS: 371 14:57:08 -42.720452 0.089122 BFGS: 372 14:57:08 -42.720994 0.083840 BFGS: 373 14:57:08 -42.721476 0.075087 BFGS: 374 14:57:08 -42.721865 0.063475 BFGS: 375 14:57:08 -42.722062 0.049980 BFGS: 376 14:57:08 -42.722082 0.047674 BFGS: 377 14:57:09 -42.722091 0.047423 BFGS: 378 14:57:09 -42.722095 0.048282 BFGS: 379 14:57:09 -42.722098 0.050486 BFGS: 380 14:57:09 -42.722099 0.051064 BFGS: 381 14:57:09 -42.722103 0.053094 BFGS: 382 14:57:09 -42.722104 0.053669 BFGS: 383 14:57:09 -42.722107 0.054923 BFGS: 384 14:57:09 -42.722110 0.055879 BFGS: 385 14:57:09 -42.722117 0.057224 BFGS: 386 14:57:09 -42.722133 0.058602 BFGS: 387 14:57:09 -42.722170 0.059820 BFGS: 388 14:57:09 -42.722255 0.059396 BFGS: 389 14:57:09 -42.722439 0.054091 BFGS: 390 14:57:09 -42.722752 0.048099 BFGS: 391 14:57:09 -42.723076 0.031344 BFGS: 392 14:57:09 -42.723219 0.014363 BFGS: 393 14:57:09 -42.723241 0.013567 BFGS: 394 14:57:09 -42.723245 0.013473 BFGS: 395 14:57:09 -42.723246 0.013222 BFGS: 396 14:57:09 -42.723246 0.013273 BFGS: 397 14:57:09 -42.723248 0.013352 BFGS: 398 14:57:09 -42.723252 0.013421 BFGS: 399 14:57:09 -42.723261 0.013516 BFGS: 400 14:57:09 -42.723285 0.016933 BFGS: 401 14:57:09 -42.723348 0.024638 BFGS: 402 14:57:09 -42.723507 0.036367 BFGS: 403 14:57:09 -42.723781 0.046522 BFGS: 404 14:57:10 -42.724118 0.052307 BFGS: 405 14:57:10 -42.724506 0.055157 BFGS: 406 14:57:10 -42.724932 0.056008 BFGS: 407 14:57:10 -42.725383 0.055432 BFGS: 408 14:57:10 -42.725850 0.053807 BFGS: 409 14:57:10 -42.726326 0.051354 BFGS: 410 14:57:10 -42.726804 0.048187 BFGS: 411 14:57:10 -42.727273 0.044370 BFGS: 412 14:57:10 -42.727726 0.039936 BFGS: 413 14:57:10 -42.728149 0.034897 BFGS: 414 14:57:10 -42.728531 0.030007 BFGS: 415 14:57:10 -42.728858 0.026679 BFGS: 416 14:57:10 -42.729110 0.022494 BFGS: 417 14:57:10 -42.729269 0.017103 BFGS: 418 14:57:10 -42.729309 0.011776 BFGS: 419 14:57:10 -42.729316 0.010804 BFGS: 420 14:57:10 -42.729332 0.014657 BFGS: 421 14:57:10 -42.729340 0.014174 BFGS: 422 14:57:10 -42.729348 0.015577 BFGS: 423 14:57:10 -42.729372 0.017479 BFGS: 424 14:57:10 -42.729439 0.018245 BFGS: 425 14:57:10 -42.729575 0.022994 BFGS: 426 14:57:10 -42.729825 0.014869 BFGS: 427 14:57:10 -42.730132 0.024832 BFGS: 428 14:57:11 -42.730278 0.009645 BFGS: 429 14:57:11 -42.730351 0.010044 BFGS: 430 14:57:11 -42.730377 0.002427 BFGS: 431 14:57:11 -42.730377 0.002514 BFGS: 432 14:57:11 -42.730378 0.000909 BFGS: 433 14:57:11 -42.730378 0.000153 BFGS: 434 14:57:11 -42.730378 0.000049 BFGS: 435 14:57:11 -42.730378 0.000030 BFGS: 436 14:57:11 -42.730378 0.000009 BFGS: 437 14:57:11 -42.730378 0.000004 BFGS: 438 14:57:11 -42.730378 0.000001 BFGS: 439 14:57:11 -42.730378 0.000000 BFGS: 440 14:57:11 -42.730378 0.000000 BFGS: 441 14:57:11 -42.730378 0.000000 BFGS: 442 14:57:11 -42.730378 0.000000 BFGS: 443 14:57:11 -42.730378 0.000000 Minimization converged after 443 steps. Maximum force component: 2.7117993998979668e-09 eV/Angstrom Maximum stress component: 1.0688298176970174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.36952632 0.00657434 0.45782558] [0.63047368 0.50657434 0.54217442] [0.89719565 0.24899465 0.93322659] [0.10280435 0.74899465 0.06677341] [0.33663297 0.39005808 0.3040052 ] [0.66336703 0.89005808 0.6959948 ] [0.79585106 0.12006129 0.23467836] [0.20414894 0.62006129 0.76532164] [0.9446319 0.11902002 0.08036722] [0.0553681 0.61902002 0.91963278] [0.51579816 0.36529162 0.48835296] [0.48420184 0.86529162 0.51164704]] cellpar = Cell([[4.190277111085399, 9.806385814650252e-18, 0.5638659962346534], [-5.526622148158433e-18, 5.893253923423967, -8.545859785724866e-17], [-1.3063906766695148, -5.5240163646762495e-17, 3.8516931226049556]]) forces = [[ 2.37776724e-09 -1.87221806e-09 1.41902360e-09] [-2.37776724e-09 -1.87221806e-09 -1.41902360e-09] [-6.14535190e-10 -7.48740696e-10 7.44298594e-10] [ 6.14535190e-10 -7.48740696e-10 -7.44298594e-10] [ 8.88461911e-11 5.04113023e-10 -1.10114519e-09] [-8.88461911e-11 5.04113023e-10 1.10114519e-09] [-2.10682442e-09 7.70210482e-10 3.71635821e-10] [ 2.10682442e-09 7.70210482e-10 -3.71635821e-10] [ 2.21727988e-09 1.16796513e-09 -6.41393252e-10] [-2.21727988e-09 1.16796513e-09 6.41393252e-10] [ 2.71179940e-09 1.78665987e-10 2.55691791e-09] [-2.71179940e-09 1.78665987e-10 -2.55691791e-09]] stress = [ 2.11079046e-11 1.06882982e-10 1.42015967e-11 -2.07265932e-27 1.72699379e-11 -2.66722369e-27] energy per atom = -3.525170964260845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0