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 13:57:58 -41.812301 1.110052 BFGS: 1 13:57:58 -41.882816 0.561571 BFGS: 2 13:57:58 -41.944533 0.348178 BFGS: 3 13:57:58 -41.966090 0.284997 BFGS: 4 13:57:58 -41.982572 0.243985 BFGS: 5 13:57:59 -41.987567 0.217604 BFGS: 6 13:57:59 -41.996344 0.225783 BFGS: 7 13:57:59 -42.008730 0.298674 BFGS: 8 13:57:59 -42.029985 0.396920 BFGS: 9 13:57:59 -42.052795 0.423357 BFGS: 10 13:57:59 -42.076238 0.393675 BFGS: 11 13:57:59 -42.098541 0.371727 BFGS: 12 13:57:59 -42.119160 0.365808 BFGS: 13 13:57:59 -42.138070 0.360520 BFGS: 14 13:57:59 -42.155455 0.353570 BFGS: 15 13:57:59 -42.171370 0.343500 BFGS: 16 13:57:59 -42.185870 0.329093 BFGS: 17 13:57:59 -42.198951 0.310046 BFGS: 18 13:57:59 -42.210623 0.286670 BFGS: 19 13:57:59 -42.220765 0.259827 BFGS: 20 13:57:59 -42.229802 0.231910 BFGS: 21 13:57:59 -42.237743 0.206344 BFGS: 22 13:57:59 -42.244793 0.224451 BFGS: 23 13:57:59 -42.251305 0.243852 BFGS: 24 13:57:59 -42.257737 0.260659 BFGS: 25 13:57:59 -42.264698 0.270950 BFGS: 26 13:57:59 -42.272913 0.268994 BFGS: 27 13:57:59 -42.283249 0.269224 BFGS: 28 13:57:59 -42.296865 0.307253 BFGS: 29 13:57:59 -42.315484 0.332908 BFGS: 30 13:57:59 -42.332163 0.360966 BFGS: 31 13:57:59 -42.347175 0.304287 BFGS: 32 13:57:59 -42.366112 0.212116 BFGS: 33 13:57:59 -42.375698 0.122578 BFGS: 34 13:57:59 -42.383199 0.189662 BFGS: 35 13:57:59 -42.388397 0.170862 BFGS: 36 13:57:59 -42.392637 0.171774 BFGS: 37 13:57:59 -42.396974 0.193435 BFGS: 38 13:58:00 -42.401656 0.198409 BFGS: 39 13:58:00 -42.407106 0.207435 BFGS: 40 13:58:00 -42.413433 0.205809 BFGS: 41 13:58:00 -42.421046 0.204485 BFGS: 42 13:58:00 -42.429852 0.183862 BFGS: 43 13:58:00 -42.440027 0.164134 BFGS: 44 13:58:00 -42.450889 0.122238 BFGS: 45 13:58:00 -42.456191 0.146819 BFGS: 46 13:58:00 -42.458839 0.119730 BFGS: 47 13:58:00 -42.461113 0.096236 BFGS: 48 13:58:00 -42.462575 0.087128 BFGS: 49 13:58:00 -42.467138 0.098352 BFGS: 50 13:58:00 -42.472410 0.185979 BFGS: 51 13:58:00 -42.478973 0.229865 BFGS: 52 13:58:00 -42.483006 0.221642 BFGS: 53 13:58:00 -42.486199 0.172134 BFGS: 54 13:58:00 -42.488462 0.110892 BFGS: 55 13:58:00 -42.489526 0.041130 BFGS: 56 13:58:00 -42.489863 0.040556 BFGS: 57 13:58:00 -42.490482 0.061208 BFGS: 58 13:58:00 -42.490915 0.041776 BFGS: 59 13:58:00 -42.491504 0.080717 BFGS: 60 13:58:00 -42.492259 0.077170 BFGS: 61 13:58:00 -42.493565 0.096646 BFGS: 62 13:58:00 -42.494899 0.080176 BFGS: 63 13:58:00 -42.496056 0.059992 BFGS: 64 13:58:00 -42.496397 0.040906 BFGS: 65 13:58:00 -42.496576 0.036774 BFGS: 66 13:58:00 -42.496867 0.037375 BFGS: 67 13:58:00 -42.497439 0.036798 BFGS: 68 13:58:00 -42.498325 0.045125 BFGS: 69 13:58:00 -42.498914 0.038873 BFGS: 70 13:58:00 -42.499190 0.033087 BFGS: 71 13:58:00 -42.499318 0.018774 BFGS: 72 13:58:00 -42.499420 0.023362 BFGS: 73 13:58:01 -42.499600 0.038854 BFGS: 74 13:58:01 -42.499920 0.054644 BFGS: 75 13:58:01 -42.500461 0.071482 BFGS: 76 13:58:01 -42.501123 0.070009 BFGS: 77 13:58:01 -42.501663 0.047866 BFGS: 78 13:58:01 -42.501889 0.028468 BFGS: 79 13:58:01 -42.501990 0.026806 BFGS: 80 13:58:01 -42.502178 0.037541 BFGS: 81 13:58:01 -42.502648 0.056114 BFGS: 82 13:58:01 -42.503895 0.091503 BFGS: 83 13:58:01 -42.506138 0.121530 BFGS: 84 13:58:01 -42.508308 0.137225 BFGS: 85 13:58:01 -42.510559 0.144155 BFGS: 86 13:58:01 -42.512864 0.145984 BFGS: 87 13:58:01 -42.515196 0.144490 BFGS: 88 13:58:01 -42.517517 0.141101 BFGS: 89 13:58:01 -42.519807 0.136655 BFGS: 90 13:58:01 -42.522046 0.132065 BFGS: 91 13:58:01 -42.524239 0.127194 BFGS: 92 13:58:01 -42.526383 0.122813 BFGS: 93 13:58:01 -42.528499 0.117786 BFGS: 94 13:58:01 -42.530563 0.114837 BFGS: 95 13:58:01 -42.532652 0.107331 BFGS: 96 13:58:01 -42.534606 0.111818 BFGS: 97 13:58:01 -42.536777 0.088250 BFGS: 98 13:58:01 -42.538555 0.106886 BFGS: 99 13:58:01 -42.540591 0.093156 BFGS: 100 13:58:01 -42.542528 0.095375 BFGS: 101 13:58:01 -42.544433 0.077911 BFGS: 102 13:58:01 -42.546023 0.083760 BFGS: 103 13:58:01 -42.547401 0.090165 BFGS: 104 13:58:01 -42.548605 0.055129 BFGS: 105 13:58:02 -42.549498 0.072032 BFGS: 106 13:58:02 -42.550367 0.044733 BFGS: 107 13:58:02 -42.550765 0.049787 BFGS: 108 13:58:02 -42.551496 0.045841 BFGS: 109 13:58:02 -42.552052 0.073559 BFGS: 110 13:58:02 -42.553025 0.063202 BFGS: 111 13:58:02 -42.553829 0.131525 BFGS: 112 13:58:02 -42.554671 0.076968 BFGS: 113 13:58:02 -42.555304 0.041000 BFGS: 114 13:58:02 -42.555565 0.046470 BFGS: 115 13:58:02 -42.556012 0.028350 BFGS: 116 13:58:02 -42.556208 0.022431 BFGS: 117 13:58:02 -42.556318 0.020106 BFGS: 118 13:58:02 -42.556374 0.014987 BFGS: 119 13:58:02 -42.556430 0.020527 BFGS: 120 13:58:02 -42.556519 0.027286 BFGS: 121 13:58:02 -42.556650 0.029268 BFGS: 122 13:58:02 -42.556808 0.034254 BFGS: 123 13:58:02 -42.556968 0.035990 BFGS: 124 13:58:02 -42.557119 0.045314 BFGS: 125 13:58:02 -42.557273 0.042175 BFGS: 126 13:58:02 -42.557401 0.026377 BFGS: 127 13:58:02 -42.557464 0.009966 BFGS: 128 13:58:02 -42.557487 0.007327 BFGS: 129 13:58:02 -42.557500 0.006201 BFGS: 130 13:58:02 -42.557513 0.006371 BFGS: 131 13:58:02 -42.557525 0.006439 BFGS: 132 13:58:02 -42.557536 0.008718 BFGS: 133 13:58:02 -42.557548 0.010055 BFGS: 134 13:58:02 -42.557565 0.009646 BFGS: 135 13:58:02 -42.557595 0.012402 BFGS: 136 13:58:02 -42.557651 0.019110 BFGS: 137 13:58:02 -42.557764 0.029964 BFGS: 138 13:58:02 -42.558010 0.047407 BFGS: 139 13:58:02 -42.558352 0.060409 BFGS: 140 13:58:02 -42.558751 0.068722 BFGS: 141 13:58:02 -42.559187 0.073975 BFGS: 142 13:58:02 -42.559648 0.077200 BFGS: 143 13:58:03 -42.560124 0.078937 BFGS: 144 13:58:03 -42.560608 0.079534 BFGS: 145 13:58:03 -42.561096 0.079199 BFGS: 146 13:58:03 -42.561582 0.078069 BFGS: 147 13:58:03 -42.562062 0.076219 BFGS: 148 13:58:03 -42.562534 0.073687 BFGS: 149 13:58:03 -42.562993 0.070476 BFGS: 150 13:58:03 -42.563436 0.066557 BFGS: 151 13:58:03 -42.563856 0.061882 BFGS: 152 13:58:03 -42.564250 0.056335 BFGS: 153 13:58:03 -42.564609 0.049828 BFGS: 154 13:58:03 -42.564927 0.041936 BFGS: 155 13:58:03 -42.565184 0.033011 BFGS: 156 13:58:03 -42.565370 0.020059 BFGS: 157 13:58:03 -42.565379 0.016777 BFGS: 158 13:58:03 -42.565439 0.025149 BFGS: 159 13:58:03 -42.565484 0.011083 BFGS: 160 13:58:03 -42.565498 0.007286 BFGS: 161 13:58:03 -42.565523 0.006056 BFGS: 162 13:58:03 -42.565525 0.006783 BFGS: 163 13:58:03 -42.565530 0.002609 BFGS: 164 13:58:03 -42.565532 0.002701 BFGS: 165 13:58:03 -42.565533 0.003150 BFGS: 166 13:58:03 -42.565535 0.004424 BFGS: 167 13:58:03 -42.565538 0.006598 BFGS: 168 13:58:03 -42.565543 0.008791 BFGS: 169 13:58:03 -42.565553 0.013930 BFGS: 170 13:58:03 -42.565576 0.016806 BFGS: 171 13:58:03 -42.565621 0.021338 BFGS: 172 13:58:03 -42.565700 0.018819 BFGS: 173 13:58:03 -42.565798 0.015974 BFGS: 174 13:58:03 -42.565879 0.012753 BFGS: 175 13:58:04 -42.565908 0.011603 BFGS: 176 13:58:04 -42.565923 0.011079 BFGS: 177 13:58:04 -42.565919 0.007327 BFGS: 178 13:58:04 -42.565929 0.006311 BFGS: 179 13:58:04 -42.565942 0.008550 BFGS: 180 13:58:04 -42.565973 0.012674 BFGS: 181 13:58:04 -42.566044 0.022188 BFGS: 182 13:58:04 -42.566186 0.033201 BFGS: 183 13:58:04 -42.566309 0.038109 BFGS: 184 13:58:04 -42.566432 0.041324 BFGS: 185 13:58:04 -42.566675 0.044535 BFGS: 186 13:58:04 -42.566903 0.045775 BFGS: 187 13:58:04 -42.567176 0.043593 BFGS: 188 13:58:04 -42.567496 0.040019 BFGS: 189 13:58:04 -42.567868 0.035436 BFGS: 190 13:58:04 -42.568291 0.032479 BFGS: 191 13:58:04 -42.568756 0.036594 BFGS: 192 13:58:04 -42.569221 0.045272 BFGS: 193 13:58:04 -42.569693 0.052958 BFGS: 194 13:58:04 -42.570176 0.059925 BFGS: 195 13:58:04 -42.570676 0.066216 BFGS: 196 13:58:04 -42.571200 0.071716 BFGS: 197 13:58:04 -42.571758 0.076383 BFGS: 198 13:58:04 -42.572357 0.084113 BFGS: 199 13:58:04 -42.573004 0.095249 BFGS: 200 13:58:04 -42.573701 0.105780 BFGS: 201 13:58:04 -42.574449 0.115712 BFGS: 202 13:58:04 -42.575245 0.124820 BFGS: 203 13:58:04 -42.576068 0.136708 BFGS: 204 13:58:04 -42.576890 0.151045 BFGS: 205 13:58:04 -42.577688 0.160828 BFGS: 206 13:58:04 -42.578540 0.168365 BFGS: 207 13:58:04 -42.579479 0.169792 BFGS: 208 13:58:04 -42.580539 0.166462 BFGS: 209 13:58:04 -42.581702 0.157680 BFGS: 210 13:58:04 -42.582873 0.146084 BFGS: 211 13:58:05 -42.583900 0.133581 BFGS: 212 13:58:05 -42.584821 0.121629 BFGS: 213 13:58:05 -42.585678 0.109325 BFGS: 214 13:58:05 -42.586446 0.091132 BFGS: 215 13:58:05 -42.587089 0.085814 BFGS: 216 13:58:05 -42.587866 0.066804 BFGS: 217 13:58:05 -42.588414 0.068335 BFGS: 218 13:58:05 -42.589021 0.056918 BFGS: 219 13:58:05 -42.589474 0.058555 BFGS: 220 13:58:05 -42.589904 0.048540 BFGS: 221 13:58:05 -42.590208 0.045292 BFGS: 222 13:58:05 -42.590478 0.040991 BFGS: 223 13:58:05 -42.590668 0.029583 BFGS: 224 13:58:05 -42.590831 0.032086 BFGS: 225 13:58:05 -42.590962 0.023882 BFGS: 226 13:58:05 -42.591080 0.024281 BFGS: 227 13:58:05 -42.591190 0.026505 BFGS: 228 13:58:05 -42.591305 0.028174 BFGS: 229 13:58:05 -42.591446 0.024031 BFGS: 230 13:58:05 -42.591679 0.024218 BFGS: 231 13:58:05 -42.591910 0.025747 BFGS: 232 13:58:05 -42.592253 0.031164 BFGS: 233 13:58:05 -42.592623 0.090582 BFGS: 234 13:58:05 -42.593437 0.094699 BFGS: 235 13:58:05 -42.594179 0.112450 BFGS: 236 13:58:05 -42.596485 0.112706 BFGS: 237 13:58:05 -42.598527 0.154999 BFGS: 238 13:58:05 -42.600721 0.196669 BFGS: 239 13:58:05 -42.602552 0.225407 BFGS: 240 13:58:05 -42.604019 0.211953 BFGS: 241 13:58:05 -42.606121 0.195098 BFGS: 242 13:58:05 -42.608056 0.144596 BFGS: 243 13:58:05 -42.609453 0.096691 BFGS: 244 13:58:06 -42.610565 0.091830 BFGS: 245 13:58:06 -42.611660 0.100564 BFGS: 246 13:58:06 -42.612689 0.116930 BFGS: 247 13:58:06 -42.613705 0.130240 BFGS: 248 13:58:06 -42.614783 0.137750 BFGS: 249 13:58:06 -42.615929 0.146468 BFGS: 250 13:58:06 -42.617224 0.152300 BFGS: 251 13:58:06 -42.618535 0.163380 BFGS: 252 13:58:06 -42.619974 0.173424 BFGS: 253 13:58:06 -42.621416 0.181408 BFGS: 254 13:58:06 -42.623069 0.182245 BFGS: 255 13:58:06 -42.625362 0.204707 BFGS: 256 13:58:06 -42.626855 0.185212 BFGS: 257 13:58:06 -42.628926 0.190870 BFGS: 258 13:58:06 -42.630685 0.141263 BFGS: 259 13:58:06 -42.633074 0.131277 BFGS: 260 13:58:06 -42.635547 0.120018 BFGS: 261 13:58:06 -42.637387 0.110497 BFGS: 262 13:58:06 -42.639356 0.133610 BFGS: 263 13:58:06 -42.640658 0.139148 BFGS: 264 13:58:06 -42.641959 0.090416 BFGS: 265 13:58:06 -42.643283 0.088495 BFGS: 266 13:58:06 -42.644225 0.071823 BFGS: 267 13:58:06 -42.645382 0.098077 BFGS: 268 13:58:06 -42.646206 0.115179 BFGS: 269 13:58:06 -42.646922 0.098679 BFGS: 270 13:58:06 -42.647495 0.071317 BFGS: 271 13:58:06 -42.647893 0.062595 BFGS: 272 13:58:06 -42.648160 0.059494 BFGS: 273 13:58:06 -42.648585 0.063147 BFGS: 274 13:58:06 -42.649358 0.081666 BFGS: 275 13:58:07 -42.650951 0.110354 BFGS: 276 13:58:07 -42.652794 0.142126 BFGS: 277 13:58:07 -42.654030 0.154447 BFGS: 278 13:58:07 -42.655089 0.157344 BFGS: 279 13:58:07 -42.655953 0.146197 BFGS: 280 13:58:07 -42.656698 0.129972 BFGS: 281 13:58:07 -42.657615 0.124832 BFGS: 282 13:58:07 -42.658970 0.108401 BFGS: 283 13:58:07 -42.661129 0.079576 BFGS: 284 13:58:07 -42.663706 0.077845 BFGS: 285 13:58:07 -42.665432 0.092944 BFGS: 286 13:58:07 -42.668246 0.084989 BFGS: 287 13:58:07 -42.670373 0.129610 BFGS: 288 13:58:07 -42.671871 0.145017 BFGS: 289 13:58:07 -42.673352 0.146533 BFGS: 290 13:58:07 -42.674852 0.132200 BFGS: 291 13:58:07 -42.676031 0.126277 BFGS: 292 13:58:07 -42.677336 0.124390 BFGS: 293 13:58:07 -42.678758 0.096736 BFGS: 294 13:58:07 -42.680093 0.061607 BFGS: 295 13:58:07 -42.680915 0.055453 BFGS: 296 13:58:07 -42.681246 0.051109 BFGS: 297 13:58:07 -42.681355 0.033540 BFGS: 298 13:58:07 -42.681639 0.032152 BFGS: 299 13:58:07 -42.681790 0.030393 BFGS: 300 13:58:07 -42.682040 0.031823 BFGS: 301 13:58:07 -42.682251 0.032614 BFGS: 302 13:58:07 -42.682476 0.029104 BFGS: 303 13:58:07 -42.682693 0.028756 BFGS: 304 13:58:08 -42.682958 0.037163 BFGS: 305 13:58:08 -42.683259 0.037720 BFGS: 306 13:58:08 -42.683550 0.024989 BFGS: 307 13:58:08 -42.683755 0.016429 BFGS: 308 13:58:08 -42.683882 0.035662 BFGS: 309 13:58:08 -42.683992 0.018842 BFGS: 310 13:58:08 -42.684024 0.020121 BFGS: 311 13:58:08 -42.684053 0.022021 BFGS: 312 13:58:08 -42.684105 0.025636 BFGS: 313 13:58:08 -42.684208 0.030970 BFGS: 314 13:58:08 -42.684468 0.037658 BFGS: 315 13:58:08 -42.685011 0.044470 BFGS: 316 13:58:08 -42.685541 0.049364 BFGS: 317 13:58:08 -42.686168 0.050497 BFGS: 318 13:58:08 -42.686875 0.049499 BFGS: 319 13:58:08 -42.687629 0.047289 BFGS: 320 13:58:08 -42.688412 0.045145 BFGS: 321 13:58:08 -42.689206 0.046971 BFGS: 322 13:58:08 -42.690001 0.048046 BFGS: 323 13:58:08 -42.690788 0.048491 BFGS: 324 13:58:08 -42.691561 0.048403 BFGS: 325 13:58:08 -42.692314 0.047873 BFGS: 326 13:58:08 -42.693043 0.046979 BFGS: 327 13:58:08 -42.693748 0.045790 BFGS: 328 13:58:08 -42.694425 0.044363 BFGS: 329 13:58:08 -42.695074 0.042745 BFGS: 330 13:58:08 -42.695699 0.042250 BFGS: 331 13:58:08 -42.696305 0.040346 BFGS: 332 13:58:08 -42.696880 0.038222 BFGS: 333 13:58:09 -42.697424 0.035942 BFGS: 334 13:58:09 -42.697938 0.033646 BFGS: 335 13:58:09 -42.698425 0.033404 BFGS: 336 13:58:09 -42.698885 0.033912 BFGS: 337 13:58:09 -42.699321 0.034306 BFGS: 338 13:58:09 -42.699733 0.035783 BFGS: 339 13:58:09 -42.700143 0.037872 BFGS: 340 13:58:09 -42.700525 0.039695 BFGS: 341 13:58:09 -42.700893 0.040841 BFGS: 342 13:58:09 -42.701237 0.041252 BFGS: 343 13:58:09 -42.701556 0.041352 BFGS: 344 13:58:09 -42.701847 0.040796 BFGS: 345 13:58:09 -42.702105 0.039901 BFGS: 346 13:58:09 -42.702326 0.038171 BFGS: 347 13:58:09 -42.702505 0.036156 BFGS: 348 13:58:09 -42.702631 0.032898 BFGS: 349 13:58:09 -42.702674 0.039313 BFGS: 350 13:58:09 -42.702713 0.030618 BFGS: 351 13:58:09 -42.702747 0.028201 BFGS: 352 13:58:09 -42.702813 0.029798 BFGS: 353 13:58:09 -42.702820 0.028265 BFGS: 354 13:58:09 -42.702836 0.035328 BFGS: 355 13:58:09 -42.702839 0.036727 BFGS: 356 13:58:09 -42.702858 0.043236 BFGS: 357 13:58:09 -42.702867 0.042423 BFGS: 358 13:58:09 -42.702886 0.038760 BFGS: 359 13:58:09 -42.702907 0.034494 BFGS: 360 13:58:10 -42.702940 0.030018 BFGS: 361 13:58:10 -42.702987 0.031276 BFGS: 362 13:58:10 -42.703049 0.035498 BFGS: 363 13:58:10 -42.703132 0.041490 BFGS: 364 13:58:10 -42.703259 0.052336 BFGS: 365 13:58:10 -42.703474 0.065698 BFGS: 366 13:58:10 -42.703787 0.074543 BFGS: 367 13:58:10 -42.704137 0.076276 BFGS: 368 13:58:10 -42.704526 0.072364 BFGS: 369 13:58:10 -42.704933 0.066274 BFGS: 370 13:58:10 -42.705357 0.059618 BFGS: 371 13:58:10 -42.705792 0.060691 BFGS: 372 13:58:10 -42.706243 0.068344 BFGS: 373 13:58:10 -42.706704 0.074395 BFGS: 374 13:58:10 -42.707202 0.080269 BFGS: 375 13:58:10 -42.707671 0.083428 BFGS: 376 13:58:10 -42.708172 0.087486 BFGS: 377 13:58:10 -42.708653 0.089442 BFGS: 378 13:58:10 -42.709164 0.092348 BFGS: 379 13:58:10 -42.709649 0.093287 BFGS: 380 13:58:10 -42.710169 0.095645 BFGS: 381 13:58:10 -42.710655 0.095911 BFGS: 382 13:58:10 -42.711179 0.097859 BFGS: 383 13:58:10 -42.711668 0.097911 BFGS: 384 13:58:10 -42.712188 0.099389 BFGS: 385 13:58:10 -42.712681 0.099545 BFGS: 386 13:58:10 -42.713196 0.100710 BFGS: 387 13:58:11 -42.713693 0.101031 BFGS: 388 13:58:11 -42.714206 0.102126 BFGS: 389 13:58:11 -42.714706 0.102606 BFGS: 390 13:58:11 -42.715221 0.103803 BFGS: 391 13:58:11 -42.715727 0.104411 BFGS: 392 13:58:11 -42.716251 0.105811 BFGS: 393 13:58:11 -42.716768 0.106418 BFGS: 394 13:58:11 -42.717309 0.108090 BFGS: 395 13:58:11 -42.717840 0.108432 BFGS: 396 13:58:11 -42.718402 0.110429 BFGS: 397 13:58:11 -42.718951 0.110195 BFGS: 398 13:58:11 -42.719530 0.112218 BFGS: 399 13:58:11 -42.720108 0.111672 BFGS: 400 13:58:11 -42.720683 0.112577 BFGS: 401 13:58:11 -42.721320 0.112716 BFGS: 402 13:58:11 -42.721853 0.111262 BFGS: 403 13:58:11 -42.722548 0.112560 BFGS: 404 13:58:11 -42.723074 0.109834 BFGS: 405 13:58:11 -42.723713 0.108437 BFGS: 406 13:58:11 -42.724260 0.106286 BFGS: 407 13:58:11 -42.724847 0.101128 BFGS: 408 13:58:11 -42.725386 0.100124 BFGS: 409 13:58:11 -42.725903 0.092360 BFGS: 410 13:58:11 -42.726419 0.087891 BFGS: 411 13:58:11 -42.726852 0.083887 BFGS: 412 13:58:11 -42.727308 0.066793 BFGS: 413 13:58:12 -42.727679 0.069527 BFGS: 414 13:58:12 -42.728013 0.070991 BFGS: 415 13:58:12 -42.728348 0.038610 BFGS: 416 13:58:12 -42.728576 0.050359 BFGS: 417 13:58:12 -42.728681 0.021579 BFGS: 418 13:58:12 -42.728819 0.012525 BFGS: 419 13:58:12 -42.728907 0.014267 BFGS: 420 13:58:12 -42.728945 0.010702 BFGS: 421 13:58:12 -42.728961 0.012718 BFGS: 422 13:58:12 -42.728982 0.012688 BFGS: 423 13:58:12 -42.729007 0.011322 BFGS: 424 13:58:12 -42.729031 0.011286 BFGS: 425 13:58:12 -42.729081 0.014023 BFGS: 426 13:58:12 -42.729140 0.019925 BFGS: 427 13:58:12 -42.729200 0.013024 BFGS: 428 13:58:12 -42.729234 0.013448 BFGS: 429 13:58:12 -42.729264 0.013320 BFGS: 430 13:58:12 -42.729290 0.015361 BFGS: 431 13:58:12 -42.729310 0.014511 BFGS: 432 13:58:12 -42.729323 0.015463 BFGS: 433 13:58:12 -42.729341 0.012710 BFGS: 434 13:58:12 -42.729360 0.011654 BFGS: 435 13:58:12 -42.729383 0.011690 BFGS: 436 13:58:12 -42.729395 0.012068 BFGS: 437 13:58:13 -42.729408 0.013238 BFGS: 438 13:58:13 -42.729416 0.013996 BFGS: 439 13:58:13 -42.729427 0.014009 BFGS: 440 13:58:13 -42.729432 0.012915 BFGS: 441 13:58:13 -42.729434 0.011752 BFGS: 442 13:58:13 -42.729434 0.012361 BFGS: 443 13:58:13 -42.729433 0.013358 BFGS: 444 13:58:13 -42.729433 0.013463 BFGS: 445 13:58:13 -42.729434 0.013234 BFGS: 446 13:58:13 -42.729435 0.012696 BFGS: 447 13:58:13 -42.729437 0.012272 BFGS: 448 13:58:13 -42.729438 0.012105 BFGS: 449 13:58:13 -42.729439 0.012066 BFGS: 450 13:58:13 -42.729439 0.012086 BFGS: 451 13:58:13 -42.729439 0.012179 BFGS: 452 13:58:13 -42.729439 0.012253 BFGS: 453 13:58:13 -42.729440 0.012570 BFGS: 454 13:58:13 -42.729440 0.012956 BFGS: 455 13:58:13 -42.729442 0.013631 BFGS: 456 13:58:13 -42.729445 0.014682 BFGS: 457 13:58:13 -42.729453 0.016411 BFGS: 458 13:58:13 -42.729472 0.019146 BFGS: 459 13:58:13 -42.729519 0.023242 BFGS: 460 13:58:13 -42.729626 0.028406 BFGS: 461 13:58:14 -42.729840 0.032082 BFGS: 462 13:58:14 -42.730051 0.029596 BFGS: 463 13:58:14 -42.730237 0.021838 BFGS: 464 13:58:14 -42.730364 0.008227 BFGS: 465 13:58:14 -42.730380 0.001166 BFGS: 466 13:58:14 -42.730379 0.000233 BFGS: 467 13:58:14 -42.730378 0.000068 BFGS: 468 13:58:14 -42.730378 0.000022 BFGS: 469 13:58:14 -42.730378 0.000005 BFGS: 470 13:58:14 -42.730378 0.000002 BFGS: 471 13:58:14 -42.730378 0.000000 BFGS: 472 13:58:15 -42.730378 0.000000 BFGS: 473 13:58:15 -42.730378 0.000000 Minimization converged after 473 steps. Maximum force component: 6.556173750016383e-09 eV/Angstrom Maximum stress component: 2.021747518185355e-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 0.00657433 0.45782558] [0.63047368 0.50657433 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 0.12006128 0.23467836] [0.20414894 0.62006128 0.76532164] [0.9446319 0.11902001 0.08036722] [0.0553681 0.61902001 0.91963278] [0.51579816 0.36529162 0.48835296] [0.48420184 0.86529162 0.51164704]] cellpar = Cell([[4.2234097106277355, -2.426226851084569e-17, 0.19793322114712536], [1.7413941174068133e-17, 5.893253922507542, -5.53404985831522e-17], [-0.9670502428381225, -2.52114888517773e-17, 3.9505708856665707]]) forces = [[-1.73625054e-09 3.28531650e-09 -4.89928702e-10] [ 1.73625054e-09 3.28531650e-09 4.89928702e-10] [-1.60343522e-09 6.29193287e-10 6.53851316e-10] [ 1.60343522e-09 6.29193287e-10 -6.53851316e-10] [-4.39332480e-09 1.35874008e-09 -5.04742069e-09] [ 4.39332480e-09 1.35874008e-09 5.04742069e-09] [ 4.28286962e-09 1.32228891e-09 -4.27355833e-09] [-4.28286962e-09 1.32228891e-09 4.27355833e-09] [-2.73243705e-09 -6.37694582e-10 6.55617375e-09] [ 2.73243705e-09 -6.37694582e-10 -6.55617375e-09] [ 1.96822586e-09 -5.95784255e-09 3.19008815e-09] [-1.96822586e-09 -5.95784255e-09 -3.19008815e-09]] stress = [ 3.49378196e-11 -2.02174752e-10 -7.81724425e-11 3.37024206e-28 -1.65566599e-10 -1.25864554e-27] energy per atom = -3.525170964238596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0