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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 13:57:57 -44.359350 0.806783 BFGS: 1 13:57:57 -44.420422 0.617240 BFGS: 2 13:57:57 -44.531364 0.247488 BFGS: 3 13:57:57 -44.537226 0.188401 BFGS: 4 13:57:57 -44.544311 0.203107 BFGS: 5 13:57:57 -44.549217 0.204184 BFGS: 6 13:57:57 -44.560426 0.323873 BFGS: 7 13:57:57 -44.575704 0.404960 BFGS: 8 13:57:57 -44.595376 0.315829 BFGS: 9 13:57:57 -44.610684 0.331208 BFGS: 10 13:57:57 -44.620032 0.241385 BFGS: 11 13:57:57 -44.625304 0.152618 BFGS: 12 13:57:57 -44.628340 0.147917 BFGS: 13 13:57:58 -44.633198 0.182886 BFGS: 14 13:57:58 -44.640310 0.219764 BFGS: 15 13:57:58 -44.651971 0.300839 BFGS: 16 13:57:58 -44.661867 0.307782 BFGS: 17 13:57:58 -44.672029 0.295871 BFGS: 18 13:57:58 -44.683059 0.297948 BFGS: 19 13:57:58 -44.692835 0.264337 BFGS: 20 13:57:58 -44.700300 0.233817 BFGS: 21 13:57:58 -44.707149 0.250376 BFGS: 22 13:57:58 -44.714706 0.284325 BFGS: 23 13:57:58 -44.722493 0.302793 BFGS: 24 13:57:58 -44.730738 0.312692 BFGS: 25 13:57:58 -44.739334 0.317509 BFGS: 26 13:57:58 -44.748189 0.319340 BFGS: 27 13:57:58 -44.757405 0.318896 BFGS: 28 13:57:58 -44.766864 0.318069 BFGS: 29 13:57:58 -44.776292 0.316211 BFGS: 30 13:57:58 -44.786132 0.314055 BFGS: 31 13:57:58 -44.796733 0.311784 BFGS: 32 13:57:58 -44.806562 0.309084 BFGS: 33 13:57:58 -44.816692 0.305590 BFGS: 34 13:57:58 -44.826791 0.302797 BFGS: 35 13:57:59 -44.837248 0.302204 BFGS: 36 13:57:59 -44.847548 0.304064 BFGS: 37 13:57:59 -44.858842 0.309495 BFGS: 38 13:57:59 -44.869350 0.309924 BFGS: 39 13:57:59 -44.881189 0.317493 BFGS: 40 13:57:59 -44.892105 0.316468 BFGS: 41 13:57:59 -44.904237 0.328278 BFGS: 42 13:57:59 -44.915413 0.335501 BFGS: 43 13:57:59 -44.928087 0.348081 BFGS: 44 13:57:59 -44.940135 0.355829 BFGS: 45 13:57:59 -44.953348 0.367257 BFGS: 46 13:57:59 -44.965308 0.374549 BFGS: 47 13:57:59 -44.979893 0.385068 BFGS: 48 13:57:59 -44.992501 0.389430 BFGS: 49 13:57:59 -45.005583 0.396450 BFGS: 50 13:57:59 -45.019932 0.398852 BFGS: 51 13:57:59 -45.033723 0.395545 BFGS: 52 13:57:59 -45.047655 0.391711 BFGS: 53 13:57:59 -45.060486 0.371430 BFGS: 54 13:58:00 -45.073246 0.365734 BFGS: 55 13:58:00 -45.086276 0.316567 BFGS: 56 13:58:00 -45.096656 0.262659 BFGS: 57 13:58:00 -45.106726 0.242171 BFGS: 58 13:58:00 -45.116217 0.243636 BFGS: 59 13:58:00 -45.124565 0.241498 BFGS: 60 13:58:00 -45.132577 0.239959 BFGS: 61 13:58:00 -45.140355 0.236825 BFGS: 62 13:58:00 -45.148487 0.244919 BFGS: 63 13:58:00 -45.156531 0.252580 BFGS: 64 13:58:01 -45.165948 0.259922 BFGS: 65 13:58:01 -45.174860 0.265736 BFGS: 66 13:58:01 -45.185116 0.272249 BFGS: 67 13:58:01 -45.195682 0.283243 BFGS: 68 13:58:01 -45.205102 0.284185 BFGS: 69 13:58:01 -45.217679 0.289304 BFGS: 70 13:58:01 -45.228124 0.281953 BFGS: 71 13:58:01 -45.241860 0.282998 BFGS: 72 13:58:01 -45.254567 0.274073 BFGS: 73 13:58:01 -45.270668 0.266542 BFGS: 74 13:58:01 -45.286091 0.241580 BFGS: 75 13:58:01 -45.305245 0.212289 BFGS: 76 13:58:02 -45.319703 0.188772 BFGS: 77 13:58:02 -45.327392 0.204521 BFGS: 78 13:58:02 -45.332793 0.217257 BFGS: 79 13:58:02 -45.338961 0.223195 BFGS: 80 13:58:02 -45.344100 0.220429 BFGS: 81 13:58:02 -45.350336 0.213867 BFGS: 82 13:58:02 -45.357450 0.203670 BFGS: 83 13:58:02 -45.366221 0.192083 BFGS: 84 13:58:03 -45.378961 0.187174 BFGS: 85 13:58:03 -45.396792 0.205171 BFGS: 86 13:58:03 -45.416758 0.228317 BFGS: 87 13:58:03 -45.437542 0.278136 BFGS: 88 13:58:03 -45.453798 0.307706 BFGS: 89 13:58:03 -45.468693 0.325766 BFGS: 90 13:58:03 -45.482559 0.337859 BFGS: 91 13:58:03 -45.497516 0.345255 BFGS: 92 13:58:03 -45.513484 0.347420 BFGS: 93 13:58:03 -45.527970 0.343061 BFGS: 94 13:58:03 -45.544483 0.324486 BFGS: 95 13:58:03 -45.561747 0.317315 BFGS: 96 13:58:03 -45.579596 0.298564 BFGS: 97 13:58:03 -45.597793 0.290230 BFGS: 98 13:58:03 -45.616320 0.280634 BFGS: 99 13:58:04 -45.635693 0.268676 BFGS: 100 13:58:04 -45.640002 0.267583 BFGS: 101 13:58:04 -45.654148 0.286252 BFGS: 102 13:58:04 -45.669385 0.249247 BFGS: 103 13:58:04 -45.680847 0.243753 BFGS: 104 13:58:04 -45.686801 0.211799 BFGS: 105 13:58:04 -45.692797 0.207340 BFGS: 106 13:58:04 -45.700943 0.193184 BFGS: 107 13:58:04 -45.708721 0.191103 BFGS: 108 13:58:04 -45.724082 0.224762 BFGS: 109 13:58:04 -45.735176 0.221042 BFGS: 110 13:58:04 -45.747492 0.215514 BFGS: 111 13:58:04 -45.760205 0.202965 BFGS: 112 13:58:04 -45.772069 0.201072 BFGS: 113 13:58:05 -45.783020 0.167663 BFGS: 114 13:58:05 -45.792981 0.169936 BFGS: 115 13:58:05 -45.799623 0.173545 BFGS: 116 13:58:05 -45.805156 0.190976 BFGS: 117 13:58:05 -45.812303 0.191286 BFGS: 118 13:58:05 -45.824696 0.238809 BFGS: 119 13:58:05 -45.840301 0.262323 BFGS: 120 13:58:05 -45.862175 0.316126 BFGS: 121 13:58:05 -45.880530 0.315289 BFGS: 122 13:58:05 -45.896074 0.293332 BFGS: 123 13:58:05 -45.909913 0.246610 BFGS: 124 13:58:05 -45.921569 0.188624 BFGS: 125 13:58:06 -45.930792 0.189475 BFGS: 126 13:58:06 -45.959382 0.177969 BFGS: 127 13:58:06 -45.967568 0.226232 BFGS: 128 13:58:06 -45.976974 0.255588 BFGS: 129 13:58:06 -45.991210 0.267790 BFGS: 130 13:58:06 -46.003957 0.234083 BFGS: 131 13:58:06 -46.015521 0.286179 BFGS: 132 13:58:06 -46.027354 0.381342 BFGS: 133 13:58:06 -46.038013 0.468911 BFGS: 134 13:58:06 -46.047499 0.556773 BFGS: 135 13:58:06 -46.057988 0.583582 BFGS: 136 13:58:06 -46.071768 0.493956 BFGS: 137 13:58:06 -46.068944 0.324384 BFGS: 138 13:58:07 -46.079221 0.293937 BFGS: 139 13:58:07 -46.091940 0.157074 BFGS: 140 13:58:07 -46.103809 0.151285 BFGS: 141 13:58:07 -46.108282 0.150849 BFGS: 142 13:58:07 -46.111553 0.123021 BFGS: 143 13:58:07 -46.114123 0.127082 BFGS: 144 13:58:07 -46.116661 0.136573 BFGS: 145 13:58:07 -46.118821 0.186085 BFGS: 146 13:58:07 -46.123981 0.191799 BFGS: 147 13:58:07 -46.129992 0.239426 BFGS: 148 13:58:07 -46.137182 0.318237 BFGS: 149 13:58:07 -46.144368 0.367308 BFGS: 150 13:58:07 -46.152256 0.392684 BFGS: 151 13:58:07 -46.161229 0.414267 BFGS: 152 13:58:08 -46.169171 0.430013 BFGS: 153 13:58:08 -46.177261 0.430486 BFGS: 154 13:58:08 -46.184743 0.426050 BFGS: 155 13:58:08 -46.192558 0.411617 BFGS: 156 13:58:08 -46.200177 0.401343 BFGS: 157 13:58:08 -46.207686 0.382587 BFGS: 158 13:58:08 -46.214517 0.361684 BFGS: 159 13:58:08 -46.221246 0.329419 BFGS: 160 13:58:08 -46.227405 0.302986 BFGS: 161 13:58:08 -46.234317 0.235904 BFGS: 162 13:58:08 -46.239130 0.191781 BFGS: 163 13:58:08 -46.243468 0.128746 BFGS: 164 13:58:08 -46.246295 0.126403 BFGS: 165 13:58:08 -46.248682 0.082875 BFGS: 166 13:58:09 -46.249993 0.104406 BFGS: 167 13:58:09 -46.252002 0.122474 BFGS: 168 13:58:09 -46.255536 0.118787 BFGS: 169 13:58:09 -46.256781 0.126622 BFGS: 170 13:58:09 -46.259314 0.125654 BFGS: 171 13:58:09 -46.263421 0.200992 BFGS: 172 13:58:09 -46.267555 0.235923 BFGS: 173 13:58:09 -46.272388 0.204045 BFGS: 174 13:58:09 -46.276405 0.118680 BFGS: 175 13:58:09 -46.280393 0.128604 BFGS: 176 13:58:09 -46.282034 0.099165 BFGS: 177 13:58:09 -46.283955 0.120581 BFGS: 178 13:58:09 -46.286211 0.134047 BFGS: 179 13:58:10 -46.288787 0.132714 BFGS: 180 13:58:10 -46.290921 0.069371 BFGS: 181 13:58:10 -46.292903 0.091071 BFGS: 182 13:58:10 -46.294408 0.075915 BFGS: 183 13:58:10 -46.295871 0.073433 BFGS: 184 13:58:10 -46.297974 0.086386 BFGS: 185 13:58:10 -46.300898 0.089007 BFGS: 186 13:58:10 -46.303695 0.075383 BFGS: 187 13:58:10 -46.305116 0.055762 BFGS: 188 13:58:10 -46.305384 0.035669 BFGS: 189 13:58:10 -46.305825 0.042278 BFGS: 190 13:58:10 -46.306288 0.041748 BFGS: 191 13:58:10 -46.306722 0.047910 BFGS: 192 13:58:11 -46.307398 0.053875 BFGS: 193 13:58:11 -46.307973 0.051754 BFGS: 194 13:58:11 -46.309094 0.042362 BFGS: 195 13:58:11 -46.310198 0.059622 BFGS: 196 13:58:11 -46.310944 0.062638 BFGS: 197 13:58:11 -46.311264 0.031313 BFGS: 198 13:58:11 -46.311222 0.027630 BFGS: 199 13:58:11 -46.310925 0.032002 BFGS: 200 13:58:11 -46.311112 0.035684 BFGS: 201 13:58:11 -46.311183 0.044547 BFGS: 202 13:58:11 -46.311509 0.032409 BFGS: 203 13:58:11 -46.311727 0.028175 BFGS: 204 13:58:11 -46.312117 0.026138 BFGS: 205 13:58:12 -46.312616 0.030251 BFGS: 206 13:58:12 -46.313345 0.038732 BFGS: 207 13:58:12 -46.313915 0.040481 BFGS: 208 13:58:12 -46.314380 0.036801 BFGS: 209 13:58:12 -46.314513 0.027648 BFGS: 210 13:58:12 -46.314782 0.027135 BFGS: 211 13:58:12 -46.314914 0.052285 BFGS: 212 13:58:12 -46.315560 0.059991 BFGS: 213 13:58:12 -46.316398 0.059336 BFGS: 214 13:58:12 -46.316898 0.052688 BFGS: 215 13:58:12 -46.317510 0.046184 BFGS: 216 13:58:12 -46.318082 0.044804 BFGS: 217 13:58:12 -46.319253 0.047241 BFGS: 218 13:58:13 -46.319716 0.053980 BFGS: 219 13:58:13 -46.319795 0.057256 BFGS: 220 13:58:13 -46.320477 0.064512 BFGS: 221 13:58:13 -46.320643 0.067102 BFGS: 222 13:58:13 -46.321365 0.072542 BFGS: 223 13:58:13 -46.323327 0.080570 BFGS: 224 13:58:13 -46.324056 0.081229 BFGS: 225 13:58:13 -46.326008 0.088188 BFGS: 226 13:58:13 -46.328267 0.092339 BFGS: 227 13:58:14 -46.331064 0.094255 BFGS: 228 13:58:14 -46.332136 0.187159 BFGS: 229 13:58:14 -46.330414 0.422462 BFGS: 230 13:58:14 -46.340366 0.258897 BFGS: 231 13:58:14 -46.343291 0.125049 BFGS: 232 13:58:14 -46.348342 0.103801 BFGS: 233 13:58:14 -46.353663 0.105713 BFGS: 234 13:58:15 -46.359073 0.114203 BFGS: 235 13:58:15 -46.364697 0.127960 BFGS: 236 13:58:15 -46.370754 0.134498 BFGS: 237 13:58:15 -46.376145 0.139606 BFGS: 238 13:58:15 -46.380765 0.140750 BFGS: 239 13:58:16 -46.385544 0.140511 BFGS: 240 13:58:16 -46.390183 0.137157 BFGS: 241 13:58:16 -46.394702 0.133980 BFGS: 242 13:58:16 -46.397921 0.127663 BFGS: 243 13:58:16 -46.401448 0.124297 BFGS: 244 13:58:16 -46.404729 0.118665 BFGS: 245 13:58:17 -46.407840 0.113453 BFGS: 246 13:58:17 -46.410026 0.111781 BFGS: 247 13:58:17 -46.412187 0.094050 BFGS: 248 13:58:17 -46.414025 0.091469 BFGS: 249 13:58:17 -46.438102 0.133434 BFGS: 250 13:58:17 -46.444563 0.101628 BFGS: 251 13:58:18 -46.449257 0.068014 BFGS: 252 13:58:18 -46.452538 0.057798 BFGS: 253 13:58:18 -46.454719 0.094211 BFGS: 254 13:58:18 -46.456548 0.090597 BFGS: 255 13:58:18 -46.457440 0.108436 BFGS: 256 13:58:18 -46.460115 0.106567 BFGS: 257 13:58:18 -46.461846 0.106793 BFGS: 258 13:58:19 -46.463204 0.102870 BFGS: 259 13:58:19 -46.464218 0.095174 BFGS: 260 13:58:19 -46.464932 0.086509 BFGS: 261 13:58:19 -46.466479 0.080749 BFGS: 262 13:58:19 -46.468183 0.083199 BFGS: 263 13:58:19 -46.469572 0.086896 BFGS: 264 13:58:19 -46.471249 0.083755 BFGS: 265 13:58:19 -46.473222 0.079762 BFGS: 266 13:58:20 -46.475570 0.131622 BFGS: 267 13:58:20 -46.476968 0.115545 BFGS: 268 13:58:20 -46.479994 0.084571 BFGS: 269 13:58:20 -46.483433 0.067272 BFGS: 270 13:58:20 -46.486485 0.049679 BFGS: 271 13:58:20 -46.489765 0.041448 BFGS: 272 13:58:20 -46.490729 0.060234 BFGS: 273 13:58:20 -46.491283 0.049064 BFGS: 274 13:58:20 -46.491829 0.053461 BFGS: 275 13:58:20 -46.492864 0.050723 BFGS: 276 13:58:20 -46.493424 0.051850 BFGS: 277 13:58:21 -46.494102 0.058094 BFGS: 278 13:58:21 -46.495201 0.068134 BFGS: 279 13:58:21 -46.496376 0.063112 BFGS: 280 13:58:21 -46.499892 0.101464 BFGS: 281 13:58:21 -46.501657 0.116888 BFGS: 282 13:58:21 -46.504881 0.117810 BFGS: 283 13:58:21 -46.507006 0.078417 BFGS: 284 13:58:21 -46.508468 0.075990 BFGS: 285 13:58:21 -46.508874 0.066624 BFGS: 286 13:58:21 -46.510540 0.028081 BFGS: 287 13:58:22 -46.510691 0.021175 BFGS: 288 13:58:22 -46.510706 0.003707 BFGS: 289 13:58:22 -46.510714 0.002223 BFGS: 290 13:58:22 -46.510717 0.001839 BFGS: 291 13:58:22 -46.510718 0.001476 BFGS: 292 13:58:22 -46.510717 0.000527 BFGS: 293 13:58:23 -46.510717 0.000425 BFGS: 294 13:58:23 -46.510717 0.000392 BFGS: 295 13:58:23 -46.510717 0.000351 BFGS: 296 13:58:23 -46.510717 0.000337 BFGS: 297 13:58:23 -46.510717 0.000336 BFGS: 298 13:58:24 -46.510716 0.000338 BFGS: 299 13:58:24 -46.510716 0.000338 BFGS: 300 13:58:24 -46.510716 0.000320 BFGS: 301 13:58:24 -46.510716 0.000280 BFGS: 302 13:58:24 -46.510717 0.000220 BFGS: 303 13:58:24 -46.510718 0.000121 BFGS: 304 13:58:24 -46.510718 0.000061 BFGS: 305 13:58:24 -46.510718 0.000036 BFGS: 306 13:58:24 -46.510718 0.000024 BFGS: 307 13:58:25 -46.510718 0.000009 BFGS: 308 13:58:25 -46.510718 0.000003 BFGS: 309 13:58:25 -46.510718 0.000001 BFGS: 310 13:58:25 -46.510718 0.000000 BFGS: 311 13:58:25 -46.510718 0.000000 BFGS: 312 13:58:25 -46.510718 0.000000 BFGS: 313 13:58:25 -46.510718 0.000000 BFGS: 314 13:58:25 -46.510718 0.000000 BFGS: 315 13:58:25 -46.510718 0.000000 BFGS: 316 13:58:25 -46.510718 0.000000 BFGS: 317 13:58:25 -46.510718 0.000000 BFGS: 318 13:58:25 -46.510718 0.000000 BFGS: 319 13:58:26 -46.510718 0.000000 BFGS: 320 13:58:26 -46.510718 0.000000 BFGS: 321 13:58:26 -46.510718 0.000000 BFGS: 322 13:58:26 -46.510718 0.000000 BFGS: 323 13:58:26 -46.510718 0.000000 BFGS: 324 13:58:26 -46.510718 0.000000 BFGS: 325 13:58:26 -46.510718 0.000000 BFGS: 326 13:58:26 -46.510718 0.000000 BFGS: 327 13:58:26 -46.510718 0.000000 BFGS: 328 13:58:27 -46.510718 0.000000 BFGS: 329 13:58:27 -46.510718 0.000000 BFGS: 330 13:58:27 -46.510718 0.000000 BFGS: 331 13:58:27 -46.510718 0.000000 BFGS: 332 13:58:27 -46.510718 0.000000 BFGS: 333 13:58:27 -46.510718 0.000000 BFGS: 334 13:58:28 -46.510718 0.000000 BFGS: 335 13:58:28 -46.510718 0.000000 BFGS: 336 13:58:28 -46.510718 0.000000 BFGS: 337 13:58:28 -46.510718 0.000000 BFGS: 338 13:58:28 -46.510718 0.000000 BFGS: 339 13:58:28 -46.510718 0.000000 BFGS: 340 13:58:28 -46.510718 0.000000 BFGS: 341 13:58:28 -46.510718 0.000000 BFGS: 342 13:58:28 -46.510718 0.000000 BFGS: 343 13:58:28 -46.510718 0.000000 BFGS: 344 13:58:28 -46.510718 0.000000 BFGS: 345 13:58:29 -46.510718 0.000000 BFGS: 346 13:58:29 -46.510718 0.000000 BFGS: 347 13:58:29 -46.510718 0.000000 BFGS: 348 13:58:29 -46.510718 0.000000 BFGS: 349 13:58:29 -46.510718 0.000000 BFGS: 350 13:58:29 -46.510718 0.000000 BFGS: 351 13:58:30 -46.510718 0.000000 BFGS: 352 13:58:30 -46.510718 0.000000 BFGS: 353 13:58:30 -46.510718 0.000000 BFGS: 354 13:58:30 -46.510718 0.000000 BFGS: 355 13:58:30 -46.510718 0.000000 BFGS: 356 13:58:30 -46.510718 0.000000 BFGS: 357 13:58:31 -46.510718 0.000000 BFGS: 358 13:58:31 -46.510718 0.000000 BFGS: 359 13:58:31 -46.510718 0.000000 BFGS: 360 13:58:31 -46.510718 0.000000 BFGS: 361 13:58:31 -46.510718 0.000000 BFGS: 362 13:58:31 -46.510718 0.000000 BFGS: 363 13:58:31 -46.510718 0.000000 BFGS: 364 13:58:31 -46.510718 0.000000 BFGS: 365 13:58:31 -46.510718 0.000000 BFGS: 366 13:58:32 -46.510718 0.000000 BFGS: 367 13:58:32 -46.510718 0.000000 BFGS: 368 13:58:32 -46.510718 0.000000 BFGS: 369 13:58:32 -46.510718 0.000000 BFGS: 370 13:58:32 -46.510718 0.000000 BFGS: 371 13:58:32 -46.510718 0.000000 BFGS: 372 13:58:32 -46.510718 0.000000 BFGS: 373 13:58:32 -46.510718 0.000000 BFGS: 374 13:58:33 -46.510718 0.000000 BFGS: 375 13:58:33 -46.510718 0.000000 BFGS: 376 13:58:33 -46.510718 0.000000 BFGS: 377 13:58:33 -46.510718 0.000000 BFGS: 378 13:58:33 -46.510718 0.000000 BFGS: 379 13:58:34 -46.510718 0.000000 BFGS: 380 13:58:34 -46.510718 0.000000 BFGS: 381 13:58:34 -46.510718 0.000000 BFGS: 382 13:58:34 -46.510718 0.000000 BFGS: 383 13:58:34 -46.510718 0.000000 Minimization converged after 383 steps. Maximum force component: 4.76662190065846e-09 eV/Angstrom Maximum stress component: 9.733261830854668e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.19794397 0.93980586 0.08072237] [0.80205603 0.43980586 0.91927763] [0.29195216 0.35453284 0.09547998] [0.70804784 0.85453284 0.90452002] [0.96660842 0.19492144 0.5701427 ] [0.03339158 0.69492144 0.4298573 ] [0.5366873 0.17767036 0.46840887] [0.4633127 0.67767036 0.53159113] [0.4374771 0.19741617 0.11256125] [0.5625229 0.69741617 0.88743875] [0.98283927 0.38565333 0.73272707] [0.01716073 0.88565333 0.26727293]] cellpar = Cell([[4.380256290011168, 1.2528519690193572e-17, 1.5665373147357868], [2.30292263951821e-17, 4.811696982685192, 4.113626563215604e-17], [-0.9628349822762745, 2.0187884521244316e-17, 2.3556025740657054]]) forces = [[ 3.57562833e-09 -4.41140155e-10 1.39662860e-09] [-3.57562833e-09 -4.41140155e-10 -1.39662860e-09] [ 3.02957891e-09 -1.70659434e-09 1.20358506e-09] [-3.02957891e-09 -1.70659434e-09 -1.20358506e-09] [-1.56182784e-09 -8.67109333e-10 1.41062195e-09] [ 1.56182784e-09 -8.67109333e-10 -1.41062195e-09] [-4.67970965e-10 -1.41759255e-09 3.43127461e-09] [ 4.67970965e-10 -1.41759255e-09 -3.43127461e-09] [-4.01033589e-09 1.24869175e-09 -4.76662190e-09] [ 4.01033589e-09 1.24869175e-09 4.76662190e-09] [ 2.23344150e-09 3.18374342e-09 -2.86606848e-09] [-2.23344150e-09 3.18374342e-09 2.86606848e-09]] stress = [-9.51600198e-11 9.05492092e-11 -9.73326183e-11 -1.85464883e-28 8.64492121e-11 8.12329862e-28] energy per atom = -3.8401992999875305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0