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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 02:25:30 -39.802896 7.7766 BFGS: 1 02:25:30 -40.638313 1.5835 BFGS: 2 02:25:30 -40.772048 1.0399 BFGS: 3 02:25:30 -40.862839 0.9458 BFGS: 4 02:25:30 -40.960719 0.7416 BFGS: 5 02:25:30 -41.042533 0.3878 BFGS: 6 02:25:30 -41.079067 0.6026 BFGS: 7 02:25:30 -41.091901 0.5949 BFGS: 8 02:25:30 -41.137582 0.5117 BFGS: 9 02:25:30 -41.174448 0.4541 BFGS: 10 02:25:30 -41.196412 0.6383 BFGS: 11 02:25:30 -41.223147 1.1533 BFGS: 12 02:25:30 -41.258397 1.4767 BFGS: 13 02:25:30 -41.297785 1.6763 BFGS: 14 02:25:30 -41.338825 1.8060 BFGS: 15 02:25:30 -41.380458 1.8845 BFGS: 16 02:25:31 -41.422057 1.9300 BFGS: 17 02:25:31 -41.463440 1.9468 BFGS: 18 02:25:31 -41.504427 1.9432 BFGS: 19 02:25:31 -41.544733 1.9195 BFGS: 20 02:25:31 -41.583942 1.8814 BFGS: 21 02:25:31 -41.622249 1.8323 BFGS: 22 02:25:31 -41.659441 1.7646 BFGS: 23 02:25:31 -41.695119 1.6938 BFGS: 24 02:25:31 -41.729346 1.6023 BFGS: 25 02:25:31 -41.761489 1.5182 BFGS: 26 02:25:31 -41.792065 1.4021 BFGS: 27 02:25:31 -41.820166 1.3164 BFGS: 28 02:25:31 -41.846792 1.1634 BFGS: 29 02:25:31 -41.870213 1.1024 BFGS: 30 02:25:31 -41.892722 0.8919 BFGS: 31 02:25:31 -41.911367 0.8596 BFGS: 32 02:25:31 -41.929098 0.6548 BFGS: 33 02:25:31 -41.943578 0.5813 BFGS: 34 02:25:31 -41.956428 0.4274 BFGS: 35 02:25:31 -41.966879 0.3308 BFGS: 36 02:25:31 -41.975593 0.2103 BFGS: 37 02:25:31 -41.982453 0.1789 BFGS: 38 02:25:31 -41.987929 0.1783 BFGS: 39 02:25:31 -41.992077 0.1829 BFGS: 40 02:25:31 -41.995338 0.1575 BFGS: 41 02:25:31 -41.997908 0.1523 BFGS: 42 02:25:31 -42.000419 0.1779 BFGS: 43 02:25:31 -42.003364 0.2352 BFGS: 44 02:25:31 -42.008690 0.3520 BFGS: 45 02:25:31 -42.023466 0.4868 BFGS: 46 02:25:31 -42.039029 0.5560 BFGS: 47 02:25:31 -42.051452 0.5967 BFGS: 48 02:25:31 -42.061183 1.0695 BFGS: 49 02:25:31 -42.074032 0.5158 BFGS: 50 02:25:31 -42.079560 0.3309 BFGS: 51 02:25:31 -42.082890 0.2391 BFGS: 52 02:25:31 -42.086107 0.2446 BFGS: 53 02:25:31 -42.090021 0.2531 BFGS: 54 02:25:31 -42.094869 0.5320 BFGS: 55 02:25:31 -42.104806 0.2715 BFGS: 56 02:25:31 -42.106686 0.4335 BFGS: 57 02:25:31 -42.105838 0.5942 BFGS: 58 02:25:31 -42.109375 0.1394 BFGS: 59 02:25:31 -42.109951 0.0710 BFGS: 60 02:25:31 -42.110859 0.0987 BFGS: 61 02:25:31 -42.112133 0.1304 BFGS: 62 02:25:31 -42.113440 0.1488 BFGS: 63 02:25:31 -42.115091 0.2546 BFGS: 64 02:25:31 -42.117035 0.1226 BFGS: 65 02:25:31 -42.118837 0.4302 BFGS: 66 02:25:32 -42.120615 0.1599 BFGS: 67 02:25:32 -42.122304 0.0866 BFGS: 68 02:25:32 -42.122697 0.1210 BFGS: 69 02:25:32 -42.122798 0.0614 BFGS: 70 02:25:32 -42.122828 0.0248 BFGS: 71 02:25:32 -42.122863 0.0219 BFGS: 72 02:25:32 -42.122985 0.0626 BFGS: 73 02:25:32 -42.123156 0.0956 BFGS: 74 02:25:32 -42.123349 0.0851 BFGS: 75 02:25:32 -42.123427 0.0317 BFGS: 76 02:25:32 -42.123442 0.0126 BFGS: 77 02:25:32 -42.123461 0.0165 BFGS: 78 02:25:32 -42.123497 0.0400 BFGS: 79 02:25:32 -42.123575 0.0663 BFGS: 80 02:25:32 -42.123718 0.0818 BFGS: 81 02:25:32 -42.123895 0.0625 BFGS: 82 02:25:32 -42.124024 0.0199 BFGS: 83 02:25:32 -42.124068 0.0224 BFGS: 84 02:25:32 -42.124088 0.0277 BFGS: 85 02:25:32 -42.124114 0.0311 BFGS: 86 02:25:32 -42.124164 0.0332 BFGS: 87 02:25:32 -42.124268 0.0421 BFGS: 88 02:25:32 -42.124356 0.0537 BFGS: 89 02:25:32 -42.124417 0.0385 BFGS: 90 02:25:32 -42.124469 0.0245 BFGS: 91 02:25:32 -42.124487 0.0157 BFGS: 92 02:25:32 -42.124498 0.0145 BFGS: 93 02:25:32 -42.124527 0.0151 BFGS: 94 02:25:32 -42.124577 0.0220 BFGS: 95 02:25:32 -42.124707 0.0445 BFGS: 96 02:25:32 -42.124988 0.0739 BFGS: 97 02:25:32 -42.125532 0.1080 BFGS: 98 02:25:32 -42.126092 0.1197 BFGS: 99 02:25:32 -42.126685 0.1130 BFGS: 100 02:25:32 -42.127245 0.0852 BFGS: 101 02:25:32 -42.127662 0.0492 BFGS: 102 02:25:32 -42.127810 0.0633 BFGS: 103 02:25:32 -42.127775 0.1506 BFGS: 104 02:25:32 -42.128088 0.0596 BFGS: 105 02:25:32 -42.128296 0.0479 BFGS: 106 02:25:32 -42.128770 0.1144 BFGS: 107 02:25:32 -42.129495 0.1104 BFGS: 108 02:25:32 -42.130350 0.1272 BFGS: 109 02:25:32 -42.131089 0.1407 BFGS: 110 02:25:32 -42.131990 0.1589 BFGS: 111 02:25:32 -42.132716 0.1656 BFGS: 112 02:25:32 -42.133567 0.1693 BFGS: 113 02:25:32 -42.134315 0.1783 BFGS: 114 02:25:32 -42.135082 0.1774 BFGS: 115 02:25:32 -42.135834 0.1821 BFGS: 116 02:25:32 -42.136548 0.1799 BFGS: 117 02:25:32 -42.137274 0.1839 BFGS: 118 02:25:32 -42.137938 0.1808 BFGS: 119 02:25:32 -42.138643 0.1849 BFGS: 120 02:25:32 -42.139271 0.1833 BFGS: 121 02:25:32 -42.139941 0.1844 BFGS: 122 02:25:32 -42.140558 0.1859 BFGS: 123 02:25:33 -42.141201 0.1828 BFGS: 124 02:25:33 -42.141806 0.1883 BFGS: 125 02:25:33 -42.142423 0.1797 BFGS: 126 02:25:33 -42.143022 0.1871 BFGS: 127 02:25:33 -42.143607 0.1772 BFGS: 128 02:25:33 -42.144191 0.1811 BFGS: 129 02:25:33 -42.144746 0.1699 BFGS: 130 02:25:33 -42.145303 0.1714 BFGS: 131 02:25:33 -42.145816 0.1564 BFGS: 132 02:25:33 -42.146330 0.1550 BFGS: 133 02:25:33 -42.146786 0.1452 BFGS: 134 02:25:33 -42.147245 0.1207 BFGS: 135 02:25:33 -42.147626 0.1424 BFGS: 136 02:25:33 -42.148052 0.1250 BFGS: 137 02:25:33 -42.148371 0.1204 BFGS: 138 02:25:33 -42.148771 0.1465 BFGS: 139 02:25:33 -42.149180 0.0870 BFGS: 140 02:25:33 -42.149524 0.0974 BFGS: 141 02:25:33 -42.149788 0.0813 BFGS: 142 02:25:33 -42.150155 0.0671 BFGS: 143 02:25:33 -42.150653 0.0675 BFGS: 144 02:25:33 -42.151128 0.0760 BFGS: 145 02:25:33 -42.151613 0.0538 BFGS: 146 02:25:33 -42.152091 0.0533 BFGS: 147 02:25:33 -42.152468 0.0726 BFGS: 148 02:25:33 -42.152747 0.1364 BFGS: 149 02:25:33 -42.153239 0.0630 BFGS: 150 02:25:33 -42.153586 0.0529 BFGS: 151 02:25:33 -42.153980 0.0498 BFGS: 152 02:25:33 -42.154189 0.0699 BFGS: 153 02:25:33 -42.154385 0.0733 BFGS: 154 02:25:33 -42.154574 0.0529 BFGS: 155 02:25:33 -42.154681 0.0349 BFGS: 156 02:25:33 -42.154730 0.0300 BFGS: 157 02:25:33 -42.154763 0.0217 BFGS: 158 02:25:33 -42.154827 0.0280 BFGS: 159 02:25:33 -42.154928 0.0566 BFGS: 160 02:25:33 -42.155069 0.0500 BFGS: 161 02:25:33 -42.155234 0.0967 BFGS: 162 02:25:33 -42.155425 0.0680 BFGS: 163 02:25:33 -42.155749 0.0694 BFGS: 164 02:25:33 -42.156021 0.0250 BFGS: 165 02:25:33 -42.156191 0.0337 BFGS: 166 02:25:33 -42.156314 0.0468 BFGS: 167 02:25:33 -42.156382 0.0207 BFGS: 168 02:25:33 -42.156416 0.0123 BFGS: 169 02:25:33 -42.156430 0.0152 BFGS: 170 02:25:33 -42.156447 0.0170 BFGS: 171 02:25:33 -42.156481 0.0199 BFGS: 172 02:25:33 -42.156555 0.0278 BFGS: 173 02:25:33 -42.156705 0.0418 BFGS: 174 02:25:33 -42.156944 0.0562 BFGS: 175 02:25:33 -42.157148 0.0616 BFGS: 176 02:25:34 -42.157261 0.0452 BFGS: 177 02:25:34 -42.157313 0.0336 BFGS: 178 02:25:34 -42.157337 0.0247 BFGS: 179 02:25:34 -42.157381 0.0234 BFGS: 180 02:25:34 -42.157468 0.0521 BFGS: 181 02:25:34 -42.157664 0.0658 BFGS: 182 02:25:34 -42.157998 0.0930 BFGS: 183 02:25:34 -42.158330 0.0863 BFGS: 184 02:25:34 -42.158699 0.1108 BFGS: 185 02:25:34 -42.159035 0.0874 BFGS: 186 02:25:34 -42.159434 0.0954 BFGS: 187 02:25:34 -42.159827 0.0917 BFGS: 188 02:25:34 -42.160270 0.0911 BFGS: 189 02:25:34 -42.160670 0.0850 BFGS: 190 02:25:34 -42.161125 0.0896 BFGS: 191 02:25:34 -42.161450 0.0580 BFGS: 192 02:25:34 -42.161780 0.0913 BFGS: 193 02:25:34 -42.161779 0.1001 BFGS: 194 02:25:34 -42.162046 0.0690 BFGS: 195 02:25:34 -42.162192 0.0794 BFGS: 196 02:25:34 -42.162405 0.0349 BFGS: 197 02:25:34 -42.162513 0.0579 BFGS: 198 02:25:34 -42.162618 0.0506 BFGS: 199 02:25:34 -42.162751 0.0316 BFGS: 200 02:25:34 -42.162895 0.0624 BFGS: 201 02:25:34 -42.163076 0.0539 BFGS: 202 02:25:34 -42.163398 0.0610 BFGS: 203 02:25:34 -42.163832 0.0538 BFGS: 204 02:25:34 -42.164346 0.0537 BFGS: 205 02:25:34 -42.165039 0.0626 BFGS: 206 02:25:34 -42.165677 0.0426 BFGS: 207 02:25:34 -42.166501 0.0624 BFGS: 208 02:25:34 -42.167270 0.0517 BFGS: 209 02:25:34 -42.168102 0.0562 BFGS: 210 02:25:34 -42.168858 0.0511 BFGS: 211 02:25:34 -42.169670 0.0494 BFGS: 212 02:25:34 -42.170353 0.0516 BFGS: 213 02:25:34 -42.171112 0.0408 BFGS: 214 02:25:34 -42.171728 0.0520 BFGS: 215 02:25:34 -42.172364 0.0389 BFGS: 216 02:25:34 -42.172931 0.0525 BFGS: 217 02:25:34 -42.173439 0.0385 BFGS: 218 02:25:34 -42.173938 0.0495 BFGS: 219 02:25:34 -42.174330 0.0434 BFGS: 220 02:25:34 -42.174733 0.0420 BFGS: 221 02:25:34 -42.175028 0.0450 BFGS: 222 02:25:34 -42.175323 0.0386 BFGS: 223 02:25:34 -42.175550 0.0446 BFGS: 224 02:25:34 -42.175751 0.0352 BFGS: 225 02:25:34 -42.175924 0.0442 BFGS: 226 02:25:34 -42.176055 0.0307 BFGS: 227 02:25:34 -42.176185 0.0355 BFGS: 228 02:25:34 -42.176283 0.0314 BFGS: 229 02:25:35 -42.176378 0.0267 BFGS: 230 02:25:35 -42.176462 0.0255 BFGS: 231 02:25:35 -42.176548 0.0222 BFGS: 232 02:25:35 -42.176632 0.0188 BFGS: 233 02:25:35 -42.176719 0.0225 BFGS: 234 02:25:35 -42.176806 0.0287 BFGS: 235 02:25:35 -42.176898 0.0348 BFGS: 236 02:25:35 -42.176921 0.0691 BFGS: 237 02:25:35 -42.177021 0.0778 BFGS: 238 02:25:35 -42.177126 0.0827 BFGS: 239 02:25:35 -42.177231 0.0857 BFGS: 240 02:25:35 -42.177333 0.0968 BFGS: 241 02:25:35 -42.177438 0.1053 BFGS: 242 02:25:35 -42.177543 0.1129 BFGS: 243 02:25:35 -42.177655 0.1200 BFGS: 244 02:25:35 -42.177795 0.1126 BFGS: 245 02:25:35 -42.177943 0.1159 BFGS: 246 02:25:35 -42.178081 0.1255 BFGS: 247 02:25:35 -42.178221 0.1333 BFGS: 248 02:25:35 -42.178364 0.1436 BFGS: 249 02:25:35 -42.178510 0.1524 BFGS: 250 02:25:35 -42.178661 0.1624 BFGS: 251 02:25:35 -42.178818 0.1712 BFGS: 252 02:25:35 -42.178983 0.1808 BFGS: 253 02:25:35 -42.179154 0.1893 BFGS: 254 02:25:35 -42.179335 0.1985 BFGS: 255 02:25:35 -42.179524 0.2065 BFGS: 256 02:25:35 -42.179724 0.2152 BFGS: 257 02:25:35 -42.179936 0.2223 BFGS: 258 02:25:35 -42.180165 0.2307 BFGS: 259 02:25:35 -42.180408 0.2359 BFGS: 260 02:25:35 -42.180679 0.2441 BFGS: 261 02:25:35 -42.180965 0.2469 BFGS: 262 02:25:35 -42.181293 0.2537 BFGS: 263 02:25:35 -42.181615 0.2561 BFGS: 264 02:25:35 -42.181997 0.2556 BFGS: 265 02:25:35 -42.182437 0.2635 BFGS: 266 02:25:35 -42.182905 0.2526 BFGS: 267 02:25:35 -42.183460 0.2594 BFGS: 268 02:25:35 -42.184048 0.2493 BFGS: 269 02:25:35 -42.184751 0.2450 BFGS: 270 02:25:35 -42.185450 0.2318 BFGS: 271 02:25:35 -42.186293 0.2195 BFGS: 272 02:25:35 -42.187051 0.2026 BFGS: 273 02:25:35 -42.188030 0.1838 BFGS: 274 02:25:35 -42.189059 0.1672 BFGS: 275 02:25:35 -42.190386 0.1674 BFGS: 276 02:25:36 -42.191485 0.1545 BFGS: 277 02:25:36 -42.192587 0.1452 BFGS: 278 02:25:36 -42.193855 0.1041 BFGS: 279 02:25:36 -42.194669 0.1058 BFGS: 280 02:25:36 -42.195491 0.1241 BFGS: 281 02:25:36 -42.195912 0.1538 BFGS: 282 02:25:36 -42.196304 0.1462 BFGS: 283 02:25:36 -42.196858 0.1342 BFGS: 284 02:25:36 -42.197295 0.0959 BFGS: 285 02:25:36 -42.197973 0.1095 BFGS: 286 02:25:36 -42.199409 0.1321 BFGS: 287 02:25:36 -42.201588 0.2257 BFGS: 288 02:25:36 -42.203635 0.1744 BFGS: 289 02:25:36 -42.204998 0.2336 BFGS: 290 02:25:36 -42.206791 0.2139 BFGS: 291 02:25:36 -42.208635 0.1963 BFGS: 292 02:25:36 -42.210259 0.1700 BFGS: 293 02:25:36 -42.212197 0.1605 BFGS: 294 02:25:36 -42.213933 0.1350 BFGS: 295 02:25:36 -42.215645 0.1277 BFGS: 296 02:25:36 -42.217494 0.1006 BFGS: 297 02:25:36 -42.219046 0.1267 BFGS: 298 02:25:36 -42.220692 0.1178 BFGS: 299 02:25:36 -42.222188 0.1345 BFGS: 300 02:25:36 -42.223674 0.1126 BFGS: 301 02:25:36 -42.225059 0.1868 BFGS: 302 02:25:36 -42.226279 0.1640 BFGS: 303 02:25:36 -42.227534 0.1872 BFGS: 304 02:25:36 -42.228699 0.1812 BFGS: 305 02:25:36 -42.229716 0.1687 BFGS: 306 02:25:36 -42.231073 0.2239 BFGS: 307 02:25:36 -42.232143 0.1788 BFGS: 308 02:25:36 -42.233245 0.2278 BFGS: 309 02:25:36 -42.235027 0.2165 BFGS: 310 02:25:36 -42.236663 0.2282 BFGS: 311 02:25:36 -42.238446 0.1968 BFGS: 312 02:25:36 -42.239956 0.2436 BFGS: 313 02:25:36 -42.241637 0.1617 BFGS: 314 02:25:36 -42.242906 0.2469 BFGS: 315 02:25:36 -42.244319 0.2276 BFGS: 316 02:25:36 -42.245632 0.2204 BFGS: 317 02:25:36 -42.246889 0.1517 BFGS: 318 02:25:37 -42.247388 0.3032 BFGS: 319 02:25:37 -42.248410 0.0830 BFGS: 320 02:25:37 -42.249942 0.2674 BFGS: 321 02:25:37 -42.251892 0.2660 BFGS: 322 02:25:37 -42.254403 0.1632 BFGS: 323 02:25:37 -42.256174 0.1174 BFGS: 324 02:25:37 -42.254240 0.7192 BFGS: 325 02:25:37 -42.258137 0.2038 BFGS: 326 02:25:37 -42.258932 0.0829 BFGS: 327 02:25:37 -42.259841 0.1135 BFGS: 328 02:25:37 -42.261022 0.1055 BFGS: 329 02:25:37 -42.262052 0.1035 BFGS: 330 02:25:37 -42.263037 0.1459 BFGS: 331 02:25:37 -42.264145 0.2371 BFGS: 332 02:25:37 -42.265621 0.2310 BFGS: 333 02:25:37 -42.267733 0.1801 BFGS: 334 02:25:37 -42.269001 0.1127 BFGS: 335 02:25:37 -42.268846 0.3319 BFGS: 336 02:25:37 -42.270729 0.0804 BFGS: 337 02:25:37 -42.271275 0.0735 BFGS: 338 02:25:37 -42.272215 0.0970 BFGS: 339 02:25:37 -42.272905 0.0728 BFGS: 340 02:25:37 -42.273617 0.0451 BFGS: 341 02:25:37 -42.274322 0.0461 BFGS: 342 02:25:37 -42.275157 0.0521 BFGS: 343 02:25:37 -42.276157 0.0750 BFGS: 344 02:25:37 -42.277431 0.1066 BFGS: 345 02:25:37 -42.278838 0.1080 BFGS: 346 02:25:37 -42.280210 0.1447 BFGS: 347 02:25:37 -42.281396 0.1506 BFGS: 348 02:25:37 -42.282277 0.1061 BFGS: 349 02:25:37 -42.283103 0.1146 BFGS: 350 02:25:37 -42.283769 0.1226 BFGS: 351 02:25:37 -42.284287 0.1287 BFGS: 352 02:25:37 -42.284812 0.1384 BFGS: 353 02:25:37 -42.285360 0.1354 BFGS: 354 02:25:37 -42.285875 0.1234 BFGS: 355 02:25:37 -42.286354 0.1048 BFGS: 356 02:25:37 -42.286780 0.0854 BFGS: 357 02:25:37 -42.287161 0.0791 BFGS: 358 02:25:37 -42.287526 0.1327 BFGS: 359 02:25:38 -42.287840 0.0899 BFGS: 360 02:25:38 -42.288372 0.1147 BFGS: 361 02:25:38 -42.289983 0.1859 BFGS: 362 02:25:38 -42.291182 0.1484 BFGS: 363 02:25:38 -42.292546 0.1760 BFGS: 364 02:25:38 -42.293427 0.2149 BFGS: 365 02:25:38 -42.294260 0.1203 BFGS: 366 02:25:38 -42.294679 0.0695 BFGS: 367 02:25:38 -42.294868 0.0599 BFGS: 368 02:25:38 -42.295089 0.0736 BFGS: 369 02:25:38 -42.295331 0.0878 BFGS: 370 02:25:38 -42.295678 0.1153 BFGS: 371 02:25:38 -42.296103 0.1292 BFGS: 372 02:25:38 -42.296626 0.1473 BFGS: 373 02:25:38 -42.297243 0.1527 BFGS: 374 02:25:38 -42.298104 0.1614 BFGS: 375 02:25:38 -42.298986 0.1956 BFGS: 376 02:25:38 -42.300094 0.2977 BFGS: 377 02:25:38 -42.301347 0.3441 BFGS: 378 02:25:38 -42.302878 0.1396 BFGS: 379 02:25:38 -42.304013 0.2502 BFGS: 380 02:25:38 -42.304786 0.1017 BFGS: 381 02:25:38 -42.305509 0.1456 BFGS: 382 02:25:38 -42.306600 0.1690 BFGS: 383 02:25:38 -42.307489 0.1967 BFGS: 384 02:25:38 -42.308457 0.0921 BFGS: 385 02:25:38 -42.309008 0.1631 BFGS: 386 02:25:38 -42.309838 0.1107 BFGS: 387 02:25:38 -42.310415 0.1160 BFGS: 388 02:25:38 -42.311042 0.0931 BFGS: 389 02:25:38 -42.311568 0.0990 BFGS: 390 02:25:38 -42.312142 0.1047 BFGS: 391 02:25:38 -42.312636 0.1175 BFGS: 392 02:25:38 -42.313220 0.1195 BFGS: 393 02:25:39 -42.313890 0.1267 BFGS: 394 02:25:39 -42.314637 0.1468 BFGS: 395 02:25:39 -42.315486 0.1885 BFGS: 396 02:25:39 -42.316432 0.2364 BFGS: 397 02:25:39 -42.317447 0.2952 BFGS: 398 02:25:39 -42.318619 0.3040 BFGS: 399 02:25:39 -42.320013 0.4008 BFGS: 400 02:25:39 -42.321646 0.3770 BFGS: 401 02:25:39 -42.323875 0.3470 BFGS: 402 02:25:39 -42.327022 0.3998 BFGS: 403 02:25:39 -42.328597 0.4053 BFGS: 404 02:25:39 -42.330637 0.2428 BFGS: 405 02:25:39 -42.332864 0.3475 BFGS: 406 02:25:39 -42.335091 0.3429 BFGS: 407 02:25:39 -42.336789 0.3062 BFGS: 408 02:25:39 -42.338351 0.2533 BFGS: 409 02:25:39 -42.339195 0.4044 BFGS: 410 02:25:39 -42.339938 0.1922 BFGS: 411 02:25:39 -42.341405 0.1425 BFGS: 412 02:25:39 -42.342761 0.2953 BFGS: 413 02:25:39 -42.343577 0.2735 BFGS: 414 02:25:39 -42.345084 0.3805 BFGS: 415 02:25:39 -42.347099 0.2983 BFGS: 416 02:25:39 -42.349131 0.4043 BFGS: 417 02:25:39 -42.350969 0.2617 BFGS: 418 02:25:39 -42.352143 0.3155 BFGS: 419 02:25:39 -42.353325 0.2841 BFGS: 420 02:25:39 -42.354511 0.2533 BFGS: 421 02:25:39 -42.355598 0.2415 BFGS: 422 02:25:39 -42.356816 0.1827 BFGS: 423 02:25:39 -42.357723 0.2623 BFGS: 424 02:25:39 -42.358959 0.1840 BFGS: 425 02:25:39 -42.360038 0.2020 BFGS: 426 02:25:40 -42.361511 0.0827 BFGS: 427 02:25:40 -42.362219 0.1837 BFGS: 428 02:25:40 -42.363036 0.1068 BFGS: 429 02:25:40 -42.363540 0.1511 BFGS: 430 02:25:40 -42.364165 0.0382 BFGS: 431 02:25:40 -42.364569 0.0561 BFGS: 432 02:25:40 -42.364900 0.0890 BFGS: 433 02:25:40 -42.365072 0.0781 BFGS: 434 02:25:40 -42.365573 0.1012 BFGS: 435 02:25:40 -42.366285 0.1101 BFGS: 436 02:25:40 -42.366952 0.1162 BFGS: 437 02:25:40 -42.367601 0.1229 BFGS: 438 02:25:40 -42.368310 0.1093 BFGS: 439 02:25:40 -42.368947 0.1691 BFGS: 440 02:25:40 -42.369743 0.1396 BFGS: 441 02:25:40 -42.370588 0.1832 BFGS: 442 02:25:40 -42.371682 0.1467 BFGS: 443 02:25:40 -42.372847 0.1907 BFGS: 444 02:25:40 -42.374252 0.1403 BFGS: 445 02:25:40 -42.375119 0.1600 BFGS: 446 02:25:40 -42.375922 0.1118 BFGS: 447 02:25:40 -42.376505 0.0982 BFGS: 448 02:25:40 -42.376898 0.0374 BFGS: 449 02:25:40 -42.377162 0.0469 BFGS: 450 02:25:40 -42.377422 0.0837 BFGS: 451 02:25:40 -42.377691 0.0495 BFGS: 452 02:25:40 -42.377776 0.0266 BFGS: 453 02:25:40 -42.377812 0.0242 BFGS: 454 02:25:40 -42.377868 0.0345 BFGS: 455 02:25:40 -42.377936 0.0372 BFGS: 456 02:25:40 -42.377983 0.0439 BFGS: 457 02:25:40 -42.378022 0.0558 BFGS: 458 02:25:40 -42.378066 0.0585 BFGS: 459 02:25:41 -42.378161 0.0627 BFGS: 460 02:25:41 -42.378361 0.0787 BFGS: 461 02:25:41 -42.378642 0.0859 BFGS: 462 02:25:41 -42.379470 0.2276 BFGS: 463 02:25:41 -42.380040 0.2714 BFGS: 464 02:25:41 -42.380790 0.0886 BFGS: 465 02:25:41 -42.381515 0.0933 BFGS: 466 02:25:41 -42.381835 0.1602 BFGS: 467 02:25:41 -42.382061 0.1057 BFGS: 468 02:25:41 -42.382168 0.1138 BFGS: 469 02:25:41 -42.382313 0.0941 BFGS: 470 02:25:41 -42.382494 0.0947 BFGS: 471 02:25:41 -42.382731 0.0821 BFGS: 472 02:25:41 -42.382906 0.0390 BFGS: 473 02:25:41 -42.383005 0.0335 BFGS: 474 02:25:41 -42.383080 0.0577 BFGS: 475 02:25:41 -42.383167 0.0441 BFGS: 476 02:25:41 -42.383327 0.0596 BFGS: 477 02:25:41 -42.383670 0.0666 BFGS: 478 02:25:41 -42.383981 0.0517 BFGS: 479 02:25:41 -42.384131 0.0640 BFGS: 480 02:25:41 -42.384268 0.0411 BFGS: 481 02:25:41 -42.384321 0.0281 BFGS: 482 02:25:41 -42.384379 0.0339 BFGS: 483 02:25:41 -42.384462 0.0349 BFGS: 484 02:25:41 -42.384628 0.0526 BFGS: 485 02:25:41 -42.384929 0.0530 BFGS: 486 02:25:41 -42.385380 0.0975 BFGS: 487 02:25:41 -42.385918 0.1375 BFGS: 488 02:25:41 -42.386845 0.1397 BFGS: 489 02:25:41 -42.387606 0.1478 BFGS: 490 02:25:41 -42.387655 0.1909 BFGS: 491 02:25:42 -42.388294 0.1409 BFGS: 492 02:25:42 -42.388338 0.0834 BFGS: 493 02:25:42 -42.388502 0.0327 BFGS: 494 02:25:42 -42.388535 0.0444 BFGS: 495 02:25:42 -42.388578 0.0367 BFGS: 496 02:25:42 -42.388598 0.0143 BFGS: 497 02:25:42 -42.388606 0.0091 BFGS: 498 02:25:42 -42.388607 0.0086 BFGS: 499 02:25:42 -42.388609 0.0081 BFGS: 500 02:25:42 -42.388612 0.0061 BFGS: 501 02:25:42 -42.388616 0.0063 BFGS: 502 02:25:42 -42.388619 0.0067 BFGS: 503 02:25:42 -42.388620 0.0075 BFGS: 504 02:25:42 -42.388622 0.0081 BFGS: 505 02:25:42 -42.388626 0.0097 BFGS: 506 02:25:42 -42.388633 0.0117 BFGS: 507 02:25:42 -42.388649 0.0155 BFGS: 508 02:25:42 -42.388685 0.0224 BFGS: 509 02:25:42 -42.388764 0.0317 BFGS: 510 02:25:42 -42.388894 0.0517 BFGS: 511 02:25:42 -42.389038 0.0678 BFGS: 512 02:25:42 -42.389193 0.0136 BFGS: 513 02:25:42 -42.389196 0.0399 BFGS: 514 02:25:42 -42.389205 0.0471 BFGS: 515 02:25:42 -42.389219 0.0270 BFGS: 516 02:25:42 -42.389227 0.0078 BFGS: 517 02:25:42 -42.389227 0.0060 BFGS: 518 02:25:42 -42.389227 0.0048 BFGS: 519 02:25:42 -42.389228 0.0040 BFGS: 520 02:25:42 -42.389228 0.0040 BFGS: 521 02:25:42 -42.389228 0.0041 BFGS: 522 02:25:43 -42.389228 0.0049 BFGS: 523 02:25:43 -42.389228 0.0050 BFGS: 524 02:25:43 -42.389228 0.0054 BFGS: 525 02:25:43 -42.389228 0.0058 BFGS: 526 02:25:43 -42.389228 0.0066 BFGS: 527 02:25:43 -42.389229 0.0080 BFGS: 528 02:25:43 -42.389230 0.0102 BFGS: 529 02:25:43 -42.389232 0.0128 BFGS: 530 02:25:43 -42.389236 0.0158 BFGS: 531 02:25:43 -42.389243 0.0207 BFGS: 532 02:25:43 -42.389260 0.0288 BFGS: 533 02:25:43 -42.389295 0.0369 BFGS: 534 02:25:43 -42.389343 0.0414 BFGS: 535 02:25:43 -42.389395 0.0427 BFGS: 536 02:25:43 -42.389450 0.0411 BFGS: 537 02:25:43 -42.389505 0.0359 BFGS: 538 02:25:43 -42.389554 0.0244 BFGS: 539 02:25:43 -42.389580 0.0056 BFGS: 540 02:25:43 -42.389582 0.0047 BFGS: 541 02:25:43 -42.389582 0.0018 BFGS: 542 02:25:43 -42.389582 0.0005 BFGS: 543 02:25:43 -42.389582 0.0002 BFGS: 544 02:25:43 -42.389582 0.0000 BFGS: 545 02:25:43 -42.389582 0.0000 BFGS: 546 02:25:43 -42.389582 0.0000 BFGS: 547 02:25:43 -42.389582 0.0000 BFGS: 548 02:25:43 -42.389582 0.0000 BFGS: 549 02:25:43 -42.389582 0.0000 BFGS: 550 02:25:43 -42.389582 0.0000 BFGS: 551 02:25:43 -42.389582 0.0000 BFGS: 552 02:25:44 -42.389582 0.0000 BFGS: 553 02:25:44 -42.389582 0.0000 Minimization converged after 553 steps. Maximum force component: 4.578165230786425e-09 eV/Angstrom Maximum stress component: 1.1160845721912061e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.88934111 0.90454514 0.36044554] [0.11065889 0.40454514 0.63955446] [0.42334958 0.24464415 0.10065634] [0.57665042 0.74464415 0.89934366] [0.92334958 0.24464415 0.89934366] [0.07665042 0.74464415 0.10065634] [0.61065889 0.40454514 0.36044554] [0.38934111 0.90454514 0.63955446] [0.57772283 0.22581071 0.25550758] [0.42227717 0.72581071 0.74449242] [0.07772283 0.22581071 0.74449242] [0.92227717 0.72581071 0.25550758]] cellpar = Cell([[5.291903751474392, 9.44507081435629e-18, 1.69674800167136], [4.9709152476294726e-17, 5.24474262303744, 1.1551385440677226e-16], [-1.0938040844575607, 1.3308829446701815e-17, 3.411411669397876]]) forces = [[ 3.55093406e-09 -2.25975804e-09 -1.55002891e-09] [-3.55093406e-09 -2.25975804e-09 1.55002891e-09] [-1.30774752e-09 -1.57790409e-09 -1.55846265e-09] [ 1.30774752e-09 -1.57790409e-09 1.55846265e-09] [ 4.57816523e-09 2.21882817e-09 -1.90139741e-09] [-4.57816523e-09 2.21882817e-09 1.90139741e-09] [ 1.26663433e-09 2.22163744e-09 2.07713079e-09] [-1.26663433e-09 2.22163744e-09 -2.07713079e-09] [-2.87054628e-10 -4.50996787e-10 -5.74101403e-10] [ 2.87054628e-10 -4.50996787e-10 5.74101403e-10] [-8.74157591e-10 -1.51806190e-10 3.13530618e-10] [ 8.74157591e-10 -1.51806190e-10 -3.13530618e-10]] stress = [ 1.11608457e-10 2.99491565e-11 -2.73781215e-11 -5.82324215e-27 -7.61744311e-11 -6.17543142e-28] energy per atom = -3.5036372310538346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oP12_29_2a_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.