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 15:56:41 -44.359350 0.806783 BFGS: 1 15:56:41 -44.420422 0.617240 BFGS: 2 15:56:41 -44.531364 0.247488 BFGS: 3 15:56:42 -44.537226 0.188401 BFGS: 4 15:56:42 -44.544311 0.203107 BFGS: 5 15:56:42 -44.549217 0.204184 BFGS: 6 15:56:43 -44.560426 0.323873 BFGS: 7 15:56:43 -44.575704 0.404960 BFGS: 8 15:56:44 -44.595376 0.315829 BFGS: 9 15:56:44 -44.610684 0.331208 BFGS: 10 15:56:45 -44.620032 0.241385 BFGS: 11 15:56:45 -44.625304 0.152618 BFGS: 12 15:56:45 -44.628340 0.147917 BFGS: 13 15:56:46 -44.633197 0.182886 BFGS: 14 15:56:46 -44.640310 0.219764 BFGS: 15 15:56:47 -44.651971 0.300839 BFGS: 16 15:56:47 -44.661867 0.307782 BFGS: 17 15:56:48 -44.672029 0.295871 BFGS: 18 15:56:49 -44.683059 0.297948 BFGS: 19 15:56:49 -44.692835 0.264337 BFGS: 20 15:56:50 -44.700300 0.233817 BFGS: 21 15:56:50 -44.707149 0.250376 BFGS: 22 15:56:51 -44.714706 0.284325 BFGS: 23 15:56:51 -44.722493 0.302793 BFGS: 24 15:56:51 -44.730738 0.312692 BFGS: 25 15:56:52 -44.739334 0.317509 BFGS: 26 15:56:52 -44.748189 0.319340 BFGS: 27 15:56:53 -44.757405 0.318896 BFGS: 28 15:56:53 -44.766864 0.318069 BFGS: 29 15:56:54 -44.776292 0.316211 BFGS: 30 15:56:54 -44.786132 0.314055 BFGS: 31 15:56:55 -44.796733 0.311784 BFGS: 32 15:56:55 -44.806562 0.309084 BFGS: 33 15:56:56 -44.816692 0.305590 BFGS: 34 15:56:56 -44.826791 0.302797 BFGS: 35 15:56:57 -44.837248 0.302204 BFGS: 36 15:56:57 -44.847548 0.304064 BFGS: 37 15:56:58 -44.858842 0.309495 BFGS: 38 15:56:58 -44.869350 0.309924 BFGS: 39 15:56:59 -44.881189 0.317493 BFGS: 40 15:57:00 -44.892105 0.316468 BFGS: 41 15:57:00 -44.904237 0.328278 BFGS: 42 15:57:00 -44.915413 0.335501 BFGS: 43 15:57:00 -44.928087 0.348081 BFGS: 44 15:57:00 -44.940135 0.355829 BFGS: 45 15:57:00 -44.953348 0.367257 BFGS: 46 15:57:00 -44.965308 0.374549 BFGS: 47 15:57:01 -44.979893 0.385068 BFGS: 48 15:57:01 -44.992501 0.389430 BFGS: 49 15:57:01 -45.005583 0.396450 BFGS: 50 15:57:02 -45.019932 0.398852 BFGS: 51 15:57:02 -45.033723 0.395545 BFGS: 52 15:57:02 -45.047655 0.391711 BFGS: 53 15:57:03 -45.060486 0.371430 BFGS: 54 15:57:03 -45.073246 0.365734 BFGS: 55 15:57:03 -45.086276 0.316567 BFGS: 56 15:57:03 -45.096656 0.262659 BFGS: 57 15:57:04 -45.106726 0.242171 BFGS: 58 15:57:04 -45.116217 0.243636 BFGS: 59 15:57:05 -45.124565 0.241498 BFGS: 60 15:57:05 -45.132577 0.239959 BFGS: 61 15:57:05 -45.140355 0.236825 BFGS: 62 15:57:05 -45.148487 0.244919 BFGS: 63 15:57:06 -45.156531 0.252580 BFGS: 64 15:57:06 -45.165948 0.259922 BFGS: 65 15:57:07 -45.174860 0.265736 BFGS: 66 15:57:07 -45.185116 0.272249 BFGS: 67 15:57:07 -45.195682 0.283244 BFGS: 68 15:57:08 -45.205102 0.284185 BFGS: 69 15:57:08 -45.217679 0.289304 BFGS: 70 15:57:08 -45.228124 0.281953 BFGS: 71 15:57:09 -45.241860 0.282998 BFGS: 72 15:57:09 -45.254567 0.274073 BFGS: 73 15:57:09 -45.270668 0.266542 BFGS: 74 15:57:10 -45.286091 0.241580 BFGS: 75 15:57:10 -45.305245 0.212289 BFGS: 76 15:57:10 -45.319703 0.188772 BFGS: 77 15:57:11 -45.327392 0.204521 BFGS: 78 15:57:11 -45.332793 0.217257 BFGS: 79 15:57:11 -45.338961 0.223195 BFGS: 80 15:57:12 -45.344100 0.220429 BFGS: 81 15:57:12 -45.350336 0.213868 BFGS: 82 15:57:13 -45.357450 0.203670 BFGS: 83 15:57:13 -45.366221 0.192083 BFGS: 84 15:57:13 -45.378961 0.187174 BFGS: 85 15:57:14 -45.396792 0.205171 BFGS: 86 15:57:14 -45.416758 0.228316 BFGS: 87 15:57:15 -45.437542 0.278136 BFGS: 88 15:57:15 -45.453798 0.307706 BFGS: 89 15:57:15 -45.468693 0.325766 BFGS: 90 15:57:16 -45.482559 0.337859 BFGS: 91 15:57:16 -45.497516 0.345255 BFGS: 92 15:57:17 -45.513484 0.347420 BFGS: 93 15:57:17 -45.527970 0.343061 BFGS: 94 15:57:18 -45.544483 0.324486 BFGS: 95 15:57:18 -45.561747 0.317315 BFGS: 96 15:57:18 -45.579596 0.298564 BFGS: 97 15:57:19 -45.597793 0.290231 BFGS: 98 15:57:19 -45.616320 0.280634 BFGS: 99 15:57:19 -45.635693 0.268676 BFGS: 100 15:57:20 -45.640002 0.267583 BFGS: 101 15:57:20 -45.654148 0.286252 BFGS: 102 15:57:21 -45.669385 0.249247 BFGS: 103 15:57:21 -45.680847 0.243753 BFGS: 104 15:57:22 -45.686801 0.211797 BFGS: 105 15:57:22 -45.692797 0.207341 BFGS: 106 15:57:22 -45.700943 0.193186 BFGS: 107 15:57:23 -45.708721 0.191103 BFGS: 108 15:57:23 -45.724082 0.224760 BFGS: 109 15:57:24 -45.735176 0.221040 BFGS: 110 15:57:24 -45.747492 0.215513 BFGS: 111 15:57:25 -45.760205 0.202964 BFGS: 112 15:57:25 -45.772069 0.201072 BFGS: 113 15:57:25 -45.783020 0.167664 BFGS: 114 15:57:25 -45.792980 0.169935 BFGS: 115 15:57:26 -45.799623 0.173545 BFGS: 116 15:57:26 -45.805156 0.190976 BFGS: 117 15:57:26 -45.812303 0.191285 BFGS: 118 15:57:27 -45.824696 0.238806 BFGS: 119 15:57:27 -45.840301 0.262320 BFGS: 120 15:57:28 -45.862175 0.316124 BFGS: 121 15:57:28 -45.880529 0.315287 BFGS: 122 15:57:28 -45.896074 0.293331 BFGS: 123 15:57:29 -45.909913 0.246609 BFGS: 124 15:57:29 -45.921569 0.188626 BFGS: 125 15:57:29 -45.930792 0.189475 BFGS: 126 15:57:30 -45.959382 0.177966 BFGS: 127 15:57:30 -45.967568 0.226230 BFGS: 128 15:57:31 -45.976974 0.255587 BFGS: 129 15:57:31 -45.991210 0.267790 BFGS: 130 15:57:32 -46.003957 0.234084 BFGS: 131 15:57:32 -46.015521 0.286176 BFGS: 132 15:57:32 -46.027353 0.381339 BFGS: 133 15:57:33 -46.038013 0.468907 BFGS: 134 15:57:33 -46.047499 0.556771 BFGS: 135 15:57:33 -46.057988 0.583579 BFGS: 136 15:57:34 -46.071768 0.493970 BFGS: 137 15:57:34 -46.068943 0.324386 BFGS: 138 15:57:34 -46.079220 0.293950 BFGS: 139 15:57:35 -46.091939 0.157077 BFGS: 140 15:57:35 -46.103809 0.151299 BFGS: 141 15:57:35 -46.108282 0.150853 BFGS: 142 15:57:36 -46.111553 0.123019 BFGS: 143 15:57:36 -46.114123 0.127086 BFGS: 144 15:57:37 -46.116660 0.136582 BFGS: 145 15:57:37 -46.118821 0.186063 BFGS: 146 15:57:37 -46.123981 0.191783 BFGS: 147 15:57:38 -46.129992 0.239425 BFGS: 148 15:57:38 -46.137181 0.318239 BFGS: 149 15:57:38 -46.144367 0.367312 BFGS: 150 15:57:38 -46.152255 0.392693 BFGS: 151 15:57:39 -46.161227 0.414276 BFGS: 152 15:57:39 -46.169169 0.430024 BFGS: 153 15:57:40 -46.177259 0.430497 BFGS: 154 15:57:40 -46.184742 0.426061 BFGS: 155 15:57:40 -46.192556 0.411628 BFGS: 156 15:57:41 -46.200176 0.401353 BFGS: 157 15:57:41 -46.207684 0.382598 BFGS: 158 15:57:41 -46.214515 0.361692 BFGS: 159 15:57:41 -46.221244 0.329429 BFGS: 160 15:57:41 -46.227403 0.302993 BFGS: 161 15:57:42 -46.234316 0.235910 BFGS: 162 15:57:42 -46.239129 0.191786 BFGS: 163 15:57:42 -46.243467 0.128748 BFGS: 164 15:57:42 -46.246294 0.126400 BFGS: 165 15:57:42 -46.248682 0.082877 BFGS: 166 15:57:42 -46.249992 0.104416 BFGS: 167 15:57:42 -46.252002 0.122470 BFGS: 168 15:57:42 -46.255536 0.118783 BFGS: 169 15:57:43 -46.256781 0.126625 BFGS: 170 15:57:43 -46.259313 0.125650 BFGS: 171 15:57:43 -46.263420 0.200991 BFGS: 172 15:57:43 -46.267554 0.235926 BFGS: 173 15:57:44 -46.272387 0.204066 BFGS: 174 15:57:44 -46.276404 0.118700 BFGS: 175 15:57:44 -46.280393 0.128605 BFGS: 176 15:57:44 -46.282033 0.099165 BFGS: 177 15:57:44 -46.283954 0.120576 BFGS: 178 15:57:45 -46.286210 0.134052 BFGS: 179 15:57:45 -46.288787 0.132736 BFGS: 180 15:57:45 -46.290921 0.069364 BFGS: 181 15:57:45 -46.292902 0.091054 BFGS: 182 15:57:45 -46.294408 0.075922 BFGS: 183 15:57:46 -46.295870 0.073440 BFGS: 184 15:57:46 -46.297973 0.086382 BFGS: 185 15:57:46 -46.300898 0.089026 BFGS: 186 15:57:46 -46.303695 0.075377 BFGS: 187 15:57:47 -46.305115 0.055763 BFGS: 188 15:57:47 -46.305383 0.035678 BFGS: 189 15:57:47 -46.305825 0.042280 BFGS: 190 15:57:47 -46.306287 0.041792 BFGS: 191 15:57:47 -46.306722 0.047895 BFGS: 192 15:57:48 -46.307397 0.053845 BFGS: 193 15:57:48 -46.307973 0.051768 BFGS: 194 15:57:48 -46.309093 0.042394 BFGS: 195 15:57:48 -46.310198 0.059739 BFGS: 196 15:57:49 -46.310944 0.062663 BFGS: 197 15:57:49 -46.311264 0.031327 BFGS: 198 15:57:49 -46.311222 0.027628 BFGS: 199 15:57:50 -46.310925 0.032004 BFGS: 200 15:57:50 -46.311111 0.035682 BFGS: 201 15:57:50 -46.311184 0.044466 BFGS: 202 15:57:50 -46.311509 0.032410 BFGS: 203 15:57:51 -46.311728 0.028174 BFGS: 204 15:57:51 -46.312117 0.026179 BFGS: 205 15:57:51 -46.312617 0.030304 BFGS: 206 15:57:52 -46.313345 0.038866 BFGS: 207 15:57:52 -46.313915 0.040492 BFGS: 208 15:57:52 -46.314383 0.036760 BFGS: 209 15:57:53 -46.314515 0.027642 BFGS: 210 15:57:53 -46.314783 0.027132 BFGS: 211 15:57:53 -46.314917 0.052262 BFGS: 212 15:57:54 -46.315562 0.059994 BFGS: 213 15:57:54 -46.316400 0.059418 BFGS: 214 15:57:54 -46.316902 0.052874 BFGS: 215 15:57:54 -46.317518 0.046499 BFGS: 216 15:57:55 -46.318093 0.044770 BFGS: 217 15:57:55 -46.319273 0.047158 BFGS: 218 15:57:55 -46.319740 0.053971 BFGS: 219 15:57:56 -46.319824 0.057200 BFGS: 220 15:57:56 -46.320508 0.064507 BFGS: 221 15:57:57 -46.320675 0.067028 BFGS: 222 15:57:57 -46.321399 0.072578 BFGS: 223 15:57:57 -46.323364 0.080620 BFGS: 224 15:57:57 -46.324092 0.081159 BFGS: 225 15:57:58 -46.326007 0.088370 BFGS: 226 15:57:58 -46.328296 0.092376 BFGS: 227 15:57:58 -46.330504 0.167669 BFGS: 228 15:57:59 -46.331997 0.200826 BFGS: 229 15:57:59 -46.334458 0.162871 BFGS: 230 15:57:59 -46.336272 0.135413 BFGS: 231 15:58:00 -46.338451 0.108144 BFGS: 232 15:58:00 -46.340321 0.109782 BFGS: 233 15:58:00 -46.343865 0.111436 BFGS: 234 15:58:01 -46.345195 0.113861 BFGS: 235 15:58:01 -46.348229 0.115762 BFGS: 236 15:58:01 -46.350334 0.116808 BFGS: 237 15:58:01 -46.352725 0.118779 BFGS: 238 15:58:02 -46.355125 0.118713 BFGS: 239 15:58:02 -46.358761 0.118724 BFGS: 240 15:58:02 -46.383830 0.126678 BFGS: 241 15:58:03 -46.391979 0.120422 BFGS: 242 15:58:03 -46.400336 0.136380 BFGS: 243 15:58:03 -46.408196 0.115597 BFGS: 244 15:58:03 -46.414918 0.120252 BFGS: 245 15:58:04 -46.421214 0.113796 BFGS: 246 15:58:04 -46.426751 0.125585 BFGS: 247 15:58:04 -46.432567 0.128942 BFGS: 248 15:58:04 -46.437891 0.146061 BFGS: 249 15:58:05 -46.442758 0.161919 BFGS: 250 15:58:05 -46.448433 0.186435 BFGS: 251 15:58:05 -46.453259 0.182218 BFGS: 252 15:58:05 -46.457596 0.182171 BFGS: 253 15:58:06 -46.461948 0.174918 BFGS: 254 15:58:06 -46.465815 0.156747 BFGS: 255 15:58:06 -46.469955 0.143851 BFGS: 256 15:58:06 -46.472714 0.116210 BFGS: 257 15:58:07 -46.474776 0.101743 BFGS: 258 15:58:07 -46.477020 0.075268 BFGS: 259 15:58:07 -46.479213 0.058835 BFGS: 260 15:58:07 -46.481403 0.059641 BFGS: 261 15:58:07 -46.482378 0.058004 BFGS: 262 15:58:08 -46.482752 0.056341 BFGS: 263 15:58:08 -46.483997 0.053786 BFGS: 264 15:58:08 -46.488182 0.086149 BFGS: 265 15:58:08 -46.490233 0.054059 BFGS: 266 15:58:09 -46.490633 0.049399 BFGS: 267 15:58:09 -46.491569 0.055226 BFGS: 268 15:58:09 -46.492318 0.061703 BFGS: 269 15:58:09 -46.493227 0.093040 BFGS: 270 15:58:09 -46.496595 0.084697 BFGS: 271 15:58:10 -46.499430 0.081699 BFGS: 272 15:58:10 -46.502450 0.069778 BFGS: 273 15:58:10 -46.504833 0.115901 BFGS: 274 15:58:10 -46.507264 0.079153 BFGS: 275 15:58:10 -46.508918 0.056716 BFGS: 276 15:58:11 -46.509786 0.030288 BFGS: 277 15:58:11 -46.510102 0.021753 BFGS: 278 15:58:11 -46.510342 0.010453 BFGS: 279 15:58:11 -46.510411 0.011183 BFGS: 280 15:58:12 -46.510591 0.011569 BFGS: 281 15:58:12 -46.510726 0.009633 BFGS: 282 15:58:12 -46.510740 0.007886 BFGS: 283 15:58:12 -46.510607 0.008385 BFGS: 284 15:58:13 -46.510502 0.010424 BFGS: 285 15:58:13 -46.510506 0.012162 BFGS: 286 15:58:13 -46.510511 0.013369 BFGS: 287 15:58:13 -46.510518 0.014221 BFGS: 288 15:58:14 -46.510530 0.014750 BFGS: 289 15:58:14 -46.510557 0.015620 BFGS: 290 15:58:15 -46.510612 0.017796 BFGS: 291 15:58:15 -46.510718 0.022656 BFGS: 292 15:58:16 -46.510940 0.029120 BFGS: 293 15:58:16 -46.510633 0.031436 BFGS: 294 15:58:16 -46.510174 0.035031 BFGS: 295 15:58:17 -46.510145 0.016315 BFGS: 296 15:58:17 -46.510743 0.016566 BFGS: 297 15:58:18 -46.510774 0.011891 BFGS: 298 15:58:18 -46.510800 0.003635 BFGS: 299 15:58:19 -46.510800 0.000816 BFGS: 300 15:58:19 -46.510801 0.000377 BFGS: 301 15:58:19 -46.510800 0.000212 BFGS: 302 15:58:20 -46.510799 0.000162 BFGS: 303 15:58:20 -46.510799 0.000138 BFGS: 304 15:58:21 -46.510799 0.000070 BFGS: 305 15:58:21 -46.510799 0.000021 BFGS: 306 15:58:21 -46.510799 0.000004 BFGS: 307 15:58:22 -46.510799 0.000001 BFGS: 308 15:58:22 -46.510799 0.000000 BFGS: 309 15:58:22 -46.510799 0.000000 BFGS: 310 15:58:22 -46.510799 0.000000 BFGS: 311 15:58:23 -46.510799 0.000000 BFGS: 312 15:58:23 -46.510799 0.000000 BFGS: 313 15:58:23 -46.510799 0.000000 BFGS: 314 15:58:24 -46.510799 0.000000 BFGS: 315 15:58:24 -46.510799 0.000000 BFGS: 316 15:58:24 -46.510799 0.000000 BFGS: 317 15:58:25 -46.510799 0.000000 BFGS: 318 15:58:25 -46.510799 0.000000 BFGS: 319 15:58:25 -46.510799 0.000000 BFGS: 320 15:58:25 -46.510799 0.000000 BFGS: 321 15:58:25 -46.510799 0.000000 BFGS: 322 15:58:26 -46.510799 0.000000 BFGS: 323 15:58:26 -46.510799 0.000000 BFGS: 324 15:58:26 -46.510799 0.000000 BFGS: 325 15:58:26 -46.510799 0.000000 BFGS: 326 15:58:26 -46.510799 0.000000 BFGS: 327 15:58:27 -46.510799 0.000000 BFGS: 328 15:58:27 -46.510799 0.000000 BFGS: 329 15:58:27 -46.510799 0.000000 BFGS: 330 15:58:28 -46.510799 0.000000 BFGS: 331 15:58:28 -46.510799 0.000000 BFGS: 332 15:58:28 -46.510799 0.000000 BFGS: 333 15:58:28 -46.510799 0.000000 BFGS: 334 15:58:28 -46.510799 0.000000 BFGS: 335 15:58:29 -46.510799 0.000000 BFGS: 336 15:58:29 -46.510799 0.000000 BFGS: 337 15:58:29 -46.510799 0.000000 BFGS: 338 15:58:29 -46.510799 0.000000 BFGS: 339 15:58:30 -46.510799 0.000000 BFGS: 340 15:58:30 -46.510799 0.000000 BFGS: 341 15:58:30 -46.510799 0.000000 BFGS: 342 15:58:31 -46.510799 0.000000 BFGS: 343 15:58:31 -46.510799 0.000000 Minimization converged after 343 steps. Maximum force component: 5.128663046156854e-09 eV/Angstrom Maximum stress component: 4.660700694716712e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.19786231 0.93985351 0.08074938] [0.80213769 0.43985351 0.91925062] [0.29211829 0.35445298 0.09555894] [0.70788171 0.85445298 0.90444106] [0.96673745 0.19512415 0.56999346] [0.03326255 0.69512415 0.43000654] [0.53686377 0.17748581 0.46854407] [0.46313623 0.67748581 0.53145593] [0.43757548 0.19728673 0.11261638] [0.56242452 0.69728673 0.88738362] [0.98295182 0.38579682 0.73268696] [0.01704818 0.88579682 0.26731304]] cellpar = Cell([[4.365400502035595, -6.037718579105025e-18, 1.605543852954884], [-1.279772623216712e-17, 4.812749001036224, 2.7026958511344688e-17], [-0.9844302077857855, 2.9639252319256194e-17, 2.346135216278936]]) forces = [[ 4.38441827e-10 -4.10733491e-10 1.71459521e-09] [-4.38441827e-10 -4.10733491e-10 -1.71459521e-09] [ 1.67258202e-11 3.35979093e-09 9.70095857e-10] [-1.67258202e-11 3.35979093e-09 -9.70095857e-10] [ 1.33578217e-09 -9.32410204e-10 1.70153095e-09] [-1.33578217e-09 -9.32410204e-10 -1.70153095e-09] [-8.53159003e-11 7.86941614e-10 2.65739463e-09] [ 8.53159003e-11 7.86941614e-10 -2.65739463e-09] [-7.77146752e-10 -5.12866305e-09 -2.93619102e-09] [ 7.77146752e-10 -5.12866305e-09 2.93619102e-09] [ 9.94736586e-10 2.32507728e-09 -5.08891226e-09] [-9.94736586e-10 2.32507728e-09 5.08891226e-09]] stress = [-6.62912500e-12 4.66070069e-10 9.44382009e-11 -6.09535499e-28 -1.55910454e-10 -1.51218429e-27] energy per atom = -3.840206065850491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0