element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 15:12:33 -136.119402 1.905419 BFGS: 1 15:12:34 -136.987398 1.674447 BFGS: 2 15:12:35 -137.697149 1.341887 BFGS: 3 15:12:35 -138.135173 0.960665 BFGS: 4 15:12:36 -138.509714 1.318848 BFGS: 5 15:12:36 -138.771929 1.587869 BFGS: 6 15:12:37 -139.165531 0.575090 BFGS: 7 15:12:37 -139.205654 0.595481 BFGS: 8 15:12:37 -139.246729 0.621839 BFGS: 9 15:12:38 -139.261123 0.623566 BFGS: 10 15:12:39 -139.301879 0.622589 BFGS: 11 15:12:39 -139.337723 0.621636 BFGS: 12 15:12:39 -139.378384 0.616156 BFGS: 13 15:12:40 -139.419196 0.610171 BFGS: 14 15:12:40 -139.460198 0.603524 BFGS: 15 15:12:41 -139.501222 0.596309 BFGS: 16 15:12:42 -139.542112 0.588613 BFGS: 17 15:12:43 -139.582729 0.580509 BFGS: 18 15:12:43 -139.622955 0.572051 BFGS: 19 15:12:44 -139.662683 0.563277 BFGS: 20 15:12:44 -139.701668 0.549081 BFGS: 21 15:12:45 -139.740204 0.539263 BFGS: 22 15:12:46 -139.777831 0.529588 BFGS: 23 15:12:46 -139.815431 0.514927 BFGS: 24 15:12:47 -139.851048 0.502524 BFGS: 25 15:12:47 -139.885476 0.491257 BFGS: 26 15:12:48 -139.918918 0.480468 BFGS: 27 15:12:49 -139.951053 0.463095 BFGS: 28 15:12:49 -139.982855 0.452053 BFGS: 29 15:12:50 -140.014041 0.441956 BFGS: 30 15:12:51 -140.044381 0.432435 BFGS: 31 15:12:51 -140.073794 0.423335 BFGS: 32 15:12:52 -140.102287 0.414580 BFGS: 33 15:12:53 -140.129897 0.406131 BFGS: 34 15:12:53 -140.156669 0.397963 BFGS: 35 15:12:54 -140.182645 0.390057 BFGS: 36 15:12:55 -140.207793 0.375923 BFGS: 37 15:12:55 -140.231946 0.369171 BFGS: 38 15:12:56 -140.255454 0.362507 BFGS: 39 15:12:57 -140.278314 0.355955 BFGS: 40 15:12:57 -140.300538 0.349535 BFGS: 41 15:12:58 -140.322140 0.343257 BFGS: 42 15:12:58 -140.343138 0.337131 BFGS: 43 15:12:59 -140.363548 0.331159 BFGS: 44 15:13:00 -140.383386 0.325347 BFGS: 45 15:13:00 -140.402666 0.319694 BFGS: 46 15:13:01 -140.421495 0.314201 BFGS: 47 15:13:01 -140.439699 0.308874 BFGS: 48 15:13:02 -140.457387 0.303706 BFGS: 49 15:13:03 -140.474571 0.298697 BFGS: 50 15:13:03 -140.491263 0.293848 BFGS: 51 15:13:04 -140.507474 0.289157 BFGS: 52 15:13:05 -140.524103 0.284669 BFGS: 53 15:13:05 -140.541344 0.284325 BFGS: 54 15:13:06 -140.557680 0.281917 BFGS: 55 15:13:07 -140.573365 0.278645 BFGS: 56 15:13:07 -140.588485 0.274987 BFGS: 57 15:13:08 -140.603090 0.271174 BFGS: 58 15:13:08 -140.617215 0.267326 BFGS: 59 15:13:09 -140.631218 0.263495 BFGS: 60 15:13:09 -140.644450 0.259768 BFGS: 61 15:13:10 -140.657277 0.256132 BFGS: 62 15:13:11 -140.669714 0.252612 BFGS: 63 15:13:11 -140.681778 0.249225 BFGS: 64 15:13:12 -140.693145 0.242222 BFGS: 65 15:13:12 -140.703984 0.238672 BFGS: 66 15:13:13 -140.714568 0.235405 BFGS: 67 15:13:13 -140.725203 0.232360 BFGS: 68 15:13:14 -140.735228 0.229561 BFGS: 69 15:13:14 -140.744987 0.226944 BFGS: 70 15:13:15 -140.754492 0.224495 BFGS: 71 15:13:15 -140.763718 0.222190 BFGS: 72 15:13:15 -140.772294 0.219797 BFGS: 73 15:13:16 -140.780500 0.208628 BFGS: 74 15:13:16 -140.788957 0.205837 BFGS: 75 15:13:17 -140.796741 0.203769 BFGS: 76 15:13:17 -140.804296 0.202011 BFGS: 77 15:13:18 -140.811664 0.200652 BFGS: 78 15:13:18 -140.818839 0.199350 BFGS: 79 15:13:19 -140.772785 0.207744 BFGS: 80 15:13:19 -140.781209 0.209697 BFGS: 81 15:13:20 -140.789391 0.210857 BFGS: 82 15:13:21 -140.797367 0.211440 BFGS: 83 15:13:21 -140.805178 0.211756 BFGS: 84 15:13:22 -140.812820 0.211793 BFGS: 85 15:13:22 -140.820320 0.211828 BFGS: 86 15:13:22 -140.827653 0.211282 BFGS: 87 15:13:23 -140.834848 0.211695 BFGS: 88 15:13:24 -140.841892 0.211573 BFGS: 89 15:13:24 -140.848801 0.211427 BFGS: 90 15:13:25 -140.855581 0.211260 BFGS: 91 15:13:25 -140.862234 0.211091 BFGS: 92 15:13:26 -140.868764 0.210918 BFGS: 93 15:13:26 -140.875174 0.210741 BFGS: 94 15:13:27 -140.881469 0.210559 BFGS: 95 15:13:27 -140.887651 0.210377 BFGS: 96 15:13:28 -140.893912 0.211163 BFGS: 97 15:13:28 -140.899869 0.217791 BFGS: 98 15:13:28 -140.905727 0.217510 BFGS: 99 15:13:29 -140.911477 0.236592 BFGS: 100 15:13:29 -140.919595 0.222983 BFGS: 101 15:13:30 -140.925125 0.231019 BFGS: 102 15:13:30 -140.930557 0.248631 BFGS: 103 15:13:31 -140.935907 0.235335 BFGS: 104 15:13:31 -140.941166 0.255513 BFGS: 105 15:13:32 -140.946347 0.244212 BFGS: 106 15:13:32 -140.951443 0.262400 BFGS: 107 15:13:32 -140.956470 0.265820 BFGS: 108 15:13:33 -140.961426 0.269215 BFGS: 109 15:13:33 -140.966314 0.272579 BFGS: 110 15:13:34 -140.972386 0.276921 BFGS: 111 15:13:34 -140.977136 0.279927 BFGS: 112 15:13:35 -140.981825 0.283019 BFGS: 113 15:13:35 -140.986458 0.286144 BFGS: 114 15:13:36 -140.991035 0.289267 BFGS: 115 15:13:36 -140.995563 0.292392 BFGS: 116 15:13:37 -141.000042 0.295532 BFGS: 117 15:13:37 -141.004475 0.298551 BFGS: 118 15:13:38 -141.008868 0.301524 BFGS: 119 15:13:38 -141.013330 0.304576 BFGS: 120 15:13:39 -141.017785 0.307478 BFGS: 121 15:13:39 -141.025244 0.312902 BFGS: 122 15:13:40 -141.029473 0.314953 BFGS: 123 15:13:40 -141.033668 0.317302 BFGS: 124 15:13:41 -141.038798 0.319905 BFGS: 125 15:13:41 -141.042941 0.322488 BFGS: 126 15:13:42 -141.047064 0.325091 BFGS: 127 15:13:43 -141.051170 0.327691 BFGS: 128 15:13:43 -141.055261 0.330276 BFGS: 129 15:13:44 -141.059339 0.332840 BFGS: 130 15:13:44 -141.063406 0.335378 BFGS: 131 15:13:45 -141.067465 0.337889 BFGS: 132 15:13:45 -141.071516 0.340371 BFGS: 133 15:13:46 -141.079750 0.346216 BFGS: 134 15:13:46 -141.083791 0.347681 BFGS: 135 15:13:47 -141.087827 0.349480 BFGS: 136 15:13:47 -141.091862 0.351465 BFGS: 137 15:13:48 -141.095900 0.353549 BFGS: 138 15:13:48 -141.099945 0.355684 BFGS: 139 15:13:49 -141.103997 0.357839 BFGS: 140 15:13:49 -141.108060 0.359995 BFGS: 141 15:13:50 -141.112135 0.362141 BFGS: 142 15:13:50 -141.116224 0.364272 BFGS: 143 15:13:51 -141.121002 0.366451 BFGS: 144 15:13:51 -141.125126 0.368546 BFGS: 145 15:13:51 -141.129269 0.370613 BFGS: 146 15:13:52 -141.133433 0.372651 BFGS: 147 15:13:52 -141.137618 0.374662 BFGS: 148 15:13:52 -141.141827 0.376647 BFGS: 149 15:13:53 -141.146062 0.378605 BFGS: 150 15:13:53 -141.150322 0.380537 BFGS: 151 15:13:53 -141.154611 0.382443 BFGS: 152 15:13:54 -141.158929 0.384324 BFGS: 153 15:13:54 -141.163394 0.386262 BFGS: 154 15:13:54 -141.167782 0.388073 BFGS: 155 15:13:55 -141.172204 0.389867 BFGS: 156 15:13:55 -141.176660 0.391642 BFGS: 157 15:13:56 -141.181152 0.393393 BFGS: 158 15:13:56 -141.185681 0.395123 BFGS: 159 15:13:57 -141.190250 0.396832 BFGS: 160 15:13:57 -141.194857 0.398535 BFGS: 161 15:13:57 -141.199514 0.400164 BFGS: 162 15:13:58 -141.204211 0.401776 BFGS: 163 15:13:58 -141.208949 0.403366 BFGS: 164 15:13:58 -141.213730 0.404934 BFGS: 165 15:13:59 -141.218553 0.406479 BFGS: 166 15:13:59 -141.223421 0.408001 BFGS: 167 15:14:00 -141.228335 0.409501 BFGS: 168 15:14:00 -141.233295 0.410978 BFGS: 169 15:14:01 -141.238302 0.412434 BFGS: 170 15:14:01 -141.243357 0.413868 BFGS: 171 15:14:01 -141.248461 0.415281 BFGS: 172 15:14:02 -141.253615 0.416672 BFGS: 173 15:14:02 -141.258820 0.418042 BFGS: 174 15:14:03 -141.264077 0.419391 BFGS: 175 15:14:03 -141.269385 0.420719 BFGS: 176 15:14:04 -141.274747 0.422026 BFGS: 177 15:14:04 -141.280163 0.423312 BFGS: 178 15:14:05 -141.285633 0.424578 BFGS: 179 15:14:05 -141.291158 0.425823 BFGS: 180 15:14:06 -141.296739 0.427048 BFGS: 181 15:14:06 -141.302377 0.428252 BFGS: 182 15:14:07 -141.308072 0.429436 BFGS: 183 15:14:07 -141.313825 0.430599 BFGS: 184 15:14:08 -141.319637 0.431743 BFGS: 185 15:14:08 -141.325507 0.432866 BFGS: 186 15:14:08 -141.331438 0.433970 BFGS: 187 15:14:09 -141.337428 0.435053 BFGS: 188 15:14:09 -141.343479 0.436117 BFGS: 189 15:14:09 -141.349591 0.437160 BFGS: 190 15:14:10 -141.355765 0.438184 BFGS: 191 15:14:10 -141.362001 0.439188 BFGS: 192 15:14:11 -141.368299 0.440172 BFGS: 193 15:14:11 -141.374661 0.441137 BFGS: 194 15:14:12 -141.381086 0.442081 BFGS: 195 15:14:12 -141.387575 0.443006 BFGS: 196 15:14:13 -141.394128 0.443912 BFGS: 197 15:14:13 -141.400796 0.440804 BFGS: 198 15:14:13 -141.409600 0.441295 BFGS: 199 15:14:14 -141.418462 0.441693 BFGS: 200 15:14:14 -141.427368 0.442103 BFGS: 201 15:14:15 -141.436305 0.442554 BFGS: 202 15:14:15 -141.445268 0.443048 BFGS: 203 15:14:15 -141.454250 0.443580 BFGS: 204 15:14:16 -141.463249 0.444139 BFGS: 205 15:14:16 -141.472263 0.444716 BFGS: 206 15:14:17 -141.481291 0.445303 BFGS: 207 15:14:17 -141.490332 0.445892 BFGS: 208 15:14:18 -141.499387 0.446478 BFGS: 209 15:14:18 -141.508455 0.447059 BFGS: 210 15:14:18 -141.517536 0.447630 BFGS: 211 15:14:19 -141.526630 0.448190 BFGS: 212 15:14:19 -141.535737 0.448737 BFGS: 213 15:14:20 -141.544858 0.449270 BFGS: 214 15:14:20 -141.553993 0.449790 BFGS: 215 15:14:21 -141.563141 0.450294 BFGS: 216 15:14:21 -141.572304 0.450783 BFGS: 217 15:14:22 -141.581480 0.451257 BFGS: 218 15:14:22 -141.590671 0.451715 BFGS: 219 15:14:23 -141.599875 0.452157 BFGS: 220 15:14:23 -141.609095 0.452584 BFGS: 221 15:14:24 -141.618328 0.452995 BFGS: 222 15:14:25 -141.627577 0.453389 BFGS: 223 15:14:26 -141.636840 0.453768 BFGS: 224 15:14:26 -141.646117 0.454130 BFGS: 225 15:14:27 -141.655410 0.454477 BFGS: 226 15:14:27 -141.664717 0.454807 BFGS: 227 15:14:28 -141.674039 0.455121 BFGS: 228 15:14:28 -141.683377 0.455419 BFGS: 229 15:14:29 -141.692729 0.455700 BFGS: 230 15:14:29 -141.702096 0.455966 BFGS: 231 15:14:30 -141.711478 0.456214 BFGS: 232 15:14:30 -141.720875 0.456447 BFGS: 233 15:14:30 -141.730286 0.456663 BFGS: 234 15:14:31 -141.739647 0.456865 BFGS: 235 15:14:32 -141.749102 0.457366 BFGS: 236 15:14:32 -141.758575 0.457746 BFGS: 237 15:14:33 -141.768065 0.458040 BFGS: 238 15:14:33 -141.777572 0.458269 BFGS: 239 15:14:34 -141.787096 0.458448 BFGS: 240 15:14:34 -141.796635 0.458589 BFGS: 241 15:14:35 -141.806189 0.458695 BFGS: 242 15:14:35 -141.815759 0.458772 BFGS: 243 15:14:36 -141.825343 0.458824 BFGS: 244 15:14:36 -141.834942 0.458853 BFGS: 245 15:14:36 -141.844556 0.458860 BFGS: 246 15:14:37 -141.854183 0.458847 BFGS: 247 15:14:37 -141.863825 0.458814 BFGS: 248 15:14:38 -141.873480 0.458761 BFGS: 249 15:14:38 -141.883148 0.458691 BFGS: 250 15:14:39 -141.892829 0.458602 BFGS: 251 15:14:39 -141.902524 0.458495 BFGS: 252 15:14:40 -141.912230 0.458370 BFGS: 253 15:14:40 -141.921949 0.458227 BFGS: 254 15:14:40 -141.931681 0.458066 BFGS: 255 15:14:41 -141.941424 0.457888 BFGS: 256 15:14:41 -141.951178 0.457693 BFGS: 257 15:14:41 -141.960944 0.457480 BFGS: 258 15:14:42 -141.970721 0.457249 BFGS: 259 15:14:42 -141.980508 0.457002 BFGS: 260 15:14:43 -141.990306 0.456736 BFGS: 261 15:14:43 -142.000114 0.456453 BFGS: 262 15:14:44 -142.009933 0.456153 BFGS: 263 15:14:44 -142.019760 0.455835 BFGS: 264 15:14:45 -142.029597 0.455499 BFGS: 265 15:14:45 -142.039443 0.455146 BFGS: 266 15:14:45 -142.049298 0.454774 BFGS: 267 15:14:45 -142.059161 0.454386 BFGS: 268 15:14:46 -142.069032 0.453979 BFGS: 269 15:14:46 -142.078904 0.460760 BFGS: 270 15:14:47 -142.088979 0.452627 BFGS: 271 15:14:47 -142.098905 0.452139 BFGS: 272 15:14:47 -142.108833 0.458862 BFGS: 273 15:14:48 -142.118876 0.450874 BFGS: 274 15:14:48 -142.128822 0.450368 BFGS: 275 15:14:49 -142.138768 0.449852 BFGS: 276 15:14:49 -142.148711 0.449326 BFGS: 277 15:14:49 -142.158651 0.448788 BFGS: 278 15:14:50 -142.168588 0.448238 BFGS: 279 15:14:50 -142.178521 0.447675 BFGS: 280 15:14:51 -142.188449 0.447098 BFGS: 281 15:14:51 -142.198372 0.446508 BFGS: 282 15:14:51 -142.208288 0.445904 BFGS: 283 15:14:52 -142.218198 0.445285 BFGS: 284 15:14:52 -142.228100 0.444652 BFGS: 285 15:14:53 -142.237994 0.444004 BFGS: 286 15:14:53 -142.247880 0.443342 BFGS: 287 15:14:53 -142.257756 0.442664 BFGS: 288 15:14:54 -142.267623 0.441971 BFGS: 289 15:14:54 -142.277480 0.441262 BFGS: 290 15:14:55 -142.287325 0.440538 BFGS: 291 15:14:55 -142.297160 0.439798 BFGS: 292 15:14:55 -142.306983 0.439042 BFGS: 293 15:14:56 -142.316794 0.438269 BFGS: 294 15:14:56 -142.326592 0.437480 BFGS: 295 15:14:56 -142.336376 0.436675 BFGS: 296 15:14:57 -142.346148 0.435852 BFGS: 297 15:14:57 -142.355905 0.435013 BFGS: 298 15:14:58 -142.365647 0.434156 BFGS: 299 15:14:58 -142.375375 0.433281 BFGS: 300 15:14:58 -142.385088 0.432389 BFGS: 301 15:14:59 -142.394784 0.431478 BFGS: 302 15:14:59 -142.404465 0.430550 BFGS: 303 15:15:00 -142.414129 0.429603 BFGS: 304 15:15:00 -142.423775 0.428635 BFGS: 305 15:15:00 -142.433405 0.427650 BFGS: 306 15:15:01 -142.443017 0.426646 BFGS: 307 15:15:01 -142.452610 0.425622 BFGS: 308 15:15:01 -142.462186 0.424578 BFGS: 309 15:15:02 -142.471742 0.423514 BFGS: 310 15:15:02 -142.481280 0.422429 BFGS: 311 15:15:03 -142.490798 0.421324 BFGS: 312 15:15:03 -142.500295 0.420197 BFGS: 313 15:15:03 -142.509773 0.419049 BFGS: 314 15:15:04 -142.519230 0.417879 BFGS: 315 15:15:04 -142.528667 0.416686 BFGS: 316 15:15:04 -142.538082 0.415471 BFGS: 317 15:15:05 -142.547476 0.414233 BFGS: 318 15:15:05 -142.556847 0.412972 BFGS: 319 15:15:05 -142.566197 0.411687 BFGS: 320 15:15:06 -142.575525 0.416040 BFGS: 321 15:15:06 -142.584829 0.421500 BFGS: 322 15:15:06 -142.594111 0.427006 BFGS: 323 15:15:07 -142.603369 0.432560 BFGS: 324 15:15:07 -142.612604 0.438159 BFGS: 325 15:15:08 -142.621815 0.443804 BFGS: 326 15:15:08 -142.631002 0.449495 BFGS: 327 15:15:08 -142.640165 0.455230 BFGS: 328 15:15:09 -142.649303 0.461008 BFGS: 329 15:15:09 -142.658417 0.466831 BFGS: 330 15:15:09 -142.667505 0.472695 BFGS: 331 15:15:10 -142.676569 0.478602 BFGS: 332 15:15:10 -142.685607 0.484550 BFGS: 333 15:15:11 -142.694619 0.490537 BFGS: 334 15:15:11 -142.703606 0.496564 BFGS: 335 15:15:11 -142.712568 0.502628 BFGS: 336 15:15:11 -142.721503 0.508730 BFGS: 337 15:15:12 -142.730412 0.514867 BFGS: 338 15:15:12 -142.739295 0.521039 BFGS: 339 15:15:12 -142.748151 0.527244 BFGS: 340 15:15:13 -142.756981 0.533480 BFGS: 341 15:15:13 -142.765785 0.539747 BFGS: 342 15:15:13 -142.774561 0.546042 BFGS: 343 15:15:14 -142.783311 0.552365 BFGS: 344 15:15:14 -142.792035 0.558712 BFGS: 345 15:15:14 -142.800731 0.565083 BFGS: 346 15:15:14 -142.809401 0.571476 BFGS: 347 15:15:15 -142.818043 0.577888 BFGS: 348 15:15:15 -142.826659 0.584317 BFGS: 349 15:15:15 -142.835247 0.590762 BFGS: 350 15:15:16 -142.843809 0.597220 BFGS: 351 15:15:16 -142.852344 0.603688 BFGS: 352 15:15:17 -142.860852 0.610164 BFGS: 353 15:15:17 -142.869333 0.616646 BFGS: 354 15:15:17 -142.877787 0.623131 BFGS: 355 15:15:18 -142.886215 0.629616 BFGS: 356 15:15:18 -142.894616 0.636099 BFGS: 357 15:15:18 -142.902991 0.642576 BFGS: 358 15:15:19 -142.911340 0.649044 BFGS: 359 15:15:19 -142.919662 0.655501 BFGS: 360 15:15:19 -142.927958 0.661943 BFGS: 361 15:15:20 -142.936228 0.668366 BFGS: 362 15:15:20 -142.944473 0.674769 BFGS: 363 15:15:20 -142.952693 0.681146 BFGS: 364 15:15:20 -142.960887 0.687496 BFGS: 365 15:15:21 -142.969056 0.693813 BFGS: 366 15:15:21 -142.977201 0.700095 BFGS: 367 15:15:22 -142.985322 0.706338 BFGS: 368 15:15:22 -142.993419 0.712538 BFGS: 369 15:15:22 -143.001492 0.718691 BFGS: 370 15:15:23 -143.009543 0.724794 BFGS: 371 15:15:23 -143.017571 0.730843 BFGS: 372 15:15:23 -143.024863 0.737273 BFGS: 373 15:15:23 -143.032842 0.743195 BFGS: 374 15:15:24 -143.040800 0.749052 BFGS: 375 15:15:24 -143.048737 0.754840 BFGS: 376 15:15:24 -143.056656 0.760555 BFGS: 377 15:15:25 -143.064556 0.766192 BFGS: 378 15:15:25 -143.072439 0.771749 BFGS: 379 15:15:25 -143.080307 0.777223 BFGS: 380 15:15:26 -143.088160 0.782610 BFGS: 381 15:15:26 -143.096000 0.787906 BFGS: 382 15:15:26 -143.103829 0.793111 BFGS: 383 15:15:27 -143.111648 0.798220 BFGS: 384 15:15:27 -143.115879 0.808137 BFGS: 385 15:15:28 -143.123456 0.812758 BFGS: 386 15:15:28 -143.130918 0.817237 BFGS: 387 15:15:28 -143.138271 0.821567 BFGS: 388 15:15:29 -143.144389 0.826420 BFGS: 389 15:15:29 -143.151539 0.830433 BFGS: 390 15:15:29 -143.158601 0.834292 BFGS: 391 15:15:30 -143.165579 0.838000 BFGS: 392 15:15:30 -143.172482 0.841560 BFGS: 393 15:15:30 -143.179315 0.844974 BFGS: 394 15:15:30 -143.186087 0.848249 BFGS: 395 15:15:31 -143.192805 0.851390 BFGS: 396 15:15:31 -143.199476 0.854405 BFGS: 397 15:15:31 -143.206109 0.857302 BFGS: 398 15:15:32 -143.212712 0.860091 BFGS: 399 15:15:32 -143.218814 0.863688 BFGS: 400 15:15:32 -143.223481 0.868736 BFGS: 401 15:15:33 -143.230037 0.871176 BFGS: 402 15:15:33 -143.236601 0.873566 BFGS: 403 15:15:33 -143.243183 0.875916 BFGS: 404 15:15:34 -143.249792 0.878240 BFGS: 405 15:15:34 -143.256439 0.880549 BFGS: 406 15:15:35 -143.263132 0.882869 BFGS: 407 15:15:35 -143.269884 0.885213 BFGS: 408 15:15:35 -143.276704 0.887592 BFGS: 409 15:15:36 -143.283604 0.890045 BFGS: 410 15:15:36 -143.290597 0.892583 BFGS: 411 15:15:36 -143.297693 0.895230 BFGS: 412 15:15:36 -143.304904 0.898006 BFGS: 413 15:15:37 -143.306652 0.907804 BFGS: 414 15:15:37 -143.314178 0.910653 BFGS: 415 15:15:37 -143.321865 0.913751 BFGS: 416 15:15:38 -143.329723 0.917107 BFGS: 417 15:15:38 -143.337766 0.920733 BFGS: 418 15:15:38 -143.346004 0.924644 BFGS: 419 15:15:39 -143.354449 0.928853 BFGS: 420 15:15:39 -143.363113 0.933375 BFGS: 421 15:15:39 -143.372005 0.938221 BFGS: 422 15:15:40 -143.381135 0.943398 BFGS: 423 15:15:40 -143.390514 0.948913 BFGS: 424 15:15:41 -143.400150 0.954767 BFGS: 425 15:15:41 -143.410050 0.960958 BFGS: 426 15:15:41 -143.420221 0.967478 BFGS: 427 15:15:42 -143.430669 0.974316 BFGS: 428 15:15:42 -143.441398 0.981457 BFGS: 429 15:15:42 -143.452412 0.988878 BFGS: 430 15:15:43 -143.463714 0.996556 BFGS: 431 15:15:43 -143.475303 1.004460 BFGS: 432 15:15:43 -143.487182 1.012560 BFGS: 433 15:15:44 -143.499348 1.020818 BFGS: 434 15:15:44 -143.511758 0.957557 BFGS: 435 15:15:44 -143.523006 0.903973 BFGS: 436 15:15:44 -143.535047 0.890918 BFGS: 437 15:15:45 -143.547326 0.881666 BFGS: 438 15:15:45 -143.559838 0.873537 BFGS: 439 15:15:46 -143.572603 0.865569 BFGS: 440 15:15:46 -143.585643 0.857243 BFGS: 441 15:15:46 -143.598981 0.848202 BFGS: 442 15:15:47 -143.612638 0.838156 BFGS: 443 15:15:47 -143.626638 0.826826 BFGS: 444 15:15:47 -143.641006 0.813922 BFGS: 445 15:15:48 -143.655768 0.799120 BFGS: 446 15:15:48 -143.670953 0.782028 BFGS: 447 15:15:48 -143.686600 0.762161 BFGS: 448 15:15:49 -143.702752 0.738889 BFGS: 449 15:15:49 -143.719469 0.711346 BFGS: 450 15:15:50 -143.737109 0.678308 BFGS: 451 15:15:50 -143.754007 0.640855 BFGS: 452 15:15:50 -143.763467 0.586497 BFGS: 453 15:15:51 -143.781046 0.537574 BFGS: 454 15:15:51 -143.794292 0.491746 BFGS: 455 15:15:51 -143.806975 0.443621 BFGS: 456 15:15:52 -143.819325 0.392973 BFGS: 457 15:15:52 -143.831760 0.339943 BFGS: 458 15:15:53 -143.851382 0.274785 BFGS: 459 15:15:53 -143.865808 0.219849 BFGS: 460 15:15:53 -143.877399 0.220095 BFGS: 461 15:15:53 -143.887190 0.227069 BFGS: 462 15:15:54 -143.896094 0.232596 BFGS: 463 15:15:54 -143.904637 0.236963 BFGS: 464 15:15:54 -143.912702 0.240294 BFGS: 465 15:15:55 -143.920509 0.242717 BFGS: 466 15:15:55 -143.928120 0.244284 BFGS: 467 15:15:55 -143.935564 0.245026 BFGS: 468 15:15:56 -143.942861 0.244957 BFGS: 469 15:15:56 -143.950024 0.244081 BFGS: 470 15:15:56 -143.957063 0.242394 BFGS: 471 15:15:57 -143.963991 0.239874 BFGS: 472 15:15:57 -143.970817 0.236494 BFGS: 473 15:15:58 -143.977554 0.232211 BFGS: 474 15:15:58 -143.984214 0.226967 BFGS: 475 15:15:58 -143.991720 0.220678 BFGS: 476 15:15:59 -143.997837 0.213714 BFGS: 477 15:15:59 -144.003173 0.206688 BFGS: 478 15:15:59 -144.007902 0.199666 BFGS: 479 15:16:00 -144.012162 0.192702 BFGS: 480 15:16:00 -144.016057 0.185836 BFGS: 481 15:16:00 -144.019668 0.179103 BFGS: 482 15:16:01 -144.023055 0.172526 BFGS: 483 15:16:01 -144.026267 0.166122 BFGS: 484 15:16:01 -144.030205 0.159942 BFGS: 485 15:16:02 -144.033158 0.153901 BFGS: 486 15:16:02 -144.036023 0.148060 BFGS: 487 15:16:02 -144.038815 0.142422 BFGS: 488 15:16:03 -144.041546 0.136984 BFGS: 489 15:16:03 -144.044226 0.131746 BFGS: 490 15:16:03 -144.046709 0.106968 BFGS: 491 15:16:04 -144.049146 0.102507 BFGS: 492 15:16:04 -144.051568 0.098294 BFGS: 493 15:16:04 -144.053974 0.094308 BFGS: 494 15:16:05 -144.056364 0.090534 BFGS: 495 15:16:05 -144.058735 0.086957 BFGS: 496 15:16:05 -144.061088 0.083564 BFGS: 497 15:16:06 -144.063421 0.080346 BFGS: 498 15:16:06 -144.065733 0.077292 BFGS: 499 15:16:06 -144.068022 0.074394 BFGS: 500 15:16:07 -144.070290 0.071643 BFGS: 501 15:16:07 -144.072534 0.069033 BFGS: 502 15:16:07 -144.074753 0.066555 BFGS: 503 15:16:08 -144.076948 0.064204 BFGS: 504 15:16:08 -144.079117 0.061974 BFGS: 505 15:16:08 -144.081259 0.059858 BFGS: 506 15:16:09 -144.083373 0.057852 BFGS: 507 15:16:09 -144.085460 0.055950 BFGS: 508 15:16:09 -144.087518 0.054146 BFGS: 509 15:16:10 -144.089546 0.052438 BFGS: 510 15:16:10 -144.091543 0.050820 BFGS: 511 15:16:10 -144.093509 0.049288 BFGS: 512 15:16:11 -144.095444 0.047837 BFGS: 513 15:16:11 -144.097345 0.046465 BFGS: 514 15:16:11 -144.099212 0.045167 BFGS: 515 15:16:11 -144.101046 0.043940 BFGS: 516 15:16:11 -144.102844 0.042781 BFGS: 517 15:16:12 -144.104606 0.041686 BFGS: 518 15:16:12 -144.106331 0.040652 BFGS: 519 15:16:12 -144.108019 0.039676 BFGS: 520 15:16:13 -144.109669 0.038755 BFGS: 521 15:16:13 -144.111280 0.037886 BFGS: 522 15:16:13 -144.112852 0.037067 BFGS: 523 15:16:14 -144.114384 0.036294 BFGS: 524 15:16:14 -144.115874 0.035566 BFGS: 525 15:16:15 -144.117324 0.034879 BFGS: 526 15:16:15 -144.118731 0.034232 BFGS: 527 15:16:15 -144.120096 0.033622 BFGS: 528 15:16:16 -144.121418 0.033046 BFGS: 529 15:16:16 -144.122696 0.032502 BFGS: 530 15:16:16 -144.123930 0.031987 BFGS: 531 15:16:17 -144.125120 0.031499 BFGS: 532 15:16:17 -144.126264 0.031037 BFGS: 533 15:16:17 -144.127363 0.030598 BFGS: 534 15:16:17 -144.128417 0.030180 BFGS: 535 15:16:18 -144.129424 0.029780 BFGS: 536 15:16:18 -144.130385 0.029396 BFGS: 537 15:16:18 -144.131299 0.029025 BFGS: 538 15:16:19 -144.132167 0.028665 BFGS: 539 15:16:19 -144.132987 0.028312 BFGS: 540 15:16:19 -144.133760 0.027964 BFGS: 541 15:16:20 -144.134485 0.027617 BFGS: 542 15:16:20 -144.135163 0.027267 BFGS: 543 15:16:20 -144.135793 0.026911 BFGS: 544 15:16:21 -144.136376 0.026543 BFGS: 545 15:16:21 -144.136911 0.026159 BFGS: 546 15:16:21 -144.137398 0.025751 BFGS: 547 15:16:22 -144.137839 0.025311 BFGS: 548 15:16:22 -144.138232 0.024831 BFGS: 549 15:16:22 -144.138579 0.024296 BFGS: 550 15:16:23 -144.138879 0.023691 BFGS: 551 15:16:23 -144.139135 0.023195 BFGS: 552 15:16:23 -144.139346 0.023288 BFGS: 553 15:16:24 -144.139516 0.023395 BFGS: 554 15:16:24 -144.139647 0.023523 BFGS: 555 15:16:24 -144.139749 0.023689 BFGS: 556 15:16:25 -144.139834 0.023892 BFGS: 557 15:16:25 -144.139947 0.024145 BFGS: 558 15:16:26 -144.140165 0.024565 BFGS: 559 15:16:26 -144.140362 0.024781 BFGS: 560 15:16:26 -144.140452 0.024613 BFGS: 561 15:16:27 -144.140505 0.024135 BFGS: 562 15:16:27 -144.140530 0.023513 BFGS: 563 15:16:27 -144.140565 0.022424 BFGS: 564 15:16:28 -144.140625 0.020449 BFGS: 565 15:16:28 -144.140702 0.020032 BFGS: 566 15:16:28 -144.140799 0.027718 BFGS: 567 15:16:29 -144.140952 0.032842 BFGS: 568 15:16:29 -144.141265 0.036625 BFGS: 569 15:16:29 -144.141874 0.038954 BFGS: 570 15:16:30 -144.142693 0.039042 BFGS: 571 15:16:30 -144.143177 0.038004 BFGS: 572 15:16:30 -144.143601 0.036398 BFGS: 573 15:16:31 -144.144002 0.034322 BFGS: 574 15:16:31 -144.144392 0.031824 BFGS: 575 15:16:31 -144.144776 0.028953 BFGS: 576 15:16:32 -144.145159 0.025788 BFGS: 577 15:16:32 -144.145548 0.022587 BFGS: 578 15:16:32 -144.145861 0.020774 BFGS: 579 15:16:33 -144.146134 0.020207 BFGS: 580 15:16:33 -144.146389 0.019263 BFGS: 581 15:16:33 -144.146562 0.017514 BFGS: 582 15:16:34 -144.146705 0.014951 BFGS: 583 15:16:34 -144.146823 0.012473 BFGS: 584 15:16:34 -144.146912 0.011159 BFGS: 585 15:16:35 -144.146963 0.008620 BFGS: 586 15:16:35 -144.146986 0.006604 BFGS: 587 15:16:35 -144.147016 0.002755 BFGS: 588 15:16:36 -144.147020 0.001792 BFGS: 589 15:16:36 -144.147018 0.001213 BFGS: 590 15:16:36 -144.147016 0.000748 BFGS: 591 15:16:37 -144.147013 0.000430 BFGS: 592 15:16:37 -144.147012 0.000233 BFGS: 593 15:16:37 -144.147012 0.000097 BFGS: 594 15:16:38 -144.147012 0.000036 BFGS: 595 15:16:38 -144.147012 0.000008 BFGS: 596 15:16:38 -144.147012 0.000002 BFGS: 597 15:16:38 -144.147012 0.000000 BFGS: 598 15:16:39 -144.147012 0.000000 BFGS: 599 15:16:39 -144.147012 0.000000 BFGS: 600 15:16:39 -144.147012 0.000000 Minimization converged after 600 steps. Maximum force component: 4.0329684477984905e-09 eV/Angstrom Maximum stress component: 1.7801116511437774e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 4.50763630e-53 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.50763630e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [9.82593891e-37 8.38592571e-01 2.50000000e-01] [0.00000000e+00 1.61407429e-01 2.50000000e-01] [5.00000000e-01 3.38592571e-01 7.50000000e-01] [5.00000000e-01 6.61407429e-01 7.50000000e-01] [1.67681858e-36 1.61407429e-01 7.50000000e-01] [3.82826454e-36 8.38592571e-01 7.50000000e-01] [5.00000000e-01 6.61407429e-01 2.50000000e-01] [5.00000000e-01 3.38592571e-01 2.50000000e-01] [1.93539465e-01 3.02588776e-36 2.50000000e-01] [8.06460535e-01 0.00000000e+00 2.50000000e-01] [3.06460535e-01 5.00000000e-01 7.50000000e-01] [6.93539465e-01 5.00000000e-01 7.50000000e-01] [8.06460535e-01 1.06382239e-36 7.50000000e-01] [1.93539465e-01 2.23456999e-36 7.50000000e-01] [6.93539465e-01 5.00000000e-01 2.50000000e-01] [3.06460535e-01 5.00000000e-01 2.50000000e-01] [6.51042192e-01 3.53136678e-01 8.26078935e-01] [3.48957808e-01 6.46863322e-01 8.26078935e-01] [8.48957808e-01 8.53136678e-01 1.73921065e-01] [1.51042192e-01 1.46863322e-01 1.73921065e-01] [1.51042192e-01 8.53136678e-01 3.26078935e-01] [8.48957808e-01 1.46863322e-01 3.26078935e-01] [3.48957808e-01 3.53136678e-01 6.73921065e-01] [6.51042192e-01 6.46863322e-01 6.73921065e-01] [3.48957808e-01 6.46863322e-01 1.73921065e-01] [6.51042192e-01 3.53136678e-01 1.73921065e-01] [1.51042192e-01 1.46863322e-01 8.26078935e-01] [8.48957808e-01 8.53136678e-01 8.26078935e-01] [8.48957808e-01 1.46863322e-01 6.73921065e-01] [1.51042192e-01 8.53136678e-01 6.73921065e-01] [6.51042192e-01 6.46863322e-01 3.26078935e-01] [3.48957808e-01 3.53136678e-01 3.26078935e-01]] cellpar = Cell([[6.904728322401415, -1.924587478976921e-36, 0.0], [1.8890638418754888e-36, 7.4117689713754045, 0.0], [0.0, 0.0, 8.22809256475501]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.67882590e-20 5.02241001e-20 -5.57557240e-20] [-4.38639929e-21 -3.13900626e-21 -1.30677478e-20] [ 2.20576485e-20 -1.19674614e-20 1.95778003e-20] [-1.16970648e-20 3.26037801e-57 0.00000000e+00] [ 6.14595653e-20 2.79927934e-20 4.20524548e-20] [-3.99802018e-21 6.70717353e-21 -2.84836065e-20] [-3.50911943e-20 -1.25560250e-20 -2.78778620e-20] [ 2.33941295e-20 3.13900626e-21 2.78778620e-20] [ 1.24909797e-46 4.90085372e-10 5.19265644e-29] [-4.35749619e-29 -4.90085372e-10 -3.89449233e-29] [ 1.24909797e-46 4.90085372e-10 0.00000000e+00] [-7.76179008e-29 -4.90085372e-10 -1.80525947e-29] [-1.24909797e-46 -4.90085372e-10 -1.03853129e-28] [ 1.14724704e-28 4.90085372e-10 3.69165419e-29] [-1.24909797e-46 -4.90085372e-10 -1.03853129e-28] [-9.66819467e-29 4.90085372e-10 -8.43806671e-29] [-5.76463600e-10 -9.35496765e-29 5.19265644e-29] [ 5.76463600e-10 1.87099353e-28 1.03853129e-28] [ 5.76463600e-10 2.94718024e-28 1.18001089e-28] [-5.76463600e-10 -2.33874191e-28 1.03853129e-28] [ 5.76463600e-10 -1.87099353e-28 1.03853129e-28] [-5.76463600e-10 1.70735011e-28 9.63481175e-29] [-5.76463600e-10 -1.40324515e-28 -5.19265644e-29] [ 5.76463600e-10 -1.87099353e-28 1.03853129e-28] [ 3.70857729e-09 -2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 -2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 -2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 -2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 2.31342526e-09 4.03296845e-09] [-3.70857729e-09 2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 -2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 -2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 -2.31342526e-09 4.03296845e-09] [ 3.70857729e-09 2.31342526e-09 -4.03296845e-09] [-3.70857729e-09 -2.31342526e-09 -4.03296845e-09]] stress = [ 9.62883402e-11 1.78011165e-10 -1.26195566e-11 0.00000000e+00 0.00000000e+00 1.01021054e-27] energy per atom = -2.9668485560295186 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0