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 14:22:08 -136.119402 1.905419 BFGS: 1 14:22:08 -136.987398 1.674447 BFGS: 2 14:22:08 -137.697149 1.341887 BFGS: 3 14:22:08 -138.135173 0.960665 BFGS: 4 14:22:09 -138.509714 1.318848 BFGS: 5 14:22:09 -138.771929 1.587869 BFGS: 6 14:22:10 -139.165531 0.575090 BFGS: 7 14:22:10 -139.205654 0.595481 BFGS: 8 14:22:11 -139.246729 0.621839 BFGS: 9 14:22:11 -139.261123 0.623566 BFGS: 10 14:22:11 -139.301879 0.622589 BFGS: 11 14:22:12 -139.337723 0.621636 BFGS: 12 14:22:12 -139.378384 0.616156 BFGS: 13 14:22:12 -139.419196 0.610171 BFGS: 14 14:22:13 -139.460198 0.603524 BFGS: 15 14:22:13 -139.501222 0.596309 BFGS: 16 14:22:14 -139.542112 0.588613 BFGS: 17 14:22:15 -139.582729 0.580509 BFGS: 18 14:22:15 -139.622955 0.572051 BFGS: 19 14:22:16 -139.662683 0.563277 BFGS: 20 14:22:16 -139.701668 0.549081 BFGS: 21 14:22:16 -139.740204 0.539263 BFGS: 22 14:22:17 -139.777831 0.529588 BFGS: 23 14:22:17 -139.815431 0.514927 BFGS: 24 14:22:18 -139.851048 0.502524 BFGS: 25 14:22:18 -139.885476 0.491257 BFGS: 26 14:22:19 -139.918918 0.480468 BFGS: 27 14:22:19 -139.951053 0.463095 BFGS: 28 14:22:19 -139.982855 0.452053 BFGS: 29 14:22:20 -140.014041 0.441956 BFGS: 30 14:22:20 -140.044381 0.432435 BFGS: 31 14:22:21 -140.073794 0.423335 BFGS: 32 14:22:21 -140.102287 0.414580 BFGS: 33 14:22:22 -140.129897 0.406131 BFGS: 34 14:22:22 -140.156669 0.397963 BFGS: 35 14:22:23 -140.182645 0.390057 BFGS: 36 14:22:23 -140.207793 0.375923 BFGS: 37 14:22:24 -140.231946 0.369171 BFGS: 38 14:22:24 -140.255454 0.362507 BFGS: 39 14:22:25 -140.278314 0.355955 BFGS: 40 14:22:26 -140.300538 0.349535 BFGS: 41 14:22:26 -140.322140 0.343257 BFGS: 42 14:22:26 -140.343138 0.337131 BFGS: 43 14:22:27 -140.363548 0.331159 BFGS: 44 14:22:27 -140.383386 0.325347 BFGS: 45 14:22:28 -140.402666 0.319694 BFGS: 46 14:22:28 -140.421495 0.314201 BFGS: 47 14:22:28 -140.439699 0.308874 BFGS: 48 14:22:29 -140.457387 0.303706 BFGS: 49 14:22:29 -140.474571 0.298697 BFGS: 50 14:22:30 -140.491263 0.293848 BFGS: 51 14:22:30 -140.507474 0.289157 BFGS: 52 14:22:31 -140.524103 0.284669 BFGS: 53 14:22:31 -140.541344 0.284325 BFGS: 54 14:22:31 -140.557680 0.281917 BFGS: 55 14:22:32 -140.573365 0.278645 BFGS: 56 14:22:32 -140.588485 0.274987 BFGS: 57 14:22:33 -140.603090 0.271174 BFGS: 58 14:22:33 -140.617215 0.267326 BFGS: 59 14:22:34 -140.631218 0.263495 BFGS: 60 14:22:34 -140.644450 0.259768 BFGS: 61 14:22:34 -140.657277 0.256132 BFGS: 62 14:22:35 -140.669714 0.252612 BFGS: 63 14:22:35 -140.681778 0.249225 BFGS: 64 14:22:36 -140.693145 0.242222 BFGS: 65 14:22:36 -140.703984 0.238672 BFGS: 66 14:22:37 -140.714568 0.235405 BFGS: 67 14:22:37 -140.725203 0.232360 BFGS: 68 14:22:38 -140.735228 0.229561 BFGS: 69 14:22:38 -140.744987 0.226944 BFGS: 70 14:22:39 -140.754492 0.224495 BFGS: 71 14:22:39 -140.763718 0.222190 BFGS: 72 14:22:40 -140.772294 0.219797 BFGS: 73 14:22:40 -140.780500 0.208628 BFGS: 74 14:22:41 -140.788957 0.205837 BFGS: 75 14:22:41 -140.796741 0.203769 BFGS: 76 14:22:42 -140.804296 0.202011 BFGS: 77 14:22:42 -140.811664 0.200652 BFGS: 78 14:22:43 -140.818839 0.199350 BFGS: 79 14:22:43 -140.772785 0.207744 BFGS: 80 14:22:44 -140.781209 0.209697 BFGS: 81 14:22:44 -140.789391 0.210857 BFGS: 82 14:22:45 -140.797367 0.211440 BFGS: 83 14:22:46 -140.805178 0.211756 BFGS: 84 14:22:46 -140.812820 0.211793 BFGS: 85 14:22:47 -140.820320 0.211828 BFGS: 86 14:22:47 -140.827653 0.211282 BFGS: 87 14:22:48 -140.834848 0.211695 BFGS: 88 14:22:48 -140.841892 0.211573 BFGS: 89 14:22:48 -140.848801 0.211427 BFGS: 90 14:22:49 -140.855581 0.211260 BFGS: 91 14:22:49 -140.862234 0.211091 BFGS: 92 14:22:50 -140.868764 0.210918 BFGS: 93 14:22:50 -140.875174 0.210741 BFGS: 94 14:22:51 -140.881469 0.210559 BFGS: 95 14:22:52 -140.887651 0.210377 BFGS: 96 14:22:52 -140.893912 0.211163 BFGS: 97 14:22:53 -140.899869 0.217791 BFGS: 98 14:22:53 -140.905727 0.217509 BFGS: 99 14:22:54 -140.911477 0.236592 BFGS: 100 14:22:54 -140.919595 0.222983 BFGS: 101 14:22:55 -140.925125 0.231020 BFGS: 102 14:22:55 -140.930557 0.248631 BFGS: 103 14:22:56 -140.935907 0.235335 BFGS: 104 14:22:57 -140.941166 0.255513 BFGS: 105 14:22:57 -140.946347 0.244212 BFGS: 106 14:22:58 -140.951443 0.262400 BFGS: 107 14:22:59 -140.956470 0.265820 BFGS: 108 14:22:59 -140.961426 0.269215 BFGS: 109 14:23:00 -140.966314 0.272579 BFGS: 110 14:23:01 -140.972386 0.276921 BFGS: 111 14:23:01 -140.977136 0.279927 BFGS: 112 14:23:02 -140.981825 0.283019 BFGS: 113 14:23:02 -140.986458 0.286144 BFGS: 114 14:23:03 -140.991035 0.289267 BFGS: 115 14:23:03 -140.995563 0.292392 BFGS: 116 14:23:03 -141.000042 0.295532 BFGS: 117 14:23:04 -141.004475 0.298551 BFGS: 118 14:23:04 -141.008868 0.301524 BFGS: 119 14:23:05 -141.013330 0.304576 BFGS: 120 14:23:05 -141.017785 0.307478 BFGS: 121 14:23:06 -141.025244 0.312902 BFGS: 122 14:23:06 -141.029473 0.314953 BFGS: 123 14:23:07 -141.033668 0.317302 BFGS: 124 14:23:07 -141.038798 0.319905 BFGS: 125 14:23:08 -141.042941 0.322488 BFGS: 126 14:23:08 -141.047064 0.325091 BFGS: 127 14:23:09 -141.051170 0.327691 BFGS: 128 14:23:10 -141.055261 0.330276 BFGS: 129 14:23:10 -141.059339 0.332840 BFGS: 130 14:23:10 -141.063406 0.335378 BFGS: 131 14:23:11 -141.067465 0.337889 BFGS: 132 14:23:11 -141.071516 0.340371 BFGS: 133 14:23:12 -141.079750 0.346216 BFGS: 134 14:23:12 -141.083791 0.347681 BFGS: 135 14:23:13 -141.087827 0.349480 BFGS: 136 14:23:13 -141.091862 0.351465 BFGS: 137 14:23:14 -141.095900 0.353549 BFGS: 138 14:23:15 -141.099945 0.355684 BFGS: 139 14:23:15 -141.103997 0.357839 BFGS: 140 14:23:16 -141.108060 0.359995 BFGS: 141 14:23:16 -141.112135 0.362141 BFGS: 142 14:23:16 -141.116224 0.364272 BFGS: 143 14:23:17 -141.121002 0.366451 BFGS: 144 14:23:18 -141.125126 0.368546 BFGS: 145 14:23:19 -141.129269 0.370613 BFGS: 146 14:23:19 -141.133433 0.372651 BFGS: 147 14:23:20 -141.137618 0.374662 BFGS: 148 14:23:21 -141.141827 0.376647 BFGS: 149 14:23:21 -141.146062 0.378605 BFGS: 150 14:23:21 -141.150322 0.380537 BFGS: 151 14:23:22 -141.154611 0.382443 BFGS: 152 14:23:23 -141.158929 0.384324 BFGS: 153 14:23:23 -141.163394 0.386262 BFGS: 154 14:23:23 -141.167782 0.388073 BFGS: 155 14:23:24 -141.172204 0.389867 BFGS: 156 14:23:24 -141.176660 0.391642 BFGS: 157 14:23:25 -141.181152 0.393393 BFGS: 158 14:23:26 -141.185681 0.395123 BFGS: 159 14:23:26 -141.190250 0.396832 BFGS: 160 14:23:27 -141.194857 0.398535 BFGS: 161 14:23:27 -141.199514 0.400164 BFGS: 162 14:23:28 -141.204211 0.401776 BFGS: 163 14:23:28 -141.208949 0.403366 BFGS: 164 14:23:29 -141.213730 0.404934 BFGS: 165 14:23:30 -141.218553 0.406479 BFGS: 166 14:23:30 -141.223421 0.408001 BFGS: 167 14:23:31 -141.228335 0.409501 BFGS: 168 14:23:31 -141.233295 0.410978 BFGS: 169 14:23:32 -141.238302 0.412434 BFGS: 170 14:23:32 -141.243357 0.413868 BFGS: 171 14:23:33 -141.248461 0.415281 BFGS: 172 14:23:33 -141.253615 0.416672 BFGS: 173 14:23:33 -141.258820 0.418042 BFGS: 174 14:23:34 -141.264077 0.419391 BFGS: 175 14:23:35 -141.269385 0.420719 BFGS: 176 14:23:35 -141.274747 0.422026 BFGS: 177 14:23:36 -141.280163 0.423312 BFGS: 178 14:23:36 -141.285633 0.424578 BFGS: 179 14:23:37 -141.291158 0.425823 BFGS: 180 14:23:37 -141.296739 0.427047 BFGS: 181 14:23:38 -141.302377 0.428252 BFGS: 182 14:23:39 -141.308072 0.429436 BFGS: 183 14:23:39 -141.313825 0.430599 BFGS: 184 14:23:40 -141.319637 0.431743 BFGS: 185 14:23:40 -141.325507 0.432866 BFGS: 186 14:23:41 -141.331438 0.433970 BFGS: 187 14:23:41 -141.337428 0.435053 BFGS: 188 14:23:41 -141.343479 0.436117 BFGS: 189 14:23:42 -141.349591 0.437160 BFGS: 190 14:23:42 -141.355765 0.438184 BFGS: 191 14:23:43 -141.362001 0.439188 BFGS: 192 14:23:44 -141.368299 0.440172 BFGS: 193 14:23:44 -141.374661 0.441137 BFGS: 194 14:23:45 -141.381086 0.442081 BFGS: 195 14:23:45 -141.387575 0.443006 BFGS: 196 14:23:46 -141.394128 0.443912 BFGS: 197 14:23:46 -141.400796 0.440804 BFGS: 198 14:23:47 -141.409600 0.441295 BFGS: 199 14:23:47 -141.418462 0.441693 BFGS: 200 14:23:48 -141.427368 0.442103 BFGS: 201 14:23:49 -141.436305 0.442554 BFGS: 202 14:23:49 -141.445268 0.443048 BFGS: 203 14:23:50 -141.454250 0.443580 BFGS: 204 14:23:50 -141.463249 0.444139 BFGS: 205 14:23:51 -141.472263 0.444716 BFGS: 206 14:23:51 -141.481291 0.445303 BFGS: 207 14:23:52 -141.490332 0.445892 BFGS: 208 14:23:52 -141.499387 0.446478 BFGS: 209 14:23:53 -141.508455 0.447059 BFGS: 210 14:23:53 -141.517536 0.447630 BFGS: 211 14:23:54 -141.526630 0.448190 BFGS: 212 14:23:54 -141.535737 0.448737 BFGS: 213 14:23:55 -141.544858 0.449270 BFGS: 214 14:23:55 -141.553993 0.449790 BFGS: 215 14:23:55 -141.563141 0.450294 BFGS: 216 14:23:56 -141.572304 0.450783 BFGS: 217 14:23:56 -141.581480 0.451257 BFGS: 218 14:23:57 -141.590671 0.451715 BFGS: 219 14:23:57 -141.599875 0.452158 BFGS: 220 14:23:58 -141.609095 0.452584 BFGS: 221 14:23:58 -141.618328 0.452995 BFGS: 222 14:23:59 -141.627577 0.453389 BFGS: 223 14:23:59 -141.636840 0.453768 BFGS: 224 14:24:00 -141.646117 0.454130 BFGS: 225 14:24:00 -141.655410 0.454477 BFGS: 226 14:24:00 -141.664717 0.454807 BFGS: 227 14:24:01 -141.674039 0.455121 BFGS: 228 14:24:01 -141.683377 0.455419 BFGS: 229 14:24:01 -141.692729 0.455700 BFGS: 230 14:24:02 -141.702096 0.455966 BFGS: 231 14:24:02 -141.711478 0.456214 BFGS: 232 14:24:03 -141.720875 0.456447 BFGS: 233 14:24:03 -141.730286 0.456663 BFGS: 234 14:24:03 -141.739647 0.456865 BFGS: 235 14:24:04 -141.749102 0.457366 BFGS: 236 14:24:04 -141.758575 0.457746 BFGS: 237 14:24:04 -141.768065 0.458040 BFGS: 238 14:24:05 -141.777572 0.458269 BFGS: 239 14:24:05 -141.787096 0.458448 BFGS: 240 14:24:06 -141.796635 0.458589 BFGS: 241 14:24:06 -141.806189 0.458695 BFGS: 242 14:24:06 -141.815759 0.458772 BFGS: 243 14:24:07 -141.825343 0.458824 BFGS: 244 14:24:07 -141.834942 0.458853 BFGS: 245 14:24:07 -141.844556 0.458860 BFGS: 246 14:24:08 -141.854183 0.458847 BFGS: 247 14:24:08 -141.863825 0.458814 BFGS: 248 14:24:08 -141.873480 0.458762 BFGS: 249 14:24:09 -141.883148 0.458691 BFGS: 250 14:24:09 -141.892829 0.458602 BFGS: 251 14:24:10 -141.902524 0.458495 BFGS: 252 14:24:10 -141.912230 0.458370 BFGS: 253 14:24:11 -141.921949 0.458227 BFGS: 254 14:24:11 -141.931681 0.458066 BFGS: 255 14:24:11 -141.941424 0.457888 BFGS: 256 14:24:12 -141.951178 0.457693 BFGS: 257 14:24:12 -141.960944 0.457480 BFGS: 258 14:24:12 -141.970721 0.457250 BFGS: 259 14:24:13 -141.980508 0.457002 BFGS: 260 14:24:13 -141.990306 0.456736 BFGS: 261 14:24:14 -142.000115 0.456453 BFGS: 262 14:24:14 -142.009933 0.456153 BFGS: 263 14:24:14 -142.019760 0.455835 BFGS: 264 14:24:14 -142.029597 0.455499 BFGS: 265 14:24:14 -142.039443 0.455146 BFGS: 266 14:24:14 -142.049298 0.454774 BFGS: 267 14:24:14 -142.059161 0.454386 BFGS: 268 14:24:15 -142.069032 0.453979 BFGS: 269 14:24:15 -142.078904 0.460760 BFGS: 270 14:24:15 -142.088979 0.452627 BFGS: 271 14:24:15 -142.098905 0.452139 BFGS: 272 14:24:15 -142.108833 0.458862 BFGS: 273 14:24:15 -142.118876 0.450874 BFGS: 274 14:24:15 -142.128823 0.450368 BFGS: 275 14:24:15 -142.138768 0.449853 BFGS: 276 14:24:16 -142.148711 0.449326 BFGS: 277 14:24:16 -142.158651 0.448788 BFGS: 278 14:24:16 -142.168588 0.448238 BFGS: 279 14:24:17 -142.178521 0.447675 BFGS: 280 14:24:17 -142.188449 0.447098 BFGS: 281 14:24:18 -142.198372 0.446508 BFGS: 282 14:24:18 -142.208288 0.445904 BFGS: 283 14:24:18 -142.218198 0.445285 BFGS: 284 14:24:19 -142.228100 0.444652 BFGS: 285 14:24:19 -142.237994 0.444004 BFGS: 286 14:24:20 -142.247880 0.443342 BFGS: 287 14:24:20 -142.257756 0.442664 BFGS: 288 14:24:21 -142.267623 0.441971 BFGS: 289 14:24:21 -142.277480 0.441262 BFGS: 290 14:24:21 -142.287326 0.440538 BFGS: 291 14:24:22 -142.297160 0.439798 BFGS: 292 14:24:22 -142.306983 0.439042 BFGS: 293 14:24:23 -142.316794 0.438269 BFGS: 294 14:24:23 -142.326592 0.437480 BFGS: 295 14:24:23 -142.336376 0.436675 BFGS: 296 14:24:24 -142.346148 0.435852 BFGS: 297 14:24:24 -142.355905 0.435013 BFGS: 298 14:24:25 -142.365648 0.434156 BFGS: 299 14:24:25 -142.375375 0.433281 BFGS: 300 14:24:26 -142.385088 0.432389 BFGS: 301 14:24:26 -142.394784 0.431478 BFGS: 302 14:24:26 -142.404465 0.430550 BFGS: 303 14:24:27 -142.414129 0.429603 BFGS: 304 14:24:27 -142.423775 0.428635 BFGS: 305 14:24:27 -142.433405 0.427650 BFGS: 306 14:24:28 -142.443017 0.426646 BFGS: 307 14:24:28 -142.452611 0.425622 BFGS: 308 14:24:29 -142.462186 0.424578 BFGS: 309 14:24:29 -142.471742 0.423514 BFGS: 310 14:24:29 -142.481280 0.422429 BFGS: 311 14:24:30 -142.490798 0.421324 BFGS: 312 14:24:30 -142.500296 0.420197 BFGS: 313 14:24:30 -142.509773 0.419049 BFGS: 314 14:24:31 -142.519231 0.417879 BFGS: 315 14:24:31 -142.528667 0.416686 BFGS: 316 14:24:32 -142.538082 0.415471 BFGS: 317 14:24:32 -142.547476 0.414233 BFGS: 318 14:24:33 -142.556848 0.412972 BFGS: 319 14:24:33 -142.566197 0.411687 BFGS: 320 14:24:34 -142.575525 0.416039 BFGS: 321 14:24:34 -142.584829 0.421499 BFGS: 322 14:24:35 -142.594111 0.427006 BFGS: 323 14:24:35 -142.603369 0.432559 BFGS: 324 14:24:35 -142.612604 0.438159 BFGS: 325 14:24:36 -142.621815 0.443804 BFGS: 326 14:24:36 -142.631002 0.449494 BFGS: 327 14:24:36 -142.640165 0.455229 BFGS: 328 14:24:37 -142.649303 0.461008 BFGS: 329 14:24:37 -142.658417 0.466830 BFGS: 330 14:24:37 -142.667505 0.472695 BFGS: 331 14:24:38 -142.676569 0.478601 BFGS: 332 14:24:38 -142.685607 0.484549 BFGS: 333 14:24:39 -142.694620 0.490536 BFGS: 334 14:24:39 -142.703607 0.496563 BFGS: 335 14:24:39 -142.712568 0.502628 BFGS: 336 14:24:40 -142.721503 0.508729 BFGS: 337 14:24:40 -142.730412 0.514866 BFGS: 338 14:24:41 -142.739295 0.521038 BFGS: 339 14:24:41 -142.748152 0.527243 BFGS: 340 14:24:41 -142.756982 0.533479 BFGS: 341 14:24:42 -142.765785 0.539746 BFGS: 342 14:24:42 -142.774562 0.546041 BFGS: 343 14:24:42 -142.783312 0.552364 BFGS: 344 14:24:43 -142.792035 0.558711 BFGS: 345 14:24:43 -142.800732 0.565082 BFGS: 346 14:24:43 -142.809401 0.571475 BFGS: 347 14:24:44 -142.818044 0.577887 BFGS: 348 14:24:44 -142.826659 0.584316 BFGS: 349 14:24:44 -142.835248 0.590761 BFGS: 350 14:24:45 -142.843810 0.597218 BFGS: 351 14:24:45 -142.852344 0.603686 BFGS: 352 14:24:45 -142.860852 0.610163 BFGS: 353 14:24:46 -142.869334 0.616645 BFGS: 354 14:24:46 -142.877788 0.623130 BFGS: 355 14:24:46 -142.886216 0.629615 BFGS: 356 14:24:47 -142.894617 0.636097 BFGS: 357 14:24:47 -142.902992 0.642574 BFGS: 358 14:24:47 -142.911340 0.649042 BFGS: 359 14:24:48 -142.919662 0.655499 BFGS: 360 14:24:48 -142.927959 0.661941 BFGS: 361 14:24:49 -142.936229 0.668365 BFGS: 362 14:24:49 -142.944474 0.674767 BFGS: 363 14:24:49 -142.952693 0.681145 BFGS: 364 14:24:50 -142.960887 0.687494 BFGS: 365 14:24:50 -142.969057 0.693811 BFGS: 366 14:24:50 -142.977202 0.700093 BFGS: 367 14:24:51 -142.985323 0.706336 BFGS: 368 14:24:51 -142.993419 0.712536 BFGS: 369 14:24:52 -143.001493 0.718689 BFGS: 370 14:24:52 -143.009544 0.724792 BFGS: 371 14:24:52 -143.017572 0.730841 BFGS: 372 14:24:53 -143.024864 0.737271 BFGS: 373 14:24:53 -143.032843 0.743193 BFGS: 374 14:24:53 -143.040801 0.749050 BFGS: 375 14:24:54 -143.048738 0.754838 BFGS: 376 14:24:54 -143.056657 0.760552 BFGS: 377 14:24:54 -143.064557 0.766190 BFGS: 378 14:24:55 -143.072440 0.771747 BFGS: 379 14:24:55 -143.080308 0.777221 BFGS: 380 14:24:55 -143.088161 0.782607 BFGS: 381 14:24:56 -143.096001 0.787904 BFGS: 382 14:24:56 -143.103830 0.793108 BFGS: 383 14:24:56 -143.111649 0.798217 BFGS: 384 14:24:57 -143.115880 0.808135 BFGS: 385 14:24:57 -143.123457 0.812756 BFGS: 386 14:24:58 -143.130919 0.817235 BFGS: 387 14:24:58 -143.138272 0.821565 BFGS: 388 14:24:58 -143.144390 0.826417 BFGS: 389 14:24:59 -143.151541 0.830430 BFGS: 390 14:24:59 -143.158602 0.834290 BFGS: 391 14:24:59 -143.165580 0.837998 BFGS: 392 14:25:00 -143.172483 0.841557 BFGS: 393 14:25:00 -143.179316 0.844972 BFGS: 394 14:25:01 -143.186088 0.848247 BFGS: 395 14:25:01 -143.192806 0.851388 BFGS: 396 14:25:02 -143.199478 0.854403 BFGS: 397 14:25:02 -143.206111 0.857301 BFGS: 398 14:25:02 -143.212713 0.860089 BFGS: 399 14:25:03 -143.218815 0.863686 BFGS: 400 14:25:03 -143.223482 0.868734 BFGS: 401 14:25:03 -143.230039 0.871175 BFGS: 402 14:25:04 -143.236603 0.873564 BFGS: 403 14:25:04 -143.243185 0.875914 BFGS: 404 14:25:04 -143.249794 0.878238 BFGS: 405 14:25:05 -143.256440 0.880548 BFGS: 406 14:25:05 -143.263134 0.882868 BFGS: 407 14:25:05 -143.269885 0.885212 BFGS: 408 14:25:06 -143.276705 0.887590 BFGS: 409 14:25:06 -143.283606 0.890043 BFGS: 410 14:25:07 -143.290598 0.892582 BFGS: 411 14:25:07 -143.297694 0.895228 BFGS: 412 14:25:07 -143.304905 0.898005 BFGS: 413 14:25:08 -143.306653 0.907803 BFGS: 414 14:25:08 -143.314180 0.910652 BFGS: 415 14:25:08 -143.321866 0.913750 BFGS: 416 14:25:09 -143.329725 0.917106 BFGS: 417 14:25:09 -143.337767 0.920732 BFGS: 418 14:25:10 -143.346005 0.924643 BFGS: 419 14:25:10 -143.354451 0.928852 BFGS: 420 14:25:11 -143.363114 0.933374 BFGS: 421 14:25:11 -143.372006 0.938219 BFGS: 422 14:25:11 -143.381136 0.943397 BFGS: 423 14:25:12 -143.390515 0.948911 BFGS: 424 14:25:12 -143.400151 0.954766 BFGS: 425 14:25:13 -143.410050 0.960956 BFGS: 426 14:25:13 -143.420221 0.967476 BFGS: 427 14:25:13 -143.430669 0.974315 BFGS: 428 14:25:14 -143.441399 0.981455 BFGS: 429 14:25:14 -143.452413 0.988876 BFGS: 430 14:25:14 -143.463714 0.996554 BFGS: 431 14:25:14 -143.475304 1.004459 BFGS: 432 14:25:15 -143.487182 1.012558 BFGS: 433 14:25:15 -143.499348 1.020816 BFGS: 434 14:25:16 -143.511759 0.957600 BFGS: 435 14:25:16 -143.523006 0.903973 BFGS: 436 14:25:16 -143.535047 0.890918 BFGS: 437 14:25:17 -143.547325 0.881666 BFGS: 438 14:25:17 -143.559837 0.873537 BFGS: 439 14:25:18 -143.572602 0.865570 BFGS: 440 14:25:18 -143.585642 0.857244 BFGS: 441 14:25:18 -143.598980 0.848204 BFGS: 442 14:25:19 -143.612637 0.838157 BFGS: 443 14:25:19 -143.626637 0.826828 BFGS: 444 14:25:20 -143.641004 0.813925 BFGS: 445 14:25:20 -143.655766 0.799123 BFGS: 446 14:25:20 -143.670952 0.782032 BFGS: 447 14:25:21 -143.686598 0.762166 BFGS: 448 14:25:21 -143.702750 0.738895 BFGS: 449 14:25:22 -143.719467 0.711353 BFGS: 450 14:25:22 -143.737106 0.678317 BFGS: 451 14:25:23 -143.754005 0.640865 BFGS: 452 14:25:23 -143.763466 0.586507 BFGS: 453 14:25:23 -143.781045 0.537585 BFGS: 454 14:25:24 -143.794292 0.491756 BFGS: 455 14:25:24 -143.806974 0.443632 BFGS: 456 14:25:25 -143.819325 0.392985 BFGS: 457 14:25:25 -143.831759 0.339955 BFGS: 458 14:25:26 -143.851382 0.274798 BFGS: 459 14:25:26 -143.865807 0.219862 BFGS: 460 14:25:27 -143.877398 0.220091 BFGS: 461 14:25:27 -143.887190 0.227066 BFGS: 462 14:25:28 -143.896094 0.232593 BFGS: 463 14:25:28 -143.904637 0.236960 BFGS: 464 14:25:29 -143.912702 0.240292 BFGS: 465 14:25:29 -143.920509 0.242715 BFGS: 466 14:25:29 -143.928120 0.244283 BFGS: 467 14:25:30 -143.935564 0.245024 BFGS: 468 14:25:30 -143.942861 0.244956 BFGS: 469 14:25:30 -143.950024 0.244080 BFGS: 470 14:25:31 -143.957063 0.242394 BFGS: 471 14:25:31 -143.963991 0.239873 BFGS: 472 14:25:32 -143.970817 0.236494 BFGS: 473 14:25:32 -143.977553 0.232211 BFGS: 474 14:25:32 -143.984214 0.226967 BFGS: 475 14:25:33 -143.991719 0.220679 BFGS: 476 14:25:33 -143.997837 0.213715 BFGS: 477 14:25:33 -144.003173 0.206689 BFGS: 478 14:25:34 -144.007902 0.199667 BFGS: 479 14:25:34 -144.012162 0.192703 BFGS: 480 14:25:35 -144.016058 0.185837 BFGS: 481 14:25:35 -144.019668 0.179104 BFGS: 482 14:25:35 -144.023056 0.172526 BFGS: 483 14:25:36 -144.026267 0.166123 BFGS: 484 14:25:36 -144.030206 0.159943 BFGS: 485 14:25:37 -144.033159 0.153901 BFGS: 486 14:25:37 -144.036023 0.148061 BFGS: 487 14:25:38 -144.038815 0.142422 BFGS: 488 14:25:38 -144.041546 0.136985 BFGS: 489 14:25:38 -144.044227 0.131746 BFGS: 490 14:25:39 -144.046709 0.106968 BFGS: 491 14:25:39 -144.049146 0.102507 BFGS: 492 14:25:39 -144.051568 0.098294 BFGS: 493 14:25:40 -144.053975 0.094308 BFGS: 494 14:25:40 -144.056364 0.090534 BFGS: 495 14:25:41 -144.058736 0.086957 BFGS: 496 14:25:41 -144.061089 0.083564 BFGS: 497 14:25:41 -144.063421 0.080346 BFGS: 498 14:25:42 -144.065733 0.077292 BFGS: 499 14:25:42 -144.068023 0.074394 BFGS: 500 14:25:42 -144.070290 0.071643 BFGS: 501 14:25:43 -144.072534 0.069033 BFGS: 502 14:25:43 -144.074754 0.066555 BFGS: 503 14:25:43 -144.076948 0.064204 BFGS: 504 14:25:44 -144.079117 0.061974 BFGS: 505 14:25:44 -144.081259 0.059858 BFGS: 506 14:25:44 -144.083374 0.057852 BFGS: 507 14:25:45 -144.085461 0.055949 BFGS: 508 14:25:45 -144.087518 0.054146 BFGS: 509 14:25:45 -144.089546 0.052438 BFGS: 510 14:25:46 -144.091544 0.050820 BFGS: 511 14:25:46 -144.093510 0.049287 BFGS: 512 14:25:46 -144.095444 0.047837 BFGS: 513 14:25:47 -144.097345 0.046465 BFGS: 514 14:25:47 -144.099213 0.045167 BFGS: 515 14:25:48 -144.101046 0.043940 BFGS: 516 14:25:48 -144.102844 0.042781 BFGS: 517 14:25:48 -144.104606 0.041685 BFGS: 518 14:25:49 -144.106332 0.040651 BFGS: 519 14:25:49 -144.108020 0.039675 BFGS: 520 14:25:49 -144.109670 0.038754 BFGS: 521 14:25:50 -144.111281 0.037885 BFGS: 522 14:25:50 -144.112852 0.037066 BFGS: 523 14:25:51 -144.114384 0.036294 BFGS: 524 14:25:51 -144.115875 0.035566 BFGS: 525 14:25:51 -144.117324 0.034879 BFGS: 526 14:25:52 -144.118731 0.034232 BFGS: 527 14:25:52 -144.120096 0.033622 BFGS: 528 14:25:52 -144.121418 0.033046 BFGS: 529 14:25:53 -144.122696 0.032502 BFGS: 530 14:25:53 -144.123930 0.031987 BFGS: 531 14:25:53 -144.125120 0.031499 BFGS: 532 14:25:53 -144.126264 0.031037 BFGS: 533 14:25:54 -144.127364 0.030598 BFGS: 534 14:25:54 -144.128417 0.030180 BFGS: 535 14:25:55 -144.129424 0.029780 BFGS: 536 14:25:55 -144.130385 0.029396 BFGS: 537 14:25:55 -144.131299 0.029025 BFGS: 538 14:25:56 -144.132167 0.028665 BFGS: 539 14:25:56 -144.132987 0.028312 BFGS: 540 14:25:57 -144.133760 0.027964 BFGS: 541 14:25:57 -144.134485 0.027617 BFGS: 542 14:25:57 -144.135163 0.027267 BFGS: 543 14:25:58 -144.135793 0.026911 BFGS: 544 14:25:58 -144.136376 0.026543 BFGS: 545 14:25:58 -144.136911 0.026159 BFGS: 546 14:25:59 -144.137399 0.025751 BFGS: 547 14:25:59 -144.137839 0.025311 BFGS: 548 14:25:59 -144.138232 0.024831 BFGS: 549 14:26:00 -144.138579 0.024296 BFGS: 550 14:26:00 -144.138880 0.023691 BFGS: 551 14:26:01 -144.139135 0.023195 BFGS: 552 14:26:01 -144.139346 0.023288 BFGS: 553 14:26:01 -144.139516 0.023394 BFGS: 554 14:26:02 -144.139647 0.023523 BFGS: 555 14:26:02 -144.139749 0.023689 BFGS: 556 14:26:02 -144.139834 0.023891 BFGS: 557 14:26:03 -144.139947 0.024145 BFGS: 558 14:26:03 -144.140165 0.024565 BFGS: 559 14:26:04 -144.140362 0.024781 BFGS: 560 14:26:04 -144.140452 0.024612 BFGS: 561 14:26:04 -144.140505 0.024135 BFGS: 562 14:26:05 -144.140530 0.023513 BFGS: 563 14:26:05 -144.140565 0.022424 BFGS: 564 14:26:05 -144.140625 0.020449 BFGS: 565 14:26:05 -144.140702 0.020034 BFGS: 566 14:26:06 -144.140799 0.027719 BFGS: 567 14:26:06 -144.140952 0.032843 BFGS: 568 14:26:06 -144.141265 0.036626 BFGS: 569 14:26:06 -144.141874 0.038954 BFGS: 570 14:26:07 -144.142693 0.039041 BFGS: 571 14:26:07 -144.143177 0.038002 BFGS: 572 14:26:07 -144.143601 0.036397 BFGS: 573 14:26:07 -144.144002 0.034321 BFGS: 574 14:26:08 -144.144392 0.031823 BFGS: 575 14:26:08 -144.144776 0.028953 BFGS: 576 14:26:08 -144.145159 0.025787 BFGS: 577 14:26:09 -144.145548 0.022587 BFGS: 578 14:26:09 -144.145861 0.020775 BFGS: 579 14:26:09 -144.146134 0.020208 BFGS: 580 14:26:10 -144.146389 0.019263 BFGS: 581 14:26:10 -144.146562 0.017514 BFGS: 582 14:26:11 -144.146705 0.014952 BFGS: 583 14:26:11 -144.146823 0.012473 BFGS: 584 14:26:11 -144.146912 0.011159 BFGS: 585 14:26:12 -144.146963 0.008620 BFGS: 586 14:26:12 -144.146986 0.006604 BFGS: 587 14:26:12 -144.147016 0.002755 BFGS: 588 14:26:13 -144.147020 0.001792 BFGS: 589 14:26:13 -144.147018 0.001213 BFGS: 590 14:26:13 -144.147016 0.000748 BFGS: 591 14:26:14 -144.147013 0.000430 BFGS: 592 14:26:14 -144.147012 0.000233 BFGS: 593 14:26:14 -144.147012 0.000097 BFGS: 594 14:26:15 -144.147012 0.000036 BFGS: 595 14:26:15 -144.147012 0.000008 BFGS: 596 14:26:16 -144.147012 0.000002 BFGS: 597 14:26:16 -144.147012 0.000000 BFGS: 598 14:26:16 -144.147012 0.000000 BFGS: 599 14:26:17 -144.147012 0.000000 BFGS: 600 14:26:17 -144.147012 0.000000 Minimization converged after 600 steps. Maximum force component: 3.984822358350907e-09 eV/Angstrom Maximum stress component: 1.6230942146280567e-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 8.45181806e-53 0.00000000e+00] [1.16127583e-51 5.00000000e-01 0.00000000e+00] [1.16127583e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.45181806e-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] [8.13340928e-36 8.38592572e-01 2.50000000e-01] [0.00000000e+00 1.61407428e-01 2.50000000e-01] [5.00000000e-01 3.38592572e-01 7.50000000e-01] [5.00000000e-01 6.61407428e-01 7.50000000e-01] [6.53290698e-36 1.61407428e-01 7.50000000e-01] [1.85824606e-36 8.38592572e-01 7.50000000e-01] [5.00000000e-01 6.61407428e-01 2.50000000e-01] [5.00000000e-01 3.38592572e-01 2.50000000e-01] [1.93539465e-01 0.00000000e+00 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 0.00000000e+00 7.50000000e-01] [1.93539465e-01 1.87531304e-35 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([[6.9047283192533015, 4.694151066305014e-37, 0.0], [-7.222769647493856e-36, 7.411768975336617, 0.0], [0.0, 0.0, 8.228092562295188]]) 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] [-1.16970648e-20 2.35425469e-21 2.78778620e-20] [-6.80234576e-21 2.92105377e-20 2.71223828e-20] [-2.92426619e-20 -1.98805031e-57 1.39389310e-20] [ 1.22358477e-56 -1.25560250e-20 -1.39389310e-20] [ 3.50911943e-20 2.38566037e-57 -1.39389310e-20] [ 2.92426619e-20 3.76680751e-20 1.39389310e-20] [-1.77990431e-20 2.34229950e-20 -3.22848238e-20] [-1.16970648e-20 -2.51120501e-20 -1.39389310e-20] [ 3.48599695e-28 9.18011011e-10 1.03853129e-28] [-1.25278015e-28 -9.18011011e-10 1.78497565e-29] [ 3.70387176e-28 9.18011011e-10 1.31439116e-28] [-1.74299847e-28 -9.18011011e-10 1.55779693e-28] [ 2.39662290e-28 -9.18011011e-10 1.49593130e-28] [ 1.74299847e-28 9.18011011e-10 -3.11559386e-28] [ 3.48599695e-28 -9.18011011e-10 1.03853129e-28] [ 2.17874809e-28 9.18011011e-10 -8.11352568e-29] [-6.70010401e-10 1.87099353e-28 -1.03853129e-28] [ 6.70010401e-10 -2.68955320e-28 1.29816411e-29] [ 6.70010401e-10 -2.68955320e-28 0.00000000e+00] [-6.70010401e-10 1.87099353e-28 2.59632822e-29] [ 6.70010401e-10 2.80649030e-28 -2.59632822e-29] [-6.70010401e-10 -4.55503807e-47 -1.03853129e-28] [-6.70010401e-10 3.12441302e-29 -9.28998691e-29] [ 6.70010401e-10 2.80649030e-28 -1.03853129e-28] [ 3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 3.98482236e-09] [-3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 -3.98482236e-09]] stress = [1.10424666e-10 1.51017354e-10 1.62309421e-10 0.00000000e+00 0.00000000e+00 2.02042108e-27] energy per atom = -2.966848556027817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0