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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 17:53:47 -132.050418 1.988267 BFGS: 1 17:53:47 -132.539847 1.857220 BFGS: 2 17:53:48 -133.319483 1.640096 BFGS: 3 17:53:48 -133.851111 1.427308 BFGS: 4 17:53:49 -134.555861 1.238997 BFGS: 5 17:53:49 -135.228004 1.090172 BFGS: 6 17:53:50 -135.887255 0.971929 BFGS: 7 17:53:50 -136.532378 1.205617 BFGS: 8 17:53:51 -137.081628 1.284726 BFGS: 9 17:53:52 -136.999294 2.431671 BFGS: 10 17:53:52 -137.258902 1.120717 BFGS: 11 17:53:53 -137.363232 1.130149 BFGS: 12 17:53:54 -137.587661 1.091868 BFGS: 13 17:53:55 -137.760312 1.040026 BFGS: 14 17:53:55 -137.869634 0.962711 BFGS: 15 17:53:56 -137.984446 0.854778 BFGS: 16 17:53:57 -138.093239 0.788747 BFGS: 17 17:53:57 -138.161283 0.754531 BFGS: 18 17:53:58 -138.191492 0.721262 BFGS: 19 17:53:59 -138.250037 0.683431 BFGS: 20 17:54:00 -138.310829 0.649113 BFGS: 21 17:54:00 -138.363596 0.618654 BFGS: 22 17:54:01 -138.417130 0.591509 BFGS: 23 17:54:02 -138.446916 0.573605 BFGS: 24 17:54:02 -138.442895 0.562614 BFGS: 25 17:54:03 -138.488814 0.551114 BFGS: 26 17:54:04 -138.493455 0.544492 BFGS: 27 17:54:05 -138.535307 0.537135 BFGS: 28 17:54:06 -138.574823 0.531610 BFGS: 29 17:54:07 -138.609289 0.523295 BFGS: 30 17:54:07 -138.644548 0.520375 BFGS: 31 17:54:08 -138.676441 0.517099 BFGS: 32 17:54:09 -138.706196 0.533324 BFGS: 33 17:54:10 -138.734108 0.547799 BFGS: 34 17:54:10 -138.760503 0.559655 BFGS: 35 17:54:10 -138.785610 0.569824 BFGS: 36 17:54:11 -138.809632 0.578581 BFGS: 37 17:54:12 -138.829016 0.587951 BFGS: 38 17:54:13 -138.851302 0.594692 BFGS: 39 17:54:13 -138.873024 0.600488 BFGS: 40 17:54:14 -138.894276 0.605693 BFGS: 41 17:54:14 -138.915151 0.610326 BFGS: 42 17:54:16 -138.935730 0.614466 BFGS: 43 17:54:17 -138.931148 0.616417 BFGS: 44 17:54:18 -138.951199 0.621333 BFGS: 45 17:54:18 -138.971201 0.624517 BFGS: 46 17:54:19 -138.991160 0.627518 BFGS: 47 17:54:19 -139.011104 0.630041 BFGS: 48 17:54:20 -138.994364 0.633654 BFGS: 49 17:54:21 -139.014389 0.633291 BFGS: 50 17:54:21 -139.034292 0.638091 BFGS: 51 17:54:22 -139.054334 0.639238 BFGS: 52 17:54:23 -139.074457 0.640656 BFGS: 53 17:54:23 -139.094666 0.641587 BFGS: 54 17:54:24 -139.114958 0.642251 BFGS: 55 17:54:24 -139.135333 0.642642 BFGS: 56 17:54:25 -139.155791 0.642791 BFGS: 57 17:54:26 -139.176332 0.642715 BFGS: 58 17:54:26 -139.197926 0.642373 BFGS: 59 17:54:27 -139.215926 0.642336 BFGS: 60 17:54:28 -139.236500 0.639556 BFGS: 61 17:54:30 -139.257144 0.639371 BFGS: 62 17:54:31 -139.277895 0.638401 BFGS: 63 17:54:32 -139.298737 0.637363 BFGS: 64 17:54:33 -139.319666 0.636123 BFGS: 65 17:54:34 -139.340674 0.634720 BFGS: 66 17:54:34 -139.361754 0.633194 BFGS: 67 17:54:35 -139.382909 0.631379 BFGS: 68 17:54:36 -139.404128 0.629526 BFGS: 69 17:54:37 -139.425407 0.627507 BFGS: 70 17:54:38 -139.446743 0.625356 BFGS: 71 17:54:39 -139.468129 0.623070 BFGS: 72 17:54:39 -139.489563 0.620653 BFGS: 73 17:54:40 -139.511039 0.618110 BFGS: 74 17:54:41 -139.532553 0.615443 BFGS: 75 17:54:42 -139.554099 0.612656 BFGS: 76 17:54:43 -139.575674 0.609751 BFGS: 77 17:54:43 -139.597272 0.606730 BFGS: 78 17:54:44 -139.618890 0.603597 BFGS: 79 17:54:45 -139.606503 0.602053 BFGS: 80 17:54:46 -139.627999 0.599595 BFGS: 81 17:54:46 -139.649535 0.596110 BFGS: 82 17:54:47 -139.671090 0.592754 BFGS: 83 17:54:48 -139.692662 0.589234 BFGS: 84 17:54:49 -139.714243 0.585617 BFGS: 85 17:54:49 -139.735887 0.581808 BFGS: 86 17:54:50 -139.757472 0.578153 BFGS: 87 17:54:51 -139.779046 0.574145 BFGS: 88 17:54:52 -139.764726 0.568159 BFGS: 89 17:54:52 -139.785960 0.565499 BFGS: 90 17:54:53 -139.807229 0.561442 BFGS: 91 17:54:54 -139.810843 0.557626 BFGS: 92 17:54:55 -139.832025 0.553617 BFGS: 93 17:54:56 -139.845506 0.548969 BFGS: 94 17:54:56 -139.866694 0.546741 BFGS: 95 17:54:57 -139.887883 0.541740 BFGS: 96 17:54:58 -139.909022 0.537303 BFGS: 97 17:54:59 -139.930108 0.532556 BFGS: 98 17:55:00 -139.950478 0.527808 BFGS: 99 17:55:01 -139.971105 0.522837 BFGS: 100 17:55:02 -139.991978 0.517860 BFGS: 101 17:55:03 -140.012765 0.512738 BFGS: 102 17:55:04 -140.033457 0.507552 BFGS: 103 17:55:05 -140.054050 0.502280 BFGS: 104 17:55:05 -140.074537 0.496932 BFGS: 105 17:55:06 -140.094911 0.491505 BFGS: 106 17:55:06 -140.115166 0.486004 BFGS: 107 17:55:07 -140.135298 0.480428 BFGS: 108 17:55:08 -140.155299 0.474780 BFGS: 109 17:55:09 -140.175164 0.469061 BFGS: 110 17:55:10 -140.194889 0.463272 BFGS: 111 17:55:10 -140.214466 0.457414 BFGS: 112 17:55:12 -140.233891 0.451489 BFGS: 113 17:55:13 -140.253159 0.445497 BFGS: 114 17:55:14 -140.272263 0.439439 BFGS: 115 17:55:15 -140.291199 0.433315 BFGS: 116 17:55:16 -140.278976 0.423666 BFGS: 117 17:55:17 -140.297026 0.418478 BFGS: 118 17:55:18 -140.314951 0.412972 BFGS: 119 17:55:19 -140.332732 0.407257 BFGS: 120 17:55:19 -140.350354 0.401384 BFGS: 121 17:55:20 -140.367807 0.395389 BFGS: 122 17:55:21 -140.333565 0.391055 BFGS: 123 17:55:21 -140.346420 0.383292 BFGS: 124 17:55:22 -140.363171 0.380061 BFGS: 125 17:55:23 -140.379793 0.373499 BFGS: 126 17:55:24 -140.396236 0.367684 BFGS: 127 17:55:25 -140.412453 0.358323 BFGS: 128 17:55:26 -140.429082 0.365151 BFGS: 129 17:55:27 -140.445639 0.355629 BFGS: 130 17:55:28 -140.461885 0.348813 BFGS: 131 17:55:28 -140.478991 0.336694 BFGS: 132 17:55:29 -140.317083 0.389437 BFGS: 133 17:55:30 -140.357126 0.399926 BFGS: 134 17:55:31 -140.391455 0.295531 BFGS: 135 17:55:32 -140.421916 0.336317 BFGS: 136 17:55:33 -140.450336 0.347093 BFGS: 137 17:55:33 -140.477013 0.342736 BFGS: 138 17:55:34 -140.502008 0.330221 BFGS: 139 17:55:35 -140.505345 0.313189 BFGS: 140 17:55:36 -140.527166 0.294113 BFGS: 141 17:55:37 -140.547451 0.273458 BFGS: 142 17:55:38 -140.566252 0.251829 BFGS: 143 17:55:38 -140.583614 0.229696 BFGS: 144 17:55:39 -140.599581 0.221298 BFGS: 145 17:55:40 -140.614198 0.213676 BFGS: 146 17:55:41 -140.627510 0.205914 BFGS: 147 17:55:42 -140.639565 0.198050 BFGS: 148 17:55:42 -140.649496 0.190163 BFGS: 149 17:55:43 -140.659192 0.182161 BFGS: 150 17:55:44 -140.667789 0.174166 BFGS: 151 17:55:44 -140.675349 0.166197 BFGS: 152 17:55:45 -140.681491 0.157915 BFGS: 153 17:55:46 -140.688589 0.146212 BFGS: 154 17:55:47 -140.693412 0.139442 BFGS: 155 17:55:48 -140.697540 0.132265 BFGS: 156 17:55:49 -140.701071 0.125232 BFGS: 157 17:55:50 -140.704137 0.118373 BFGS: 158 17:55:51 -140.706876 0.111721 BFGS: 159 17:55:52 -140.709428 0.116555 BFGS: 160 17:55:53 -140.711927 0.124093 BFGS: 161 17:55:54 -140.714486 0.130957 BFGS: 162 17:55:54 -140.717190 0.137071 BFGS: 163 17:55:55 -140.720095 0.142416 BFGS: 164 17:55:56 -140.723230 0.147012 BFGS: 165 17:55:57 -140.726610 0.150893 BFGS: 166 17:55:59 -140.730234 0.154087 BFGS: 167 17:56:00 -140.734097 0.156606 BFGS: 168 17:56:01 -140.738187 0.158448 BFGS: 169 17:56:01 -140.742486 0.159683 BFGS: 170 17:56:02 -140.746979 0.160389 BFGS: 171 17:56:04 -140.751645 0.160642 BFGS: 172 17:56:04 -140.756467 0.160325 BFGS: 173 17:56:06 -140.761424 0.165155 BFGS: 174 17:56:07 -140.766548 0.161038 BFGS: 175 17:56:08 -140.771592 0.157400 BFGS: 176 17:56:09 -140.776748 0.157041 BFGS: 177 17:56:10 -140.782003 0.158326 BFGS: 178 17:56:11 -140.787323 0.159598 BFGS: 179 17:56:12 -140.792697 0.160638 BFGS: 180 17:56:12 -140.798109 0.161579 BFGS: 181 17:56:13 -140.803545 0.162386 BFGS: 182 17:56:13 -140.808989 0.163089 BFGS: 183 17:56:14 -140.814425 0.163677 BFGS: 184 17:56:14 -140.819644 0.162956 BFGS: 185 17:56:15 -140.824931 0.165041 BFGS: 186 17:56:16 -140.830144 0.166178 BFGS: 187 17:56:17 -140.835301 0.166716 BFGS: 188 17:56:17 -140.840397 0.166964 BFGS: 189 17:56:18 -140.845427 0.167064 BFGS: 190 17:56:18 -140.850388 0.167084 BFGS: 191 17:56:19 -140.855275 0.167061 BFGS: 192 17:56:20 -140.860087 0.167014 BFGS: 193 17:56:21 -140.864821 0.166954 BFGS: 194 17:56:22 -140.869478 0.166887 BFGS: 195 17:56:22 -140.874054 0.166818 BFGS: 196 17:56:23 -140.842776 0.166012 BFGS: 197 17:56:24 -140.816029 0.164788 BFGS: 198 17:56:25 -140.820787 0.164327 BFGS: 199 17:56:26 -140.805532 0.163813 BFGS: 200 17:56:27 -140.810102 0.163854 BFGS: 201 17:56:28 -140.814588 0.163878 BFGS: 202 17:56:29 -140.818994 0.163900 BFGS: 203 17:56:30 -140.823320 0.163926 BFGS: 204 17:56:32 -140.827571 0.163957 BFGS: 205 17:56:33 -140.831746 0.163993 BFGS: 206 17:56:34 -140.835850 0.164032 BFGS: 207 17:56:35 -140.839883 0.164076 BFGS: 208 17:56:36 -140.843848 0.164122 BFGS: 209 17:56:37 -140.847747 0.164172 BFGS: 210 17:56:37 -140.851582 0.164224 BFGS: 211 17:56:38 -140.855355 0.164277 BFGS: 212 17:56:39 -140.859067 0.164333 BFGS: 213 17:56:40 -140.862721 0.164390 BFGS: 214 17:56:42 -140.866318 0.164448 BFGS: 215 17:56:43 -140.869861 0.164506 BFGS: 216 17:56:44 -140.873336 0.164539 BFGS: 217 17:56:45 -140.876759 0.164642 BFGS: 218 17:56:46 -140.880134 0.164707 BFGS: 219 17:56:47 -140.883461 0.164755 BFGS: 220 17:56:48 -140.886743 0.164798 BFGS: 221 17:56:49 -140.889980 0.164839 BFGS: 222 17:56:50 -140.893175 0.164880 BFGS: 223 17:56:51 -140.896329 0.164921 BFGS: 224 17:56:52 -140.899443 0.164964 BFGS: 225 17:56:52 -140.902518 0.165007 BFGS: 226 17:56:53 -140.905556 0.165050 BFGS: 227 17:56:54 -140.908558 0.165094 BFGS: 228 17:56:54 -140.911526 0.165138 BFGS: 229 17:56:55 -140.914459 0.165181 BFGS: 230 17:56:56 -140.917361 0.165223 BFGS: 231 17:56:57 -140.920230 0.165265 BFGS: 232 17:56:58 -140.923069 0.165305 BFGS: 233 17:56:59 -140.925879 0.165343 BFGS: 234 17:57:00 -140.928660 0.165379 BFGS: 235 17:57:00 -140.931414 0.165414 BFGS: 236 17:57:01 -140.934141 0.165446 BFGS: 237 17:57:02 -140.936842 0.165476 BFGS: 238 17:57:03 -140.939518 0.165503 BFGS: 239 17:57:03 -140.942170 0.165528 BFGS: 240 17:57:04 -140.944799 0.165550 BFGS: 241 17:57:05 -140.947405 0.165569 BFGS: 242 17:57:06 -140.949989 0.165603 BFGS: 243 17:57:07 -140.952551 0.165617 BFGS: 244 17:57:08 -140.955092 0.165624 BFGS: 245 17:57:08 -140.957614 0.165628 BFGS: 246 17:57:09 -140.960116 0.165631 BFGS: 247 17:57:10 -140.962600 0.165630 BFGS: 248 17:57:11 -140.965065 0.165626 BFGS: 249 17:57:13 -140.967514 0.165620 BFGS: 250 17:57:13 -140.969945 0.165609 BFGS: 251 17:57:14 -140.972360 0.165595 BFGS: 252 17:57:15 -140.974759 0.165578 BFGS: 253 17:57:16 -140.977143 0.165556 BFGS: 254 17:57:17 -140.979511 0.165531 BFGS: 255 17:57:17 -140.981866 0.165502 BFGS: 256 17:57:18 -140.984206 0.165469 BFGS: 257 17:57:19 -140.986533 0.165432 BFGS: 258 17:57:19 -140.965776 0.163192 BFGS: 259 17:57:20 -140.968047 0.163205 BFGS: 260 17:57:21 -140.970300 0.163165 BFGS: 261 17:57:22 -140.972541 0.163182 BFGS: 262 17:57:23 -140.974769 0.163148 BFGS: 263 17:57:24 -140.976988 0.163205 BFGS: 264 17:57:24 -140.979190 0.163059 BFGS: 265 17:57:25 -140.981397 0.163550 BFGS: 266 17:57:26 -140.983579 0.163429 BFGS: 267 17:57:26 -140.985751 0.163355 BFGS: 268 17:57:27 -140.987916 0.163301 BFGS: 269 17:57:27 -140.990072 0.163254 BFGS: 270 17:57:28 -140.992220 0.163209 BFGS: 271 17:57:29 -140.994361 0.163161 BFGS: 272 17:57:29 -140.996495 0.163108 BFGS: 273 17:57:30 -140.969332 0.158309 BFGS: 274 17:57:31 -140.971536 0.158524 BFGS: 275 17:57:32 -140.973727 0.158628 BFGS: 276 17:57:32 -140.975904 0.158580 BFGS: 277 17:57:33 -140.978071 0.158695 BFGS: 278 17:57:33 -140.980224 0.158525 BFGS: 279 17:57:34 -140.982366 0.158415 BFGS: 280 17:57:35 -140.984500 0.158444 BFGS: 281 17:57:36 -140.986622 0.158279 BFGS: 282 17:57:36 -140.988735 0.158162 BFGS: 283 17:57:37 -140.990840 0.158113 BFGS: 284 17:57:38 -140.992936 0.157940 BFGS: 285 17:57:38 -140.995025 0.157896 BFGS: 286 17:57:39 -140.997105 0.157708 BFGS: 287 17:57:40 -140.999177 0.157642 BFGS: 288 17:57:40 -141.001242 0.157453 BFGS: 289 17:57:41 -141.003299 0.157370 BFGS: 290 17:57:42 -141.005350 0.157177 BFGS: 291 17:57:43 -141.007393 0.157081 BFGS: 292 17:57:43 -141.009430 0.156882 BFGS: 293 17:57:44 -141.011460 0.156774 BFGS: 294 17:57:44 -141.013485 0.156582 BFGS: 295 17:57:46 -141.015503 0.156422 BFGS: 296 17:57:46 -141.017515 0.156249 BFGS: 297 17:57:47 -141.019521 0.156078 BFGS: 298 17:57:48 -141.021522 0.155896 BFGS: 299 17:57:50 -141.023518 0.155714 BFGS: 300 17:57:51 -141.025507 0.155523 BFGS: 301 17:57:51 -141.027492 0.155330 BFGS: 302 17:57:52 -141.029472 0.155131 BFGS: 303 17:57:53 -141.031446 0.154928 BFGS: 304 17:57:54 -141.033415 0.154720 BFGS: 305 17:57:55 -141.035380 0.154508 BFGS: 306 17:57:56 -141.037339 0.154292 BFGS: 307 17:57:56 -141.039294 0.154071 BFGS: 308 17:57:57 -141.041244 0.153845 BFGS: 309 17:57:58 -141.043189 0.153616 BFGS: 310 17:57:59 -141.045130 0.153382 BFGS: 311 17:58:00 -141.047066 0.153144 BFGS: 312 17:58:01 -141.048998 0.152902 BFGS: 313 17:58:02 -141.025498 0.152653 BFGS: 314 17:58:02 -141.027591 0.152356 BFGS: 315 17:58:04 -141.029674 0.152054 BFGS: 316 17:58:04 -141.031747 0.151754 BFGS: 317 17:58:05 -141.033811 0.151454 BFGS: 318 17:58:06 -141.035867 0.151155 BFGS: 319 17:58:07 -141.037915 0.150856 BFGS: 320 17:58:07 -141.039955 0.150557 BFGS: 321 17:58:08 -141.041987 0.150257 BFGS: 322 17:58:09 -141.044013 0.149955 BFGS: 323 17:58:10 -141.046032 0.149651 BFGS: 324 17:58:10 -141.048044 0.149346 BFGS: 325 17:58:11 -141.050050 0.149038 BFGS: 326 17:58:11 -141.052049 0.148728 BFGS: 327 17:58:12 -141.054042 0.148416 BFGS: 328 17:58:12 -141.056030 0.148101 BFGS: 329 17:58:13 -141.030468 0.145466 BFGS: 330 17:58:14 -141.032588 0.145063 BFGS: 331 17:58:15 -141.034701 0.144728 BFGS: 332 17:58:15 -141.036808 0.144386 BFGS: 333 17:58:16 -141.038909 0.144033 BFGS: 334 17:58:17 -141.041004 0.143670 BFGS: 335 17:58:18 -141.043090 0.143298 BFGS: 336 17:58:19 -141.045170 0.142920 BFGS: 337 17:58:20 -141.047241 0.142538 BFGS: 338 17:58:21 -141.049304 0.142153 BFGS: 339 17:58:22 -141.051360 0.141767 BFGS: 340 17:58:23 -141.053407 0.141380 BFGS: 341 17:58:23 -141.055447 0.140993 BFGS: 342 17:58:24 -141.057479 0.140606 BFGS: 343 17:58:26 -141.059504 0.140220 BFGS: 344 17:58:27 -141.061522 0.139835 BFGS: 345 17:58:28 -141.063532 0.139450 BFGS: 346 17:58:28 -141.065535 0.139065 BFGS: 347 17:58:29 -141.067531 0.138681 BFGS: 348 17:58:30 -141.069520 0.138298 BFGS: 349 17:58:31 -141.071503 0.137915 BFGS: 350 17:58:31 -141.073479 0.137531 BFGS: 351 17:58:32 -141.075448 0.137148 BFGS: 352 17:58:32 -141.077411 0.136765 BFGS: 353 17:58:33 -141.079368 0.136382 BFGS: 354 17:58:34 -141.081319 0.135999 BFGS: 355 17:58:35 -141.083264 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-141.405546 0.003121 BFGS: 9912 19:08:17 -141.398829 0.037400 BFGS: 9913 19:08:17 -141.398852 0.034419 BFGS: 9914 19:08:18 -141.404739 0.035796 BFGS: 9915 19:08:18 -141.405330 0.019117 BFGS: 9916 19:08:18 -141.398827 0.037650 BFGS: 9917 19:08:18 -141.405432 0.012620 BFGS: 9918 19:08:19 -141.405475 0.009401 BFGS: 9919 19:08:19 -141.398829 0.037432 BFGS: 9920 19:08:19 -141.405498 0.007511 BFGS: 9921 19:08:19 -141.405513 0.006253 BFGS: 9922 19:08:19 -141.398829 0.037411 BFGS: 9923 19:08:20 -141.405523 0.005357 BFGS: 9924 19:08:20 -141.405530 0.004685 BFGS: 9925 19:08:20 -141.398829 0.037404 BFGS: 9926 19:08:20 -141.405536 0.004163 BFGS: 9927 19:08:20 -141.405540 0.003746 BFGS: 9928 19:08:21 -141.398829 0.037401 BFGS: 9929 19:08:21 -141.405543 0.003405 BFGS: 9930 19:08:21 -141.405546 0.003121 BFGS: 9931 19:08:21 -141.398829 0.037400 BFGS: 9932 19:08:22 -141.398852 0.034419 BFGS: 9933 19:08:22 -141.404739 0.035797 BFGS: 9934 19:08:22 -141.405330 0.019117 BFGS: 9935 19:08:22 -141.398827 0.037650 BFGS: 9936 19:08:22 -141.405432 0.012620 BFGS: 9937 19:08:23 -141.405475 0.009401 BFGS: 9938 19:08:23 -141.398829 0.037432 BFGS: 9939 19:08:23 -141.405498 0.007512 BFGS: 9940 19:08:23 -141.405513 0.006253 BFGS: 9941 19:08:23 -141.398829 0.037411 BFGS: 9942 19:08:23 -141.405523 0.005357 BFGS: 9943 19:08:24 -141.405530 0.004685 BFGS: 9944 19:08:24 -141.398829 0.037404 BFGS: 9945 19:08:24 -141.405536 0.004163 BFGS: 9946 19:08:24 -141.405540 0.003746 BFGS: 9947 19:08:24 -141.398829 0.037401 BFGS: 9948 19:08:25 -141.405543 0.003405 BFGS: 9949 19:08:25 -141.405546 0.003121 BFGS: 9950 19:08:25 -141.398829 0.037400 BFGS: 9951 19:08:25 -141.398852 0.034419 BFGS: 9952 19:08:26 -141.404739 0.035797 BFGS: 9953 19:08:26 -141.405330 0.019117 BFGS: 9954 19:08:26 -141.398827 0.037650 BFGS: 9955 19:08:26 -141.405432 0.012620 BFGS: 9956 19:08:26 -141.405475 0.009401 BFGS: 9957 19:08:27 -141.398829 0.037432 BFGS: 9958 19:08:27 -141.405498 0.007511 BFGS: 9959 19:08:27 -141.405513 0.006253 BFGS: 9960 19:08:27 -141.398829 0.037411 BFGS: 9961 19:08:28 -141.405523 0.005357 BFGS: 9962 19:08:28 -141.405530 0.004685 BFGS: 9963 19:08:28 -141.398829 0.037404 BFGS: 9964 19:08:28 -141.405536 0.004163 BFGS: 9965 19:08:28 -141.405540 0.003746 BFGS: 9966 19:08:28 -141.398829 0.037401 BFGS: 9967 19:08:29 -141.405543 0.003405 BFGS: 9968 19:08:29 -141.405546 0.003121 BFGS: 9969 19:08:29 -141.398829 0.037400 BFGS: 9970 19:08:29 -141.398852 0.034419 BFGS: 9971 19:08:29 -141.404739 0.035797 BFGS: 9972 19:08:30 -141.405330 0.019117 BFGS: 9973 19:08:30 -141.398827 0.037650 BFGS: 9974 19:08:30 -141.405432 0.012620 BFGS: 9975 19:08:30 -141.405475 0.009401 BFGS: 9976 19:08:30 -141.398829 0.037432 BFGS: 9977 19:08:31 -141.405498 0.007512 BFGS: 9978 19:08:31 -141.405513 0.006253 BFGS: 9979 19:08:31 -141.398829 0.037411 BFGS: 9980 19:08:31 -141.405523 0.005357 BFGS: 9981 19:08:32 -141.405530 0.004685 BFGS: 9982 19:08:32 -141.398829 0.037404 BFGS: 9983 19:08:32 -141.405536 0.004163 BFGS: 9984 19:08:32 -141.405540 0.003746 BFGS: 9985 19:08:32 -141.398829 0.037401 BFGS: 9986 19:08:33 -141.405543 0.003405 BFGS: 9987 19:08:33 -141.405546 0.003121 BFGS: 9988 19:08:33 -141.398829 0.037400 BFGS: 9989 19:08:33 -141.398852 0.034419 BFGS: 9990 19:08:33 -141.404739 0.035797 BFGS: 9991 19:08:33 -141.405330 0.019117 BFGS: 9992 19:08:34 -141.398827 0.037650 BFGS: 9993 19:08:34 -141.405432 0.012620 BFGS: 9994 19:08:34 -141.405475 0.009401 BFGS: 9995 19:08:34 -141.398829 0.037432 BFGS: 9996 19:08:34 -141.405498 0.007512 BFGS: 9997 19:08:34 -141.405513 0.006253 BFGS: 9998 19:08:34 -141.398829 0.037411 BFGS: 9999 19:08:35 -141.405523 0.005357 BFGS: 10000 19:08:35 -141.405530 0.004685 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002786692934210362 eV/Angstrom Maximum stress component: 9.54060316528044e-05 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 3.93489988e-52 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.93489988e-52 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] [0.00000000e+00 8.35119176e-01 2.50000000e-01] [8.53441041e-36 1.64880824e-01 2.50000000e-01] [5.00000000e-01 3.35119176e-01 7.50000000e-01] [5.00000000e-01 6.64880824e-01 7.50000000e-01] [0.00000000e+00 1.64880824e-01 7.50000000e-01] [2.68717549e-36 8.35119176e-01 7.50000000e-01] [5.00000000e-01 6.64880824e-01 2.50000000e-01] [5.00000000e-01 3.35119176e-01 2.50000000e-01] [2.22327621e-01 0.00000000e+00 2.50000000e-01] [7.77672379e-01 0.00000000e+00 2.50000000e-01] [2.77672379e-01 5.00000000e-01 7.50000000e-01] [7.22327621e-01 5.00000000e-01 7.50000000e-01] [7.77672379e-01 0.00000000e+00 7.50000000e-01] [2.22327621e-01 2.20098460e-35 7.50000000e-01] [7.22327621e-01 5.00000000e-01 2.50000000e-01] [2.77672379e-01 5.00000000e-01 2.50000000e-01] [6.54707660e-01 3.48434388e-01 8.06581281e-01] [3.45292340e-01 6.51565612e-01 8.06581281e-01] [8.45292340e-01 8.48434388e-01 1.93418719e-01] [1.54707660e-01 1.51565612e-01 1.93418719e-01] [1.54707660e-01 8.48434388e-01 3.06581281e-01] [8.45292340e-01 1.51565612e-01 3.06581281e-01] [3.45292340e-01 3.48434388e-01 6.93418719e-01] [6.54707660e-01 6.51565612e-01 6.93418719e-01] [3.45292340e-01 6.51565612e-01 1.93418719e-01] [6.54707660e-01 3.48434388e-01 1.93418719e-01] [1.54707660e-01 1.51565612e-01 8.06581281e-01] [8.45292340e-01 8.48434388e-01 8.06581281e-01] [8.45292340e-01 1.51565612e-01 6.93418719e-01] [1.54707660e-01 8.48434388e-01 6.93418719e-01] [6.54707660e-01 6.51565612e-01 3.06581281e-01] [3.45292340e-01 3.48434388e-01 3.06581281e-01]] cellpar = Cell([[7.112567165015953, -1.624986198892486e-36, 0.0], [1.6871292913394478e-35, 8.490574063770282, 0.0], [0.0, 0.0, 6.380361653639616]]) 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] [-4.81966298e-20 1.10113348e-56 0.00000000e+00] [-2.40983149e-20 -3.59589799e-21 -5.40437654e-21] [-3.62416064e-20 1.80075829e-20 1.41442667e-21] [ 8.35439628e-21 1.19956909e-20 4.64438609e-21] [ 2.03564867e-20 1.31123858e-20 -8.52878172e-21] [-4.81966298e-20 1.43835919e-20 -5.40437654e-21] [-3.61004053e-20 -1.40464765e-23 3.93717275e-21] [-3.62180729e-20 3.69422332e-21 3.93717275e-21] [-8.97732188e-29 -1.00752839e-04 8.05314859e-29] [ 6.73299141e-29 1.00752839e-04 1.20797229e-28] [-1.12216523e-28 -1.00752839e-04 1.00664357e-28] [ 5.78616449e-29 1.00752839e-04 1.68612799e-28] [ 2.24433047e-29 1.00752839e-04 -6.29152234e-29] [-8.97732188e-29 -1.00752839e-04 5.03321787e-29] [ 2.00202089e-40 1.00752839e-04 0.00000000e+00] [-4.48866094e-29 -1.00752839e-04 8.05314859e-29] [ 9.78814306e-05 -2.23626674e-41 -4.02657430e-29] [-9.78814306e-05 1.87540694e-28 -4.02657430e-29] [-9.78814306e-05 2.14332222e-28 -1.00664357e-28] [ 9.78814306e-05 -2.23626674e-41 -3.01993072e-29] [-9.78814306e-05 2.14332222e-28 -6.54318323e-29] [ 9.78814306e-05 -2.23626674e-41 0.00000000e+00] [ 9.78814306e-05 -2.23626674e-41 0.00000000e+00] [-9.78814306e-05 2.14332222e-28 -8.05314859e-29] [ 2.27384735e-03 -2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 -2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 -2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 -2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 2.78669293e-03 1.28522952e-03] [-2.27384735e-03 2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 -2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 -2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 -2.78669293e-03 1.28522952e-03] [ 2.27384735e-03 2.78669293e-03 -1.28522952e-03] [-2.27384735e-03 -2.78669293e-03 -1.28522952e-03]] stress = [6.10379808e-05 9.54060317e-05 1.90806752e-05 0.00000000e+00 0.00000000e+00 4.28042541e-28] energy per atom = -2.910254682961176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0