element(s): ['H', 'N', 'O'] AFLOW prototype label: A5BC2_mP32_14_5e_e_2e 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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3111', '1.0775459', '0.97120946', '116.6292', '0.71040263', '0.51651052', '0.35950528', '0.78038042', '0.53315272', '0.12498055', '0.89293305', '0.70418709', '0.35198609', '0.59181625', '0.70766609', '0.148551', '0.24088291', '0.67787692', '0.22801382', '0.74438102', '0.61847141', '0.24609322', '0.32921857', '0.82276812', '0.9925924', '0.17492456', '0.67656514', '0.034102529'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.28959737 0.51651052 0.93009209] [0.21961958 0.53315272 0.09463903] [0.10706695 0.70418709 0.75508086] [0.40818375 0.70766609 0.25963275] [0.75911709 0.67787692 0.53110327] [0.25561898 0.61847141 0.00952576] [0.67078143 0.82276812 0.67818903] [0.82507544 0.67656514 0.79097291]] spacegroup = 14 cell = [[10.5866, 0, 0], [0, 6.8005, 0], [-5.186548077924, 0, 3.2663838407913]] ========================================= Step Time Energy fmax BFGS: 0 13:59:48 -79.146144 14.4728 BFGS: 1 13:59:49 -85.895930 8.8080 BFGS: 2 13:59:50 -90.955834 5.8188 BFGS: 3 13:59:50 -94.394306 3.5140 BFGS: 4 13:59:50 -92.688004 20.5410 BFGS: 5 13:59:50 -95.075648 2.6581 BFGS: 6 13:59:51 -95.218829 1.7420 BFGS: 7 13:59:51 -95.435663 0.7343 BFGS: 8 13:59:52 -95.498250 1.6121 BFGS: 9 13:59:53 -95.547734 1.7422 BFGS: 10 13:59:53 -95.663217 1.2896 BFGS: 11 13:59:53 -95.793287 0.9742 BFGS: 12 13:59:53 -95.895476 1.0517 BFGS: 13 13:59:53 -95.982378 0.8711 BFGS: 14 13:59:54 -96.056340 0.7313 BFGS: 15 13:59:54 -96.118863 0.8168 BFGS: 16 13:59:55 -96.176772 0.8175 BFGS: 17 13:59:55 -96.230728 0.6586 BFGS: 18 13:59:56 -96.277952 0.8035 BFGS: 19 13:59:56 -96.326258 0.5089 BFGS: 20 13:59:57 -96.365514 0.7729 BFGS: 21 13:59:57 -96.407062 0.5533 BFGS: 22 13:59:58 -96.445764 0.6502 BFGS: 23 13:59:58 -96.480952 0.4157 BFGS: 24 13:59:59 -96.511018 0.4824 BFGS: 25 13:59:59 -96.541005 0.3078 BFGS: 26 14:00:00 -96.567085 0.2939 BFGS: 27 14:00:00 -96.592094 0.2739 BFGS: 28 14:00:01 -96.615194 0.3080 BFGS: 29 14:00:01 -96.638891 0.3113 BFGS: 30 14:00:02 -96.658737 0.3610 BFGS: 31 14:00:03 -96.681620 0.3623 BFGS: 32 14:00:03 -96.699466 0.3197 BFGS: 33 14:00:04 -96.720695 0.3711 BFGS: 34 14:00:04 -96.740021 0.3141 BFGS: 35 14:00:05 -96.760804 0.4091 BFGS: 36 14:00:05 -96.780010 0.3112 BFGS: 37 14:00:06 -96.800163 0.6351 BFGS: 38 14:00:06 -96.809556 0.3266 BFGS: 39 14:00:06 -96.824953 0.4206 BFGS: 40 14:00:07 -96.836011 0.1706 BFGS: 41 14:00:07 -96.844134 0.1987 BFGS: 42 14:00:07 -96.850703 0.2433 BFGS: 43 14:00:08 -96.857271 0.2552 BFGS: 44 14:00:08 -96.864538 0.1468 BFGS: 45 14:00:08 -96.872335 0.1427 BFGS: 46 14:00:09 -96.877995 0.1993 BFGS: 47 14:00:09 -96.884447 0.1815 BFGS: 48 14:00:09 -96.891225 0.2746 BFGS: 49 14:00:10 -96.901476 0.3884 BFGS: 50 14:00:10 -96.915509 0.4006 BFGS: 51 14:00:11 -96.931066 0.3613 BFGS: 52 14:00:11 -96.941660 0.2617 BFGS: 53 14:00:11 -96.948039 0.1766 BFGS: 54 14:00:12 -96.953180 0.1216 BFGS: 55 14:00:12 -96.956394 0.1791 BFGS: 56 14:00:13 -96.958958 0.1371 BFGS: 57 14:00:13 -96.960416 0.0824 BFGS: 58 14:00:13 -96.961608 0.1533 BFGS: 59 14:00:14 -96.963630 0.2531 BFGS: 60 14:00:14 -96.968048 0.4060 BFGS: 61 14:00:15 -96.973430 0.5173 BFGS: 62 14:00:16 -96.979945 0.5471 BFGS: 63 14:00:16 -96.986148 0.4990 BFGS: 64 14:00:16 -96.992637 0.4302 BFGS: 65 14:00:17 -96.998761 0.3592 BFGS: 66 14:00:17 -97.005220 0.2874 BFGS: 67 14:00:18 -97.010601 0.2341 BFGS: 68 14:00:18 -97.016627 0.1783 BFGS: 69 14:00:19 -97.020945 0.1549 BFGS: 70 14:00:19 -97.025375 0.1199 BFGS: 71 14:00:20 -97.028309 0.0746 BFGS: 72 14:00:20 -97.030467 0.0772 BFGS: 73 14:00:21 -97.030870 0.0445 BFGS: 74 14:00:21 -97.031761 0.1411 BFGS: 75 14:00:21 -97.033144 0.1152 BFGS: 76 14:00:22 -97.035653 0.2386 BFGS: 77 14:00:23 -97.040011 0.1812 BFGS: 78 14:00:23 -97.048649 0.2075 BFGS: 79 14:00:23 -97.054949 0.2143 BFGS: 80 14:00:24 -97.060042 0.2403 BFGS: 81 14:00:24 -97.064461 0.2696 BFGS: 82 14:00:24 -97.068233 0.2793 BFGS: 83 14:00:25 -97.071442 0.2732 BFGS: 84 14:00:25 -97.074137 0.2547 BFGS: 85 14:00:26 -97.076338 0.2259 BFGS: 86 14:00:26 -97.078042 0.1878 BFGS: 87 14:00:27 -97.079227 0.1408 BFGS: 88 14:00:27 -97.079894 0.0847 BFGS: 89 14:00:28 -97.080115 0.0539 BFGS: 90 14:00:28 -97.080280 0.0501 BFGS: 91 14:00:29 -97.080769 0.0668 BFGS: 92 14:00:29 -97.081493 0.1031 BFGS: 93 14:00:30 -97.082876 0.1234 BFGS: 94 14:00:30 -97.085239 0.1155 BFGS: 95 14:00:30 -97.088269 0.1094 BFGS: 96 14:00:31 -97.091301 0.1116 BFGS: 97 14:00:31 -97.094354 0.1185 BFGS: 98 14:00:31 -97.097314 0.1275 BFGS: 99 14:00:32 -97.100031 0.1321 BFGS: 100 14:00:32 -97.102316 0.1313 BFGS: 101 14:00:32 -97.103952 0.1108 BFGS: 102 14:00:32 -97.104752 0.0796 BFGS: 103 14:00:32 -97.105071 0.0406 BFGS: 104 14:00:33 -97.105568 0.0682 BFGS: 105 14:00:33 -97.106047 0.2054 BFGS: 106 14:00:33 -97.106514 0.1867 BFGS: 107 14:00:34 -97.107744 0.1368 BFGS: 108 14:00:34 -97.108612 0.1485 BFGS: 109 14:00:35 -97.110608 0.1884 BFGS: 110 14:00:35 -97.112380 0.1737 BFGS: 111 14:00:35 -97.114523 0.2240 BFGS: 112 14:00:36 -97.116530 0.2110 BFGS: 113 14:00:36 -97.118870 0.2515 BFGS: 114 14:00:36 -97.121112 0.2437 BFGS: 115 14:00:37 -97.123632 0.2732 BFGS: 116 14:00:37 -97.126119 0.2719 BFGS: 117 14:00:37 -97.128837 0.2923 BFGS: 118 14:00:38 -97.131580 0.2945 BFGS: 119 14:00:38 -97.134528 0.3070 BFGS: 120 14:00:38 -97.137550 0.3087 BFGS: 121 14:00:39 -97.140765 0.3116 BFGS: 122 14:00:39 -97.144076 0.3058 BFGS: 123 14:00:40 -97.147564 0.2918 BFGS: 124 14:00:40 -97.151058 0.2671 BFGS: 125 14:00:41 -97.154593 0.2249 BFGS: 126 14:00:41 -97.157766 0.2011 BFGS: 127 14:00:42 -97.160672 0.1892 BFGS: 128 14:00:42 -97.163026 0.1802 BFGS: 129 14:00:43 -97.165343 0.1600 BFGS: 130 14:00:43 -97.167116 0.1519 BFGS: 131 14:00:43 -97.168890 0.1288 BFGS: 132 14:00:44 -97.170257 0.1306 BFGS: 133 14:00:44 -97.171633 0.1005 BFGS: 134 14:00:44 -97.172639 0.1026 BFGS: 135 14:00:45 -97.173664 0.0646 BFGS: 136 14:00:45 -97.174383 0.0641 BFGS: 137 14:00:45 -97.175085 0.0285 BFGS: 138 14:00:46 -97.175607 0.0329 BFGS: 139 14:00:47 -97.175946 0.0386 BFGS: 140 14:00:47 -97.176245 0.0635 BFGS: 141 14:00:47 -97.176491 0.0445 BFGS: 142 14:00:48 -97.176805 0.0723 BFGS: 143 14:00:48 -97.177562 0.0730 BFGS: 144 14:00:48 -97.178680 0.0933 BFGS: 145 14:00:49 -97.180693 0.1240 BFGS: 146 14:00:49 -97.184587 0.2670 BFGS: 147 14:00:50 -97.189438 0.3161 BFGS: 148 14:00:50 -97.192910 0.3194 BFGS: 149 14:00:50 -97.196558 0.3197 BFGS: 150 14:00:51 -97.200342 0.3227 BFGS: 151 14:00:51 -97.204530 0.3224 BFGS: 152 14:00:51 -97.208523 0.3273 BFGS: 153 14:00:52 -97.213236 0.3211 BFGS: 154 14:00:52 -97.217384 0.3250 BFGS: 155 14:00:53 -97.221961 0.3121 BFGS: 156 14:00:53 -97.226680 0.3091 BFGS: 157 14:00:53 -97.231262 0.2835 BFGS: 158 14:00:54 -97.236559 0.2985 BFGS: 159 14:00:54 -97.240838 0.2531 BFGS: 160 14:00:55 -97.246161 0.2726 BFGS: 161 14:00:55 -97.250594 0.2293 BFGS: 162 14:00:56 -97.255375 0.2360 BFGS: 163 14:00:56 -97.259850 0.2072 BFGS: 164 14:00:57 -97.264098 0.2020 BFGS: 165 14:00:57 -97.268642 0.2248 BFGS: 166 14:00:57 -97.272480 0.2340 BFGS: 167 14:00:58 -97.277775 0.1957 BFGS: 168 14:00:58 -97.280646 0.2860 BFGS: 169 14:00:58 -97.283736 0.2600 BFGS: 170 14:00:59 -97.286895 0.3008 BFGS: 171 14:00:59 -97.291793 0.3093 BFGS: 172 14:00:59 -97.294535 0.2482 BFGS: 173 14:01:00 -97.298189 0.1019 BFGS: 174 14:01:01 -97.299957 0.1139 BFGS: 175 14:01:01 -97.301322 0.1493 BFGS: 176 14:01:02 -97.302744 0.1570 BFGS: 177 14:01:02 -97.304149 0.1454 BFGS: 178 14:01:02 -97.305457 0.1327 BFGS: 179 14:01:03 -97.306719 0.1119 BFGS: 180 14:01:03 -97.307846 0.0948 BFGS: 181 14:01:03 -97.308940 0.0787 BFGS: 182 14:01:04 -97.309903 0.0670 BFGS: 183 14:01:04 -97.310879 0.0705 BFGS: 184 14:01:05 -97.311727 0.0789 BFGS: 185 14:01:05 -97.312698 0.0988 BFGS: 186 14:01:06 -97.313585 0.1252 BFGS: 187 14:01:07 -97.314775 0.1493 BFGS: 188 14:01:07 -97.316339 0.2163 BFGS: 189 14:01:07 -97.318845 0.3251 BFGS: 190 14:01:07 -97.322269 0.4292 BFGS: 191 14:01:08 -97.327136 0.5012 BFGS: 192 14:01:08 -97.333295 0.5287 BFGS: 193 14:01:09 -97.340598 0.5435 BFGS: 194 14:01:09 -97.348595 0.5382 BFGS: 195 14:01:09 -97.357332 0.5786 BFGS: 196 14:01:10 -97.366726 0.6463 BFGS: 197 14:01:10 -97.376890 0.7026 BFGS: 198 14:01:11 -97.388120 0.7664 BFGS: 199 14:01:11 -97.400280 0.8089 BFGS: 200 14:01:11 -97.414598 0.8748 BFGS: 201 14:01:12 -97.429318 0.8876 BFGS: 202 14:01:12 -97.448730 0.9648 BFGS: 203 14:01:13 -97.466368 0.9775 BFGS: 204 14:01:13 -97.490664 0.9263 BFGS: 205 14:01:13 -97.517880 1.0335 BFGS: 206 14:01:13 -97.541964 0.9138 BFGS: 207 14:01:14 -97.565275 0.8520 BFGS: 208 14:01:14 -97.583030 0.7547 BFGS: 209 14:01:14 -97.605480 0.6768 BFGS: 210 14:01:15 -97.622708 0.5843 BFGS: 211 14:01:15 -97.641031 0.5326 BFGS: 212 14:01:15 -97.656196 0.5023 BFGS: 213 14:01:16 -97.670546 0.4886 BFGS: 214 14:01:16 -97.683126 0.4280 BFGS: 215 14:01:17 -97.694532 0.4388 BFGS: 216 14:01:17 -97.704609 0.3710 BFGS: 217 14:01:18 -97.715122 0.4144 BFGS: 218 14:01:18 -97.723592 0.3356 BFGS: 219 14:01:19 -97.733419 0.4557 BFGS: 220 14:01:19 -97.742354 0.4109 BFGS: 221 14:01:19 -97.749500 0.4542 BFGS: 222 14:01:20 -97.756734 0.4710 BFGS: 223 14:01:20 -97.763833 0.4710 BFGS: 224 14:01:21 -97.769462 0.4522 BFGS: 225 14:01:21 -97.776156 0.4654 BFGS: 226 14:01:21 -97.782175 0.4335 BFGS: 227 14:01:21 -97.788535 0.4187 BFGS: 228 14:01:21 -97.794034 0.3897 BFGS: 229 14:01:22 -97.798992 0.3671 BFGS: 230 14:01:22 -97.803598 0.3353 BFGS: 231 14:01:23 -97.807806 0.3089 BFGS: 232 14:01:23 -97.811752 0.2737 BFGS: 233 14:01:23 -97.815389 0.2402 BFGS: 234 14:01:24 -97.818740 0.2017 BFGS: 235 14:01:24 -97.821859 0.1855 BFGS: 236 14:01:25 -97.824629 0.1719 BFGS: 237 14:01:25 -97.827259 0.1821 BFGS: 238 14:01:25 -97.829477 0.1614 BFGS: 239 14:01:26 -97.831649 0.1752 BFGS: 240 14:01:26 -97.833457 0.1538 BFGS: 241 14:01:26 -97.835299 0.1611 BFGS: 242 14:01:27 -97.837001 0.1522 BFGS: 243 14:01:27 -97.838935 0.1808 BFGS: 244 14:01:28 -97.841103 0.1846 BFGS: 245 14:01:28 -97.844008 0.1577 BFGS: 246 14:01:28 -97.846104 0.1213 BFGS: 247 14:01:29 -97.847922 0.1369 BFGS: 248 14:01:29 -97.849427 0.1245 BFGS: 249 14:01:30 -97.850900 0.1140 BFGS: 250 14:01:30 -97.852420 0.1015 BFGS: 251 14:01:31 -97.853939 0.0880 BFGS: 252 14:01:31 -97.855493 0.0884 BFGS: 253 14:01:32 -97.857066 0.1028 BFGS: 254 14:01:32 -97.858711 0.1291 BFGS: 255 14:01:32 -97.860436 0.1530 BFGS: 256 14:01:33 -97.862362 0.1712 BFGS: 257 14:01:33 -97.863938 0.1789 BFGS: 258 14:01:34 -97.865415 0.1680 BFGS: 259 14:01:34 -97.866528 0.1554 BFGS: 260 14:01:35 -97.867904 0.1044 BFGS: 261 14:01:35 -97.869169 0.0544 BFGS: 262 14:01:35 -97.870463 0.0874 BFGS: 263 14:01:36 -97.871818 0.1529 BFGS: 264 14:01:36 -97.873475 0.1954 BFGS: 265 14:01:37 -97.875323 0.1781 BFGS: 266 14:01:37 -97.877506 0.0981 BFGS: 267 14:01:37 -97.877752 0.2957 BFGS: 268 14:01:38 -97.878609 0.1097 BFGS: 269 14:01:38 -97.879036 0.0469 BFGS: 270 14:01:38 -97.879493 0.0504 BFGS: 271 14:01:39 -97.879919 0.0959 BFGS: 272 14:01:39 -97.880621 0.0466 BFGS: 273 14:01:40 -97.881495 0.1942 BFGS: 274 14:01:40 -97.882662 0.2101 BFGS: 275 14:01:41 -97.884000 0.2884 BFGS: 276 14:01:41 -97.885833 0.3244 BFGS: 277 14:01:41 -97.888267 0.5029 BFGS: 278 14:01:42 -97.890849 0.3828 BFGS: 279 14:01:42 -97.894430 0.2228 BFGS: 280 14:01:42 -97.897275 0.2201 BFGS: 281 14:01:42 -97.900848 0.2003 BFGS: 282 14:01:42 -97.904205 0.1681 BFGS: 283 14:01:42 -97.907288 0.1523 BFGS: 284 14:01:43 -97.909823 0.1301 BFGS: 285 14:01:43 -97.911641 0.1525 BFGS: 286 14:01:43 -97.912446 0.0888 BFGS: 287 14:01:44 -97.913163 0.1688 BFGS: 288 14:01:44 -97.913610 0.0768 BFGS: 289 14:01:45 -97.915032 0.1656 BFGS: 290 14:01:45 -97.916812 0.3255 BFGS: 291 14:01:46 -97.918346 0.3210 BFGS: 292 14:01:46 -97.919939 0.2729 BFGS: 293 14:01:46 -97.921523 0.2006 BFGS: 294 14:01:47 -97.923150 0.1169 BFGS: 295 14:01:47 -97.924327 0.0610 BFGS: 296 14:01:48 -97.924570 0.0734 BFGS: 297 14:01:49 -97.924581 0.0686 BFGS: 298 14:01:49 -97.924540 0.0314 BFGS: 299 14:01:50 -97.924512 0.0163 BFGS: 300 14:01:50 -97.924523 0.0252 BFGS: 301 14:01:51 -97.924553 0.0347 BFGS: 302 14:01:51 -97.924671 0.0455 BFGS: 303 14:01:51 -97.924817 0.0430 BFGS: 304 14:01:52 -97.925016 0.0543 BFGS: 305 14:01:52 -97.925425 0.0828 BFGS: 306 14:01:52 -97.926206 0.0950 BFGS: 307 14:01:53 -97.927190 0.0811 BFGS: 308 14:01:53 -97.928370 0.0679 BFGS: 309 14:01:53 -97.929682 0.0663 BFGS: 310 14:01:53 -97.930972 0.0698 BFGS: 311 14:01:53 -97.931797 0.0519 BFGS: 312 14:01:53 -97.932037 0.0286 BFGS: 313 14:01:53 -97.932142 0.0171 BFGS: 314 14:01:54 -97.932181 0.0139 BFGS: 315 14:01:54 -97.932238 0.0207 BFGS: 316 14:01:54 -97.932319 0.0477 BFGS: 317 14:01:54 -97.932462 0.0650 BFGS: 318 14:01:54 -97.932680 0.0752 BFGS: 319 14:01:55 -97.932953 0.0504 BFGS: 320 14:01:55 -97.933232 0.0418 BFGS: 321 14:01:56 -97.933559 0.0549 BFGS: 322 14:01:56 -97.934030 0.0644 BFGS: 323 14:01:56 -97.934883 0.1244 BFGS: 324 14:01:56 -97.935772 0.1311 BFGS: 325 14:01:57 -97.936689 0.1761 BFGS: 326 14:01:57 -97.937517 0.1549 BFGS: 327 14:01:57 -97.938353 0.1893 BFGS: 328 14:01:57 -97.939107 0.1555 BFGS: 329 14:01:57 -97.939882 0.1522 BFGS: 330 14:01:58 -97.940574 0.1026 BFGS: 331 14:01:58 -97.941182 0.0438 BFGS: 332 14:01:58 -97.941484 0.0286 BFGS: 333 14:01:58 -97.941538 0.0238 BFGS: 334 14:01:58 -97.941671 0.0191 BFGS: 335 14:01:58 -97.941726 0.0227 BFGS: 336 14:01:59 -97.941827 0.0151 BFGS: 337 14:01:59 -97.941916 0.0160 BFGS: 338 14:01:59 -97.941975 0.0158 BFGS: 339 14:01:59 -97.942005 0.0165 BFGS: 340 14:02:00 -97.942077 0.0182 BFGS: 341 14:02:00 -97.942205 0.0247 BFGS: 342 14:02:01 -97.942383 0.0446 BFGS: 343 14:02:01 -97.942644 0.0644 BFGS: 344 14:02:01 -97.942761 0.0727 BFGS: 345 14:02:01 -97.943173 0.0680 BFGS: 346 14:02:02 -97.943510 0.0605 BFGS: 347 14:02:03 -97.943962 0.0508 BFGS: 348 14:02:03 -97.944201 0.0371 BFGS: 349 14:02:04 -97.944537 0.0451 BFGS: 350 14:02:04 -97.944663 0.0267 BFGS: 351 14:02:05 -97.944801 0.0308 BFGS: 352 14:02:05 -97.944840 0.0315 BFGS: 353 14:02:06 -97.944971 0.0187 BFGS: 354 14:02:06 -97.945022 0.0162 BFGS: 355 14:02:07 -97.945069 0.0119 BFGS: 356 14:02:08 -97.945072 0.0121 BFGS: 357 14:02:08 -97.945086 0.0176 BFGS: 358 14:02:09 -97.945088 0.0254 BFGS: 359 14:02:09 -97.945087 0.0349 BFGS: 360 14:02:10 -97.945090 0.0361 BFGS: 361 14:02:10 -97.944870 0.0859 BFGS: 362 14:02:11 -97.945299 0.0292 BFGS: 363 14:02:12 -97.945497 0.0313 BFGS: 364 14:02:12 -97.945421 0.1320 BFGS: 365 14:02:13 -97.946198 0.0378 BFGS: 366 14:02:13 -97.946383 0.0385 BFGS: 367 14:02:14 -97.946307 0.0641 BFGS: 368 14:02:14 -97.946513 0.0192 BFGS: 369 14:02:15 -97.946542 0.0200 BFGS: 370 14:02:15 -97.946569 0.0199 BFGS: 371 14:02:16 -97.946589 0.0146 BFGS: 372 14:02:16 -97.946619 0.0055 BFGS: 373 14:02:17 -97.946620 0.0017 BFGS: 374 14:02:17 -97.946624 0.0010 BFGS: 375 14:02:18 -97.946623 0.0003 BFGS: 376 14:02:18 -97.946622 0.0001 BFGS: 377 14:02:19 -97.946622 0.0000 BFGS: 378 14:02:19 -97.946622 0.0000 BFGS: 379 14:02:20 -97.946622 0.0000 BFGS: 380 14:02:20 -97.946622 0.0000 BFGS: 381 14:02:21 -97.946622 0.0000 BFGS: 382 14:02:21 -97.946622 0.0000 BFGS: 383 14:02:22 -97.946622 0.0000 BFGS: 384 14:02:22 -97.946622 0.0000 BFGS: 385 14:02:23 -97.946622 0.0000 BFGS: 386 14:02:24 -97.946622 0.0000 BFGS: 387 14:02:24 -97.946622 0.0000 BFGS: 388 14:02:24 -97.946622 0.0000 BFGS: 389 14:02:25 -97.946622 0.0000 BFGS: 390 14:02:25 -97.946622 0.0000 BFGS: 391 14:02:25 -97.946622 0.0000 BFGS: 392 14:02:26 -97.946622 0.0000 BFGS: 393 14:02:26 -97.946622 0.0000 BFGS: 394 14:02:27 -97.946622 0.0000 BFGS: 395 14:02:27 -97.946622 0.0000 BFGS: 396 14:02:28 -97.946622 0.0000 BFGS: 397 14:02:28 -97.946622 0.0000 BFGS: 398 14:02:29 -97.946622 0.0000 BFGS: 399 14:02:29 -97.946622 0.0000 BFGS: 400 14:02:30 -97.946622 0.0000 BFGS: 401 14:02:31 -97.946622 0.0000 BFGS: 402 14:02:31 -97.946622 0.0000 BFGS: 403 14:02:31 -97.946622 0.0000 BFGS: 404 14:02:32 -97.946622 0.0000 BFGS: 405 14:02:32 -97.946622 0.0000 BFGS: 406 14:02:33 -97.946622 0.0000 BFGS: 407 14:02:33 -97.946622 0.0000 BFGS: 408 14:02:33 -97.946622 0.0000 Minimization converged after 408 steps. Maximum force component: 7.68855321901148e-10 eV/Angstrom Maximum stress component: 2.5926247720213086e-11 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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.24663145 0.58135175 0.12265938] [0.75336855 0.08135175 0.37734062] [0.75336855 0.41864825 0.87734062] [0.24663145 0.91864825 0.62265938] [0.22258643 0.78007965 0.20633951] [0.77741357 0.28007965 0.29366049] [0.77741357 0.21992035 0.79366049] [0.22258643 0.71992035 0.70633951] [0.1874167 0.77245777 0.90957376] [0.8125833 0.27245777 0.59042624] [0.8125833 0.22754223 0.09042624] [0.1874167 0.72754223 0.40957376] [0.44097405 0.7454939 0.38484514] [0.55902595 0.2454939 0.11515486] [0.55902595 0.2545061 0.61515486] [0.44097405 0.7545061 0.88484514] [0.78475997 0.65059703 0.42988622] [0.21524003 0.15059703 0.07011378] [0.21524003 0.34940297 0.57011378] [0.78475997 0.84940297 0.92988622] [0.27547076 0.71935742 0.15735212] [0.72452924 0.21935742 0.34264788] [0.72452924 0.28064258 0.84264788] [0.27547076 0.78064258 0.65735212] [0.78421434 0.84881758 0.71835796] [0.21578566 0.34881758 0.78164204] [0.21578566 0.15118242 0.28164204] [0.78421434 0.65118242 0.21835796] [0.78147801 0.65130454 0.63536811] [0.21852199 0.15130454 0.86463189] [0.21852199 0.34869546 0.36463189] [0.78147801 0.84869546 0.13536811]] cellpar = Cell([[10.543354566095685, -3.318016384423633e-18, -0.03298316675434802], [-2.337384027245855e-18, 6.592939888524037, -9.889966705901895e-18], [-5.170886452348483, -3.551561248575783e-18, 3.1242722743144733]]) forces = [[ 1.13132653e-10 7.68855322e-10 1.99151278e-10] [-1.13132653e-10 7.68855322e-10 -1.99151278e-10] [-1.13132653e-10 -7.68855322e-10 -1.99151278e-10] [ 1.13132653e-10 -7.68855322e-10 1.99151278e-10] [ 2.95477133e-10 -2.36797337e-10 -2.79568858e-10] [-2.95477133e-10 -2.36797337e-10 2.79568858e-10] [-2.95477133e-10 2.36797337e-10 2.79568858e-10] [ 2.95477133e-10 2.36797337e-10 -2.79568858e-10] [-3.09535038e-10 -2.15230642e-10 5.95367092e-10] [ 3.09535038e-10 -2.15230642e-10 -5.95367092e-10] [ 3.09535038e-10 2.15230642e-10 -5.95367092e-10] [-3.09535038e-10 2.15230642e-10 5.95367092e-10] [-3.91935135e-10 -3.55213054e-10 -7.45914509e-10] [ 3.91935135e-10 -3.55213054e-10 7.45914509e-10] [ 3.91935135e-10 3.55213054e-10 7.45914509e-10] [-3.91935135e-10 3.55213054e-10 -7.45914509e-10] [ 1.89403061e-11 -5.03460570e-11 -5.92229119e-11] [-1.89403061e-11 -5.03460570e-11 5.92229119e-11] [-1.89403061e-11 5.03460570e-11 5.92229119e-11] [ 1.89403061e-11 5.03460570e-11 -5.92229119e-11] [ 2.77211873e-10 2.91042695e-11 1.95922682e-10] [-2.77211873e-10 2.91042695e-11 -1.95922682e-10] [-2.77211873e-10 -2.91042695e-11 -1.95922682e-10] [ 2.77211873e-10 -2.91042695e-11 1.95922682e-10] [-6.42791101e-11 2.15540271e-10 1.00279439e-10] [ 6.42791101e-11 2.15540271e-10 -1.00279439e-10] [ 6.42791101e-11 -2.15540271e-10 -1.00279439e-10] [-6.42791101e-11 -2.15540271e-10 1.00279439e-10] [ 6.37842471e-11 -4.60076771e-10 3.53653990e-12] [-6.37842471e-11 -4.60076771e-10 -3.53653990e-12] [-6.37842471e-11 4.60076771e-10 -3.53653990e-12] [ 6.37842471e-11 4.60076771e-10 3.53653990e-12]] stress = [ 1.91946389e-11 1.53837248e-11 2.59262477e-11 2.43371693e-27 -1.83556479e-12 -1.67585741e-28] energy per atom = -3.0281987143027793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0