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 16:43:47 -79.146144 14.472778 BFGS: 1 16:43:47 -85.895930 8.807969 BFGS: 2 16:43:47 -90.955834 5.818770 BFGS: 3 16:43:48 -94.394306 3.513962 BFGS: 4 16:43:48 -92.688003 20.540954 BFGS: 5 16:43:49 -95.075648 2.658054 BFGS: 6 16:43:50 -95.218829 1.742032 BFGS: 7 16:43:50 -95.435663 0.734312 BFGS: 8 16:43:51 -95.498250 1.612091 BFGS: 9 16:43:51 -95.547734 1.742194 BFGS: 10 16:43:52 -95.663217 1.289584 BFGS: 11 16:43:52 -95.793287 0.974173 BFGS: 12 16:43:52 -95.895476 1.051730 BFGS: 13 16:43:53 -95.982378 0.871060 BFGS: 14 16:43:53 -96.056340 0.731310 BFGS: 15 16:43:54 -96.118863 0.816815 BFGS: 16 16:43:54 -96.176772 0.817512 BFGS: 17 16:43:55 -96.230728 0.658567 BFGS: 18 16:43:55 -96.277952 0.803492 BFGS: 19 16:43:56 -96.326258 0.508872 BFGS: 20 16:43:56 -96.365514 0.772886 BFGS: 21 16:43:57 -96.407062 0.553277 BFGS: 22 16:43:57 -96.445764 0.650238 BFGS: 23 16:43:57 -96.480952 0.415726 BFGS: 24 16:43:57 -96.511018 0.482411 BFGS: 25 16:43:58 -96.541005 0.307783 BFGS: 26 16:43:58 -96.567085 0.293916 BFGS: 27 16:43:59 -96.592094 0.273921 BFGS: 28 16:43:59 -96.615194 0.308033 BFGS: 29 16:44:00 -96.638891 0.311299 BFGS: 30 16:44:00 -96.658737 0.361022 BFGS: 31 16:44:00 -96.681620 0.362342 BFGS: 32 16:44:01 -96.699466 0.319697 BFGS: 33 16:44:01 -96.720695 0.371098 BFGS: 34 16:44:01 -96.740021 0.314081 BFGS: 35 16:44:02 -96.760804 0.409068 BFGS: 36 16:44:02 -96.780010 0.311211 BFGS: 37 16:44:03 -96.800163 0.635084 BFGS: 38 16:44:04 -96.809556 0.326560 BFGS: 39 16:44:04 -96.824953 0.420549 BFGS: 40 16:44:05 -96.836011 0.170599 BFGS: 41 16:44:05 -96.844134 0.198718 BFGS: 42 16:44:05 -96.850703 0.243299 BFGS: 43 16:44:06 -96.857271 0.255206 BFGS: 44 16:44:07 -96.864538 0.146756 BFGS: 45 16:44:07 -96.872335 0.142710 BFGS: 46 16:44:08 -96.877995 0.199307 BFGS: 47 16:44:08 -96.884447 0.181499 BFGS: 48 16:44:09 -96.891225 0.274574 BFGS: 49 16:44:10 -96.901476 0.388434 BFGS: 50 16:44:10 -96.915509 0.400613 BFGS: 51 16:44:11 -96.931066 0.361266 BFGS: 52 16:44:11 -96.941660 0.261684 BFGS: 53 16:44:11 -96.948039 0.176550 BFGS: 54 16:44:11 -96.953180 0.121567 BFGS: 55 16:44:12 -96.956395 0.179052 BFGS: 56 16:44:12 -96.958958 0.137084 BFGS: 57 16:44:12 -96.960416 0.082453 BFGS: 58 16:44:13 -96.961608 0.153263 BFGS: 59 16:44:13 -96.963630 0.253130 BFGS: 60 16:44:13 -96.968048 0.405984 BFGS: 61 16:44:14 -96.973430 0.517339 BFGS: 62 16:44:15 -96.979945 0.547139 BFGS: 63 16:44:15 -96.986148 0.498957 BFGS: 64 16:44:15 -96.992638 0.430157 BFGS: 65 16:44:16 -96.998762 0.359180 BFGS: 66 16:44:17 -97.005221 0.287397 BFGS: 67 16:44:17 -97.010602 0.234099 BFGS: 68 16:44:18 -97.016628 0.178297 BFGS: 69 16:44:18 -97.020946 0.154931 BFGS: 70 16:44:18 -97.025376 0.119885 BFGS: 71 16:44:19 -97.028309 0.074622 BFGS: 72 16:44:19 -97.030467 0.077188 BFGS: 73 16:44:20 -97.030870 0.044458 BFGS: 74 16:44:21 -97.031761 0.141031 BFGS: 75 16:44:21 -97.033145 0.115166 BFGS: 76 16:44:22 -97.035654 0.238699 BFGS: 77 16:44:22 -97.040012 0.181329 BFGS: 78 16:44:23 -97.048652 0.207461 BFGS: 79 16:44:24 -97.054950 0.214297 BFGS: 80 16:44:24 -97.060043 0.240050 BFGS: 81 16:44:25 -97.064462 0.269400 BFGS: 82 16:44:25 -97.068233 0.279151 BFGS: 83 16:44:25 -97.071442 0.273123 BFGS: 84 16:44:26 -97.074137 0.254687 BFGS: 85 16:44:26 -97.076339 0.225844 BFGS: 86 16:44:27 -97.078042 0.187769 BFGS: 87 16:44:27 -97.079227 0.140832 BFGS: 88 16:44:28 -97.079894 0.084672 BFGS: 89 16:44:28 -97.080115 0.053919 BFGS: 90 16:44:29 -97.080280 0.050131 BFGS: 91 16:44:29 -97.080769 0.066837 BFGS: 92 16:44:30 -97.081493 0.103117 BFGS: 93 16:44:31 -97.082876 0.123392 BFGS: 94 16:44:32 -97.085239 0.115538 BFGS: 95 16:44:33 -97.088269 0.109436 BFGS: 96 16:44:33 -97.091301 0.111608 BFGS: 97 16:44:34 -97.094354 0.118477 BFGS: 98 16:44:34 -97.097314 0.127488 BFGS: 99 16:44:35 -97.100031 0.132039 BFGS: 100 16:44:35 -97.102316 0.131266 BFGS: 101 16:44:35 -97.103952 0.110778 BFGS: 102 16:44:36 -97.104752 0.079654 BFGS: 103 16:44:37 -97.105071 0.040562 BFGS: 104 16:44:37 -97.105567 0.068274 BFGS: 105 16:44:38 -97.106047 0.204892 BFGS: 106 16:44:38 -97.106514 0.186749 BFGS: 107 16:44:38 -97.107743 0.138014 BFGS: 108 16:44:39 -97.108611 0.148605 BFGS: 109 16:44:39 -97.110602 0.188560 BFGS: 110 16:44:39 -97.112369 0.173112 BFGS: 111 16:44:39 -97.114507 0.223250 BFGS: 112 16:44:40 -97.116512 0.210047 BFGS: 113 16:44:40 -97.118849 0.250319 BFGS: 114 16:44:41 -97.121090 0.242574 BFGS: 115 16:44:41 -97.123608 0.271919 BFGS: 116 16:44:41 -97.126094 0.270559 BFGS: 117 16:44:42 -97.128811 0.290974 BFGS: 118 16:44:42 -97.131554 0.293143 BFGS: 119 16:44:42 -97.134500 0.305773 BFGS: 120 16:44:43 -97.137520 0.307504 BFGS: 121 16:44:43 -97.140734 0.310448 BFGS: 122 16:44:43 -97.144043 0.304813 BFGS: 123 16:44:44 -97.147530 0.291021 BFGS: 124 16:44:44 -97.151025 0.266631 BFGS: 125 16:44:45 -97.154562 0.224747 BFGS: 126 16:44:45 -97.157745 0.200661 BFGS: 127 16:44:45 -97.160657 0.188822 BFGS: 128 16:44:46 -97.163019 0.179858 BFGS: 129 16:44:46 -97.165343 0.159628 BFGS: 130 16:44:46 -97.167117 0.151702 BFGS: 131 16:44:47 -97.168892 0.128533 BFGS: 132 16:44:47 -97.170260 0.130375 BFGS: 133 16:44:47 -97.171635 0.100455 BFGS: 134 16:44:48 -97.172641 0.102555 BFGS: 135 16:44:48 -97.173666 0.064451 BFGS: 136 16:44:48 -97.174384 0.064105 BFGS: 137 16:44:48 -97.175086 0.028415 BFGS: 138 16:44:48 -97.175607 0.032831 BFGS: 139 16:44:49 -97.175947 0.038708 BFGS: 140 16:44:49 -97.176247 0.063218 BFGS: 141 16:44:49 -97.176493 0.044757 BFGS: 142 16:44:49 -97.176807 0.072179 BFGS: 143 16:44:50 -97.177569 0.075202 BFGS: 144 16:44:50 -97.178698 0.096651 BFGS: 145 16:44:50 -97.180743 0.125877 BFGS: 146 16:44:51 -97.184678 0.268723 BFGS: 147 16:44:51 -97.189499 0.316789 BFGS: 148 16:44:51 -97.192981 0.319674 BFGS: 149 16:44:51 -97.196647 0.319859 BFGS: 150 16:44:52 -97.200451 0.322729 BFGS: 151 16:44:52 -97.204664 0.322283 BFGS: 152 16:44:52 -97.208675 0.326974 BFGS: 153 16:44:53 -97.213425 0.320515 BFGS: 154 16:44:53 -97.217582 0.324410 BFGS: 155 16:44:53 -97.222176 0.311057 BFGS: 156 16:44:53 -97.226913 0.308148 BFGS: 157 16:44:54 -97.231498 0.281882 BFGS: 158 16:44:54 -97.236821 0.298246 BFGS: 159 16:44:54 -97.241100 0.252586 BFGS: 160 16:44:54 -97.246417 0.271179 BFGS: 161 16:44:55 -97.250853 0.227901 BFGS: 162 16:44:55 -97.255630 0.234617 BFGS: 163 16:44:55 -97.260111 0.209028 BFGS: 164 16:44:55 -97.264341 0.203440 BFGS: 165 16:44:56 -97.268903 0.224994 BFGS: 166 16:44:56 -97.272674 0.237797 BFGS: 167 16:44:56 -97.277930 0.189027 BFGS: 168 16:44:56 -97.280908 0.277911 BFGS: 169 16:44:57 -97.283923 0.263801 BFGS: 170 16:44:57 -97.287018 0.300059 BFGS: 171 16:44:57 -97.291995 0.306159 BFGS: 172 16:44:57 -97.294598 0.255195 BFGS: 173 16:44:58 -97.298297 0.106102 BFGS: 174 16:44:58 -97.300052 0.105209 BFGS: 175 16:44:58 -97.301386 0.143801 BFGS: 176 16:44:58 -97.302709 0.157923 BFGS: 177 16:44:59 -97.304046 0.150836 BFGS: 178 16:44:59 -97.305327 0.139509 BFGS: 179 16:45:00 -97.306576 0.119624 BFGS: 180 16:45:00 -97.307717 0.101513 BFGS: 181 16:45:00 -97.308819 0.083784 BFGS: 182 16:45:01 -97.309809 0.070388 BFGS: 183 16:45:01 -97.310802 0.071917 BFGS: 184 16:45:01 -97.311692 0.079097 BFGS: 185 16:45:02 -97.312699 0.101588 BFGS: 186 16:45:02 -97.313618 0.127066 BFGS: 187 16:45:02 -97.314854 0.154429 BFGS: 188 16:45:03 -97.316458 0.226859 BFGS: 189 16:45:03 -97.319013 0.341649 BFGS: 190 16:45:03 -97.322636 0.443822 BFGS: 191 16:45:04 -97.327848 0.505516 BFGS: 192 16:45:04 -97.334422 0.519404 BFGS: 193 16:45:04 -97.342113 0.523598 BFGS: 194 16:45:04 -97.350464 0.557783 BFGS: 195 16:45:05 -97.359590 0.621946 BFGS: 196 16:45:05 -97.369383 0.692653 BFGS: 197 16:45:05 -97.380093 0.749078 BFGS: 198 16:45:05 -97.391929 0.813204 BFGS: 199 16:45:05 -97.405021 0.853524 BFGS: 200 16:45:05 -97.420377 0.916936 BFGS: 201 16:45:05 -97.436909 0.922932 BFGS: 202 16:45:05 -97.458673 1.002485 BFGS: 203 16:45:05 -97.477628 0.995579 BFGS: 204 16:45:05 -97.505157 0.928320 BFGS: 205 16:45:06 -97.533741 1.025749 BFGS: 206 16:45:06 -97.553933 0.922710 BFGS: 207 16:45:06 -97.575812 0.851053 BFGS: 208 16:45:06 -97.594368 0.749214 BFGS: 209 16:45:06 -97.615510 0.666090 BFGS: 210 16:45:06 -97.633760 0.569431 BFGS: 211 16:45:06 -97.651058 0.505903 BFGS: 212 16:45:06 -97.666008 0.479241 BFGS: 213 16:45:06 -97.680262 0.474228 BFGS: 214 16:45:06 -97.691535 0.401792 BFGS: 215 16:45:06 -97.703223 0.446076 BFGS: 216 16:45:06 -97.712595 0.375737 BFGS: 217 16:45:07 -97.722471 0.394732 BFGS: 218 16:45:07 -97.731150 0.346418 BFGS: 219 16:45:07 -97.740653 0.456328 BFGS: 220 16:45:07 -97.749703 0.412796 BFGS: 221 16:45:07 -97.756476 0.436519 BFGS: 222 16:45:07 -97.763121 0.500581 BFGS: 223 16:45:07 -97.769135 0.428192 BFGS: 224 16:45:07 -97.775432 0.429863 BFGS: 225 16:45:07 -97.780937 0.422942 BFGS: 226 16:45:07 -97.787711 0.381854 BFGS: 227 16:45:07 -97.792952 0.370449 BFGS: 228 16:45:08 -97.798170 0.342785 BFGS: 229 16:45:08 -97.802781 0.320136 BFGS: 230 16:45:08 -97.807115 0.290287 BFGS: 231 16:45:08 -97.811092 0.261870 BFGS: 232 16:45:08 -97.814817 0.226761 BFGS: 233 16:45:08 -97.818254 0.192875 BFGS: 234 16:45:08 -97.821403 0.176514 BFGS: 235 16:45:08 -97.824303 0.184308 BFGS: 236 16:45:08 -97.826884 0.169331 BFGS: 237 16:45:09 -97.829306 0.178164 BFGS: 238 16:45:09 -97.831427 0.163872 BFGS: 239 16:45:09 -97.833449 0.170165 BFGS: 240 16:45:10 -97.835291 0.155006 BFGS: 241 16:45:10 -97.837185 0.157291 BFGS: 242 16:45:10 -97.839131 0.155187 BFGS: 243 16:45:11 -97.841455 0.155703 BFGS: 244 16:45:11 -97.844238 0.113056 BFGS: 245 16:45:11 -97.845973 0.138437 BFGS: 246 16:45:12 -97.847786 0.128787 BFGS: 247 16:45:12 -97.849326 0.114548 BFGS: 248 16:45:13 -97.850839 0.101985 BFGS: 249 16:45:13 -97.852328 0.092668 BFGS: 250 16:45:13 -97.853806 0.089346 BFGS: 251 16:45:13 -97.855271 0.095830 BFGS: 252 16:45:14 -97.856753 0.129221 BFGS: 253 16:45:14 -97.858277 0.165894 BFGS: 254 16:45:14 -97.859894 0.195816 BFGS: 255 16:45:14 -97.861686 0.218835 BFGS: 256 16:45:15 -97.863450 0.219014 BFGS: 257 16:45:15 -97.864998 0.192239 BFGS: 258 16:45:15 -97.866687 0.142710 BFGS: 259 16:45:15 -97.868172 0.085852 BFGS: 260 16:45:16 -97.869377 0.055175 BFGS: 261 16:45:16 -97.870571 0.097036 BFGS: 262 16:45:16 -97.871794 0.157398 BFGS: 263 16:45:16 -97.873275 0.199368 BFGS: 264 16:45:17 -97.875018 0.203180 BFGS: 265 16:45:17 -97.877251 0.091449 BFGS: 266 16:45:17 -97.877238 0.417971 BFGS: 267 16:45:18 -97.878765 0.093568 BFGS: 268 16:45:18 -97.879023 0.047037 BFGS: 269 16:45:18 -97.879500 0.080225 BFGS: 270 16:45:18 -97.879762 0.037172 BFGS: 271 16:45:19 -97.880331 0.079424 BFGS: 272 16:45:19 -97.881317 0.152881 BFGS: 273 16:45:19 -97.882616 0.194770 BFGS: 274 16:45:19 -97.884165 0.280637 BFGS: 275 16:45:20 -97.885622 0.140736 BFGS: 276 16:45:20 -97.886551 0.625612 BFGS: 277 16:45:20 -97.888517 0.416277 BFGS: 278 16:45:21 -97.891448 0.222156 BFGS: 279 16:45:21 -97.894289 0.133027 BFGS: 280 16:45:21 -97.896367 0.148022 BFGS: 281 16:45:21 -97.898766 0.163566 BFGS: 282 16:45:21 -97.901051 0.188187 BFGS: 283 16:45:22 -97.903705 0.245162 BFGS: 284 16:45:22 -97.906144 0.240772 BFGS: 285 16:45:22 -97.908812 0.282112 BFGS: 286 16:45:22 -97.911195 0.243919 BFGS: 287 16:45:23 -97.913454 0.249461 BFGS: 288 16:45:23 -97.915378 0.193941 BFGS: 289 16:45:23 -97.916897 0.177384 BFGS: 290 16:45:23 -97.918056 0.102722 BFGS: 291 16:45:24 -97.918739 0.083375 BFGS: 292 16:45:24 -97.919263 0.075958 BFGS: 293 16:45:24 -97.919662 0.076251 BFGS: 294 16:45:25 -97.920544 0.051283 BFGS: 295 16:45:25 -97.921299 0.138603 BFGS: 296 16:45:25 -97.921862 0.104755 BFGS: 297 16:45:25 -97.922729 0.072036 BFGS: 298 16:45:25 -97.923465 0.049972 BFGS: 299 16:45:25 -97.923867 0.050014 BFGS: 300 16:45:25 -97.924116 0.041750 BFGS: 301 16:45:26 -97.924213 0.043950 BFGS: 302 16:45:26 -97.924329 0.035029 BFGS: 303 16:45:26 -97.924487 0.036599 BFGS: 304 16:45:26 -97.924671 0.037884 BFGS: 305 16:45:26 -97.924871 0.040771 BFGS: 306 16:45:26 -97.925095 0.045625 BFGS: 307 16:45:26 -97.925297 0.042849 BFGS: 308 16:45:26 -97.925468 0.043702 BFGS: 309 16:45:26 -97.925667 0.056384 BFGS: 310 16:45:26 -97.926010 0.071089 BFGS: 311 16:45:27 -97.926717 0.094869 BFGS: 312 16:45:27 -97.927915 0.108496 BFGS: 313 16:45:27 -97.929193 0.104732 BFGS: 314 16:45:28 -97.930887 0.086599 BFGS: 315 16:45:28 -97.931628 0.063782 BFGS: 316 16:45:28 -97.931820 0.041604 BFGS: 317 16:45:28 -97.932050 0.024748 BFGS: 318 16:45:29 -97.932231 0.020425 BFGS: 319 16:45:29 -97.932434 0.021275 BFGS: 320 16:45:29 -97.932547 0.019872 BFGS: 321 16:45:30 -97.932597 0.013800 BFGS: 322 16:45:30 -97.932667 0.015695 BFGS: 323 16:45:30 -97.932788 0.017216 BFGS: 324 16:45:30 -97.933090 0.038910 BFGS: 325 16:45:30 -97.933593 0.050026 BFGS: 326 16:45:31 -97.934304 0.073022 BFGS: 327 16:45:31 -97.935129 0.080294 BFGS: 328 16:45:31 -97.936055 0.086509 BFGS: 329 16:45:31 -97.937011 0.083636 BFGS: 330 16:45:32 -97.937953 0.077737 BFGS: 331 16:45:32 -97.938848 0.065149 BFGS: 332 16:45:32 -97.939677 0.050413 BFGS: 333 16:45:32 -97.940423 0.040438 BFGS: 334 16:45:33 -97.941042 0.030404 BFGS: 335 16:45:33 -97.941507 0.031464 BFGS: 336 16:45:33 -97.941649 0.013865 BFGS: 337 16:45:33 -97.941679 0.022644 BFGS: 338 16:45:34 -97.941825 0.025091 BFGS: 339 16:45:34 -97.941853 0.015220 BFGS: 340 16:45:34 -97.941885 0.014971 BFGS: 341 16:45:34 -97.941965 0.014435 BFGS: 342 16:45:35 -97.942025 0.015077 BFGS: 343 16:45:35 -97.942076 0.014861 BFGS: 344 16:45:35 -97.942153 0.017308 BFGS: 345 16:45:35 -97.942219 0.018285 BFGS: 346 16:45:36 -97.942303 0.023037 BFGS: 347 16:45:36 -97.942544 0.026400 BFGS: 348 16:45:36 -97.942725 0.044579 BFGS: 349 16:45:36 -97.943096 0.051474 BFGS: 350 16:45:36 -97.943342 0.060774 BFGS: 351 16:45:37 -97.943850 0.076713 BFGS: 352 16:45:37 -97.943949 0.095843 BFGS: 353 16:45:37 -97.944259 0.066548 BFGS: 354 16:45:37 -97.944614 0.054698 BFGS: 355 16:45:38 -97.944746 0.052470 BFGS: 356 16:45:38 -97.944982 0.033320 BFGS: 357 16:45:38 -97.945037 0.044423 BFGS: 358 16:45:38 -97.945236 0.032720 BFGS: 359 16:45:38 -97.945283 0.034097 BFGS: 360 16:45:38 -97.945419 0.063959 BFGS: 361 16:45:39 -97.945439 0.034722 BFGS: 362 16:45:39 -97.945404 0.054543 BFGS: 363 16:45:39 -97.945581 0.023399 BFGS: 364 16:45:39 -97.945614 0.030968 BFGS: 365 16:45:39 -97.945723 0.022904 BFGS: 366 16:45:40 -97.945747 0.030870 BFGS: 367 16:45:40 -97.945801 0.030700 BFGS: 368 16:45:40 -97.945874 0.025402 BFGS: 369 16:45:40 -97.945969 0.021491 BFGS: 370 16:45:41 -97.946042 0.031356 BFGS: 371 16:45:41 -97.946098 0.028696 BFGS: 372 16:45:41 -97.946141 0.024595 BFGS: 373 16:45:41 -97.946190 0.020509 BFGS: 374 16:45:42 -97.946224 0.014718 BFGS: 375 16:45:42 -97.946326 0.030065 BFGS: 376 16:45:42 -97.946196 0.035167 BFGS: 377 16:45:43 -97.946444 0.031303 BFGS: 378 16:45:43 -97.946535 0.016038 BFGS: 379 16:45:43 -97.946627 0.006121 BFGS: 380 16:45:43 -97.946627 0.003735 BFGS: 381 16:45:44 -97.946624 0.002169 BFGS: 382 16:45:44 -97.946621 0.000982 BFGS: 383 16:45:44 -97.946623 0.000270 BFGS: 384 16:45:44 -97.946622 0.000107 BFGS: 385 16:45:44 -97.946622 0.000073 BFGS: 386 16:45:45 -97.946622 0.000030 BFGS: 387 16:45:45 -97.946622 0.000010 BFGS: 388 16:45:45 -97.946622 0.000003 BFGS: 389 16:45:45 -97.946622 0.000001 BFGS: 390 16:45:45 -97.946622 0.000000 BFGS: 391 16:45:45 -97.946622 0.000000 BFGS: 392 16:45:46 -97.946622 0.000000 BFGS: 393 16:45:46 -97.946622 0.000000 BFGS: 394 16:45:46 -97.946622 0.000000 BFGS: 395 16:45:46 -97.946622 0.000000 BFGS: 396 16:45:46 -97.946622 0.000000 BFGS: 397 16:45:47 -97.946622 0.000000 BFGS: 398 16:45:47 -97.946622 0.000000 BFGS: 399 16:45:47 -97.946622 0.000000 BFGS: 400 16:45:47 -97.946622 0.000000 BFGS: 401 16:45:47 -97.946622 0.000000 Minimization converged after 401 steps. Maximum force component: 2.851007225657114e-09 eV/Angstrom Maximum stress component: 1.1715754930266672e-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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.24663145 0.58135175 0.11723499] [0.75336855 0.08135175 0.38276501] [0.75336855 0.41864825 0.88276501] [0.24663145 0.91864825 0.61723499] [0.1874167 0.77245777 0.15267635] [0.8125833 0.27245777 0.34732365] [0.8125833 0.22754223 0.84732365] [0.1874167 0.72754223 0.65267635] [0.22258643 0.78007965 0.96141978] [0.77741357 0.28007965 0.53858022] [0.77741357 0.21992035 0.03858022] [0.22258643 0.71992035 0.46141978] [0.44097405 0.7454939 0.43807702] [0.55902595 0.2454939 0.06192298] [0.55902595 0.2545061 0.56192298] [0.44097405 0.7545061 0.93807702] [0.78475997 0.65059703 0.42439369] [0.21524003 0.15059703 0.07560631] [0.21524003 0.34940297 0.57560631] [0.78475997 0.84940297 0.92439369] [0.27547076 0.71935742 0.16906015] [0.72452924 0.21935742 0.33093985] [0.72452924 0.28064258 0.83093985] [0.27547076 0.78064258 0.66906015] [0.78147801 0.84869546 0.70906592] [0.21852199 0.34869546 0.79093408] [0.21852199 0.15130454 0.29093408] [0.78147801 0.65130454 0.20906592] [0.78421434 0.65118242 0.63428507] [0.21578566 0.15118242 0.86571493] [0.21578566 0.34881758 0.36571493] [0.78421434 0.84881758 0.13428507]] cellpar = Cell([[10.57952185998295, -7.87437043905074e-18, -0.014131458049804532], [-4.533208198287415e-18, 6.592939883407636, 5.809633777565594e-18], [-5.182845231011245, 6.8602659890195886e-18, 3.104393528958706]]) forces = [[ 5.99770537e-10 2.85100723e-09 2.79925440e-10] [-5.99770537e-10 2.85100723e-09 -2.79925440e-10] [-5.99770537e-10 -2.85100723e-09 -2.79925440e-10] [ 5.99770537e-10 -2.85100723e-09 2.79925440e-10] [ 2.76872851e-09 -4.52495064e-10 9.85767416e-10] [-2.76872851e-09 -4.52495064e-10 -9.85767416e-10] [-2.76872851e-09 4.52495064e-10 -9.85767416e-10] [ 2.76872851e-09 4.52495064e-10 9.85767416e-10] [-6.64617094e-10 -1.03690934e-09 1.07234394e-09] [ 6.64617094e-10 -1.03690934e-09 -1.07234394e-09] [ 6.64617094e-10 1.03690934e-09 -1.07234394e-09] [-6.64617094e-10 1.03690934e-09 1.07234394e-09] [-1.46370185e-09 2.09408356e-10 -1.54491734e-09] [ 1.46370185e-09 2.09408356e-10 1.54491734e-09] [ 1.46370185e-09 -2.09408356e-10 1.54491734e-09] [-1.46370185e-09 -2.09408356e-10 -1.54491734e-09] [-5.51263678e-10 -1.08370291e-09 1.32708087e-10] [ 5.51263678e-10 -1.08370291e-09 -1.32708087e-10] [ 5.51263678e-10 1.08370291e-09 -1.32708087e-10] [-5.51263678e-10 1.08370291e-09 1.32708087e-10] [-1.34453612e-09 -1.42620463e-09 -1.07662380e-09] [ 1.34453612e-09 -1.42620463e-09 1.07662380e-09] [ 1.34453612e-09 1.42620463e-09 1.07662380e-09] [-1.34453612e-09 1.42620463e-09 -1.07662380e-09] [-8.03725243e-10 -2.60556539e-09 8.10286076e-10] [ 8.03725243e-10 -2.60556539e-09 -8.10286076e-10] [ 8.03725243e-10 2.60556539e-09 -8.10286076e-10] [-8.03725243e-10 2.60556539e-09 8.10286076e-10] [ 1.60420729e-09 1.74496896e-09 -6.48897533e-10] [-1.60420729e-09 1.74496896e-09 6.48897533e-10] [-1.60420729e-09 -1.74496896e-09 6.48897533e-10] [ 1.60420729e-09 -1.74496896e-09 -6.48897533e-10]] stress = [ 1.17157549e-10 9.23405817e-11 7.08578857e-11 -2.16897464e-29 1.25820232e-12 5.83329178e-29] energy per atom = -3.0281987145481777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0