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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 07:06:06 -101.995780 11.486722 BFGS: 1 07:06:06 -106.270359 11.414001 BFGS: 2 07:06:07 -109.544125 5.699522 BFGS: 3 07:06:08 -112.323465 4.277735 BFGS: 4 07:06:08 -114.944444 6.096598 BFGS: 5 07:06:09 -117.142814 6.316239 BFGS: 6 07:06:10 -117.852544 5.287590 BFGS: 7 07:06:11 -118.948223 4.154472 BFGS: 8 07:06:11 -119.214769 3.717756 BFGS: 9 07:06:12 -119.432632 2.750393 BFGS: 10 07:06:12 -119.732570 1.822833 BFGS: 11 07:06:13 -119.995262 0.895605 BFGS: 12 07:06:14 -120.086114 0.877483 BFGS: 13 07:06:14 -120.153644 1.093389 BFGS: 14 07:06:14 -120.261433 0.890830 BFGS: 15 07:06:15 -120.313173 0.731792 BFGS: 16 07:06:15 -120.379946 0.552793 BFGS: 17 07:06:16 -120.462547 0.468234 BFGS: 18 07:06:17 -120.531433 0.448924 BFGS: 19 07:06:18 -120.583097 0.727429 BFGS: 20 07:06:18 -120.638749 0.455632 BFGS: 21 07:06:19 -120.666279 0.560847 BFGS: 22 07:06:20 -120.696976 0.348820 BFGS: 23 07:06:21 -120.737286 0.499593 BFGS: 24 07:06:21 -120.761383 0.456444 BFGS: 25 07:06:22 -120.793331 0.362301 BFGS: 26 07:06:22 -120.825818 0.296944 BFGS: 27 07:06:23 -120.850411 0.246513 BFGS: 28 07:06:24 -120.872026 0.212398 BFGS: 29 07:06:25 -120.891121 0.235742 BFGS: 30 07:06:26 -120.907406 0.231415 BFGS: 31 07:06:26 -120.922177 0.252249 BFGS: 32 07:06:27 -120.939839 0.333566 BFGS: 33 07:06:29 -120.953397 0.249485 BFGS: 34 07:06:30 -120.959754 0.213474 BFGS: 35 07:06:31 -120.968614 0.230129 BFGS: 36 07:06:32 -120.978966 0.262448 BFGS: 37 07:06:33 -120.998801 0.300031 BFGS: 38 07:06:33 -121.009225 0.365955 BFGS: 39 07:06:34 -121.019273 0.471318 BFGS: 40 07:06:35 -120.752252 3.743052 BFGS: 41 07:06:35 -120.820617 3.638988 BFGS: 42 07:06:36 -120.950115 3.147796 BFGS: 43 07:06:37 -120.992481 3.128431 BFGS: 44 07:06:37 -121.039872 3.119144 BFGS: 45 07:06:38 -121.081483 3.130366 BFGS: 46 07:06:39 -121.124426 3.116984 BFGS: 47 07:06:40 -121.166747 3.068026 BFGS: 48 07:06:41 -121.231993 2.933024 BFGS: 49 07:06:41 -121.294502 2.707022 BFGS: 50 07:06:42 -121.345217 2.537700 BFGS: 51 07:06:43 -121.418625 2.103868 BFGS: 52 07:06:44 -121.461462 1.916190 BFGS: 53 07:06:44 -121.530378 1.405189 BFGS: 54 07:06:45 -121.569678 1.228480 BFGS: 55 07:06:46 -121.608655 1.062567 BFGS: 56 07:06:46 -121.640281 0.900454 BFGS: 57 07:06:47 -121.674858 0.731427 BFGS: 58 07:06:48 -121.699910 0.630340 BFGS: 59 07:06:49 -121.731049 0.537338 BFGS: 60 07:06:49 -121.758204 0.437208 BFGS: 61 07:06:50 -121.773503 0.560084 BFGS: 62 07:06:50 -121.779441 0.587584 BFGS: 63 07:06:51 -121.789250 0.496770 BFGS: 64 07:06:52 -121.799693 0.275657 BFGS: 65 07:06:52 -121.795607 0.247059 BFGS: 66 07:06:53 -121.807273 0.208389 BFGS: 67 07:06:54 -121.821159 0.208776 BFGS: 68 07:06:54 -121.834741 0.229441 BFGS: 69 07:06:55 -121.841369 0.232272 BFGS: 70 07:06:56 -121.840524 0.217879 BFGS: 71 07:06:56 -121.855136 0.235224 BFGS: 72 07:06:57 -121.857376 0.231439 BFGS: 73 07:06:58 -121.868889 0.217554 BFGS: 74 07:06:59 -121.876747 0.223136 BFGS: 75 07:07:00 -121.891570 0.212667 BFGS: 76 07:07:01 -121.902093 0.196635 BFGS: 77 07:07:02 -121.912112 0.283471 BFGS: 78 07:07:02 -121.924248 0.402338 BFGS: 79 07:07:03 -121.938315 0.402402 BFGS: 80 07:07:04 -121.963898 0.397643 BFGS: 81 07:07:05 -121.972619 0.377218 BFGS: 82 07:07:05 -121.985194 0.378137 BFGS: 83 07:07:06 -121.997875 0.408971 BFGS: 84 07:07:07 -122.007836 0.410874 BFGS: 85 07:07:07 -122.025667 0.421405 BFGS: 86 07:07:08 -122.038352 0.433419 BFGS: 87 07:07:09 -122.053219 0.437489 BFGS: 88 07:07:10 -122.073889 0.442814 BFGS: 89 07:07:11 -122.085226 0.443215 BFGS: 90 07:07:12 -122.099172 0.428838 BFGS: 91 07:07:12 -122.113823 0.414905 BFGS: 92 07:07:13 -122.128016 0.399771 BFGS: 93 07:07:14 -122.148908 0.371553 BFGS: 94 07:07:15 -122.162713 0.343336 BFGS: 95 07:07:15 -122.178388 0.332366 BFGS: 96 07:07:16 -122.196108 0.331563 BFGS: 97 07:07:17 -122.213645 0.361148 BFGS: 98 07:07:17 -122.220971 0.389000 BFGS: 99 07:07:18 -122.248265 0.475713 BFGS: 100 07:07:18 -122.261749 0.429040 BFGS: 101 07:07:19 -122.292195 0.469293 BFGS: 102 07:07:20 -122.284406 0.349617 BFGS: 103 07:07:21 -122.302158 0.409618 BFGS: 104 07:07:22 -122.321037 0.311702 BFGS: 105 07:07:23 -122.384547 0.321532 BFGS: 106 07:07:24 -122.399301 0.590912 BFGS: 107 07:07:25 -122.408556 0.297965 BFGS: 108 07:07:25 -122.427572 0.440655 BFGS: 109 07:07:26 -122.441178 0.416604 BFGS: 110 07:07:27 -122.456108 0.497276 BFGS: 111 07:07:28 -122.478196 0.421243 BFGS: 112 07:07:29 -122.491683 0.374353 BFGS: 113 07:07:30 -122.515205 0.274709 BFGS: 114 07:07:31 -122.526393 0.254434 BFGS: 115 07:07:32 -122.553213 0.243538 BFGS: 116 07:07:33 -122.577892 0.250779 BFGS: 117 07:07:33 -122.596037 0.215897 BFGS: 118 07:07:34 -122.595544 0.194955 BFGS: 119 07:07:36 -122.614819 0.134331 BFGS: 120 07:07:37 -122.611298 0.159886 BFGS: 121 07:07:38 -122.615561 0.132063 BFGS: 122 07:07:38 -122.626623 0.162787 BFGS: 123 07:07:39 -122.633258 0.212132 BFGS: 124 07:07:39 -122.643078 0.204596 BFGS: 125 07:07:40 -122.651946 0.240881 BFGS: 126 07:07:41 -122.668147 0.242681 BFGS: 127 07:07:42 -122.669699 0.288338 BFGS: 128 07:07:42 -122.674834 0.271958 BFGS: 129 07:07:43 -122.683244 0.221825 BFGS: 130 07:07:44 -122.690392 0.225801 BFGS: 131 07:07:45 -122.713977 0.328431 BFGS: 132 07:07:45 -122.735917 0.399158 BFGS: 133 07:07:46 -122.744032 0.364545 BFGS: 134 07:07:47 -122.760096 0.372167 BFGS: 135 07:07:47 -122.775187 0.366948 BFGS: 136 07:07:48 -122.799294 0.375785 BFGS: 137 07:07:49 -122.813091 0.342043 BFGS: 138 07:07:50 -122.823925 0.281456 BFGS: 139 07:07:50 -122.832658 0.196975 BFGS: 140 07:07:51 -122.837596 0.168888 BFGS: 141 07:07:52 -122.841414 0.135430 BFGS: 142 07:07:52 -122.842893 0.119837 BFGS: 143 07:07:53 -122.859355 0.133004 BFGS: 144 07:07:54 -122.861856 0.142738 BFGS: 145 07:07:54 -122.867504 0.145083 BFGS: 146 07:07:55 -122.877716 0.172645 BFGS: 147 07:07:56 -122.898986 0.198173 BFGS: 148 07:07:57 -122.903619 0.206237 BFGS: 149 07:07:57 -122.911147 0.221925 BFGS: 150 07:07:58 -122.908877 0.259068 BFGS: 151 07:07:59 -122.901499 0.266381 BFGS: 152 07:08:00 -122.904509 0.216536 BFGS: 153 07:08:02 -122.911000 0.217448 BFGS: 154 07:08:02 -122.919232 0.191180 BFGS: 155 07:08:03 -122.924212 0.174343 BFGS: 156 07:08:04 -122.937643 0.171241 BFGS: 157 07:08:05 -122.947520 0.165580 BFGS: 158 07:08:05 -122.955809 0.163668 BFGS: 159 07:08:06 -122.958582 0.188130 BFGS: 160 07:08:07 -122.963676 0.203170 BFGS: 161 07:08:08 -122.970006 0.204598 BFGS: 162 07:08:09 -122.976841 0.220106 BFGS: 163 07:08:10 -122.980306 0.211629 BFGS: 164 07:08:10 -122.985238 0.210694 BFGS: 165 07:08:11 -122.990707 0.200554 BFGS: 166 07:08:12 -122.996648 0.191341 BFGS: 167 07:08:12 -123.009028 0.170537 BFGS: 168 07:08:13 -123.019892 0.149236 BFGS: 169 07:08:14 -123.024195 0.135134 BFGS: 170 07:08:14 -123.019221 0.129712 BFGS: 171 07:08:15 -123.024012 0.120743 BFGS: 172 07:08:16 -123.028276 0.122543 BFGS: 173 07:08:17 -123.032280 0.154277 BFGS: 174 07:08:18 -123.036358 0.172911 BFGS: 175 07:08:20 -123.042429 0.206945 BFGS: 176 07:08:21 -123.056471 0.228801 BFGS: 177 07:08:23 -123.064363 0.262413 BFGS: 178 07:08:24 -123.074072 0.272653 BFGS: 179 07:08:25 -123.085126 0.278158 BFGS: 180 07:08:26 -123.094269 0.241951 BFGS: 181 07:08:27 -123.106026 0.171728 BFGS: 182 07:08:28 -123.109832 0.174017 BFGS: 183 07:08:29 -123.113501 0.104132 BFGS: 184 07:08:31 -123.116561 0.108315 BFGS: 185 07:08:32 -123.117858 0.104404 BFGS: 186 07:08:33 -123.123221 0.111910 BFGS: 187 07:08:34 -123.127352 0.115421 BFGS: 188 07:08:34 -123.132081 0.116028 BFGS: 189 07:08:35 -123.128795 0.126749 BFGS: 190 07:08:36 -123.140839 0.133598 BFGS: 191 07:08:37 -123.138589 0.124885 BFGS: 192 07:08:38 -123.133639 0.136609 BFGS: 193 07:08:39 -123.137062 0.132390 BFGS: 194 07:08:40 -123.139448 0.128235 BFGS: 195 07:08:40 -123.142364 0.125280 BFGS: 196 07:08:41 -123.154613 0.108685 BFGS: 197 07:08:42 -123.167300 0.104389 BFGS: 198 07:08:43 -123.170971 0.090918 BFGS: 199 07:08:44 -123.180294 0.084973 BFGS: 200 07:08:45 -123.183532 0.083422 BFGS: 201 07:08:46 -123.186307 0.096567 BFGS: 202 07:08:47 -123.192693 0.101131 BFGS: 203 07:08:48 -123.195201 0.093993 BFGS: 204 07:08:49 -123.192134 0.111143 BFGS: 205 07:08:50 -123.194291 0.132536 BFGS: 206 07:08:52 -123.202066 0.124543 BFGS: 207 07:08:53 -123.200861 0.106572 BFGS: 208 07:08:54 -123.193331 0.083166 BFGS: 209 07:08:55 -123.196634 0.064865 BFGS: 210 07:08:56 -123.198371 0.048000 BFGS: 211 07:08:58 -123.196850 0.040095 BFGS: 212 07:08:59 -123.200622 0.033524 BFGS: 213 07:09:00 -123.201058 0.019236 BFGS: 214 07:09:01 -123.201227 0.018330 BFGS: 215 07:09:03 -123.201258 0.017928 BFGS: 216 07:09:04 -123.201304 0.016744 BFGS: 217 07:09:04 -123.201330 0.015499 BFGS: 218 07:09:05 -123.202862 0.020048 BFGS: 219 07:09:07 -123.202944 0.016900 BFGS: 220 07:09:08 -123.201618 0.024803 BFGS: 221 07:09:09 -123.201684 0.029557 BFGS: 222 07:09:10 -123.205229 0.027141 BFGS: 223 07:09:12 -123.205704 0.035305 BFGS: 224 07:09:13 -123.206307 0.040833 BFGS: 225 07:09:13 -123.207148 0.037225 BFGS: 226 07:09:15 -123.207363 0.019176 BFGS: 227 07:09:15 -123.207386 0.010146 BFGS: 228 07:09:17 -123.207389 0.009423 BFGS: 229 07:09:17 -123.207391 0.009142 BFGS: 230 07:09:18 -123.207400 0.009021 BFGS: 231 07:09:19 -123.207415 0.012343 BFGS: 232 07:09:20 -123.207530 0.018288 BFGS: 233 07:09:21 -123.207593 0.026248 BFGS: 234 07:09:22 -123.207649 0.037297 BFGS: 235 07:09:23 -123.207904 0.049409 BFGS: 236 07:09:24 -123.208327 0.060817 BFGS: 237 07:09:25 -123.213283 0.047658 BFGS: 238 07:09:26 -123.214179 0.049127 BFGS: 239 07:09:26 -123.217036 0.033429 BFGS: 240 07:09:27 -123.219514 0.047615 BFGS: 241 07:09:28 -123.224124 0.027094 BFGS: 242 07:09:29 -123.225598 0.014010 BFGS: 243 07:09:30 -123.225718 0.011605 BFGS: 244 07:09:31 -123.225720 0.006823 BFGS: 245 07:09:31 -123.225722 0.006506 BFGS: 246 07:09:32 -123.225724 0.006353 BFGS: 247 07:09:33 -123.224453 0.006769 BFGS: 248 07:09:34 -123.225722 0.006480 BFGS: 249 07:09:35 -123.225723 0.006510 BFGS: 250 07:09:36 -123.225723 0.006625 BFGS: 251 07:09:37 -123.225723 0.006793 BFGS: 252 07:09:38 -123.225723 0.006934 BFGS: 253 07:09:39 -123.225724 0.007115 BFGS: 254 07:09:39 -123.224455 0.008187 BFGS: 255 07:09:40 -123.225732 0.007480 BFGS: 256 07:09:42 -123.225754 0.011407 BFGS: 257 07:09:43 -123.225796 0.014233 BFGS: 258 07:09:44 -123.225905 0.017190 BFGS: 259 07:09:45 -123.225996 0.016403 BFGS: 260 07:09:45 -123.226068 0.013142 BFGS: 261 07:09:47 -123.226749 0.007737 BFGS: 262 07:09:47 -123.226750 0.006519 BFGS: 263 07:09:48 -123.226753 0.004538 BFGS: 264 07:09:49 -123.226755 0.003471 BFGS: 265 07:09:50 -123.226756 0.002951 BFGS: 266 07:09:51 -123.226760 0.002517 BFGS: 267 07:09:52 -123.220846 0.005156 BFGS: 268 07:09:52 -123.225122 0.025526 BFGS: 269 07:09:53 -123.220855 0.012466 BFGS: 270 07:09:54 -123.223005 0.009637 BFGS: 271 07:09:55 -123.222993 0.005996 BFGS: 272 07:09:56 -123.225283 0.005279 BFGS: 273 07:09:57 -123.225349 0.005363 BFGS: 274 07:09:58 -123.226768 0.004854 BFGS: 275 07:09:59 -123.220863 0.004860 BFGS: 276 07:10:00 -123.225245 0.017028 BFGS: 277 07:10:01 -123.223008 0.002438 BFGS: 278 07:10:02 -123.223002 0.002591 BFGS: 279 07:10:04 -123.225256 0.005157 BFGS: 280 07:10:05 -123.225351 0.005314 BFGS: 281 07:10:06 -123.226759 0.006309 BFGS: 282 07:10:07 -123.220863 0.004516 BFGS: 283 07:10:08 -123.225269 0.007878 BFGS: 284 07:10:09 -123.223009 0.002538 BFGS: 285 07:10:11 -123.223002 0.002163 BFGS: 286 07:10:12 -123.225209 0.005567 BFGS: 287 07:10:13 -123.225344 0.005673 BFGS: 288 07:10:13 -123.226763 0.007105 BFGS: 289 07:10:14 -123.220866 0.004244 BFGS: 290 07:10:15 -123.225262 0.009895 BFGS: 291 07:10:16 -123.223011 0.003123 BFGS: 292 07:10:17 -123.223003 0.002117 BFGS: 293 07:10:17 -123.225191 0.008210 BFGS: 294 07:10:18 -123.225334 0.005898 BFGS: 295 07:10:19 -123.226766 0.006872 BFGS: 296 07:10:19 -123.223000 0.004069 BFGS: 297 07:10:20 -123.225254 0.013283 BFGS: 298 07:10:21 -123.222972 0.013547 BFGS: 299 07:10:22 -123.225370 0.022608 BFGS: 300 07:10:22 -123.222974 0.014085 BFGS: 301 07:10:23 -123.223001 0.007882 BFGS: 302 07:10:24 -123.225376 0.006441 BFGS: 303 07:10:25 -123.222993 0.004219 BFGS: 304 07:10:25 -123.222998 0.002613 BFGS: 305 07:10:26 -123.225381 0.006832 BFGS: 306 07:10:27 -123.222997 0.002573 BFGS: 307 07:10:28 -123.225384 0.005708 BFGS: 308 07:10:28 -123.222997 0.002503 BFGS: 309 07:10:29 -123.222996 0.002534 BFGS: 310 07:10:30 -123.225379 0.007578 BFGS: 311 07:10:31 -123.225383 0.006213 BFGS: 312 07:10:32 -123.222998 0.004316 BFGS: 313 07:10:33 -123.222996 0.002609 BFGS: 314 07:10:34 -123.225378 0.007903 BFGS: 315 07:10:35 -123.222996 0.002716 BFGS: 316 07:10:36 -123.225383 0.006521 BFGS: 317 07:10:36 -123.222996 0.002739 BFGS: 318 07:10:37 -123.222996 0.002759 BFGS: 319 07:10:38 -123.225319 0.011911 BFGS: 320 07:10:39 -123.225375 0.007241 BFGS: 321 07:10:39 -123.228910 0.016177 BFGS: 322 07:10:40 -123.223012 0.006060 BFGS: 323 07:10:41 -123.225221 0.023922 BFGS: 324 07:10:42 -123.225380 0.007391 BFGS: 325 07:10:43 -123.228904 0.015898 BFGS: 326 07:10:44 -123.223009 0.006257 BFGS: 327 07:10:45 -123.225209 0.022746 BFGS: 328 07:10:46 -123.225383 0.007504 BFGS: 329 07:10:47 -123.228897 0.015357 BFGS: 330 07:10:48 -123.223007 0.006233 BFGS: 331 07:10:50 -123.225192 0.021818 BFGS: 332 07:10:50 -123.225383 0.007622 BFGS: 333 07:10:51 -123.228892 0.015001 BFGS: 334 07:10:52 -123.223005 0.006098 BFGS: 335 07:10:53 -123.225181 0.021062 BFGS: 336 07:10:54 -123.222996 0.003520 BFGS: 337 07:10:55 -123.225330 0.009535 BFGS: 338 07:10:56 -123.225376 0.007744 BFGS: 339 07:10:56 -123.228894 0.013475 BFGS: 340 07:10:57 -123.223006 0.005809 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0.001805 BFGS: 9727 09:11:54 -123.223243 0.006988 BFGS: 9728 09:11:55 -123.220855 0.001817 BFGS: 9729 09:11:56 -123.220855 0.001825 BFGS: 9730 09:11:56 -123.223189 0.007799 BFGS: 9731 09:11:57 -123.223241 0.007004 BFGS: 9732 09:11:58 -123.226755 0.005716 BFGS: 9733 09:11:58 -123.220870 0.003576 BFGS: 9734 09:11:59 -123.223100 0.008445 BFGS: 9735 09:11:59 -123.220879 0.002090 BFGS: 9736 09:12:00 -123.220856 0.001721 BFGS: 9737 09:12:01 -123.223185 0.007912 BFGS: 9738 09:12:01 -123.220855 0.001802 BFGS: 9739 09:12:02 -123.220854 0.001858 BFGS: 9740 09:12:03 -123.223190 0.007832 BFGS: 9741 09:12:03 -123.223237 0.007080 BFGS: 9742 09:12:04 -123.226755 0.005782 BFGS: 9743 09:12:05 -123.220870 0.003596 BFGS: 9744 09:12:06 -123.223097 0.008578 BFGS: 9745 09:12:06 -123.220879 0.002082 BFGS: 9746 09:12:07 -123.220856 0.001724 BFGS: 9747 09:12:08 -123.223185 0.007966 BFGS: 9748 09:12:08 -123.220855 0.001805 BFGS: 9749 09:12:09 -123.223243 0.006987 BFGS: 9750 09:12:10 -123.220855 0.001817 BFGS: 9751 09:12:11 -123.220855 0.001825 BFGS: 9752 09:12:11 -123.223189 0.007799 BFGS: 9753 09:12:12 -123.223241 0.007004 BFGS: 9754 09:12:12 -123.226755 0.005720 BFGS: 9755 09:12:13 -123.220870 0.003578 BFGS: 9756 09:12:14 -123.223100 0.008447 BFGS: 9757 09:12:15 -123.220879 0.002090 BFGS: 9758 09:12:15 -123.220856 0.001721 BFGS: 9759 09:12:16 -123.223185 0.007913 BFGS: 9760 09:12:16 -123.220855 0.001802 BFGS: 9761 09:12:17 -123.220854 0.001858 BFGS: 9762 09:12:18 -123.223190 0.007832 BFGS: 9763 09:12:18 -123.223237 0.007081 BFGS: 9764 09:12:18 -123.226755 0.005783 BFGS: 9765 09:12:19 -123.220870 0.003596 BFGS: 9766 09:12:19 -123.223097 0.008579 BFGS: 9767 09:12:20 -123.220879 0.002082 BFGS: 9768 09:12:20 -123.220856 0.001724 BFGS: 9769 09:12:21 -123.223185 0.007966 BFGS: 9770 09:12:21 -123.220855 0.001805 BFGS: 9771 09:12:22 -123.223243 0.006987 BFGS: 9772 09:12:22 -123.220855 0.001816 BFGS: 9773 09:12:23 -123.220855 0.001825 BFGS: 9774 09:12:23 -123.223189 0.007800 BFGS: 9775 09:12:24 -123.223241 0.007004 BFGS: 9776 09:12:24 -123.226755 0.005715 BFGS: 9777 09:12:25 -123.220870 0.003576 BFGS: 9778 09:12:25 -123.223100 0.008445 BFGS: 9779 09:12:26 -123.220879 0.002089 BFGS: 9780 09:12:26 -123.220856 0.001720 BFGS: 9781 09:12:27 -123.223185 0.007911 BFGS: 9782 09:12:27 -123.220855 0.001802 BFGS: 9783 09:12:28 -123.220854 0.001857 BFGS: 9784 09:12:28 -123.223190 0.007831 BFGS: 9785 09:12:29 -123.223237 0.007080 BFGS: 9786 09:12:29 -123.226755 0.005782 BFGS: 9787 09:12:30 -123.220870 0.003596 BFGS: 9788 09:12:30 -123.223097 0.008578 BFGS: 9789 09:12:31 -123.220879 0.002082 BFGS: 9790 09:12:32 -123.220856 0.001723 BFGS: 9791 09:12:32 -123.223185 0.007965 BFGS: 9792 09:12:33 -123.220855 0.001804 BFGS: 9793 09:12:33 -123.223243 0.006987 BFGS: 9794 09:12:34 -123.220855 0.001816 BFGS: 9795 09:12:35 -123.220855 0.001824 BFGS: 9796 09:12:35 -123.223189 0.007799 BFGS: 9797 09:12:36 -123.223241 0.007004 BFGS: 9798 09:12:36 -123.226755 0.005720 BFGS: 9799 09:12:37 -123.220870 0.003578 BFGS: 9800 09:12:38 -123.223100 0.008447 BFGS: 9801 09:12:39 -123.220879 0.002090 BFGS: 9802 09:12:39 -123.220856 0.001720 BFGS: 9803 09:12:40 -123.223185 0.007912 BFGS: 9804 09:12:40 -123.220855 0.001801 BFGS: 9805 09:12:40 -123.220854 0.001857 BFGS: 9806 09:12:41 -123.223190 0.007831 BFGS: 9807 09:12:42 -123.223237 0.007080 BFGS: 9808 09:12:42 -123.226755 0.005783 BFGS: 9809 09:12:43 -123.220870 0.003596 BFGS: 9810 09:12:43 -123.223097 0.008579 BFGS: 9811 09:12:44 -123.220879 0.002082 BFGS: 9812 09:12:44 -123.220856 0.001723 BFGS: 9813 09:12:45 -123.223185 0.007965 BFGS: 9814 09:12:45 -123.220855 0.001804 BFGS: 9815 09:12:46 -123.223243 0.006987 BFGS: 9816 09:12:46 -123.220855 0.001816 BFGS: 9817 09:12:47 -123.220855 0.001824 BFGS: 9818 09:12:47 -123.223189 0.007798 BFGS: 9819 09:12:48 -123.223241 0.007004 BFGS: 9820 09:12:49 -123.226755 0.005717 BFGS: 9821 09:12:49 -123.220870 0.003577 BFGS: 9822 09:12:49 -123.223100 0.008446 BFGS: 9823 09:12:50 -123.220879 0.002089 BFGS: 9824 09:12:50 -123.220856 0.001720 BFGS: 9825 09:12:51 -123.223185 0.007911 BFGS: 9826 09:12:51 -123.220855 0.001801 BFGS: 9827 09:12:52 -123.220854 0.001856 BFGS: 9828 09:12:52 -123.223190 0.007831 BFGS: 9829 09:12:53 -123.223237 0.007080 BFGS: 9830 09:12:54 -123.226755 0.005782 BFGS: 9831 09:12:54 -123.220870 0.003596 BFGS: 9832 09:12:55 -123.223097 0.008578 BFGS: 9833 09:12:56 -123.220879 0.002082 BFGS: 9834 09:12:56 -123.220856 0.001723 BFGS: 9835 09:12:57 -123.223185 0.007965 BFGS: 9836 09:12:57 -123.220855 0.001803 BFGS: 9837 09:12:58 -123.220854 0.001858 BFGS: 9838 09:12:58 -123.223190 0.007871 BFGS: 9839 09:12:59 -123.223236 0.007104 BFGS: 9840 09:12:59 -123.226754 0.005868 BFGS: 9841 09:13:00 -123.220870 0.003634 BFGS: 9842 09:13:01 -123.223097 0.008658 BFGS: 9843 09:13:01 -123.220879 0.002087 BFGS: 9844 09:13:02 -123.220856 0.001724 BFGS: 9845 09:13:02 -123.223186 0.008003 BFGS: 9846 09:13:03 -123.220855 0.001804 BFGS: 9847 09:13:03 -123.223243 0.007001 BFGS: 9848 09:13:04 -123.220855 0.001816 BFGS: 9849 09:13:04 -123.220855 0.001824 BFGS: 9850 09:13:05 -123.223189 0.007789 BFGS: 9851 09:13:06 -123.223241 0.007011 BFGS: 9852 09:13:07 -123.226755 0.005647 BFGS: 9853 09:13:07 -123.220870 0.003540 BFGS: 9854 09:13:08 -123.223100 0.008414 BFGS: 9855 09:13:09 -123.220879 0.002077 BFGS: 9856 09:13:09 -123.220856 0.001718 BFGS: 9857 09:13:10 -123.223185 0.007896 BFGS: 9858 09:13:10 -123.220855 0.001799 BFGS: 9859 09:13:11 -123.220854 0.001855 BFGS: 9860 09:13:11 -123.223190 0.007820 BFGS: 9861 09:13:12 -123.223237 0.007078 BFGS: 9862 09:13:12 -123.226755 0.005747 BFGS: 9863 09:13:13 -123.220870 0.003579 BFGS: 9864 09:13:13 -123.223097 0.008555 BFGS: 9865 09:13:14 -123.220879 0.002077 BFGS: 9866 09:13:14 -123.220856 0.001721 BFGS: 9867 09:13:15 -123.223185 0.007953 BFGS: 9868 09:13:15 -123.220855 0.001802 BFGS: 9869 09:13:15 -123.220854 0.001857 BFGS: 9870 09:13:16 -123.223190 0.007864 BFGS: 9871 09:13:17 -123.223237 0.007101 BFGS: 9872 09:13:18 -123.226755 0.005854 BFGS: 9873 09:13:18 -123.220870 0.003628 BFGS: 9874 09:13:19 -123.223096 0.008646 BFGS: 9875 09:13:20 -123.220879 0.002085 BFGS: 9876 09:13:20 -123.220856 0.001723 BFGS: 9877 09:13:21 -123.223186 0.007996 BFGS: 9878 09:13:21 -123.220855 0.001803 BFGS: 9879 09:13:22 -123.223243 0.006999 BFGS: 9880 09:13:23 -123.220855 0.001815 BFGS: 9881 09:13:24 -123.220855 0.001823 BFGS: 9882 09:13:24 -123.223189 0.007790 BFGS: 9883 09:13:25 -123.223241 0.007010 BFGS: 9884 09:13:25 -123.226755 0.005660 BFGS: 9885 09:13:26 -123.220870 0.003546 BFGS: 9886 09:13:27 -123.223100 0.008420 BFGS: 9887 09:13:28 -123.220879 0.002078 BFGS: 9888 09:13:28 -123.220856 0.001718 BFGS: 9889 09:13:29 -123.223185 0.007897 BFGS: 9890 09:13:30 -123.220855 0.001799 BFGS: 9891 09:13:31 -123.220854 0.001854 BFGS: 9892 09:13:31 -123.223190 0.007821 BFGS: 9893 09:13:31 -123.223237 0.007078 BFGS: 9894 09:13:32 -123.226755 0.005752 BFGS: 9895 09:13:33 -123.220870 0.003581 BFGS: 9896 09:13:33 -123.223097 0.008558 BFGS: 9897 09:13:34 -123.220879 0.002077 BFGS: 9898 09:13:35 -123.220856 0.001721 BFGS: 9899 09:13:35 -123.223185 0.007953 BFGS: 9900 09:13:36 -123.220855 0.001802 BFGS: 9901 09:13:36 -123.220854 0.001857 BFGS: 9902 09:13:37 -123.223190 0.007864 BFGS: 9903 09:13:37 -123.223237 0.007101 BFGS: 9904 09:13:38 -123.226755 0.005855 BFGS: 9905 09:13:39 -123.220870 0.003628 BFGS: 9906 09:13:39 -123.223096 0.008647 BFGS: 9907 09:13:40 -123.220879 0.002085 BFGS: 9908 09:13:41 -123.220856 0.001723 BFGS: 9909 09:13:41 -123.223186 0.007995 BFGS: 9910 09:13:42 -123.220855 0.001803 BFGS: 9911 09:13:42 -123.220854 0.001858 BFGS: 9912 09:13:43 -123.223190 0.007891 BFGS: 9913 09:13:44 -123.223237 0.007115 BFGS: 9914 09:13:44 -123.226754 0.005908 BFGS: 9915 09:13:45 -123.220870 0.003650 BFGS: 9916 09:13:45 -123.223097 0.008696 BFGS: 9917 09:13:46 -123.220879 0.002087 BFGS: 9918 09:13:46 -123.220856 0.001723 BFGS: 9919 09:13:47 -123.223186 0.008020 BFGS: 9920 09:13:48 -123.220855 0.001803 BFGS: 9921 09:13:49 -123.220854 0.001858 BFGS: 9922 09:13:50 -123.223190 0.007908 BFGS: 9923 09:13:50 -123.223237 0.007125 BFGS: 9924 09:13:51 -123.226754 0.005929 BFGS: 9925 09:13:52 -123.220870 0.003657 BFGS: 9926 09:13:53 -123.223097 0.008721 BFGS: 9927 09:13:53 -123.220879 0.002085 BFGS: 9928 09:13:54 -123.220856 0.001723 BFGS: 9929 09:13:54 -123.223186 0.008033 BFGS: 9930 09:13:55 -123.220855 0.001803 BFGS: 9931 09:13:56 -123.220854 0.001857 BFGS: 9932 09:13:57 -123.223190 0.007917 BFGS: 9933 09:13:57 -123.223237 0.007132 BFGS: 9934 09:13:58 -123.226754 0.005936 BFGS: 9935 09:13:58 -123.220870 0.003659 BFGS: 9936 09:13:59 -123.223097 0.008732 BFGS: 9937 09:14:00 -123.220879 0.002083 BFGS: 9938 09:14:00 -123.220856 0.001723 BFGS: 9939 09:14:01 -123.223186 0.008039 BFGS: 9940 09:14:01 -123.220855 0.001802 BFGS: 9941 09:14:02 -123.220854 0.001857 BFGS: 9942 09:14:02 -123.223190 0.007921 BFGS: 9943 09:14:03 -123.223237 0.007135 BFGS: 9944 09:14:04 -123.226754 0.005936 BFGS: 9945 09:14:04 -123.220870 0.003657 BFGS: 9946 09:14:04 -123.223097 0.008737 BFGS: 9947 09:14:05 -123.220879 0.002081 BFGS: 9948 09:14:05 -123.220856 0.001722 BFGS: 9949 09:14:06 -123.223186 0.008042 BFGS: 9950 09:14:07 -123.220855 0.001802 BFGS: 9951 09:14:07 -123.220854 0.001856 BFGS: 9952 09:14:08 -123.223190 0.007923 BFGS: 9953 09:14:08 -123.223237 0.007137 BFGS: 9954 09:14:09 -123.226754 0.005934 BFGS: 9955 09:14:09 -123.220870 0.003655 BFGS: 9956 09:14:09 -123.223097 0.008738 BFGS: 9957 09:14:10 -123.220879 0.002080 BFGS: 9958 09:14:10 -123.220856 0.001722 BFGS: 9959 09:14:11 -123.223186 0.008042 BFGS: 9960 09:14:11 -123.220855 0.001802 BFGS: 9961 09:14:12 -123.220854 0.001856 BFGS: 9962 09:14:13 -123.223191 0.007922 BFGS: 9963 09:14:13 -123.223237 0.007138 BFGS: 9964 09:14:14 -123.226754 0.005931 BFGS: 9965 09:14:15 -123.220870 0.003653 BFGS: 9966 09:14:15 -123.223097 0.008737 BFGS: 9967 09:14:15 -123.220879 0.002078 BFGS: 9968 09:14:16 -123.220856 0.001722 BFGS: 9969 09:14:17 -123.223186 0.008041 BFGS: 9970 09:14:17 -123.220855 0.001801 BFGS: 9971 09:14:18 -123.220854 0.001856 BFGS: 9972 09:14:18 -123.223191 0.007921 BFGS: 9973 09:14:18 -123.223237 0.007138 BFGS: 9974 09:14:19 -123.226754 0.005928 BFGS: 9975 09:14:20 -123.220870 0.003651 BFGS: 9976 09:14:20 -123.223097 0.008736 BFGS: 9977 09:14:21 -123.220879 0.002077 BFGS: 9978 09:14:21 -123.220856 0.001722 BFGS: 9979 09:14:22 -123.223186 0.008039 BFGS: 9980 09:14:22 -123.220855 0.001801 BFGS: 9981 09:14:23 -123.220854 0.001856 BFGS: 9982 09:14:23 -123.223191 0.007921 BFGS: 9983 09:14:24 -123.223237 0.007138 BFGS: 9984 09:14:25 -123.226754 0.005927 BFGS: 9985 09:14:25 -123.220870 0.003650 BFGS: 9986 09:14:26 -123.223097 0.008735 BFGS: 9987 09:14:27 -123.220879 0.002077 BFGS: 9988 09:14:27 -123.220856 0.001722 BFGS: 9989 09:14:28 -123.223186 0.008038 BFGS: 9990 09:14:28 -123.220855 0.001801 BFGS: 9991 09:14:29 -123.220854 0.001856 BFGS: 9992 09:14:29 -123.223191 0.007919 BFGS: 9993 09:14:30 -123.223237 0.007138 BFGS: 9994 09:14:30 -123.226754 0.005927 BFGS: 9995 09:14:31 -123.220870 0.003649 BFGS: 9996 09:14:32 -123.223097 0.008734 BFGS: 9997 09:14:32 -123.220879 0.002076 BFGS: 9998 09:14:32 -123.220856 0.001722 BFGS: 9999 09:14:33 -123.223186 0.008037 BFGS: 10000 09:14:33 -123.220855 0.001801 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002015502218651623 eV/Angstrom Maximum stress component: 0.00011486682275702052 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 = [[0.26137579 0.49425314 0.75019929] [0.73862421 0.99425314 0.74980071] [0.73862421 0.50574686 0.24980071] [0.26137579 0.00574686 0.25019929] [0.29664964 0.52303764 0.12726136] [0.70335036 0.02303764 0.37273864] [0.70335036 0.47696236 0.87273864] [0.29664964 0.97696236 0.62726136] [0.05640631 0.72075649 0.59476958] [0.94359369 0.22075649 0.90523042] [0.94359369 0.27924351 0.40523042] [0.05640631 0.77924351 0.09476958] [0.43453017 0.78025652 0.16473779] [0.56546983 0.28025652 0.33526221] [0.56546983 0.21974348 0.83526221] [0.43453017 0.71974348 0.66473779] [0.77029664 0.56597094 0.64996328] [0.22970336 0.06597094 0.85003672] [0.22970336 0.43402906 0.35003672] [0.77029664 0.93402906 0.14996328] [0.25694337 0.65915164 0.93845895] [0.74305663 0.15915164 0.56154105] [0.74305663 0.34084836 0.06154105] [0.25694337 0.84084836 0.43845895] [0.65658786 0.84469202 0.70110323] [0.34341214 0.34469202 0.79889677] [0.34341214 0.15530798 0.29889677] [0.65658786 0.65530798 0.20110323] [0.86852686 0.62605782 0.95366906] [0.13147314 0.12605782 0.54633094] [0.13147314 0.37394218 0.04633094] [0.86852686 0.87394218 0.45366906]] cellpar = Cell([[10.656797953706608, 1.2711458653746188e-18, 0.24339944082567416], [3.176870295985212e-18, 5.716178015080077, 2.263093534848205e-17], [-5.111718909398271, 1.1049465505605045e-17, 2.6461608347560053]]) forces = [[ 1.16168089e-04 -9.99727446e-05 -9.94429567e-05] [-1.16168089e-04 -9.99727446e-05 9.94429567e-05] [-1.16168089e-04 9.99727446e-05 9.94429567e-05] [ 1.16168089e-04 9.99727446e-05 -9.94429567e-05] [ 4.28900662e-04 8.45236463e-05 3.35954457e-04] [-4.28900662e-04 8.45236463e-05 -3.35954457e-04] [-4.28900662e-04 -8.45236463e-05 -3.35954457e-04] [ 4.28900662e-04 -8.45236463e-05 3.35954457e-04] [ 1.49748753e-04 -6.79369544e-05 8.49585781e-05] [-1.49748753e-04 -6.79369544e-05 -8.49585781e-05] [-1.49748753e-04 6.79369544e-05 -8.49585781e-05] [ 1.49748753e-04 6.79369544e-05 8.49585781e-05] [ 6.05142735e-04 -2.01550222e-03 -1.23297511e-04] [-6.05142735e-04 -2.01550222e-03 1.23297511e-04] [-6.05142735e-04 2.01550222e-03 1.23297511e-04] [ 6.05142735e-04 2.01550222e-03 -1.23297511e-04] [-8.65946875e-06 -6.61579709e-05 -4.07914558e-05] [ 8.65946875e-06 -6.61579709e-05 4.07914558e-05] [ 8.65946875e-06 6.61579709e-05 4.07914558e-05] [-8.65946875e-06 6.61579709e-05 -4.07914558e-05] [ 7.04989470e-04 -2.47935243e-04 8.82434850e-04] [-7.04989470e-04 -2.47935243e-04 -8.82434850e-04] [-7.04989470e-04 2.47935243e-04 -8.82434850e-04] [ 7.04989470e-04 2.47935243e-04 8.82434850e-04] [-1.96561462e-04 5.74366205e-05 9.67384676e-04] [ 1.96561462e-04 5.74366205e-05 -9.67384676e-04] [ 1.96561462e-04 -5.74366205e-05 -9.67384676e-04] [-1.96561462e-04 -5.74366205e-05 9.67384676e-04] [-4.50502985e-05 -2.40114797e-04 -4.78325999e-05] [ 4.50502985e-05 -2.40114797e-04 4.78325999e-05] [ 4.50502985e-05 2.40114797e-04 4.78325999e-05] [-4.50502985e-05 2.40114797e-04 -4.78325999e-05]] stress = [-5.73612311e-05 3.95843568e-05 -1.14866823e-04 -1.10822571e-20 -5.33186296e-05 -5.12301022e-21] energy per atom = -3.815796864306698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0