element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_e_g Parameter names: ['a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9501', '0.60263894', '0.15454126', '0.37577381'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.60263894 0. 0.5 ] [0. 0.15454126 0.37577381]] spacegroup = 204 cell = [[8.9501, 0, 0], [0, 8.9501, 0], [0, 0, 8.9501]] ========================================= Step Time Energy fmax BFGS: 0 09:48:26 -82.874014 8.520815 BFGS: 1 09:48:27 -92.218258 3.597739 BFGS: 2 09:48:27 -94.674520 0.713384 BFGS: 3 09:48:28 -94.827051 0.612134 BFGS: 4 09:48:29 -95.739898 0.759932 BFGS: 5 09:48:29 -96.398461 0.760786 BFGS: 6 09:48:29 -96.950778 1.317261 BFGS: 7 09:48:30 -97.559284 1.946667 BFGS: 8 09:48:30 -98.582190 1.869062 BFGS: 9 09:48:31 -99.554971 1.667492 BFGS: 10 09:48:31 -100.358654 1.381798 BFGS: 11 09:48:32 -100.987825 1.018881 BFGS: 12 09:48:32 -101.434336 0.620043 BFGS: 13 09:48:33 -101.696906 0.508108 BFGS: 14 09:48:33 -101.752761 0.449684 BFGS: 15 09:48:33 -101.767604 0.438433 BFGS: 16 09:48:34 -101.806327 0.407630 BFGS: 17 09:48:34 -101.841902 0.546778 BFGS: 18 09:48:35 -101.891507 0.676065 BFGS: 19 09:48:35 -101.943601 0.753572 BFGS: 20 09:48:36 -101.997642 0.804678 BFGS: 21 09:48:36 -102.053052 0.839764 BFGS: 22 09:48:37 -102.111280 0.866095 BFGS: 23 09:48:37 -102.180050 0.813017 BFGS: 24 09:48:38 -102.240150 0.808672 BFGS: 25 09:48:38 -102.299460 0.809251 BFGS: 26 09:48:39 -102.358467 0.809316 BFGS: 27 09:48:39 -102.417185 0.807616 BFGS: 28 09:48:40 -102.475538 0.804013 BFGS: 29 09:48:40 -102.533443 0.798702 BFGS: 30 09:48:40 -102.590824 0.791960 BFGS: 31 09:48:41 -102.647618 0.784065 BFGS: 32 09:48:41 -102.703775 0.775259 BFGS: 33 09:48:42 -102.759257 0.765752 BFGS: 34 09:48:42 -102.814033 0.755713 BFGS: 35 09:48:43 -102.868081 0.745281 BFGS: 36 09:48:43 -102.921388 0.734565 BFGS: 37 09:48:44 -102.973942 0.723655 BFGS: 38 09:48:44 -103.025737 0.712621 BFGS: 39 09:48:44 -103.076772 0.701517 BFGS: 40 09:48:45 -103.127047 0.690388 BFGS: 41 09:48:45 -103.176562 0.679268 BFGS: 42 09:48:46 -103.225323 0.668185 BFGS: 43 09:48:46 -103.273334 0.657161 BFGS: 44 09:48:47 -103.320600 0.646211 BFGS: 45 09:48:47 -103.367128 0.635349 BFGS: 46 09:48:48 -103.412926 0.624585 BFGS: 47 09:48:48 -103.458001 0.613927 BFGS: 48 09:48:48 -103.502360 0.603382 BFGS: 49 09:48:49 -103.546012 0.592953 BFGS: 50 09:48:49 -103.588965 0.582644 BFGS: 51 09:48:50 -103.631227 0.572458 BFGS: 52 09:48:50 -103.672806 0.562396 BFGS: 53 09:48:51 -103.713712 0.552460 BFGS: 54 09:48:51 -103.753952 0.542651 BFGS: 55 09:48:52 -103.793535 0.532967 BFGS: 56 09:48:52 -103.832470 0.523411 BFGS: 57 09:48:53 -103.870763 0.513981 BFGS: 58 09:48:53 -103.908425 0.504677 BFGS: 59 09:48:53 -103.945463 0.495498 BFGS: 60 09:48:54 -103.981886 0.486444 BFGS: 61 09:48:54 -104.017701 0.477514 BFGS: 62 09:48:55 -104.052916 0.468708 BFGS: 63 09:48:55 -104.087541 0.460023 BFGS: 64 09:48:55 -104.121581 0.451460 BFGS: 65 09:48:56 -104.155047 0.443018 BFGS: 66 09:48:56 -104.187944 0.434694 BFGS: 67 09:48:57 -104.220281 0.426488 BFGS: 68 09:48:57 -104.252066 0.418400 BFGS: 69 09:48:57 -104.283305 0.410427 BFGS: 70 09:48:58 -104.314007 0.402569 BFGS: 71 09:48:58 -104.344179 0.394825 BFGS: 72 09:48:58 -104.373828 0.387194 BFGS: 73 09:48:59 -104.402961 0.379673 BFGS: 74 09:48:59 -104.431586 0.372263 BFGS: 75 09:49:00 -104.459710 0.364962 BFGS: 76 09:49:00 -104.487339 0.357769 BFGS: 77 09:49:00 -104.514481 0.350683 BFGS: 78 09:49:01 -104.541142 0.343702 BFGS: 79 09:49:01 -104.567329 0.336826 BFGS: 80 09:49:02 -104.593049 0.330054 BFGS: 81 09:49:02 -104.618308 0.323383 BFGS: 82 09:49:03 -104.643113 0.316814 BFGS: 83 09:49:03 -104.667471 0.310344 BFGS: 84 09:49:03 -104.691257 0.303949 BFGS: 85 09:49:04 -104.714739 0.297699 BFGS: 86 09:49:04 -104.737793 0.291535 BFGS: 87 09:49:05 -104.760423 0.285458 BFGS: 88 09:49:05 -104.782638 0.279472 BFGS: 89 09:49:05 -104.804442 0.273578 BFGS: 90 09:49:06 -104.825841 0.267776 BFGS: 91 09:49:06 -104.846842 0.262065 BFGS: 92 09:49:06 -104.867450 0.256444 BFGS: 93 09:49:07 -104.887671 0.250913 BFGS: 94 09:49:07 -104.907510 0.245469 BFGS: 95 09:49:08 -104.926974 0.240113 BFGS: 96 09:49:08 -104.946067 0.234843 BFGS: 97 09:49:08 -104.964796 0.229658 BFGS: 98 09:49:09 -104.983165 0.224557 BFGS: 99 09:49:09 -105.001180 0.219539 BFGS: 100 09:49:10 -105.018847 0.214603 BFGS: 101 09:49:10 -105.036170 0.209748 BFGS: 102 09:49:10 -105.053154 0.204973 BFGS: 103 09:49:11 -105.069805 0.200277 BFGS: 104 09:49:11 -105.086127 0.195659 BFGS: 105 09:49:11 -105.102127 0.191118 BFGS: 106 09:49:12 -105.117807 0.186653 BFGS: 107 09:49:12 -105.133174 0.182264 BFGS: 108 09:49:13 -105.148232 0.177948 BFGS: 109 09:49:13 -105.162986 0.173706 BFGS: 110 09:49:13 -105.177440 0.169536 BFGS: 111 09:49:14 -105.191599 0.165438 BFGS: 112 09:49:14 -105.205467 0.161411 BFGS: 113 09:49:14 -105.219050 0.157453 BFGS: 114 09:49:15 -105.232351 0.153564 BFGS: 115 09:49:15 -105.245374 0.149742 BFGS: 116 09:49:16 -105.258125 0.145988 BFGS: 117 09:49:16 -105.270607 0.142300 BFGS: 118 09:49:17 -105.282824 0.138677 BFGS: 119 09:49:17 -105.294781 0.135118 BFGS: 120 09:49:17 -105.306481 0.131623 BFGS: 121 09:49:18 -105.317930 0.128190 BFGS: 122 09:49:18 -105.329129 0.124820 BFGS: 123 09:49:18 -105.340084 0.121510 BFGS: 124 09:49:19 -105.350799 0.118260 BFGS: 125 09:49:19 -105.361277 0.115069 BFGS: 126 09:49:20 -105.371521 0.111937 BFGS: 127 09:49:20 -105.381537 0.108862 BFGS: 128 09:49:20 -105.391326 0.105844 BFGS: 129 09:49:21 -105.400893 0.102881 BFGS: 130 09:49:21 -105.410242 0.099973 BFGS: 131 09:49:22 -105.419376 0.097119 BFGS: 132 09:49:22 -105.428298 0.094318 BFGS: 133 09:49:22 -105.437011 0.091569 BFGS: 134 09:49:23 -105.445520 0.088872 BFGS: 135 09:49:23 -105.453827 0.086224 BFGS: 136 09:49:24 -105.461936 0.083625 BFGS: 137 09:49:24 -105.469849 0.081074 BFGS: 138 09:49:25 -105.477570 0.078570 BFGS: 139 09:49:25 -105.485102 0.076112 BFGS: 140 09:49:25 -105.492449 0.073698 BFGS: 141 09:49:26 -105.499612 0.071326 BFGS: 142 09:49:26 -105.506595 0.068995 BFGS: 143 09:49:26 -105.513401 0.066704 BFGS: 144 09:49:27 -105.520032 0.064450 BFGS: 145 09:49:27 -105.526492 0.062229 BFGS: 146 09:49:28 -105.532783 0.060040 BFGS: 147 09:49:28 -105.538907 0.057879 BFGS: 148 09:49:29 -105.544867 0.055739 BFGS: 149 09:49:29 -105.550666 0.053614 BFGS: 150 09:49:30 -105.556305 0.051495 BFGS: 151 09:49:30 -105.561787 0.049368 BFGS: 152 09:49:30 -105.567114 0.047211 BFGS: 153 09:49:31 -105.572287 0.044987 BFGS: 154 09:49:31 -105.577306 0.042626 BFGS: 155 09:49:32 -105.577582 0.051853 BFGS: 156 09:49:32 -105.582420 0.044636 BFGS: 157 09:49:32 -105.587074 0.036545 BFGS: 158 09:49:33 -105.590431 0.030175 BFGS: 159 09:49:33 -105.594159 0.027301 BFGS: 160 09:49:33 -105.597670 0.049636 BFGS: 161 09:49:34 -105.601015 0.068090 BFGS: 162 09:49:34 -105.604225 0.082561 BFGS: 163 09:49:35 -105.607318 0.093573 BFGS: 164 09:49:35 -105.610307 0.101553 BFGS: 165 09:49:35 -105.613200 0.106861 BFGS: 166 09:49:36 -105.616003 0.109813 BFGS: 167 09:49:36 -105.618719 0.110693 BFGS: 168 09:49:37 -105.621352 0.109773 BFGS: 169 09:49:37 -105.623904 0.107310 BFGS: 170 09:49:37 -105.626378 0.103556 BFGS: 171 09:49:38 -105.628776 0.098750 BFGS: 172 09:49:39 -105.631101 0.093121 BFGS: 173 09:49:39 -105.633354 0.086879 BFGS: 174 09:49:39 -105.635538 0.080209 BFGS: 175 09:49:40 -105.637656 0.073276 BFGS: 176 09:49:40 -105.639710 0.066214 BFGS: 177 09:49:41 -105.641702 0.059137 BFGS: 178 09:49:41 -105.643636 0.052134 BFGS: 179 09:49:42 -105.645513 0.045272 BFGS: 180 09:49:42 -105.647336 0.038606 BFGS: 181 09:49:42 -105.649107 0.032172 BFGS: 182 09:49:43 -105.650827 0.028969 BFGS: 183 09:49:43 -105.652499 0.026322 BFGS: 184 09:49:44 -105.654123 0.023872 BFGS: 185 09:49:44 -105.655701 0.021645 BFGS: 186 09:49:44 -105.657234 0.019667 BFGS: 187 09:49:45 -105.658697 0.017967 BFGS: 188 09:49:45 -105.660092 0.016570 BFGS: 189 09:49:46 -105.661449 0.015507 BFGS: 190 09:49:46 -105.662766 0.014744 BFGS: 191 09:49:46 -105.664043 0.017147 BFGS: 192 09:49:47 -105.665278 0.020327 BFGS: 193 09:49:47 -105.666469 0.023271 BFGS: 194 09:49:47 -105.667616 0.025967 BFGS: 195 09:49:48 -105.668716 0.028405 BFGS: 196 09:49:48 -105.669768 0.030574 BFGS: 197 09:49:49 -105.670769 0.032462 BFGS: 198 09:49:49 -105.671717 0.034057 BFGS: 199 09:49:49 -105.672609 0.035346 BFGS: 200 09:49:50 -105.673443 0.036310 BFGS: 201 09:49:50 -105.674216 0.036928 BFGS: 202 09:49:51 -105.674924 0.037171 BFGS: 203 09:49:51 -105.675565 0.036999 BFGS: 204 09:49:51 -105.676134 0.036359 BFGS: 205 09:49:52 -105.676627 0.035170 BFGS: 206 09:49:52 -105.677041 0.033318 BFGS: 207 09:49:53 -105.677371 0.030614 BFGS: 208 09:49:53 -105.677612 0.026732 BFGS: 209 09:49:53 -105.677761 0.020993 BFGS: 210 09:49:54 -105.677812 0.012377 BFGS: 211 09:49:54 -105.677816 0.008611 BFGS: 212 09:49:54 -105.677822 0.001465 BFGS: 213 09:49:55 -105.677823 0.000794 BFGS: 214 09:49:55 -105.677827 0.003451 BFGS: 215 09:49:56 -105.677830 0.004860 BFGS: 216 09:49:56 -105.677840 0.007573 BFGS: 217 09:49:56 -105.677840 0.008639 BFGS: 218 09:49:57 -105.677854 0.003980 BFGS: 219 09:49:57 -105.677853 0.001662 BFGS: 220 09:49:57 -105.677855 0.001089 BFGS: 221 09:49:58 -105.677853 0.001714 BFGS: 222 09:49:58 -105.677856 0.001131 BFGS: 223 09:49:58 -105.677842 0.003850 BFGS: 224 09:49:59 -105.677851 0.000865 BFGS: 225 09:49:59 -105.677842 0.003317 BFGS: 226 09:50:00 -105.677855 0.001031 BFGS: 227 09:50:00 -105.677826 0.004548 BFGS: 228 09:50:00 -105.677848 0.000998 BFGS: 229 09:50:01 -105.677834 0.003312 BFGS: 230 09:50:01 -105.677855 0.001017 BFGS: 231 09:50:01 -105.677815 0.004040 BFGS: 232 09:50:02 -105.677846 0.000889 BFGS: 233 09:50:02 -105.677830 0.002767 BFGS: 234 09:50:03 -105.677855 0.001044 BFGS: 235 09:50:03 -105.677808 0.003229 BFGS: 236 09:50:04 -105.677844 0.001037 BFGS: 237 09:50:04 -105.677827 0.002137 BFGS: 238 09:50:04 -105.677855 0.001088 BFGS: 239 09:50:05 -105.677805 0.002467 BFGS: 240 09:50:05 -105.677844 0.001145 BFGS: 241 09:50:05 -105.677826 0.001586 BFGS: 242 09:50:06 -105.677855 0.001133 BFGS: 243 09:50:06 -105.677803 0.001851 BFGS: 244 09:50:07 -105.677843 0.001219 BFGS: 245 09:50:07 -105.677825 0.001494 BFGS: 246 09:50:07 -105.677854 0.001173 BFGS: 247 09:50:08 -105.677801 0.001549 BFGS: 248 09:50:08 -105.677843 0.001269 BFGS: 249 09:50:08 -105.677824 0.001669 BFGS: 250 09:50:09 -105.677854 0.001205 BFGS: 251 09:50:09 -105.677801 0.001738 BFGS: 252 09:50:10 -105.677843 0.001303 BFGS: 253 09:50:10 -105.677824 0.001795 BFGS: 254 09:50:10 -105.677854 0.001229 BFGS: 255 09:50:11 -105.677801 0.001874 BFGS: 256 09:50:11 -105.677843 0.001327 BFGS: 257 09:50:12 -105.677824 0.001887 BFGS: 258 09:50:12 -105.677854 0.001247 BFGS: 259 09:50:12 -105.677800 0.001971 BFGS: 260 09:50:13 -105.677843 0.001344 BFGS: 261 09:50:13 -105.677824 0.001952 BFGS: 262 09:50:14 -105.677854 0.001261 BFGS: 263 09:50:14 -105.677800 0.002041 BFGS: 264 09:50:15 -105.677843 0.001356 BFGS: 265 09:50:15 -105.677824 0.002000 BFGS: 266 09:50:15 -105.677854 0.001270 BFGS: 267 09:50:16 -105.677800 0.002091 BFGS: 268 09:50:16 -105.677843 0.001364 BFGS: 269 09:50:16 -105.677824 0.002034 BFGS: 270 09:50:17 -105.677854 0.001277 BFGS: 271 09:50:17 -105.677800 0.002127 BFGS: 272 09:50:18 -105.677843 0.001370 BFGS: 273 09:50:18 -105.677824 0.002059 BFGS: 274 09:50:18 -105.677854 0.001282 BFGS: 275 09:50:19 -105.677800 0.002153 BFGS: 276 09:50:19 -105.677843 0.001374 BFGS: 277 09:50:20 -105.677824 0.002076 BFGS: 278 09:50:20 -105.677854 0.001286 BFGS: 279 09:50:20 -105.677800 0.002172 BFGS: 280 09:50:21 -105.677843 0.001377 BFGS: 281 09:50:21 -105.677824 0.002089 BFGS: 282 09:50:22 -105.677854 0.001289 BFGS: 283 09:50:22 -105.677800 0.002186 BFGS: 284 09:50:22 -105.677843 0.001380 BFGS: 285 09:50:23 -105.677824 0.002098 BFGS: 286 09:50:23 -105.677854 0.001291 BFGS: 287 09:50:24 -105.677800 0.002196 BFGS: 288 09:50:24 -105.677843 0.001381 BFGS: 289 09:50:24 -105.677824 0.002105 BFGS: 290 09:50:25 -105.677854 0.001292 BFGS: 291 09:50:25 -105.677800 0.002203 BFGS: 292 09:50:25 -105.677843 0.001382 BFGS: 293 09:50:26 -105.677824 0.002110 BFGS: 294 09:50:26 -105.677854 0.001293 BFGS: 295 09:50:26 -105.677800 0.002208 BFGS: 296 09:50:27 -105.677843 0.001383 BFGS: 297 09:50:27 -105.677824 0.002113 BFGS: 298 09:50:28 -105.677854 0.001294 BFGS: 299 09:50:28 -105.677800 0.002212 BFGS: 300 09:50:28 -105.677843 0.001384 BFGS: 301 09:50:29 -105.677824 0.002116 BFGS: 302 09:50:29 -105.677854 0.001294 BFGS: 303 09:50:30 -105.677800 0.002214 BFGS: 304 09:50:30 -105.677843 0.001384 BFGS: 305 09:50:31 -105.677824 0.002117 BFGS: 306 09:50:31 -105.677854 0.001295 BFGS: 307 09:50:31 -105.677800 0.002216 BFGS: 308 09:50:32 -105.677843 0.001385 BFGS: 309 09:50:32 -105.677824 0.002119 BFGS: 310 09:50:33 -105.677854 0.001295 BFGS: 311 09:50:33 -105.677800 0.002218 BFGS: 312 09:50:34 -105.677843 0.001385 BFGS: 313 09:50:34 -105.677824 0.002119 BFGS: 314 09:50:35 -105.677854 0.001295 BFGS: 315 09:50:35 -105.677800 0.002219 BFGS: 316 09:50:35 -105.677843 0.001385 BFGS: 317 09:50:36 -105.677824 0.002120 BFGS: 318 09:50:36 -105.677854 0.001295 BFGS: 319 09:50:37 -105.677800 0.002220 BFGS: 320 09:50:37 -105.677843 0.001385 BFGS: 321 09:50:37 -105.677824 0.002121 BFGS: 322 09:50:38 -105.677854 0.001295 BFGS: 323 09:50:38 -105.677800 0.002220 BFGS: 324 09:50:39 -105.677843 0.001385 BFGS: 325 09:50:39 -105.677824 0.002121 BFGS: 326 09:50:39 -105.677854 0.001295 BFGS: 327 09:50:40 -105.677800 0.002221 BFGS: 328 09:50:40 -105.677843 0.001385 BFGS: 329 09:50:40 -105.677824 0.002121 BFGS: 330 09:50:41 -105.677854 0.001295 BFGS: 331 09:50:41 -105.677800 0.002221 BFGS: 332 09:50:42 -105.677843 0.001385 BFGS: 333 09:50:42 -105.677824 0.002121 BFGS: 334 09:50:42 -105.677854 0.001296 BFGS: 335 09:50:43 -105.677800 0.002221 BFGS: 336 09:50:43 -105.677843 0.001385 BFGS: 337 09:50:44 -105.677824 0.002121 BFGS: 338 09:50:44 -105.677854 0.001296 BFGS: 339 09:50:45 -105.677800 0.002221 BFGS: 340 09:50:45 -105.677843 0.001385 BFGS: 341 09:50:46 -105.677824 0.002121 BFGS: 342 09:50:46 -105.677854 0.001296 BFGS: 343 09:50:47 -105.677800 0.002222 BFGS: 344 09:50:47 -105.677843 0.001385 BFGS: 345 09:50:47 -105.677824 0.002121 BFGS: 346 09:50:48 -105.677854 0.001296 BFGS: 347 09:50:48 -105.677800 0.002222 BFGS: 348 09:50:49 -105.677843 0.001385 BFGS: 349 09:50:49 -105.677824 0.002121 BFGS: 350 09:50:49 -105.677854 0.001296 BFGS: 351 09:50:50 -105.677800 0.002222 BFGS: 352 09:50:50 -105.677843 0.001385 BFGS: 353 09:50:51 -105.677824 0.002121 BFGS: 354 09:50:51 -105.677854 0.001296 BFGS: 355 09:50:51 -105.677800 0.002222 BFGS: 356 09:50:52 -105.677843 0.001385 BFGS: 357 09:50:52 -105.677824 0.002121 BFGS: 358 09:50:53 -105.677854 0.001296 BFGS: 359 09:50:53 -105.677800 0.002222 BFGS: 360 09:50:54 -105.677843 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-105.677800 0.002268 BFGS: 9844 10:45:14 -105.677843 0.001379 BFGS: 9845 10:45:15 -105.677824 0.002082 BFGS: 9846 10:45:15 -105.677854 0.001302 BFGS: 9847 10:45:15 -105.677800 0.002268 BFGS: 9848 10:45:15 -105.677843 0.001379 BFGS: 9849 10:45:16 -105.677824 0.002082 BFGS: 9850 10:45:16 -105.677854 0.001302 BFGS: 9851 10:45:16 -105.677800 0.002268 BFGS: 9852 10:45:17 -105.677843 0.001379 BFGS: 9853 10:45:17 -105.677824 0.002082 BFGS: 9854 10:45:17 -105.677854 0.001302 BFGS: 9855 10:45:18 -105.677800 0.002268 BFGS: 9856 10:45:18 -105.677843 0.001379 BFGS: 9857 10:45:18 -105.677824 0.002082 BFGS: 9858 10:45:18 -105.677854 0.001302 BFGS: 9859 10:45:19 -105.677800 0.002268 BFGS: 9860 10:45:19 -105.677843 0.001379 BFGS: 9861 10:45:19 -105.677824 0.002082 BFGS: 9862 10:45:19 -105.677854 0.001302 BFGS: 9863 10:45:20 -105.677800 0.002268 BFGS: 9864 10:45:20 -105.677843 0.001379 BFGS: 9865 10:45:20 -105.677824 0.002082 BFGS: 9866 10:45:21 -105.677854 0.001302 BFGS: 9867 10:45:21 -105.677800 0.002268 BFGS: 9868 10:45:21 -105.677843 0.001379 BFGS: 9869 10:45:21 -105.677824 0.002082 BFGS: 9870 10:45:22 -105.677854 0.001302 BFGS: 9871 10:45:22 -105.677800 0.002268 BFGS: 9872 10:45:22 -105.677843 0.001379 BFGS: 9873 10:45:22 -105.677824 0.002082 BFGS: 9874 10:45:23 -105.677854 0.001302 BFGS: 9875 10:45:23 -105.677800 0.002268 BFGS: 9876 10:45:23 -105.677843 0.001379 BFGS: 9877 10:45:24 -105.677824 0.002082 BFGS: 9878 10:45:24 -105.677854 0.001302 BFGS: 9879 10:45:24 -105.677800 0.002268 BFGS: 9880 10:45:24 -105.677843 0.001379 BFGS: 9881 10:45:25 -105.677824 0.002082 BFGS: 9882 10:45:25 -105.677854 0.001302 BFGS: 9883 10:45:25 -105.677800 0.002268 BFGS: 9884 10:45:26 -105.677843 0.001379 BFGS: 9885 10:45:26 -105.677824 0.002082 BFGS: 9886 10:45:26 -105.677854 0.001302 BFGS: 9887 10:45:26 -105.677800 0.002268 BFGS: 9888 10:45:27 -105.677843 0.001379 BFGS: 9889 10:45:27 -105.677824 0.002082 BFGS: 9890 10:45:27 -105.677854 0.001302 BFGS: 9891 10:45:27 -105.677800 0.002268 BFGS: 9892 10:45:28 -105.677843 0.001379 BFGS: 9893 10:45:28 -105.677824 0.002082 BFGS: 9894 10:45:28 -105.677854 0.001302 BFGS: 9895 10:45:29 -105.677800 0.002268 BFGS: 9896 10:45:29 -105.677843 0.001379 BFGS: 9897 10:45:29 -105.677824 0.002082 BFGS: 9898 10:45:29 -105.677854 0.001302 BFGS: 9899 10:45:30 -105.677800 0.002268 BFGS: 9900 10:45:30 -105.677843 0.001379 BFGS: 9901 10:45:30 -105.677824 0.002082 BFGS: 9902 10:45:31 -105.677854 0.001302 BFGS: 9903 10:45:31 -105.677800 0.002268 BFGS: 9904 10:45:31 -105.677843 0.001379 BFGS: 9905 10:45:31 -105.677824 0.002082 BFGS: 9906 10:45:32 -105.677854 0.001302 BFGS: 9907 10:45:32 -105.677800 0.002268 BFGS: 9908 10:45:32 -105.677843 0.001379 BFGS: 9909 10:45:33 -105.677824 0.002082 BFGS: 9910 10:45:33 -105.677854 0.001302 BFGS: 9911 10:45:33 -105.677800 0.002268 BFGS: 9912 10:45:33 -105.677843 0.001379 BFGS: 9913 10:45:34 -105.677824 0.002082 BFGS: 9914 10:45:34 -105.677854 0.001302 BFGS: 9915 10:45:34 -105.677800 0.002268 BFGS: 9916 10:45:34 -105.677843 0.001379 BFGS: 9917 10:45:35 -105.677824 0.002082 BFGS: 9918 10:45:35 -105.677854 0.001302 BFGS: 9919 10:45:35 -105.677800 0.002268 BFGS: 9920 10:45:35 -105.677843 0.001379 BFGS: 9921 10:45:36 -105.677824 0.002082 BFGS: 9922 10:45:36 -105.677854 0.001302 BFGS: 9923 10:45:36 -105.677800 0.002268 BFGS: 9924 10:45:36 -105.677843 0.001379 BFGS: 9925 10:45:37 -105.677824 0.002082 BFGS: 9926 10:45:37 -105.677854 0.001302 BFGS: 9927 10:45:37 -105.677800 0.002268 BFGS: 9928 10:45:37 -105.677843 0.001379 BFGS: 9929 10:45:38 -105.677824 0.002082 BFGS: 9930 10:45:38 -105.677854 0.001302 BFGS: 9931 10:45:38 -105.677800 0.002268 BFGS: 9932 10:45:39 -105.677843 0.001379 BFGS: 9933 10:45:39 -105.677824 0.002082 BFGS: 9934 10:45:39 -105.677854 0.001302 BFGS: 9935 10:45:39 -105.677800 0.002269 BFGS: 9936 10:45:40 -105.677843 0.001379 BFGS: 9937 10:45:40 -105.677824 0.002082 BFGS: 9938 10:45:40 -105.677854 0.001302 BFGS: 9939 10:45:40 -105.677800 0.002269 BFGS: 9940 10:45:41 -105.677843 0.001379 BFGS: 9941 10:45:41 -105.677824 0.002082 BFGS: 9942 10:45:41 -105.677854 0.001302 BFGS: 9943 10:45:41 -105.677800 0.002269 BFGS: 9944 10:45:42 -105.677843 0.001379 BFGS: 9945 10:45:42 -105.677824 0.002082 BFGS: 9946 10:45:42 -105.677854 0.001302 BFGS: 9947 10:45:42 -105.677800 0.002269 BFGS: 9948 10:45:43 -105.677843 0.001379 BFGS: 9949 10:45:43 -105.677824 0.002082 BFGS: 9950 10:45:43 -105.677854 0.001302 BFGS: 9951 10:45:43 -105.677800 0.002269 BFGS: 9952 10:45:43 -105.677843 0.001379 BFGS: 9953 10:45:44 -105.677824 0.002082 BFGS: 9954 10:45:44 -105.677854 0.001302 BFGS: 9955 10:45:44 -105.677800 0.002269 BFGS: 9956 10:45:45 -105.677843 0.001379 BFGS: 9957 10:45:45 -105.677824 0.002082 BFGS: 9958 10:45:45 -105.677854 0.001302 BFGS: 9959 10:45:45 -105.677800 0.002269 BFGS: 9960 10:45:46 -105.677843 0.001379 BFGS: 9961 10:45:46 -105.677824 0.002082 BFGS: 9962 10:45:46 -105.677854 0.001302 BFGS: 9963 10:45:46 -105.677800 0.002269 BFGS: 9964 10:45:47 -105.677843 0.001379 BFGS: 9965 10:45:47 -105.677824 0.002082 BFGS: 9966 10:45:47 -105.677854 0.001302 BFGS: 9967 10:45:47 -105.677800 0.002269 BFGS: 9968 10:45:48 -105.677843 0.001379 BFGS: 9969 10:45:48 -105.677824 0.002082 BFGS: 9970 10:45:48 -105.677854 0.001302 BFGS: 9971 10:45:48 -105.677800 0.002269 BFGS: 9972 10:45:49 -105.677843 0.001379 BFGS: 9973 10:45:49 -105.677824 0.002082 BFGS: 9974 10:45:49 -105.677854 0.001302 BFGS: 9975 10:45:49 -105.677800 0.002269 BFGS: 9976 10:45:50 -105.677843 0.001379 BFGS: 9977 10:45:50 -105.677824 0.002082 BFGS: 9978 10:45:50 -105.677854 0.001302 BFGS: 9979 10:45:50 -105.677800 0.002269 BFGS: 9980 10:45:51 -105.677843 0.001379 BFGS: 9981 10:45:51 -105.677824 0.002082 BFGS: 9982 10:45:51 -105.677854 0.001302 BFGS: 9983 10:45:51 -105.677800 0.002269 BFGS: 9984 10:45:52 -105.677843 0.001379 BFGS: 9985 10:45:52 -105.677824 0.002082 BFGS: 9986 10:45:52 -105.677854 0.001302 BFGS: 9987 10:45:52 -105.677800 0.002269 BFGS: 9988 10:45:53 -105.677843 0.001379 BFGS: 9989 10:45:53 -105.677824 0.002082 BFGS: 9990 10:45:53 -105.677854 0.001302 BFGS: 9991 10:45:54 -105.677800 0.002269 BFGS: 9992 10:45:54 -105.677843 0.001379 BFGS: 9993 10:45:54 -105.677824 0.002082 BFGS: 9994 10:45:54 -105.677854 0.001302 BFGS: 9995 10:45:55 -105.677800 0.002269 BFGS: 9996 10:45:55 -105.677843 0.001379 BFGS: 9997 10:45:55 -105.677824 0.002082 BFGS: 9998 10:45:56 -105.677854 0.001302 BFGS: 9999 10:45:56 -105.677800 0.002269 BFGS: 10000 10:45:56 -105.677843 0.001379 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0010777305738323194 eV/Angstrom Maximum stress component: 4.372111460038291e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.34925064e-01 1.32472482e-32 5.00000000e-01] [3.65074936e-01 2.20025356e-34 5.00000000e-01] [5.00000000e-01 6.34925064e-01 3.25478135e-33] [5.00000000e-01 3.65074936e-01 0.00000000e+00] [9.92367035e-17 5.00000000e-01 6.34925064e-01] [1.98473407e-16 5.00000000e-01 3.65074936e-01] [1.34925064e-01 5.00000000e-01 0.00000000e+00] [8.65074936e-01 5.00000000e-01 7.18766964e-33] [9.92367035e-17 1.34925064e-01 5.00000000e-01] [1.98473407e-16 8.65074936e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.34925064e-01] [5.00000000e-01 2.87535905e-32 8.65074936e-01] [9.92367035e-17 1.94132113e-01 4.02429835e-01] [1.98473407e-16 8.05867887e-01 4.02429835e-01] [9.92367035e-17 1.94132113e-01 5.97570165e-01] [1.98473407e-16 8.05867887e-01 5.97570165e-01] [4.02429835e-01 0.00000000e+00 1.94132113e-01] [4.02429835e-01 2.55607003e-32 8.05867887e-01] [5.97570165e-01 0.00000000e+00 1.94132113e-01] [5.97570165e-01 3.06863161e-32 8.05867887e-01] [1.94132113e-01 4.02429835e-01 0.00000000e+00] [8.05867887e-01 4.02429835e-01 7.18785062e-33] [1.94132113e-01 5.97570165e-01 0.00000000e+00] [8.05867887e-01 5.97570165e-01 7.17746650e-33] [5.00000000e-01 6.94132113e-01 9.02429835e-01] [5.00000000e-01 3.05867887e-01 9.02429835e-01] [5.00000000e-01 6.94132113e-01 9.75701649e-02] [5.00000000e-01 3.05867887e-01 9.75701649e-02] [9.02429835e-01 5.00000000e-01 6.94132113e-01] [9.02429835e-01 5.00000000e-01 3.05867887e-01] [9.75701649e-02 5.00000000e-01 6.94132113e-01] [9.75701649e-02 5.00000000e-01 3.05867887e-01] [6.94132113e-01 9.02429835e-01 5.00000000e-01] [3.05867887e-01 9.02429835e-01 5.00000000e-01] [6.94132113e-01 9.75701649e-02 5.00000000e-01] [3.05867887e-01 9.75701649e-02 5.00000000e-01]] cellpar = Cell([[11.451534758798768, 1.7663586339293356e-37, 3.8921667660317895e-69], [-2.948042154278453e-37, 11.451534758798768, 1.7899460494250105e-48], [1.4767973707893015e-84, -2.523342777174519e-31, 11.451534758798768]]) forces = [[ 1.07773057e-03 1.66236120e-41 3.66300868e-73] [-1.07773057e-03 -1.66236120e-41 -3.66300868e-73] [-2.77447105e-41 1.07773057e-03 1.68455986e-52] [ 2.77447105e-41 -1.07773057e-03 -1.68455986e-52] [ 1.38984836e-88 -2.37477658e-35 1.07773057e-03] [-1.38984836e-88 2.37477658e-35 -1.07773057e-03] [ 1.07773057e-03 7.52805673e-31 3.66300986e-73] [-1.07773057e-03 -1.66236120e-41 -3.66300868e-73] [-2.77447105e-41 1.07773057e-03 3.76402836e-31] [ 2.77447105e-41 -1.07773057e-03 -1.68455986e-52] [ 1.38984836e-88 -2.37477658e-35 1.07773057e-03] [-7.52805673e-31 2.37477658e-35 -1.07773057e-03] [ 8.03298240e-44 -3.12037523e-06 5.01696634e-06] [-8.03298240e-44 3.12037523e-06 5.01696634e-06] [ 8.03298240e-44 -3.12037523e-06 -5.01696634e-06] [-8.03298240e-44 3.12037523e-06 -5.01696634e-06] [ 5.01696634e-06 6.87574664e-38 -3.12037523e-06] [ 5.01696634e-06 -6.87573116e-38 3.12037523e-06] [-5.01696634e-06 6.87573116e-38 -3.12037523e-06] [-5.01696634e-06 -6.87574664e-38 3.12037523e-06] [-3.12037523e-06 5.01696634e-06 7.84183017e-55] [ 3.12037523e-06 5.01696634e-06 7.84183017e-55] [-3.12037523e-06 -5.01696634e-06 -7.84183017e-55] [ 3.12037523e-06 -5.01696634e-06 -7.84183017e-55] [ 8.03298240e-44 -3.12037523e-06 5.01696634e-06] [-8.03298240e-44 3.12037523e-06 5.01696634e-06] [ 8.03298240e-44 -3.12037523e-06 -5.01696634e-06] [-8.03298240e-44 3.12037523e-06 -5.01696634e-06] [ 5.01696634e-06 6.87574664e-38 -3.12037523e-06] [ 5.01696634e-06 -6.87573116e-38 3.12037523e-06] [-5.01696634e-06 6.87573116e-38 -3.12037523e-06] [-5.01696634e-06 -6.87574664e-38 3.12037523e-06] [-3.12037523e-06 5.01696634e-06 7.84183017e-55] [ 3.12037523e-06 5.01696634e-06 7.84183017e-55] [-3.12037523e-06 -5.01696634e-06 -7.84183017e-55] [ 3.12037523e-06 -5.01696634e-06 -7.84183017e-55]] stress = [-4.37211146e-06 -4.37211146e-06 -4.37211146e-06 -3.57719085e-53 -1.10459825e-65 -5.01293180e-34] energy per atom = -2.848473697492761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0