element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP18_59_ef_ab_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4479', '1.0645386', '0.91866591', '0.49474007', '0.23537466', '0.080481522', '0.60211316', '0.19717679', '0.43957423', '0.61616867', '0.90412915', '0.039689374'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0.35211316 0.19717679] [0.65412915 0. 0.03968937] [0. 0. 0.49474007] [0. 0.5 0.08048152] [0. 0. 0.23537466] [0. 0.18957423 0.61616867]] spacegroup = 59 cell = [[5.4479, 0, 0], [0, 5.7995, 0], [0, 0, 5.0048]] ========================================= Step Time Energy fmax BFGS: 0 16:00:58 -62.310077 1.728286 BFGS: 1 16:00:59 -62.373806 1.488515 BFGS: 2 16:00:59 -62.445783 0.563197 BFGS: 3 16:00:59 -62.468277 0.250108 BFGS: 4 16:00:59 -62.478008 0.239186 BFGS: 5 16:00:59 -62.566375 0.369174 BFGS: 6 16:00:59 -62.592528 0.454725 BFGS: 7 16:00:59 -62.645507 0.621657 BFGS: 8 16:00:59 -62.710253 0.731619 BFGS: 9 16:00:59 -62.812685 0.904835 BFGS: 10 16:00:59 -62.935094 0.983497 BFGS: 11 16:00:59 -63.007633 2.625139 BFGS: 12 16:00:59 -63.334603 1.549736 BFGS: 13 16:00:59 -63.547053 3.167313 BFGS: 14 16:00:59 -63.730922 4.793117 BFGS: 15 16:00:59 -63.962015 3.315279 BFGS: 16 16:00:59 -64.160526 4.174385 BFGS: 17 16:00:59 -64.366560 4.609515 BFGS: 18 16:00:59 -64.567230 4.906111 BFGS: 19 16:01:00 -64.771791 4.977442 BFGS: 20 16:01:00 -64.974744 4.677132 BFGS: 21 16:01:00 -65.187140 3.250672 BFGS: 22 16:01:00 -65.589593 6.585666 BFGS: 23 16:01:00 -65.966357 14.237850 BFGS: 24 16:01:00 -66.497804 17.470494 BFGS: 25 16:01:00 -66.864545 6.474422 BFGS: 26 16:01:00 -67.070130 5.301604 BFGS: 27 16:01:00 -67.594445 4.646419 BFGS: 28 16:01:00 -67.835286 4.451094 BFGS: 29 16:01:01 -67.986154 3.617515 BFGS: 30 16:01:01 -68.098166 2.395454 BFGS: 31 16:01:01 -68.185069 2.237750 BFGS: 32 16:01:01 -68.261779 1.566108 BFGS: 33 16:01:01 -68.336627 1.225534 BFGS: 34 16:01:01 -68.426588 1.476780 BFGS: 35 16:01:02 -68.532260 1.809862 BFGS: 36 16:01:02 -68.592846 1.666406 BFGS: 37 16:01:02 -68.619990 1.782119 BFGS: 38 16:01:02 -68.754981 1.970929 BFGS: 39 16:01:02 -68.789807 3.165916 BFGS: 40 16:01:02 -68.675950 4.537289 BFGS: 41 16:01:02 -68.850358 2.072280 BFGS: 42 16:01:02 -68.872407 1.963706 BFGS: 43 16:01:02 -68.926752 1.692819 BFGS: 44 16:01:02 -68.975183 1.487459 BFGS: 45 16:01:02 -69.023759 1.336404 BFGS: 46 16:01:03 -69.074199 1.209594 BFGS: 47 16:01:03 -69.123507 1.265844 BFGS: 48 16:01:03 -69.178985 1.361754 BFGS: 49 16:01:03 -69.238076 1.545877 BFGS: 50 16:01:03 -69.305315 1.602590 BFGS: 51 16:01:03 -69.379976 1.522393 BFGS: 52 16:01:04 -69.459612 1.375606 BFGS: 53 16:01:04 -69.567433 1.036348 BFGS: 54 16:01:04 -69.683009 1.318770 BFGS: 55 16:01:04 -69.812498 1.849739 BFGS: 56 16:01:05 -69.943349 2.383010 BFGS: 57 16:01:05 -70.080893 2.842094 BFGS: 58 16:01:05 -70.219772 2.966321 BFGS: 59 16:01:05 -70.339521 2.609920 BFGS: 60 16:01:06 -70.448678 1.573571 BFGS: 61 16:01:06 -70.491457 1.548252 BFGS: 62 16:01:06 -70.513067 1.033556 BFGS: 63 16:01:06 -70.527029 1.095716 BFGS: 64 16:01:07 -70.550234 1.361588 BFGS: 65 16:01:07 -70.586238 1.292156 BFGS: 66 16:01:07 -70.616867 1.033774 BFGS: 67 16:01:07 -70.646002 0.907179 BFGS: 68 16:01:08 -70.675187 1.085728 BFGS: 69 16:01:08 -70.719925 1.200369 BFGS: 70 16:01:08 -70.750676 1.254586 BFGS: 71 16:01:08 -70.781637 1.271736 BFGS: 72 16:01:09 -70.812154 1.255105 BFGS: 73 16:01:09 -70.841577 1.209115 BFGS: 74 16:01:09 -70.868176 1.108924 BFGS: 75 16:01:09 -70.888547 0.934816 BFGS: 76 16:01:10 -70.902186 0.697532 BFGS: 77 16:01:10 -70.916591 0.683481 BFGS: 78 16:01:10 -70.918020 0.670385 BFGS: 79 16:01:11 -70.911521 0.634455 BFGS: 80 16:01:11 -70.913896 0.593044 BFGS: 81 16:01:11 -70.921835 0.419288 BFGS: 82 16:01:11 -70.926724 0.378360 BFGS: 83 16:01:12 -70.929779 0.335973 BFGS: 84 16:01:12 -70.931849 0.382340 BFGS: 85 16:01:12 -70.935417 0.437345 BFGS: 86 16:01:12 -70.941967 0.490879 BFGS: 87 16:01:13 -70.950500 0.519723 BFGS: 88 16:01:13 -70.960254 0.535582 BFGS: 89 16:01:13 -70.969837 0.556398 BFGS: 90 16:01:14 -70.978868 0.624556 BFGS: 91 16:01:14 -70.987021 0.683190 BFGS: 92 16:01:14 -71.000085 0.737670 BFGS: 93 16:01:14 -71.005091 0.827661 BFGS: 94 16:01:15 -71.008320 0.889254 BFGS: 95 16:01:15 -71.009070 0.911734 BFGS: 96 16:01:15 -71.009536 0.900403 BFGS: 97 16:01:16 -71.009800 0.891203 BFGS: 98 16:01:16 -71.009953 0.872985 BFGS: 99 16:01:16 -71.010044 0.868489 BFGS: 100 16:01:16 -71.010089 0.862595 BFGS: 101 16:01:17 -71.010129 0.871413 BFGS: 102 16:01:17 -71.010159 0.875257 BFGS: 103 16:01:17 -71.010223 0.891786 BFGS: 104 16:01:18 -71.010335 0.908474 BFGS: 105 16:01:18 -71.010612 0.939400 BFGS: 106 16:01:18 -71.007923 0.989574 BFGS: 107 16:01:19 -71.009079 1.219349 BFGS: 108 16:01:19 -71.012776 1.066911 BFGS: 109 16:01:19 -71.014485 0.996583 BFGS: 110 16:01:19 -71.012901 0.959283 BFGS: 111 16:01:20 -71.010901 0.950873 BFGS: 112 16:01:20 -71.011931 0.954345 BFGS: 113 16:01:20 -71.015385 0.975482 BFGS: 114 16:01:20 -71.015483 0.982046 BFGS: 115 16:01:21 -71.012153 1.003347 BFGS: 116 16:01:21 -71.012327 0.999856 BFGS: 117 16:01:21 -71.014682 0.984056 BFGS: 118 16:01:22 -71.015366 0.994652 BFGS: 119 16:01:22 -71.011806 1.002193 BFGS: 120 16:01:22 -71.012336 1.003788 BFGS: 121 16:01:22 -71.014040 0.990089 BFGS: 122 16:01:23 -71.015295 0.998037 BFGS: 123 16:01:23 -71.011615 0.995067 BFGS: 124 16:01:23 -71.012350 1.003989 BFGS: 125 16:01:24 -71.013744 0.997319 BFGS: 126 16:01:24 -71.015287 0.999811 BFGS: 127 16:01:24 -71.011537 0.990248 BFGS: 128 16:01:25 -71.012368 1.003451 BFGS: 129 16:01:25 -71.013659 1.002968 BFGS: 130 16:01:25 -71.015309 1.000658 BFGS: 131 16:01:26 -71.011522 0.987508 BFGS: 132 16:01:26 -71.012393 1.002831 BFGS: 133 16:01:26 -71.013665 1.006677 BFGS: 134 16:01:26 -71.015342 1.001043 BFGS: 135 16:01:27 -71.011537 0.985971 BFGS: 136 16:01:27 -71.012421 1.002319 BFGS: 137 16:01:27 -71.013705 1.008969 BFGS: 138 16:01:27 -71.015377 1.001206 BFGS: 139 16:01:28 -71.011565 0.985106 BFGS: 140 16:01:28 -71.012450 1.001926 BFGS: 141 16:01:28 -71.013755 1.010358 BFGS: 142 16:01:28 -71.015411 1.001257 BFGS: 143 16:01:28 -71.011599 0.984623 BFGS: 144 16:01:29 -71.012481 1.001627 BFGS: 145 16:01:29 -71.013807 1.011192 BFGS: 146 16:01:29 -71.015445 1.001249 BFGS: 147 16:01:29 -71.011634 0.984364 BFGS: 148 16:01:29 -71.012511 1.001392 BFGS: 149 16:01:29 -71.013858 1.011685 BFGS: 150 16:01:30 -71.015477 1.001211 BFGS: 151 16:01:30 -71.011670 0.984236 BFGS: 152 16:01:30 -71.012541 1.001205 BFGS: 153 16:01:30 -71.013906 1.011966 BFGS: 154 16:01:30 -71.015508 1.001158 BFGS: 155 16:01:31 -71.011705 0.984188 BFGS: 156 16:01:31 -71.012571 1.001050 BFGS: 157 16:01:31 -71.013952 1.012117 BFGS: 158 16:01:31 -71.015538 1.001097 BFGS: 159 16:01:32 -71.011740 0.984187 BFGS: 160 16:01:32 -71.012600 1.000919 BFGS: 161 16:01:32 -71.013995 1.012186 BFGS: 162 16:01:33 -71.015566 1.001035 BFGS: 163 16:01:33 -71.011774 0.984213 BFGS: 164 16:01:33 -71.012629 1.000807 BFGS: 165 16:01:34 -71.014036 1.012205 BFGS: 166 16:01:34 -71.015594 1.000974 BFGS: 167 16:01:34 -71.011806 0.984255 BFGS: 168 16:01:34 -71.012657 1.000710 BFGS: 169 16:01:35 -71.014075 1.012193 BFGS: 170 16:01:35 -71.015620 1.000915 BFGS: 171 16:01:35 -71.011838 0.984305 BFGS: 172 16:01:35 -71.012685 1.000624 BFGS: 173 16:01:36 -71.014111 1.012164 BFGS: 174 16:01:36 -71.015645 1.000859 BFGS: 175 16:01:36 -71.011870 0.984359 BFGS: 176 16:01:37 -71.012712 1.000547 BFGS: 177 16:01:37 -71.014147 1.012125 BFGS: 178 16:01:37 -71.015670 1.000807 BFGS: 179 16:01:37 -71.011900 0.984413 BFGS: 180 16:01:38 -71.012739 1.000479 BFGS: 181 16:01:38 -71.014180 1.012081 BFGS: 182 16:01:38 -71.015694 1.000759 BFGS: 183 16:01:38 -71.011930 0.984466 BFGS: 184 16:01:39 -71.012766 1.000416 BFGS: 185 16:01:39 -71.014212 1.012036 BFGS: 186 16:01:39 -71.015717 1.000714 BFGS: 187 16:01:39 -71.011959 0.984518 BFGS: 188 16:01:39 -71.012791 1.000360 BFGS: 189 16:01:40 -71.014242 1.011990 BFGS: 190 16:01:40 -71.015739 1.000672 BFGS: 191 16:01:40 -71.011987 0.984568 BFGS: 192 16:01:40 -71.012817 1.000309 BFGS: 193 16:01:41 -71.014272 1.011946 BFGS: 194 16:01:41 -71.015760 1.000633 BFGS: 195 16:01:41 -71.012014 0.984614 BFGS: 196 16:01:41 -71.012842 1.000262 BFGS: 197 16:01:42 -71.014300 1.011904 BFGS: 198 16:01:42 -71.015781 1.000597 BFGS: 199 16:01:42 -71.012041 0.984658 BFGS: 200 16:01:43 -71.012866 1.000219 BFGS: 201 16:01:43 -71.014326 1.011864 BFGS: 202 16:01:43 -71.015801 1.000564 BFGS: 203 16:01:44 -71.012067 0.984700 BFGS: 204 16:01:44 -71.012890 1.000179 BFGS: 205 16:01:44 -71.014352 1.011827 BFGS: 206 16:01:44 -71.015821 1.000533 BFGS: 207 16:01:45 -71.012093 0.984739 BFGS: 208 16:01:45 -71.012914 1.000142 BFGS: 209 16:01:45 -71.014377 1.011792 BFGS: 210 16:01:46 -71.015840 1.000505 BFGS: 211 16:01:46 -71.012117 0.984775 BFGS: 212 16:01:46 -71.012937 1.000109 BFGS: 213 16:01:46 -71.014401 1.011760 BFGS: 214 16:01:47 -71.015859 1.000478 BFGS: 215 16:01:47 -71.012142 0.984809 BFGS: 216 16:01:47 -71.012960 1.000077 BFGS: 217 16:01:48 -71.014424 1.011730 BFGS: 218 16:01:48 -71.015877 1.000453 BFGS: 219 16:01:48 -71.012166 0.984841 BFGS: 220 16:01:48 -71.012983 1.000048 BFGS: 221 16:01:49 -71.014446 1.011703 BFGS: 222 16:01:49 -71.015894 1.000430 BFGS: 223 16:01:49 -71.012189 0.984871 BFGS: 224 16:01:50 -71.013005 1.000021 BFGS: 225 16:01:50 -71.014467 1.011678 BFGS: 226 16:01:50 -71.015911 1.000409 BFGS: 227 16:01:50 -71.012212 0.984898 BFGS: 228 16:01:51 -71.013027 0.999996 BFGS: 229 16:01:51 -71.014488 1.011655 BFGS: 230 16:01:51 -71.015928 1.000388 BFGS: 231 16:01:51 -71.012234 0.984924 BFGS: 232 16:01:52 -71.013048 0.999973 BFGS: 233 16:01:52 -71.014508 1.011634 BFGS: 234 16:01:52 -71.015944 1.000370 BFGS: 235 16:01:53 -71.012256 0.984948 BFGS: 236 16:01:53 -71.013069 0.999951 BFGS: 237 16:01:53 -71.014527 1.011615 BFGS: 238 16:01:54 -71.015960 1.000352 BFGS: 239 16:01:54 -71.012278 0.984971 BFGS: 240 16:01:54 -71.013090 0.999930 BFGS: 241 16:01:55 -71.014546 1.011597 BFGS: 242 16:01:55 -71.015976 1.000335 BFGS: 243 16:01:55 -71.012299 0.984991 BFGS: 244 16:01:55 -71.013110 0.999911 BFGS: 245 16:01:55 -71.014564 1.011581 BFGS: 246 16:01:56 -71.015991 1.000319 BFGS: 247 16:01:56 -71.012319 0.985011 BFGS: 248 16:01:56 -71.013130 0.999893 BFGS: 249 16:01:57 -71.014582 1.011567 BFGS: 250 16:01:57 -71.016006 1.000304 BFGS: 251 16:01:57 -71.012339 0.985029 BFGS: 252 16:01:57 -71.013150 0.999875 BFGS: 253 16:01:57 -71.014599 1.011553 BFGS: 254 16:01:57 -71.016020 1.000290 BFGS: 255 16:01:58 -71.012359 0.985046 BFGS: 256 16:01:58 -71.013169 0.999859 BFGS: 257 16:01:58 -71.014615 1.011541 BFGS: 258 16:01:59 -71.016034 1.000277 BFGS: 259 16:01:59 -71.012379 0.985061 BFGS: 260 16:01:59 -71.013189 0.999844 BFGS: 261 16:01:59 -71.014632 1.011531 BFGS: 262 16:02:00 -71.016048 1.000264 BFGS: 263 16:02:00 -71.012398 0.985075 BFGS: 264 16:02:00 -71.013208 0.999829 BFGS: 265 16:02:00 -71.014647 1.011521 BFGS: 266 16:02:01 -71.016062 1.000252 BFGS: 267 16:02:01 -71.012417 0.985089 BFGS: 268 16:02:01 -71.013226 0.999815 BFGS: 269 16:02:01 -71.014662 1.011512 BFGS: 270 16:02:02 -71.016075 1.000240 BFGS: 271 16:02:02 -71.012435 0.985101 BFGS: 272 16:02:02 -71.013244 0.999802 BFGS: 273 16:02:02 -71.014677 1.011504 BFGS: 274 16:02:03 -71.016088 1.000229 BFGS: 275 16:02:03 -71.012453 0.985112 BFGS: 276 16:02:03 -71.013262 0.999789 BFGS: 277 16:02:03 -71.014692 1.011497 BFGS: 278 16:02:04 -71.016101 1.000218 BFGS: 279 16:02:04 -71.012471 0.985122 BFGS: 280 16:02:04 -71.013280 0.999777 BFGS: 281 16:02:04 -71.014706 1.011491 BFGS: 282 16:02:05 -71.016114 1.000208 BFGS: 283 16:02:05 -71.012489 0.985132 BFGS: 284 16:02:05 -71.013298 0.999765 BFGS: 285 16:02:06 -71.014720 1.011486 BFGS: 286 16:02:06 -71.016126 1.000198 BFGS: 287 16:02:06 -71.012506 0.985140 BFGS: 288 16:02:06 -71.013315 0.999754 BFGS: 289 16:02:07 -71.014733 1.011481 BFGS: 290 16:02:07 -71.016138 1.000189 BFGS: 291 16:02:07 -71.012523 0.985148 BFGS: 292 16:02:07 -71.013332 0.999743 BFGS: 293 16:02:08 -71.014746 1.011477 BFGS: 294 16:02:08 -71.016150 1.000179 BFGS: 295 16:02:08 -71.012540 0.985155 BFGS: 296 16:02:08 -71.013349 0.999733 BFGS: 297 16:02:09 -71.014759 1.011473 BFGS: 298 16:02:09 -71.016162 1.000170 BFGS: 299 16:02:09 -71.012556 0.985162 BFGS: 300 16:02:09 -71.013366 0.999723 BFGS: 301 16:02:10 -71.014772 1.011470 BFGS: 302 16:02:10 -71.016173 1.000162 BFGS: 303 16:02:10 -71.012573 0.985168 BFGS: 304 16:02:10 -71.013382 0.999713 BFGS: 305 16:02:11 -71.014784 1.011467 BFGS: 306 16:02:11 -71.016185 1.000153 BFGS: 307 16:02:11 -71.012589 0.985173 BFGS: 308 16:02:11 -71.013398 0.999703 BFGS: 309 16:02:12 -71.014796 1.011465 BFGS: 310 16:02:12 -71.016196 1.000145 BFGS: 311 16:02:12 -71.012604 0.985177 BFGS: 312 16:02:12 -71.013414 0.999694 BFGS: 313 16:02:13 -71.014808 1.011463 BFGS: 314 16:02:13 -71.016207 1.000137 BFGS: 315 16:02:13 -71.012620 0.985181 BFGS: 316 16:02:13 -71.013430 0.999685 BFGS: 317 16:02:13 -71.014819 1.011461 BFGS: 318 16:02:14 -71.016217 1.000129 BFGS: 319 16:02:14 -71.012635 0.985185 BFGS: 320 16:02:14 -71.013445 0.999676 BFGS: 321 16:02:14 -71.014830 1.011460 BFGS: 322 16:02:15 -71.016228 1.000122 BFGS: 323 16:02:15 -71.012650 0.985188 BFGS: 324 16:02:15 -71.013461 0.999668 BFGS: 325 16:02:15 -71.014841 1.011459 BFGS: 326 16:02:15 -71.016239 1.000114 BFGS: 327 16:02:15 -71.012665 0.985190 BFGS: 328 16:02:16 -71.013476 0.999659 BFGS: 329 16:02:16 -71.014852 1.011458 BFGS: 330 16:02:16 -71.016249 1.000107 BFGS: 331 16:02:16 -71.012680 0.985192 BFGS: 332 16:02:17 -71.013491 0.999651 BFGS: 333 16:02:17 -71.014863 1.011458 BFGS: 334 16:02:17 -71.016259 1.000099 BFGS: 335 16:02:18 -71.012694 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0.981160 BFGS: 9824 16:19:13 -71.015678 0.993898 BFGS: 9825 16:19:13 -71.016492 1.005609 BFGS: 9826 16:19:13 -71.018632 0.994094 BFGS: 9827 16:19:13 -71.014637 0.981160 BFGS: 9828 16:19:13 -71.015681 0.993899 BFGS: 9829 16:19:13 -71.016494 1.005608 BFGS: 9830 16:19:13 -71.018634 0.994094 BFGS: 9831 16:19:13 -71.014640 0.981160 BFGS: 9832 16:19:13 -71.015684 0.993900 BFGS: 9833 16:19:13 -71.016496 1.005608 BFGS: 9834 16:19:13 -71.018636 0.994094 BFGS: 9835 16:19:13 -71.014643 0.981160 BFGS: 9836 16:19:13 -71.015687 0.993901 BFGS: 9837 16:19:13 -71.016497 1.005608 BFGS: 9838 16:19:13 -71.018638 0.994095 BFGS: 9839 16:19:13 -71.014646 0.981160 BFGS: 9840 16:19:13 -71.015691 0.993902 BFGS: 9841 16:19:14 -71.016499 1.005608 BFGS: 9842 16:19:14 -71.018641 0.994095 BFGS: 9843 16:19:14 -71.014648 0.981160 BFGS: 9844 16:19:14 -71.015694 0.993903 BFGS: 9845 16:19:14 -71.016501 1.005608 BFGS: 9846 16:19:14 -71.018643 0.994096 BFGS: 9847 16:19:14 -71.014651 0.981160 BFGS: 9848 16:19:14 -71.015697 0.993903 BFGS: 9849 16:19:14 -71.016503 1.005608 BFGS: 9850 16:19:14 -71.018645 0.994096 BFGS: 9851 16:19:14 -71.014654 0.981160 BFGS: 9852 16:19:14 -71.015700 0.993904 BFGS: 9853 16:19:14 -71.016505 1.005608 BFGS: 9854 16:19:14 -71.018647 0.994096 BFGS: 9855 16:19:14 -71.014657 0.981160 BFGS: 9856 16:19:14 -71.015703 0.993905 BFGS: 9857 16:19:15 -71.016507 1.005607 BFGS: 9858 16:19:15 -71.018649 0.994097 BFGS: 9859 16:19:15 -71.014660 0.981160 BFGS: 9860 16:19:15 -71.015706 0.993906 BFGS: 9861 16:19:15 -71.016509 1.005607 BFGS: 9862 16:19:15 -71.018651 0.994097 BFGS: 9863 16:19:15 -71.014663 0.981160 BFGS: 9864 16:19:15 -71.015710 0.993907 BFGS: 9865 16:19:15 -71.016511 1.005607 BFGS: 9866 16:19:15 -71.018654 0.994098 BFGS: 9867 16:19:15 -71.014666 0.981160 BFGS: 9868 16:19:15 -71.015713 0.993908 BFGS: 9869 16:19:15 -71.016513 1.005607 BFGS: 9870 16:19:15 -71.018656 0.994098 BFGS: 9871 16:19:15 -71.014669 0.981160 BFGS: 9872 16:19:15 -71.015716 0.993909 BFGS: 9873 16:19:15 -71.016514 1.005607 BFGS: 9874 16:19:15 -71.018658 0.994098 BFGS: 9875 16:19:15 -71.014672 0.981161 BFGS: 9876 16:19:15 -71.015719 0.993910 BFGS: 9877 16:19:15 -71.016516 1.005607 BFGS: 9878 16:19:16 -71.018660 0.994099 BFGS: 9879 16:19:16 -71.014675 0.981161 BFGS: 9880 16:19:16 -71.015723 0.993911 BFGS: 9881 16:19:16 -71.016518 1.005607 BFGS: 9882 16:19:16 -71.018662 0.994099 BFGS: 9883 16:19:16 -71.014678 0.981161 BFGS: 9884 16:19:16 -71.015726 0.993912 BFGS: 9885 16:19:16 -71.016520 1.005606 BFGS: 9886 16:19:16 -71.018664 0.994100 BFGS: 9887 16:19:16 -71.014681 0.981161 BFGS: 9888 16:19:16 -71.015729 0.993913 BFGS: 9889 16:19:16 -71.016522 1.005606 BFGS: 9890 16:19:16 -71.018667 0.994100 BFGS: 9891 16:19:16 -71.014684 0.981161 BFGS: 9892 16:19:16 -71.015732 0.993914 BFGS: 9893 16:19:16 -71.016524 1.005606 BFGS: 9894 16:19:16 -71.018669 0.994100 BFGS: 9895 16:19:17 -71.014687 0.981161 BFGS: 9896 16:19:17 -71.015735 0.993915 BFGS: 9897 16:19:17 -71.016526 1.005606 BFGS: 9898 16:19:17 -71.018671 0.994101 BFGS: 9899 16:19:17 -71.014690 0.981161 BFGS: 9900 16:19:17 -71.015739 0.993916 BFGS: 9901 16:19:17 -71.016528 1.005606 BFGS: 9902 16:19:17 -71.018673 0.994101 BFGS: 9903 16:19:17 -71.014693 0.981161 BFGS: 9904 16:19:17 -71.015742 0.993917 BFGS: 9905 16:19:17 -71.016530 1.005606 BFGS: 9906 16:19:17 -71.018676 0.994101 BFGS: 9907 16:19:17 -71.014696 0.981161 BFGS: 9908 16:19:17 -71.015745 0.993917 BFGS: 9909 16:19:17 -71.016532 1.005605 BFGS: 9910 16:19:17 -71.018678 0.994102 BFGS: 9911 16:19:17 -71.014699 0.981161 BFGS: 9912 16:19:18 -71.015749 0.993918 BFGS: 9913 16:19:18 -71.016534 1.005605 BFGS: 9914 16:19:18 -71.018680 0.994102 BFGS: 9915 16:19:18 -71.014702 0.981161 BFGS: 9916 16:19:18 -71.015752 0.993919 BFGS: 9917 16:19:18 -71.016536 1.005605 BFGS: 9918 16:19:18 -71.018682 0.994103 BFGS: 9919 16:19:18 -71.014705 0.981161 BFGS: 9920 16:19:18 -71.015755 0.993920 BFGS: 9921 16:19:18 -71.016538 1.005605 BFGS: 9922 16:19:18 -71.018685 0.994103 BFGS: 9923 16:19:18 -71.014708 0.981161 BFGS: 9924 16:19:18 -71.015758 0.993921 BFGS: 9925 16:19:18 -71.016540 1.005605 BFGS: 9926 16:19:18 -71.018687 0.994103 BFGS: 9927 16:19:18 -71.014711 0.981161 BFGS: 9928 16:19:18 -71.015762 0.993922 BFGS: 9929 16:19:18 -71.016542 1.005605 BFGS: 9930 16:19:19 -71.018689 0.994104 BFGS: 9931 16:19:19 -71.014714 0.981161 BFGS: 9932 16:19:19 -71.015765 0.993923 BFGS: 9933 16:19:19 -71.016543 1.005604 BFGS: 9934 16:19:19 -71.018691 0.994104 BFGS: 9935 16:19:19 -71.014717 0.981161 BFGS: 9936 16:19:19 -71.015768 0.993924 BFGS: 9937 16:19:19 -71.016545 1.005604 BFGS: 9938 16:19:19 -71.018694 0.994105 BFGS: 9939 16:19:19 -71.014720 0.981162 BFGS: 9940 16:19:19 -71.015772 0.993925 BFGS: 9941 16:19:19 -71.016547 1.005604 BFGS: 9942 16:19:19 -71.018696 0.994105 BFGS: 9943 16:19:19 -71.014723 0.981162 BFGS: 9944 16:19:19 -71.015775 0.993926 BFGS: 9945 16:19:19 -71.016549 1.005604 BFGS: 9946 16:19:19 -71.018698 0.994105 BFGS: 9947 16:19:19 -71.014727 0.981162 BFGS: 9948 16:19:19 -71.015778 0.993927 BFGS: 9949 16:19:19 -71.016551 1.005604 BFGS: 9950 16:19:19 -71.018700 0.994106 BFGS: 9951 16:19:20 -71.014730 0.981162 BFGS: 9952 16:19:20 -71.015782 0.993928 BFGS: 9953 16:19:20 -71.016553 1.005604 BFGS: 9954 16:19:20 -71.018703 0.994106 BFGS: 9955 16:19:20 -71.014733 0.981162 BFGS: 9956 16:19:20 -71.015785 0.993929 BFGS: 9957 16:19:20 -71.016555 1.005603 BFGS: 9958 16:19:20 -71.018705 0.994107 BFGS: 9959 16:19:20 -71.014736 0.981162 BFGS: 9960 16:19:20 -71.015788 0.993930 BFGS: 9961 16:19:20 -71.016557 1.005603 BFGS: 9962 16:19:20 -71.018707 0.994107 BFGS: 9963 16:19:20 -71.014739 0.981162 BFGS: 9964 16:19:20 -71.015792 0.993931 BFGS: 9965 16:19:20 -71.016559 1.005603 BFGS: 9966 16:19:20 -71.018710 0.994107 BFGS: 9967 16:19:20 -71.014742 0.981162 BFGS: 9968 16:19:20 -71.015795 0.993932 BFGS: 9969 16:19:20 -71.016561 1.005603 BFGS: 9970 16:19:21 -71.018712 0.994108 BFGS: 9971 16:19:21 -71.014745 0.981162 BFGS: 9972 16:19:21 -71.015799 0.993932 BFGS: 9973 16:19:21 -71.016563 1.005603 BFGS: 9974 16:19:21 -71.018714 0.994108 BFGS: 9975 16:19:21 -71.014748 0.981162 BFGS: 9976 16:19:21 -71.015802 0.993933 BFGS: 9977 16:19:21 -71.016565 1.005602 BFGS: 9978 16:19:21 -71.018716 0.994108 BFGS: 9979 16:19:21 -71.014752 0.981162 BFGS: 9980 16:19:21 -71.015805 0.993934 BFGS: 9981 16:19:21 -71.016567 1.005602 BFGS: 9982 16:19:21 -71.018719 0.994109 BFGS: 9983 16:19:21 -71.014755 0.981162 BFGS: 9984 16:19:21 -71.015809 0.993935 BFGS: 9985 16:19:21 -71.016569 1.005602 BFGS: 9986 16:19:21 -71.018721 0.994109 BFGS: 9987 16:19:21 -71.014758 0.981162 BFGS: 9988 16:19:22 -71.015812 0.993936 BFGS: 9989 16:19:22 -71.016572 1.005602 BFGS: 9990 16:19:22 -71.018723 0.994110 BFGS: 9991 16:19:22 -71.014761 0.981162 BFGS: 9992 16:19:22 -71.015816 0.993937 BFGS: 9993 16:19:22 -71.016574 1.005602 BFGS: 9994 16:19:22 -71.018726 0.994110 BFGS: 9995 16:19:22 -71.014764 0.981162 BFGS: 9996 16:19:22 -71.015819 0.993938 BFGS: 9997 16:19:22 -71.016576 1.005602 BFGS: 9998 16:19:22 -71.018728 0.994110 BFGS: 9999 16:19:22 -71.014767 0.981162 BFGS: 10000 16:19:22 -71.015823 0.993939 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0010749691392142 eV/Angstrom Maximum stress component: 0.07309903157929985 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.15298054e-30 2.89793870e-01 1.57778342e-01] [1.34351354e-30 7.10206130e-01 1.57778342e-01] [5.00000000e-01 7.89793870e-01 8.42221658e-01] [5.00000000e-01 2.10206130e-01 8.42221658e-01] [7.03783630e-01 0.00000000e+00 1.09102445e-01] [2.96216370e-01 9.63403908e-31 1.09102445e-01] [7.96216370e-01 5.00000000e-01 8.90897555e-01] [2.03783630e-01 5.00000000e-01 8.90897555e-01] [0.00000000e+00 0.00000000e+00 5.35258323e-01] [5.00000000e-01 5.00000000e-01 4.64741677e-01] [0.00000000e+00 5.00000000e-01 4.13264725e-02] [5.00000000e-01 0.00000000e+00 9.58673527e-01] [0.00000000e+00 0.00000000e+00 1.98459969e-01] [5.00000000e-01 5.00000000e-01 8.01540031e-01] [1.19123701e-31 2.10751808e-01 6.53176452e-01] [0.00000000e+00 7.89248192e-01 6.53176452e-01] [5.00000000e-01 7.10751808e-01 3.46823548e-01] [5.00000000e-01 2.89248192e-01 3.46823548e-01]] cellpar = Cell([4.971055475648001, 5.298039806454858, 4.9691245563015025]) forces = [[ 0.00000000e+00 1.10261090e-01 1.62570048e-01] [ 0.00000000e+00 -1.10261090e-01 1.62570048e-01] [ 0.00000000e+00 1.10261090e-01 -1.62570048e-01] [ 0.00000000e+00 -1.10261090e-01 -1.62570048e-01] [ 1.82322673e-01 -7.83640590e-31 9.91193286e-02] [-1.82322673e-01 7.83640590e-31 9.91193286e-02] [-1.82322673e-01 0.00000000e+00 -9.91193286e-02] [ 1.82322673e-01 0.00000000e+00 -9.91193286e-02] [ 0.00000000e+00 0.00000000e+00 1.57863684e-01] [ 0.00000000e+00 0.00000000e+00 -1.57863684e-01] [ 0.00000000e+00 0.00000000e+00 1.54748287e-02] [ 0.00000000e+00 0.00000000e+00 -1.54748287e-02] [ 0.00000000e+00 0.00000000e+00 1.00107497e+00] [ 0.00000000e+00 0.00000000e+00 -1.00107497e+00] [ 0.00000000e+00 -7.10770425e-01 -2.79024595e-01] [ 0.00000000e+00 7.10770425e-01 -2.79024595e-01] [ 0.00000000e+00 -7.10770425e-01 2.79024595e-01] [ 0.00000000e+00 7.10770425e-01 2.79024595e-01]] stress = [-0.01082698 0.07309903 0.02796266 0. 0. 0. ] energy per atom = -3.8930407179881663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0