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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 18:42:48 -62.310077 1.7283 BFGS: 1 18:42:48 -62.373806 1.4885 BFGS: 2 18:42:48 -62.445783 0.5632 BFGS: 3 18:42:48 -62.468277 0.2501 BFGS: 4 18:42:48 -62.478008 0.2392 BFGS: 5 18:42:48 -62.566375 0.3692 BFGS: 6 18:42:49 -62.592528 0.4547 BFGS: 7 18:42:49 -62.645507 0.6217 BFGS: 8 18:42:49 -62.710253 0.7316 BFGS: 9 18:42:50 -62.812685 0.9048 BFGS: 10 18:42:50 -62.935094 0.9835 BFGS: 11 18:42:50 -63.007633 2.6251 BFGS: 12 18:42:50 -63.334603 1.5497 BFGS: 13 18:42:50 -63.547053 3.1673 BFGS: 14 18:42:50 -63.730922 4.7931 BFGS: 15 18:42:50 -63.962015 3.3153 BFGS: 16 18:42:50 -64.160526 4.1744 BFGS: 17 18:42:50 -64.366560 4.6095 BFGS: 18 18:42:50 -64.567230 4.9061 BFGS: 19 18:42:50 -64.771791 4.9774 BFGS: 20 18:42:50 -64.974744 4.6771 BFGS: 21 18:42:50 -65.187140 3.2507 BFGS: 22 18:42:51 -65.589593 6.5857 BFGS: 23 18:42:51 -65.966357 14.2378 BFGS: 24 18:42:51 -66.497804 17.4705 BFGS: 25 18:42:51 -66.864545 6.4744 BFGS: 26 18:42:51 -67.070130 5.3016 BFGS: 27 18:42:51 -67.594445 4.6464 BFGS: 28 18:42:51 -67.835286 4.4511 BFGS: 29 18:42:51 -67.986154 3.6175 BFGS: 30 18:42:51 -68.098166 2.3955 BFGS: 31 18:42:51 -68.185069 2.2378 BFGS: 32 18:42:52 -68.261779 1.5661 BFGS: 33 18:42:52 -68.336627 1.2255 BFGS: 34 18:42:53 -68.426588 1.4768 BFGS: 35 18:42:54 -68.532260 1.8099 BFGS: 36 18:42:54 -68.592846 1.6664 BFGS: 37 18:42:54 -68.619990 1.7821 BFGS: 38 18:42:55 -68.754981 1.9709 BFGS: 39 18:42:55 -68.789807 3.1659 BFGS: 40 18:42:55 -68.675950 4.5373 BFGS: 41 18:42:55 -68.850358 2.0723 BFGS: 42 18:42:55 -68.872407 1.9637 BFGS: 43 18:42:55 -68.926752 1.6928 BFGS: 44 18:42:56 -68.975183 1.4875 BFGS: 45 18:42:57 -69.023759 1.3364 BFGS: 46 18:42:58 -69.074199 1.2096 BFGS: 47 18:42:58 -69.123507 1.2658 BFGS: 48 18:42:59 -69.178985 1.3618 BFGS: 49 18:43:00 -69.238076 1.5459 BFGS: 50 18:43:01 -69.305315 1.6026 BFGS: 51 18:43:01 -69.379976 1.5224 BFGS: 52 18:43:02 -69.459612 1.3756 BFGS: 53 18:43:03 -69.567433 1.0363 BFGS: 54 18:43:04 -69.683009 1.3188 BFGS: 55 18:43:04 -69.812498 1.8497 BFGS: 56 18:43:05 -69.943349 2.3830 BFGS: 57 18:43:05 -70.080893 2.8421 BFGS: 58 18:43:06 -70.219772 2.9663 BFGS: 59 18:43:07 -70.339521 2.6099 BFGS: 60 18:43:07 -70.448678 1.5736 BFGS: 61 18:43:08 -70.491457 1.5483 BFGS: 62 18:43:09 -70.513067 1.0336 BFGS: 63 18:43:10 -70.527029 1.0957 BFGS: 64 18:43:11 -70.550234 1.3616 BFGS: 65 18:43:11 -70.586238 1.2922 BFGS: 66 18:43:12 -70.616867 1.0338 BFGS: 67 18:43:13 -70.646002 0.9072 BFGS: 68 18:43:14 -70.675187 1.0857 BFGS: 69 18:43:15 -70.719925 1.2004 BFGS: 70 18:43:16 -70.750676 1.2546 BFGS: 71 18:43:17 -70.781637 1.2717 BFGS: 72 18:43:17 -70.812154 1.2551 BFGS: 73 18:43:18 -70.841577 1.2091 BFGS: 74 18:43:18 -70.868176 1.1089 BFGS: 75 18:43:19 -70.888547 0.9348 BFGS: 76 18:43:20 -70.902186 0.6975 BFGS: 77 18:43:20 -70.916591 0.6835 BFGS: 78 18:43:21 -70.918020 0.6704 BFGS: 79 18:43:22 -70.911521 0.6345 BFGS: 80 18:43:23 -70.913896 0.5930 BFGS: 81 18:43:23 -70.921835 0.4193 BFGS: 82 18:43:24 -70.926724 0.3784 BFGS: 83 18:43:25 -70.929779 0.3360 BFGS: 84 18:43:25 -70.931849 0.3823 BFGS: 85 18:43:26 -70.935417 0.4373 BFGS: 86 18:43:26 -70.941967 0.4909 BFGS: 87 18:43:27 -70.950500 0.5197 BFGS: 88 18:43:28 -70.960254 0.5356 BFGS: 89 18:43:28 -70.969837 0.5564 BFGS: 90 18:43:29 -70.978868 0.6246 BFGS: 91 18:43:30 -70.987021 0.6832 BFGS: 92 18:43:31 -71.000085 0.7377 BFGS: 93 18:43:32 -71.005091 0.8277 BFGS: 94 18:43:32 -71.008320 0.8893 BFGS: 95 18:43:34 -71.009070 0.9117 BFGS: 96 18:43:35 -71.009536 0.9004 BFGS: 97 18:43:36 -71.009800 0.8912 BFGS: 98 18:43:37 -71.009953 0.8730 BFGS: 99 18:43:37 -71.010044 0.8685 BFGS: 100 18:43:37 -71.010089 0.8626 BFGS: 101 18:43:38 -71.010129 0.8714 BFGS: 102 18:43:39 -71.010159 0.8753 BFGS: 103 18:43:40 -71.010223 0.8918 BFGS: 104 18:43:41 -71.010335 0.9085 BFGS: 105 18:43:42 -71.010612 0.9394 BFGS: 106 18:43:43 -71.007923 0.9896 BFGS: 107 18:43:43 -71.009079 1.2193 BFGS: 108 18:43:44 -71.012776 1.0669 BFGS: 109 18:43:45 -71.014485 0.9966 BFGS: 110 18:43:45 -71.012901 0.9593 BFGS: 111 18:43:45 -71.010901 0.9509 BFGS: 112 18:43:45 -71.011931 0.9543 BFGS: 113 18:43:46 -71.015385 0.9755 BFGS: 114 18:43:47 -71.015483 0.9820 BFGS: 115 18:43:48 -71.012153 1.0033 BFGS: 116 18:43:49 -71.012327 0.9999 BFGS: 117 18:43:50 -71.014682 0.9841 BFGS: 118 18:43:51 -71.015366 0.9947 BFGS: 119 18:43:52 -71.011806 1.0022 BFGS: 120 18:43:54 -71.012336 1.0038 BFGS: 121 18:43:55 -71.014040 0.9901 BFGS: 122 18:43:56 -71.015295 0.9980 BFGS: 123 18:43:57 -71.011615 0.9951 BFGS: 124 18:43:58 -71.012350 1.0040 BFGS: 125 18:44:00 -71.013744 0.9973 BFGS: 126 18:44:01 -71.015287 0.9998 BFGS: 127 18:44:01 -71.011537 0.9902 BFGS: 128 18:44:03 -71.012368 1.0035 BFGS: 129 18:44:04 -71.013659 1.0030 BFGS: 130 18:44:05 -71.015309 1.0007 BFGS: 131 18:44:06 -71.011522 0.9875 BFGS: 132 18:44:06 -71.012393 1.0028 BFGS: 133 18:44:07 -71.013665 1.0067 BFGS: 134 18:44:08 -71.015342 1.0010 BFGS: 135 18:44:09 -71.011537 0.9860 BFGS: 136 18:44:09 -71.012421 1.0023 BFGS: 137 18:44:10 -71.013705 1.0090 BFGS: 138 18:44:11 -71.015377 1.0012 BFGS: 139 18:44:12 -71.011565 0.9851 BFGS: 140 18:44:13 -71.012450 1.0019 BFGS: 141 18:44:14 -71.013755 1.0104 BFGS: 142 18:44:15 -71.015411 1.0013 BFGS: 143 18:44:16 -71.011599 0.9846 BFGS: 144 18:44:17 -71.012481 1.0016 BFGS: 145 18:44:18 -71.013807 1.0112 BFGS: 146 18:44:19 -71.015445 1.0012 BFGS: 147 18:44:20 -71.011634 0.9844 BFGS: 148 18:44:21 -71.012511 1.0014 BFGS: 149 18:44:22 -71.013858 1.0117 BFGS: 150 18:44:23 -71.015477 1.0012 BFGS: 151 18:44:23 -71.011670 0.9842 BFGS: 152 18:44:24 -71.012541 1.0012 BFGS: 153 18:44:25 -71.013906 1.0120 BFGS: 154 18:44:26 -71.015508 1.0012 BFGS: 155 18:44:27 -71.011705 0.9842 BFGS: 156 18:44:27 -71.012571 1.0010 BFGS: 157 18:44:29 -71.013952 1.0121 BFGS: 158 18:44:30 -71.015538 1.0011 BFGS: 159 18:44:30 -71.011740 0.9842 BFGS: 160 18:44:31 -71.012600 1.0009 BFGS: 161 18:44:32 -71.013995 1.0122 BFGS: 162 18:44:33 -71.015566 1.0010 BFGS: 163 18:44:34 -71.011774 0.9842 BFGS: 164 18:44:35 -71.012629 1.0008 BFGS: 165 18:44:36 -71.014036 1.0122 BFGS: 166 18:44:37 -71.015594 1.0010 BFGS: 167 18:44:38 -71.011806 0.9843 BFGS: 168 18:44:39 -71.012657 1.0007 BFGS: 169 18:44:40 -71.014075 1.0122 BFGS: 170 18:44:41 -71.015620 1.0009 BFGS: 171 18:44:42 -71.011838 0.9843 BFGS: 172 18:44:43 -71.012685 1.0006 BFGS: 173 18:44:44 -71.014111 1.0122 BFGS: 174 18:44:45 -71.015645 1.0009 BFGS: 175 18:44:46 -71.011870 0.9844 BFGS: 176 18:44:47 -71.012712 1.0005 BFGS: 177 18:44:48 -71.014147 1.0121 BFGS: 178 18:44:49 -71.015670 1.0008 BFGS: 179 18:44:50 -71.011900 0.9844 BFGS: 180 18:44:51 -71.012739 1.0005 BFGS: 181 18:44:52 -71.014180 1.0121 BFGS: 182 18:44:53 -71.015694 1.0008 BFGS: 183 18:44:54 -71.011930 0.9845 BFGS: 184 18:44:55 -71.012766 1.0004 BFGS: 185 18:44:56 -71.014212 1.0120 BFGS: 186 18:44:58 -71.015717 1.0007 BFGS: 187 18:44:59 -71.011959 0.9845 BFGS: 188 18:45:00 -71.012791 1.0004 BFGS: 189 18:45:02 -71.014242 1.0120 BFGS: 190 18:45:03 -71.015739 1.0007 BFGS: 191 18:45:03 -71.011987 0.9846 BFGS: 192 18:45:04 -71.012817 1.0003 BFGS: 193 18:45:05 -71.014272 1.0119 BFGS: 194 18:45:07 -71.015760 1.0006 BFGS: 195 18:45:07 -71.012014 0.9846 BFGS: 196 18:45:08 -71.012842 1.0003 BFGS: 197 18:45:09 -71.014300 1.0119 BFGS: 198 18:45:11 -71.015781 1.0006 BFGS: 199 18:45:11 -71.012041 0.9847 BFGS: 200 18:45:12 -71.012866 1.0002 BFGS: 201 18:45:13 -71.014326 1.0119 BFGS: 202 18:45:14 -71.015801 1.0006 BFGS: 203 18:45:15 -71.012067 0.9847 BFGS: 204 18:45:16 -71.012890 1.0002 BFGS: 205 18:45:17 -71.014352 1.0118 BFGS: 206 18:45:18 -71.015821 1.0005 BFGS: 207 18:45:19 -71.012093 0.9847 BFGS: 208 18:45:20 -71.012914 1.0001 BFGS: 209 18:45:21 -71.014377 1.0118 BFGS: 210 18:45:22 -71.015840 1.0005 BFGS: 211 18:45:22 -71.012117 0.9848 BFGS: 212 18:45:23 -71.012937 1.0001 BFGS: 213 18:45:23 -71.014401 1.0118 BFGS: 214 18:45:24 -71.015859 1.0005 BFGS: 215 18:45:24 -71.012142 0.9848 BFGS: 216 18:45:25 -71.012960 1.0001 BFGS: 217 18:45:25 -71.014424 1.0117 BFGS: 218 18:45:26 -71.015877 1.0005 BFGS: 219 18:45:27 -71.012166 0.9848 BFGS: 220 18:45:28 -71.012983 1.0000 BFGS: 221 18:45:29 -71.014446 1.0117 BFGS: 222 18:45:30 -71.015894 1.0004 BFGS: 223 18:45:30 -71.012189 0.9849 BFGS: 224 18:45:32 -71.013005 1.0000 BFGS: 225 18:45:32 -71.014467 1.0117 BFGS: 226 18:45:34 -71.015911 1.0004 BFGS: 227 18:45:35 -71.012212 0.9849 BFGS: 228 18:45:36 -71.013027 1.0000 BFGS: 229 18:45:37 -71.014488 1.0117 BFGS: 230 18:45:37 -71.015928 1.0004 BFGS: 231 18:45:39 -71.012234 0.9849 BFGS: 232 18:45:40 -71.013048 1.0000 BFGS: 233 18:45:41 -71.014508 1.0116 BFGS: 234 18:45:42 -71.015944 1.0004 BFGS: 235 18:45:43 -71.012256 0.9849 BFGS: 236 18:45:44 -71.013069 1.0000 BFGS: 237 18:45:44 -71.014527 1.0116 BFGS: 238 18:45:45 -71.015960 1.0004 BFGS: 239 18:45:45 -71.012278 0.9850 BFGS: 240 18:45:47 -71.013090 0.9999 BFGS: 241 18:45:48 -71.014546 1.0116 BFGS: 242 18:45:49 -71.015976 1.0003 BFGS: 243 18:45:50 -71.012299 0.9850 BFGS: 244 18:45:51 -71.013110 0.9999 BFGS: 245 18:45:52 -71.014564 1.0116 BFGS: 246 18:45:53 -71.015991 1.0003 BFGS: 247 18:45:53 -71.012319 0.9850 BFGS: 248 18:45:54 -71.013130 0.9999 BFGS: 249 18:45:55 -71.014582 1.0116 BFGS: 250 18:45:55 -71.016006 1.0003 BFGS: 251 18:45:56 -71.012339 0.9850 BFGS: 252 18:45:56 -71.013150 0.9999 BFGS: 253 18:45:56 -71.014599 1.0116 BFGS: 254 18:45:57 -71.016020 1.0003 BFGS: 255 18:45:58 -71.012359 0.9850 BFGS: 256 18:45:59 -71.013169 0.9999 BFGS: 257 18:45:59 -71.014615 1.0115 BFGS: 258 18:46:01 -71.016034 1.0003 BFGS: 259 18:46:01 -71.012379 0.9851 BFGS: 260 18:46:01 -71.013189 0.9998 BFGS: 261 18:46:02 -71.014632 1.0115 BFGS: 262 18:46:04 -71.016048 1.0003 BFGS: 263 18:46:05 -71.012398 0.9851 BFGS: 264 18:46:06 -71.013208 0.9998 BFGS: 265 18:46:08 -71.014647 1.0115 BFGS: 266 18:46:09 -71.016062 1.0003 BFGS: 267 18:46:10 -71.012417 0.9851 BFGS: 268 18:46:11 -71.013226 0.9998 BFGS: 269 18:46:12 -71.014662 1.0115 BFGS: 270 18:46:13 -71.016075 1.0002 BFGS: 271 18:46:14 -71.012435 0.9851 BFGS: 272 18:46:15 -71.013244 0.9998 BFGS: 273 18:46:16 -71.014677 1.0115 BFGS: 274 18:46:17 -71.016088 1.0002 BFGS: 275 18:46:17 -71.012453 0.9851 BFGS: 276 18:46:18 -71.013262 0.9998 BFGS: 277 18:46:20 -71.014692 1.0115 BFGS: 278 18:46:20 -71.016101 1.0002 BFGS: 279 18:46:21 -71.012471 0.9851 BFGS: 280 18:46:22 -71.013280 0.9998 BFGS: 281 18:46:23 -71.014706 1.0115 BFGS: 282 18:46:24 -71.016114 1.0002 BFGS: 283 18:46:25 -71.012489 0.9851 BFGS: 284 18:46:26 -71.013298 0.9998 BFGS: 285 18:46:26 -71.014720 1.0115 BFGS: 286 18:46:27 -71.016126 1.0002 BFGS: 287 18:46:29 -71.012506 0.9851 BFGS: 288 18:46:30 -71.013315 0.9998 BFGS: 289 18:46:31 -71.014733 1.0115 BFGS: 290 18:46:32 -71.016138 1.0002 BFGS: 291 18:46:33 -71.012523 0.9851 BFGS: 292 18:46:34 -71.013332 0.9997 BFGS: 293 18:46:35 -71.014746 1.0115 BFGS: 294 18:46:36 -71.016150 1.0002 BFGS: 295 18:46:37 -71.012540 0.9852 BFGS: 296 18:46:38 -71.013349 0.9997 BFGS: 297 18:46:39 -71.014759 1.0115 BFGS: 298 18:46:40 -71.016162 1.0002 BFGS: 299 18:46:40 -71.012556 0.9852 BFGS: 300 18:46:41 -71.013366 0.9997 BFGS: 301 18:46:42 -71.014772 1.0115 BFGS: 302 18:46:43 -71.016173 1.0002 BFGS: 303 18:46:44 -71.012573 0.9852 BFGS: 304 18:46:45 -71.013382 0.9997 BFGS: 305 18:46:45 -71.014784 1.0115 BFGS: 306 18:46:46 -71.016185 1.0002 BFGS: 307 18:46:47 -71.012589 0.9852 BFGS: 308 18:46:48 -71.013398 0.9997 BFGS: 309 18:46:49 -71.014796 1.0115 BFGS: 310 18:46:50 -71.016196 1.0001 BFGS: 311 18:46:51 -71.012604 0.9852 BFGS: 312 18:46:52 -71.013414 0.9997 BFGS: 313 18:46:53 -71.014808 1.0115 BFGS: 314 18:46:53 -71.016207 1.0001 BFGS: 315 18:46:54 -71.012620 0.9852 BFGS: 316 18:46:56 -71.013430 0.9997 BFGS: 317 18:46:56 -71.014819 1.0115 BFGS: 318 18:46:57 -71.016217 1.0001 BFGS: 319 18:46:59 -71.012635 0.9852 BFGS: 320 18:46:59 -71.013445 0.9997 BFGS: 321 18:47:00 -71.014830 1.0115 BFGS: 322 18:47:01 -71.016228 1.0001 BFGS: 323 18:47:02 -71.012650 0.9852 BFGS: 324 18:47:04 -71.013461 0.9997 BFGS: 325 18:47:04 -71.014841 1.0115 BFGS: 326 18:47:05 -71.016239 1.0001 BFGS: 327 18:47:06 -71.012665 0.9852 BFGS: 328 18:47:06 -71.013476 0.9997 BFGS: 329 18:47:07 -71.014852 1.0115 BFGS: 330 18:47:08 -71.016249 1.0001 BFGS: 331 18:47:09 -71.012680 0.9852 BFGS: 332 18:47:10 -71.013491 0.9997 BFGS: 333 18:47:11 -71.014863 1.0115 BFGS: 334 18:47:12 -71.016259 1.0001 BFGS: 335 18:47:14 -71.012694 0.9852 BFGS: 336 18:47:16 -71.013505 0.9996 BFGS: 337 18:47:16 -71.014873 1.0115 BFGS: 338 18:47:17 -71.016269 1.0001 BFGS: 339 18:47:18 -71.012709 0.9852 BFGS: 340 18:47:19 -71.016681 0.9927 BFGS: 341 18:47:20 -71.013352 0.9968 BFGS: 342 18:47:21 -71.013475 0.9981 BFGS: 343 18:47:22 -71.014789 1.0097 BFGS: 344 18:47:23 -71.016287 0.9996 BFGS: 345 18:47:23 -71.012720 0.9862 BFGS: 346 18:47:23 -71.016690 0.9928 BFGS: 347 18:47:24 -71.013370 0.9970 BFGS: 348 18:47:25 -71.013501 0.9983 BFGS: 349 18:47:26 -71.014708 1.0100 BFGS: 350 18:47:27 -71.016279 1.0000 BFGS: 351 18:47:27 -71.012728 0.9862 BFGS: 352 18:47:28 -71.016694 0.9930 BFGS: 353 18:47:29 -71.013394 0.9971 BFGS: 354 18:47:30 -71.013532 0.9986 BFGS: 355 18:47:31 -71.014640 1.0107 BFGS: 356 18:47:31 -71.016270 1.0003 BFGS: 357 18:47:32 -71.012736 0.9861 BFGS: 358 18:47:32 -71.016699 0.9933 BFGS: 359 18:47:33 -71.013420 0.9972 BFGS: 360 18:47:34 -71.013563 0.9989 BFGS: 361 18:47:35 -71.014585 1.0114 BFGS: 362 18:47:36 -71.016263 1.0006 BFGS: 363 18:47:37 -71.012747 0.9859 BFGS: 364 18:47:38 -71.016703 0.9935 BFGS: 365 18:47:39 -71.013445 0.9973 BFGS: 366 18:47:40 -71.016743 0.9920 BFGS: 367 18:47:41 -71.013555 0.9989 BFGS: 368 18:47:41 -71.013584 0.9989 BFGS: 369 18:47:43 -71.014178 1.0046 BFGS: 370 18:47:43 -71.016198 1.0009 BFGS: 371 18:47:44 -71.012722 0.9886 BFGS: 372 18:47:44 -71.016682 0.9947 BFGS: 373 18:47:45 -71.013501 0.9984 BFGS: 374 18:47:46 -71.016728 0.9931 BFGS: 375 18:47:47 -71.016751 0.9926 BFGS: 376 18:47:48 -71.013237 0.9944 BFGS: 377 18:47:49 -71.013525 0.9983 BFGS: 378 18:47:49 -71.014215 1.0142 BFGS: 379 18:47:51 -71.016252 1.0012 BFGS: 380 18:47:52 -71.012697 0.9846 BFGS: 381 18:47:53 -71.016723 0.9939 BFGS: 382 18:47:53 -71.013467 0.9973 BFGS: 383 18:47:54 -71.016764 0.9924 BFGS: 384 18:47:55 -71.013588 0.9990 BFGS: 385 18:47:56 -71.016773 0.9922 BFGS: 386 18:47:57 -71.013613 0.9993 BFGS: 387 18:47:57 -71.016775 0.9925 BFGS: 388 18:47:58 -71.016776 0.9927 BFGS: 389 18:47:59 -71.013539 1.0072 BFGS: 390 18:47:59 -71.013580 1.0010 BFGS: 391 18:48:00 -71.016555 0.9751 BFGS: 392 18:48:01 -71.016758 0.9914 BFGS: 393 18:48:02 -71.013284 1.0219 BFGS: 394 18:48:03 -71.013504 1.0046 BFGS: 395 18:48:03 -71.016421 0.9693 BFGS: 396 18:48:03 -71.013609 0.9982 BFGS: 397 18:48:05 -71.016710 0.9878 BFGS: 398 18:48:05 -71.016765 0.9916 BFGS: 399 18:48:06 -71.013265 1.0179 BFGS: 400 18:48:07 -71.013483 1.0044 BFGS: 401 18:48:08 -71.016226 0.9669 BFGS: 402 18:48:09 -71.016776 0.9906 BFGS: 403 18:48:09 -71.013086 1.0203 BFGS: 404 18:48:11 -71.013426 1.0047 BFGS: 405 18:48:11 -71.016065 0.9649 BFGS: 406 18:48:12 -71.013612 0.9969 BFGS: 407 18:48:13 -71.016643 0.9861 BFGS: 408 18:48:14 -71.016744 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-71.018630 0.9941 BFGS: 9823 20:22:24 -71.014634 0.9812 BFGS: 9824 20:22:24 -71.015678 0.9939 BFGS: 9825 20:22:25 -71.016492 1.0056 BFGS: 9826 20:22:26 -71.018632 0.9941 BFGS: 9827 20:22:26 -71.014637 0.9812 BFGS: 9828 20:22:27 -71.015681 0.9939 BFGS: 9829 20:22:28 -71.016494 1.0056 BFGS: 9830 20:22:28 -71.018634 0.9941 BFGS: 9831 20:22:29 -71.014640 0.9812 BFGS: 9832 20:22:29 -71.015684 0.9939 BFGS: 9833 20:22:29 -71.016496 1.0056 BFGS: 9834 20:22:30 -71.018636 0.9941 BFGS: 9835 20:22:31 -71.014643 0.9812 BFGS: 9836 20:22:31 -71.015687 0.9939 BFGS: 9837 20:22:32 -71.016497 1.0056 BFGS: 9838 20:22:32 -71.018638 0.9941 BFGS: 9839 20:22:32 -71.014646 0.9812 BFGS: 9840 20:22:32 -71.015691 0.9939 BFGS: 9841 20:22:32 -71.016499 1.0056 BFGS: 9842 20:22:32 -71.018641 0.9941 BFGS: 9843 20:22:32 -71.014648 0.9812 BFGS: 9844 20:22:33 -71.015694 0.9939 BFGS: 9845 20:22:33 -71.016501 1.0056 BFGS: 9846 20:22:34 -71.018643 0.9941 BFGS: 9847 20:22:34 -71.014651 0.9812 BFGS: 9848 20:22:35 -71.015697 0.9939 BFGS: 9849 20:22:35 -71.016503 1.0056 BFGS: 9850 20:22:36 -71.018645 0.9941 BFGS: 9851 20:22:36 -71.014654 0.9812 BFGS: 9852 20:22:37 -71.015700 0.9939 BFGS: 9853 20:22:38 -71.016505 1.0056 BFGS: 9854 20:22:38 -71.018647 0.9941 BFGS: 9855 20:22:39 -71.014657 0.9812 BFGS: 9856 20:22:40 -71.015703 0.9939 BFGS: 9857 20:22:40 -71.016507 1.0056 BFGS: 9858 20:22:41 -71.018649 0.9941 BFGS: 9859 20:22:41 -71.014660 0.9812 BFGS: 9860 20:22:42 -71.015706 0.9939 BFGS: 9861 20:22:43 -71.016509 1.0056 BFGS: 9862 20:22:44 -71.018651 0.9941 BFGS: 9863 20:22:44 -71.014663 0.9812 BFGS: 9864 20:22:44 -71.015710 0.9939 BFGS: 9865 20:22:45 -71.016511 1.0056 BFGS: 9866 20:22:46 -71.018654 0.9941 BFGS: 9867 20:22:46 -71.014666 0.9812 BFGS: 9868 20:22:47 -71.015713 0.9939 BFGS: 9869 20:22:48 -71.016513 1.0056 BFGS: 9870 20:22:48 -71.018656 0.9941 BFGS: 9871 20:22:49 -71.014669 0.9812 BFGS: 9872 20:22:50 -71.015716 0.9939 BFGS: 9873 20:22:50 -71.016514 1.0056 BFGS: 9874 20:22:51 -71.018658 0.9941 BFGS: 9875 20:22:51 -71.014672 0.9812 BFGS: 9876 20:22:52 -71.015719 0.9939 BFGS: 9877 20:22:52 -71.016516 1.0056 BFGS: 9878 20:22:52 -71.018660 0.9941 BFGS: 9879 20:22:53 -71.014675 0.9812 BFGS: 9880 20:22:53 -71.015723 0.9939 BFGS: 9881 20:22:54 -71.016518 1.0056 BFGS: 9882 20:22:55 -71.018662 0.9941 BFGS: 9883 20:22:55 -71.014678 0.9812 BFGS: 9884 20:22:56 -71.015726 0.9939 BFGS: 9885 20:22:57 -71.016520 1.0056 BFGS: 9886 20:22:57 -71.018664 0.9941 BFGS: 9887 20:22:58 -71.014681 0.9812 BFGS: 9888 20:22:58 -71.015729 0.9939 BFGS: 9889 20:22:59 -71.016522 1.0056 BFGS: 9890 20:23:00 -71.018667 0.9941 BFGS: 9891 20:23:01 -71.014684 0.9812 BFGS: 9892 20:23:01 -71.015732 0.9939 BFGS: 9893 20:23:01 -71.016524 1.0056 BFGS: 9894 20:23:01 -71.018669 0.9941 BFGS: 9895 20:23:01 -71.014687 0.9812 BFGS: 9896 20:23:01 -71.015735 0.9939 BFGS: 9897 20:23:01 -71.016526 1.0056 BFGS: 9898 20:23:01 -71.018671 0.9941 BFGS: 9899 20:23:02 -71.014690 0.9812 BFGS: 9900 20:23:03 -71.015739 0.9939 BFGS: 9901 20:23:03 -71.016528 1.0056 BFGS: 9902 20:23:04 -71.018673 0.9941 BFGS: 9903 20:23:04 -71.014693 0.9812 BFGS: 9904 20:23:05 -71.015742 0.9939 BFGS: 9905 20:23:05 -71.016530 1.0056 BFGS: 9906 20:23:06 -71.018676 0.9941 BFGS: 9907 20:23:06 -71.014696 0.9812 BFGS: 9908 20:23:07 -71.015745 0.9939 BFGS: 9909 20:23:08 -71.016532 1.0056 BFGS: 9910 20:23:09 -71.018678 0.9941 BFGS: 9911 20:23:09 -71.014699 0.9812 BFGS: 9912 20:23:10 -71.015749 0.9939 BFGS: 9913 20:23:10 -71.016534 1.0056 BFGS: 9914 20:23:11 -71.018680 0.9941 BFGS: 9915 20:23:11 -71.014702 0.9812 BFGS: 9916 20:23:12 -71.015752 0.9939 BFGS: 9917 20:23:13 -71.016536 1.0056 BFGS: 9918 20:23:13 -71.018682 0.9941 BFGS: 9919 20:23:13 -71.014705 0.9812 BFGS: 9920 20:23:14 -71.015755 0.9939 BFGS: 9921 20:23:15 -71.016538 1.0056 BFGS: 9922 20:23:15 -71.018685 0.9941 BFGS: 9923 20:23:16 -71.014708 0.9812 BFGS: 9924 20:23:17 -71.015758 0.9939 BFGS: 9925 20:23:17 -71.016540 1.0056 BFGS: 9926 20:23:18 -71.018687 0.9941 BFGS: 9927 20:23:19 -71.014711 0.9812 BFGS: 9928 20:23:19 -71.015762 0.9939 BFGS: 9929 20:23:20 -71.016542 1.0056 BFGS: 9930 20:23:21 -71.018689 0.9941 BFGS: 9931 20:23:21 -71.014714 0.9812 BFGS: 9932 20:23:22 -71.015765 0.9939 BFGS: 9933 20:23:23 -71.016543 1.0056 BFGS: 9934 20:23:23 -71.018691 0.9941 BFGS: 9935 20:23:24 -71.014717 0.9812 BFGS: 9936 20:23:24 -71.015768 0.9939 BFGS: 9937 20:23:24 -71.016545 1.0056 BFGS: 9938 20:23:24 -71.018694 0.9941 BFGS: 9939 20:23:24 -71.014720 0.9812 BFGS: 9940 20:23:24 -71.015772 0.9939 BFGS: 9941 20:23:25 -71.016547 1.0056 BFGS: 9942 20:23:26 -71.018696 0.9941 BFGS: 9943 20:23:26 -71.014723 0.9812 BFGS: 9944 20:23:27 -71.015775 0.9939 BFGS: 9945 20:23:27 -71.016549 1.0056 BFGS: 9946 20:23:28 -71.018698 0.9941 BFGS: 9947 20:23:28 -71.014727 0.9812 BFGS: 9948 20:23:29 -71.015778 0.9939 BFGS: 9949 20:23:30 -71.016551 1.0056 BFGS: 9950 20:23:31 -71.018700 0.9941 BFGS: 9951 20:23:31 -71.014730 0.9812 BFGS: 9952 20:23:32 -71.015782 0.9939 BFGS: 9953 20:23:33 -71.016553 1.0056 BFGS: 9954 20:23:33 -71.018703 0.9941 BFGS: 9955 20:23:34 -71.014733 0.9812 BFGS: 9956 20:23:35 -71.015785 0.9939 BFGS: 9957 20:23:36 -71.016555 1.0056 BFGS: 9958 20:23:37 -71.018705 0.9941 BFGS: 9959 20:23:37 -71.014736 0.9812 BFGS: 9960 20:23:38 -71.015788 0.9939 BFGS: 9961 20:23:39 -71.016557 1.0056 BFGS: 9962 20:23:40 -71.018707 0.9941 BFGS: 9963 20:23:40 -71.014739 0.9812 BFGS: 9964 20:23:41 -71.015792 0.9939 BFGS: 9965 20:23:42 -71.016559 1.0056 BFGS: 9966 20:23:42 -71.018710 0.9941 BFGS: 9967 20:23:43 -71.014742 0.9812 BFGS: 9968 20:23:44 -71.015795 0.9939 BFGS: 9969 20:23:44 -71.016561 1.0056 BFGS: 9970 20:23:44 -71.018712 0.9941 BFGS: 9971 20:23:44 -71.014745 0.9812 BFGS: 9972 20:23:45 -71.015799 0.9939 BFGS: 9973 20:23:45 -71.016563 1.0056 BFGS: 9974 20:23:45 -71.018714 0.9941 BFGS: 9975 20:23:46 -71.014748 0.9812 BFGS: 9976 20:23:47 -71.015802 0.9939 BFGS: 9977 20:23:47 -71.016565 1.0056 BFGS: 9978 20:23:48 -71.018716 0.9941 BFGS: 9979 20:23:48 -71.014752 0.9812 BFGS: 9980 20:23:49 -71.015805 0.9939 BFGS: 9981 20:23:49 -71.016567 1.0056 BFGS: 9982 20:23:50 -71.018719 0.9941 BFGS: 9983 20:23:51 -71.014755 0.9812 BFGS: 9984 20:23:51 -71.015809 0.9939 BFGS: 9985 20:23:52 -71.016569 1.0056 BFGS: 9986 20:23:53 -71.018721 0.9941 BFGS: 9987 20:23:54 -71.014758 0.9812 BFGS: 9988 20:23:54 -71.015812 0.9939 BFGS: 9989 20:23:55 -71.016572 1.0056 BFGS: 9990 20:23:55 -71.018723 0.9941 BFGS: 9991 20:23:56 -71.014761 0.9812 BFGS: 9992 20:23:56 -71.015816 0.9939 BFGS: 9993 20:23:57 -71.016574 1.0056 BFGS: 9994 20:23:57 -71.018726 0.9941 BFGS: 9995 20:23:57 -71.014764 0.9812 BFGS: 9996 20:23:58 -71.015819 0.9939 BFGS: 9997 20:23:59 -71.016576 1.0056 BFGS: 9998 20:24:00 -71.018728 0.9941 BFGS: 9999 20:24:00 -71.014767 0.9812 BFGS: 10000 20:24:01 -71.015823 0.9939 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