element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B4CD2_mC36_12_2i_2j_g_j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2251', '1.2903187', '0.96869339', '149.7438', '0.78832514', '0.36112829', '0.6423501', '0.10453409', '0.53958345', '0.56409415', '0.23170455', '0.1584382', '0.3044708', '0.34347509', '0.86405912', '0.46034291', '0.89260768', '0.68270919'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.28122181 0. 0.92009352] [0.43504936 0. 0.33051527] [0.09434405 0.73170455 0.0302499 ] [0.05958832 0.84347509 0.25511752] [0. 0.78832514 0. ] [0.72236628 0.39260768 0.76202337]] spacegroup = 12 cell = [[9.7547, 0, 0], [0, 10.613, 0], [-2.5419056847406, 0, 3.3850698264413]] ========================================= Step Time Energy fmax BFGS: 0 22:13:02 -160.051745 16.809576 BFGS: 1 22:13:02 -162.004997 6.455494 BFGS: 2 22:13:02 -163.978695 4.790016 BFGS: 3 22:13:03 -165.694881 2.977323 BFGS: 4 22:13:03 -167.260691 3.870553 BFGS: 5 22:13:03 -167.998771 4.845452 BFGS: 6 22:13:03 -168.255534 6.890812 BFGS: 7 22:13:03 -169.283138 3.867012 BFGS: 8 22:13:03 -169.912165 4.619321 BFGS: 9 22:13:03 -170.374581 5.507013 BFGS: 10 22:13:03 -170.799470 1.899879 BFGS: 11 22:13:03 -171.078966 1.722610 BFGS: 12 22:13:03 -171.294274 3.194885 BFGS: 13 22:13:03 -171.505702 1.709095 BFGS: 14 22:13:03 -171.657155 1.665897 BFGS: 15 22:13:03 -171.788778 1.162470 BFGS: 16 22:13:03 -171.901548 0.901236 BFGS: 17 22:13:03 -172.003720 0.740520 BFGS: 18 22:13:03 -172.100768 0.551176 BFGS: 19 22:13:04 -172.184360 0.615136 BFGS: 20 22:13:04 -172.262778 0.632265 BFGS: 21 22:13:04 -172.337707 0.691068 BFGS: 22 22:13:04 -172.411469 0.660726 BFGS: 23 22:13:04 -172.489994 0.681620 BFGS: 24 22:13:04 -172.590725 0.995010 BFGS: 25 22:13:04 -172.680258 0.977646 BFGS: 26 22:13:04 -172.777704 1.006185 BFGS: 27 22:13:04 -172.861680 0.922544 BFGS: 28 22:13:05 -172.928175 0.743118 BFGS: 29 22:13:06 -172.984411 0.600079 BFGS: 30 22:13:07 -173.036492 0.540810 BFGS: 31 22:13:08 -173.078030 0.445844 BFGS: 32 22:13:08 -173.127894 0.645956 BFGS: 33 22:13:09 -173.165157 0.898347 BFGS: 34 22:13:10 -173.203701 0.861395 BFGS: 35 22:13:10 -173.232462 0.421935 BFGS: 36 22:13:11 -173.260232 1.040315 BFGS: 37 22:13:12 -173.306429 0.814817 BFGS: 38 22:13:12 -173.347512 1.090234 BFGS: 39 22:13:13 -173.388916 1.193583 BFGS: 40 22:13:13 -173.427659 1.217014 BFGS: 41 22:13:14 -173.465529 1.199075 BFGS: 42 22:13:15 -173.496410 1.163225 BFGS: 43 22:13:16 -173.526505 1.098484 BFGS: 44 22:13:17 -173.560435 1.041763 BFGS: 45 22:13:18 -173.593995 0.985315 BFGS: 46 22:13:19 -173.625616 0.924573 BFGS: 47 22:13:20 -173.656391 0.865758 BFGS: 48 22:13:21 -173.685762 0.806791 BFGS: 49 22:13:22 -173.714181 0.750287 BFGS: 50 22:13:23 -173.741422 0.695131 BFGS: 51 22:13:23 -173.767727 0.642496 BFGS: 52 22:13:24 -173.792993 0.591649 BFGS: 53 22:13:25 -173.822054 1.005269 BFGS: 54 22:13:26 -173.845320 0.496472 BFGS: 55 22:13:27 -173.867679 0.450307 BFGS: 56 22:13:27 -173.889258 0.407355 BFGS: 57 22:13:28 -173.909988 0.366538 BFGS: 58 22:13:29 -173.930016 0.328227 BFGS: 59 22:13:30 -173.949248 0.292549 BFGS: 60 22:13:31 -173.967829 0.293879 BFGS: 61 22:13:32 -173.985701 0.295742 BFGS: 62 22:13:33 -174.002996 0.299097 BFGS: 63 22:13:34 -174.019601 0.303285 BFGS: 64 22:13:35 -174.043279 0.308202 BFGS: 65 22:13:35 -174.064057 0.313586 BFGS: 66 22:13:36 -174.078800 0.319494 BFGS: 67 22:13:37 -174.093188 0.939639 BFGS: 68 22:13:38 -174.112665 0.349169 BFGS: 69 22:13:39 -174.125933 0.341316 BFGS: 70 22:13:39 -174.143621 0.357770 BFGS: 71 22:13:40 -174.158523 0.362614 BFGS: 72 22:13:41 -174.170740 0.929405 BFGS: 73 22:13:42 -174.183327 0.389896 BFGS: 74 22:13:43 -174.195259 0.397890 BFGS: 75 22:13:44 -174.206838 0.405382 BFGS: 76 22:13:45 -174.218898 0.420375 BFGS: 77 22:13:46 -174.230041 0.417979 BFGS: 78 22:13:47 -174.242059 0.914828 BFGS: 79 22:13:47 -174.253752 0.435767 BFGS: 80 22:13:48 -174.265974 0.909940 BFGS: 81 22:13:49 -174.278481 0.453017 BFGS: 82 22:13:50 -174.291417 0.908079 BFGS: 83 22:13:51 -174.304969 0.464146 BFGS: 84 22:13:52 -174.321380 0.905481 BFGS: 85 22:13:53 -174.346937 0.906438 BFGS: 86 22:13:54 -174.366090 0.908355 BFGS: 87 22:13:55 -174.386648 0.909843 BFGS: 88 22:13:56 -174.408086 0.908727 BFGS: 89 22:13:57 -174.438051 0.908428 BFGS: 90 22:13:58 -174.460799 0.908465 BFGS: 91 22:13:59 -174.484359 0.908457 BFGS: 92 22:14:00 -174.508220 0.426666 BFGS: 93 22:14:01 -174.532381 0.914007 BFGS: 94 22:14:02 -174.556465 0.912383 BFGS: 95 22:14:03 -174.580371 0.917508 BFGS: 96 22:14:04 -174.600494 0.318068 BFGS: 97 22:14:05 -174.634522 0.933483 BFGS: 98 22:14:06 -174.648426 0.218259 BFGS: 99 22:14:06 -174.658235 0.275152 BFGS: 100 22:14:08 -174.673042 0.217167 BFGS: 101 22:14:09 -174.685843 0.319984 BFGS: 102 22:14:10 -174.699548 0.358854 BFGS: 103 22:14:11 -174.707811 0.273475 BFGS: 104 22:14:12 -174.719673 0.197957 BFGS: 105 22:14:13 -174.736412 0.370759 BFGS: 106 22:14:14 -174.751360 0.526629 BFGS: 107 22:14:15 -174.773530 0.565047 BFGS: 108 22:14:15 -174.784333 0.488116 BFGS: 109 22:14:16 -174.793238 0.335756 BFGS: 110 22:14:17 -174.800547 0.291396 BFGS: 111 22:14:18 -174.804852 0.301358 BFGS: 112 22:14:19 -174.806837 0.313055 BFGS: 113 22:14:19 -174.810445 0.322639 BFGS: 114 22:14:20 -174.817681 0.326413 BFGS: 115 22:14:21 -174.823730 0.758965 BFGS: 116 22:14:22 -174.828906 0.326522 BFGS: 117 22:14:23 -174.833175 0.762801 BFGS: 118 22:14:23 -174.837109 0.781318 BFGS: 119 22:14:24 -174.841119 0.781866 BFGS: 120 22:14:25 -174.849782 0.788316 BFGS: 121 22:14:26 -174.855350 0.771627 BFGS: 122 22:14:27 -174.857456 0.259560 BFGS: 123 22:14:28 -174.861194 0.754327 BFGS: 124 22:14:29 -174.858176 0.271633 BFGS: 125 22:14:30 -174.869202 0.276975 BFGS: 126 22:14:31 -174.870898 0.271829 BFGS: 127 22:14:31 -174.871691 0.264331 BFGS: 128 22:14:32 -174.872101 0.264828 BFGS: 129 22:14:33 -174.872346 0.772847 BFGS: 130 22:14:34 -174.872586 0.272134 BFGS: 131 22:14:35 -174.872839 0.271037 BFGS: 132 22:14:36 -174.873430 0.766924 BFGS: 133 22:14:36 -174.874197 0.768119 BFGS: 134 22:14:38 -174.865347 0.766947 BFGS: 135 22:14:40 -174.867559 0.298600 BFGS: 136 22:14:41 -174.869088 0.306646 BFGS: 137 22:14:42 -174.872755 0.306524 BFGS: 138 22:14:43 -174.871898 0.303315 BFGS: 139 22:14:44 -174.877153 0.298643 BFGS: 140 22:14:45 -174.878780 0.296331 BFGS: 141 22:14:46 -174.880606 0.297987 BFGS: 142 22:14:46 -174.884335 0.299942 BFGS: 143 22:14:47 -174.892137 0.301074 BFGS: 144 22:14:48 -174.894767 0.301023 BFGS: 145 22:14:50 -174.897438 0.300668 BFGS: 146 22:14:52 -174.900008 0.299933 BFGS: 147 22:14:53 -174.902474 0.299151 BFGS: 148 22:14:54 -174.904771 0.298351 BFGS: 149 22:14:55 -174.906845 0.297524 BFGS: 150 22:14:56 -174.908655 0.296681 BFGS: 151 22:14:58 -174.910173 0.295819 BFGS: 152 22:14:59 -174.911375 0.294930 BFGS: 153 22:15:00 -174.912241 0.293983 BFGS: 154 22:15:01 -174.912754 0.292913 BFGS: 155 22:15:02 -174.912890 0.292140 BFGS: 156 22:15:03 -174.912928 0.291844 BFGS: 157 22:15:04 -174.912986 0.291251 BFGS: 158 22:15:04 -174.913003 0.290944 BFGS: 159 22:15:05 -174.913016 0.290558 BFGS: 160 22:15:06 -174.913025 0.290119 BFGS: 161 22:15:07 -174.913035 0.289538 BFGS: 162 22:15:08 -174.912935 0.717215 BFGS: 163 22:15:09 -174.913055 0.289366 BFGS: 164 22:15:10 -174.913071 0.289251 BFGS: 165 22:15:10 -174.912866 0.718065 BFGS: 166 22:15:11 -174.913058 0.717189 BFGS: 167 22:15:12 -174.912271 0.294862 BFGS: 168 22:15:12 -174.912826 0.291556 BFGS: 169 22:15:13 -174.912694 0.718692 BFGS: 170 22:15:13 -174.913017 0.289823 BFGS: 171 22:15:14 -174.913095 0.288978 BFGS: 172 22:15:14 -174.911574 0.723306 BFGS: 173 22:15:15 -174.912833 0.718261 BFGS: 174 22:15:16 -174.912031 0.298686 BFGS: 175 22:15:17 -174.912632 0.293486 BFGS: 176 22:15:17 -174.911858 0.722167 BFGS: 177 22:15:18 -174.912982 0.289952 BFGS: 178 22:15:18 -174.913060 0.717248 BFGS: 179 22:15:19 -174.913037 0.289554 BFGS: 180 22:15:20 -174.913073 0.289226 BFGS: 181 22:15:21 -174.908608 0.737426 BFGS: 182 22:15:22 -174.912088 0.721556 BFGS: 183 22:15:22 -174.911487 0.304335 BFGS: 184 22:15:23 -174.912312 0.296247 BFGS: 185 22:15:23 -174.910360 0.728941 BFGS: 186 22:15:24 -174.912964 0.289755 BFGS: 187 22:15:26 -174.912638 0.719121 BFGS: 188 22:15:27 -174.913083 0.288862 BFGS: 189 22:15:28 -174.913058 0.717274 BFGS: 190 22:15:28 -174.913107 0.288849 BFGS: 191 22:15:30 -174.913124 0.288759 BFGS: 192 22:15:31 -174.906377 0.760078 BFGS: 193 22:15:32 -174.911225 0.725680 BFGS: 194 22:15:32 -174.911002 0.306532 BFGS: 195 22:15:33 -174.912024 0.298148 BFGS: 196 22:15:34 -174.909038 0.737958 BFGS: 197 22:15:35 -174.912957 0.289678 BFGS: 198 22:15:35 -174.912176 0.721156 BFGS: 199 22:15:36 -174.913096 0.717054 BFGS: 200 22:15:37 -174.910101 0.319195 BFGS: 201 22:15:38 -174.911186 0.307594 BFGS: 202 22:15:39 -174.910919 0.726413 BFGS: 203 22:15:40 -174.912182 0.297561 BFGS: 204 22:15:41 -174.912810 0.291271 BFGS: 205 22:15:41 -174.907405 0.743776 BFGS: 206 22:15:42 -174.911921 0.722270 BFGS: 207 22:15:43 -174.910720 0.313982 BFGS: 208 22:15:43 -174.911747 0.302212 BFGS: 209 22:15:44 -174.909805 0.731590 BFGS: 210 22:15:45 -174.912689 0.292387 BFGS: 211 22:15:46 -174.912782 0.718448 BFGS: 212 22:15:47 -174.912883 0.290611 BFGS: 213 22:15:48 -174.913012 0.289390 BFGS: 214 22:15:48 -174.907082 0.747163 BFGS: 215 22:15:49 -174.911541 0.724089 BFGS: 216 22:15:50 -174.910979 0.309634 BFGS: 217 22:15:50 -174.911963 0.299708 BFGS: 218 22:15:51 -174.909486 0.733631 BFGS: 219 22:15:51 -174.912869 0.290623 BFGS: 220 22:15:52 -174.912428 0.720041 BFGS: 221 22:15:52 -174.913055 0.288900 BFGS: 222 22:15:53 -174.913035 0.717364 BFGS: 223 22:15:54 -174.913095 0.288691 BFGS: 224 22:15:55 -174.913122 0.288521 BFGS: 225 22:15:56 -174.907281 0.754651 BFGS: 226 22:15:57 -174.911478 0.724850 BFGS: 227 22:15:58 -174.911235 0.304429 BFGS: 228 22:15:59 -174.912147 0.296752 BFGS: 229 22:16:00 -174.909563 0.736240 BFGS: 230 22:16:01 -174.912978 0.289653 BFGS: 231 22:16:02 -174.912301 0.720738 BFGS: 232 22:16:02 -174.913108 0.717023 BFGS: 233 22:16:03 -174.910434 0.312567 BFGS: 234 22:16:04 -174.911397 0.304394 BFGS: 235 22:16:05 -174.911191 0.726039 BFGS: 236 22:16:05 -174.912285 0.296495 BFGS: 237 22:16:06 -174.912849 0.291327 BFGS: 238 22:16:09 -174.908068 0.742156 BFGS: 239 22:16:09 -174.912055 0.721822 BFGS: 240 22:16:10 -174.910985 0.309105 BFGS: 241 22:16:11 -174.911902 0.300309 BFGS: 242 22:16:12 -174.910177 0.730608 BFGS: 243 22:16:13 -174.912750 0.292080 BFGS: 244 22:16:14 -174.912804 0.718382 BFGS: 245 22:16:15 -174.912925 0.290427 BFGS: 246 22:16:16 -174.913043 0.289307 BFGS: 247 22:16:17 -174.907747 0.743529 BFGS: 248 22:16:18 -174.911682 0.723563 BFGS: 249 22:16:19 -174.911222 0.307013 BFGS: 250 22:16:19 -174.912109 0.298337 BFGS: 251 22:16:20 -174.909846 0.732151 BFGS: 252 22:16:21 -174.912929 0.290242 BFGS: 253 22:16:21 -174.912448 0.720016 BFGS: 254 22:16:22 -174.913098 0.288619 BFGS: 255 22:16:23 -174.912987 0.717609 BFGS: 256 22:16:24 -174.913135 0.288358 BFGS: 257 22:16:24 -174.913102 0.717103 BFGS: 258 22:16:25 -174.913139 0.716929 BFGS: 259 22:16:26 -174.910309 0.330323 BFGS: 260 22:16:26 -174.911340 0.311737 BFGS: 261 22:16:27 -174.911163 0.725491 BFGS: 262 22:16:28 -174.912271 0.297908 BFGS: 263 22:16:28 -174.912847 0.290777 BFGS: 264 22:16:28 -174.907951 0.739505 BFGS: 265 22:16:29 -174.912026 0.721982 BFGS: 266 22:16:30 -174.910916 0.316889 BFGS: 267 22:16:31 -174.911876 0.302513 BFGS: 268 22:16:32 -174.910086 0.730203 BFGS: 269 22:16:32 -174.912751 0.291857 BFGS: 270 22:16:33 -174.912789 0.718580 BFGS: 271 22:16:34 -174.912929 0.289978 BFGS: 272 22:16:35 -174.913049 0.288733 BFGS: 273 22:16:36 -174.907565 0.742479 BFGS: 274 22:16:36 -174.911630 0.723716 BFGS: 275 22:16:37 -174.911166 0.308905 BFGS: 276 22:16:38 -174.912081 0.298921 BFGS: 277 22:16:39 -174.909732 0.732116 BFGS: 278 22:16:40 -174.912926 0.290102 BFGS: 279 22:16:40 -174.912433 0.720105 BFGS: 280 22:16:41 -174.913100 0.288394 BFGS: 281 22:16:42 -174.912993 0.717620 BFGS: 282 22:16:43 -174.913137 0.288141 BFGS: 283 22:16:43 -174.913113 0.717089 BFGS: 284 22:16:44 -174.913145 0.288179 BFGS: 285 22:16:45 -174.913139 0.716960 BFGS: 286 22:16:46 -174.913147 0.716909 BFGS: 287 22:16:46 -174.907910 0.586599 BFGS: 288 22:16:47 -174.910816 0.387341 BFGS: 289 22:16:48 -174.909428 0.755854 BFGS: 290 22:16:49 -174.912406 0.301420 BFGS: 291 22:16:50 -174.913067 0.288095 BFGS: 292 22:16:51 -174.904290 0.811980 BFGS: 293 22:16:51 -174.911163 0.732513 BFGS: 294 22:16:52 -174.909836 0.424322 BFGS: 295 22:16:53 -174.911644 0.323884 BFGS: 296 22:16:54 -174.907869 0.762819 BFGS: 297 22:16:54 -174.912867 0.290008 BFGS: 298 22:16:55 -174.912220 0.724285 BFGS: 299 22:16:56 -174.913065 0.287879 BFGS: 300 22:16:57 -174.913011 0.718620 BFGS: 301 22:16:58 -174.913107 0.287450 BFGS: 302 22:16:59 -174.913136 0.287155 BFGS: 303 22:17:00 -174.905051 0.783131 BFGS: 304 22:17:01 -174.911020 0.727134 BFGS: 305 22:17:01 -174.910506 0.322003 BFGS: 306 22:17:02 -174.911791 0.303300 BFGS: 307 22:17:03 -174.908309 0.749831 BFGS: 308 22:17:03 -174.912888 0.289708 BFGS: 309 22:17:04 -174.912191 0.721293 BFGS: 310 22:17:05 -174.913104 0.287852 BFGS: 311 22:17:06 -174.912932 0.717916 BFGS: 312 22:17:06 -174.913150 0.287587 BFGS: 313 22:17:07 -174.913088 0.717260 BFGS: 314 22:17:08 -174.913135 0.717057 BFGS: 315 22:17:09 -174.909319 0.324811 BFGS: 316 22:17:09 -174.910673 0.312229 BFGS: 317 22:17:10 -174.910391 0.729084 BFGS: 318 22:17:11 -174.911904 0.300418 BFGS: 319 22:17:11 -174.912685 0.292693 BFGS: 320 22:17:12 -174.905900 0.751674 BFGS: 321 22:17:13 -174.911802 0.722911 BFGS: 322 22:17:13 -174.910004 0.319680 BFGS: 323 22:17:14 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9880 00:03:33 -174.845779 0.800112 BFGS: 9881 00:03:33 -174.889334 0.481887 BFGS: 9882 00:03:34 -174.839974 1.407903 BFGS: 9883 00:03:34 -174.907712 0.356727 BFGS: 9884 00:03:35 -174.908233 0.739469 BFGS: 9885 00:03:35 -174.910252 0.331165 BFGS: 9886 00:03:35 -174.911805 0.313778 BFGS: 9887 00:03:36 -174.827949 1.586839 BFGS: 9888 00:03:36 -174.901205 0.769321 BFGS: 9889 00:03:37 -174.845763 0.800238 BFGS: 9890 00:03:37 -174.889330 0.481913 BFGS: 9891 00:03:37 -174.839977 1.407910 BFGS: 9892 00:03:38 -174.907711 0.356743 BFGS: 9893 00:03:38 -174.908236 0.739459 BFGS: 9894 00:03:38 -174.910251 0.331178 BFGS: 9895 00:03:39 -174.911804 0.313789 BFGS: 9896 00:03:39 -174.827949 1.586911 BFGS: 9897 00:03:40 -174.901206 0.769312 BFGS: 9898 00:03:40 -174.845747 0.800363 BFGS: 9899 00:03:40 -174.889326 0.481939 BFGS: 9900 00:03:41 -174.839981 1.407918 BFGS: 9901 00:03:41 -174.907709 0.356760 BFGS: 9902 00:03:42 -174.908238 0.739450 BFGS: 9903 00:03:42 -174.910250 0.331192 BFGS: 9904 00:03:42 -174.911803 0.313801 BFGS: 9905 00:03:43 -174.827948 1.586983 BFGS: 9906 00:03:43 -174.901208 0.769304 BFGS: 9907 00:03:43 -174.845732 0.800488 BFGS: 9908 00:03:44 -174.889322 0.481964 BFGS: 9909 00:03:44 -174.839984 1.407926 BFGS: 9910 00:03:44 -174.907708 0.356776 BFGS: 9911 00:03:44 -174.908241 0.739440 BFGS: 9912 00:03:45 -174.910249 0.331205 BFGS: 9913 00:03:45 -174.911802 0.313812 BFGS: 9914 00:03:45 -174.827948 1.587055 BFGS: 9915 00:03:45 -174.901210 0.769296 BFGS: 9916 00:03:46 -174.845716 0.800613 BFGS: 9917 00:03:46 -174.889318 0.481990 BFGS: 9918 00:03:46 -174.839987 1.407933 BFGS: 9919 00:03:47 -174.907706 0.356792 BFGS: 9920 00:03:47 -174.908243 0.739431 BFGS: 9921 00:03:47 -174.910247 0.331218 BFGS: 9922 00:03:48 -174.911800 0.313824 BFGS: 9923 00:03:49 -174.827948 1.587127 BFGS: 9924 00:03:49 -174.901212 0.769288 BFGS: 9925 00:03:49 -174.845700 0.800738 BFGS: 9926 00:03:50 -174.889315 0.482015 BFGS: 9927 00:03:50 -174.839990 1.407940 BFGS: 9928 00:03:50 -174.907704 0.356809 BFGS: 9929 00:03:51 -174.908246 0.739421 BFGS: 9930 00:03:51 -174.910246 0.331231 BFGS: 9931 00:03:51 -174.911799 0.313835 BFGS: 9932 00:03:52 -174.827947 1.587198 BFGS: 9933 00:03:52 -174.901214 0.769280 BFGS: 9934 00:03:53 -174.845685 0.800862 BFGS: 9935 00:03:53 -174.889311 0.482041 BFGS: 9936 00:03:54 -174.839994 1.407947 BFGS: 9937 00:03:54 -174.907703 0.356825 BFGS: 9938 00:03:54 -174.908248 0.739412 BFGS: 9939 00:03:54 -174.910245 0.331244 BFGS: 9940 00:03:55 -174.911798 0.313846 BFGS: 9941 00:03:55 -174.827947 1.587269 BFGS: 9942 00:03:56 -174.901215 0.769272 BFGS: 9943 00:03:56 -174.845669 0.800987 BFGS: 9944 00:03:56 -174.889307 0.482066 BFGS: 9945 00:03:56 -174.839997 1.407954 BFGS: 9946 00:03:57 -174.907701 0.356841 BFGS: 9947 00:03:57 -174.908251 0.739402 BFGS: 9948 00:03:58 -174.910244 0.331258 BFGS: 9949 00:03:58 -174.911797 0.313858 BFGS: 9950 00:03:58 -174.827947 1.587340 BFGS: 9951 00:03:59 -174.901217 0.769265 BFGS: 9952 00:03:59 -174.845654 0.801111 BFGS: 9953 00:04:00 -174.889303 0.482091 BFGS: 9954 00:04:00 -174.840000 1.407961 BFGS: 9955 00:04:00 -174.907700 0.356857 BFGS: 9956 00:04:01 -174.908253 0.739393 BFGS: 9957 00:04:01 -174.910242 0.331271 BFGS: 9958 00:04:01 -174.911796 0.313869 BFGS: 9959 00:04:02 -174.827947 1.587411 BFGS: 9960 00:04:02 -174.901219 0.769257 BFGS: 9961 00:04:02 -174.845638 0.801235 BFGS: 9962 00:04:03 -174.889299 0.482117 BFGS: 9963 00:04:03 -174.840003 1.407968 BFGS: 9964 00:04:04 -174.907698 0.356873 BFGS: 9965 00:04:04 -174.908256 0.739384 BFGS: 9966 00:04:04 -174.910241 0.331284 BFGS: 9967 00:04:05 -174.911795 0.313880 BFGS: 9968 00:04:05 -174.827946 1.587482 BFGS: 9969 00:04:05 -174.901221 0.769249 BFGS: 9970 00:04:06 -174.845623 0.801358 BFGS: 9971 00:04:06 -174.889296 0.482142 BFGS: 9972 00:04:06 -174.840007 1.407975 BFGS: 9973 00:04:07 -174.907697 0.356889 BFGS: 9974 00:04:07 -174.908258 0.739374 BFGS: 9975 00:04:08 -174.910240 0.331297 BFGS: 9976 00:04:08 -174.911794 0.313891 BFGS: 9977 00:04:08 -174.827946 1.587552 BFGS: 9978 00:04:09 -174.901223 0.769241 BFGS: 9979 00:04:09 -174.845607 0.801482 BFGS: 9980 00:04:09 -174.889292 0.482167 BFGS: 9981 00:04:10 -174.840010 1.407982 BFGS: 9982 00:04:10 -174.907695 0.356905 BFGS: 9983 00:04:10 -174.908261 0.739365 BFGS: 9984 00:04:10 -174.910239 0.331310 BFGS: 9985 00:04:11 -174.911793 0.313903 BFGS: 9986 00:04:11 -174.827946 1.587622 BFGS: 9987 00:04:12 -174.901224 0.769233 BFGS: 9988 00:04:12 -174.845592 0.801605 BFGS: 9989 00:04:13 -174.889288 0.482192 BFGS: 9990 00:04:13 -174.840013 1.407988 BFGS: 9991 00:04:13 -174.907694 0.356921 BFGS: 9992 00:04:14 -174.908263 0.739356 BFGS: 9993 00:04:14 -174.910238 0.331323 BFGS: 9994 00:04:15 -174.911792 0.313914 BFGS: 9995 00:04:15 -174.827945 1.587692 BFGS: 9996 00:04:16 -174.901226 0.769225 BFGS: 9997 00:04:16 -174.845577 0.801728 BFGS: 9998 00:04:16 -174.889284 0.482217 BFGS: 9999 00:04:17 -174.840016 1.407995 BFGS: 10000 00:04:17 -174.907692 0.356937 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.40973595161448334 eV/Angstrom Maximum stress component: 0.0004258135268362344 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[2.92142938e-01 2.93509304e-32 9.21070118e-01] [7.07857062e-01 0.00000000e+00 7.89298825e-02] [7.92142938e-01 5.00000000e-01 9.21070118e-01] [2.07857062e-01 5.00000000e-01 7.89298825e-02] [4.38563911e-01 0.00000000e+00 3.27591547e-01] [5.61436089e-01 2.77557711e-32 6.72408453e-01] [9.38563911e-01 5.00000000e-01 3.27591547e-01] [6.14360889e-02 5.00000000e-01 6.72408453e-01] [1.26108680e-01 7.44284980e-01 2.75933439e-02] [8.73891320e-01 7.44284980e-01 9.72406656e-01] [6.26108680e-01 2.44284980e-01 2.75933439e-02] [3.73891320e-01 2.44284980e-01 9.72406656e-01] [8.73891320e-01 2.55715020e-01 9.72406656e-01] [1.26108680e-01 2.55715020e-01 2.75933439e-02] [3.73891320e-01 7.55715020e-01 9.72406656e-01] [6.26108680e-01 7.55715020e-01 2.75933439e-02] [7.22051924e-02 8.90947690e-01 3.06532255e-01] [9.27794808e-01 8.90947690e-01 6.93467745e-01] [5.72205192e-01 3.90947690e-01 3.06532255e-01] [4.27794808e-01 3.90947690e-01 6.93467745e-01] [9.27794808e-01 1.09052310e-01 6.93467745e-01] [7.22051924e-02 1.09052310e-01 3.06532255e-01] [4.27794808e-01 6.09052310e-01 6.93467745e-01] [5.72205192e-01 6.09052310e-01 3.06532255e-01] [9.10513311e-17 8.19401476e-01 1.12796502e-31] [5.00000000e-01 3.19401476e-01 1.00000000e+00] [9.10513311e-17 1.80598524e-01 1.47363173e-31] [5.00000000e-01 6.80598524e-01 1.00000000e+00] [7.29429951e-01 3.74287046e-01 7.48485353e-01] [2.70570049e-01 3.74287046e-01 2.51514647e-01] [2.29429951e-01 8.74287046e-01 7.48485353e-01] [7.70570049e-01 8.74287046e-01 2.51514647e-01] [2.70570049e-01 6.25712954e-01 2.51514647e-01] [7.29429951e-01 6.25712954e-01 7.48485353e-01] [7.70570049e-01 1.25712954e-01 2.51514647e-01] [2.29429951e-01 1.25712954e-01 7.48485353e-01]] cellpar = Cell([[8.438428056886623, -4.053735112672633e-18, 0.09826258063624083], [-1.3508084700216613e-18, 9.658872285548178, 1.232857518240043e-16], [-2.1716555060452487, 4.2187919918100904e-17, 3.3622681078830197]]) forces = [[ 1.11862315e-01 -4.02955855e-19 -2.74495227e-02] [-1.11862315e-01 4.02955855e-19 2.74495227e-02] [ 1.11862315e-01 -4.02955855e-19 -2.74495227e-02] [-1.11862315e-01 4.02955855e-19 2.74495227e-02] [-4.09735952e-01 -1.77799235e-19 -3.56157507e-02] [ 4.09735952e-01 1.77799235e-19 3.56157507e-02] [-4.09735952e-01 -1.77799235e-19 -3.56157507e-02] [ 4.09735952e-01 1.77799235e-19 3.56157507e-02] [ 9.27378239e-04 -1.30244168e-03 7.03466193e-04] [-9.27378239e-04 -1.30244168e-03 -7.03466193e-04] [ 9.27378239e-04 -1.30244168e-03 7.03466193e-04] [-9.27378239e-04 -1.30244168e-03 -7.03466193e-04] [-9.27378239e-04 1.30244168e-03 -7.03466193e-04] [ 9.27378239e-04 1.30244168e-03 7.03466193e-04] [-9.27378239e-04 1.30244168e-03 -7.03466193e-04] [ 9.27378239e-04 1.30244168e-03 7.03466193e-04] [ 2.21740950e-04 1.40254537e-04 1.88268041e-03] [-2.21740950e-04 1.40254537e-04 -1.88268041e-03] [ 2.21740950e-04 1.40254537e-04 1.88268041e-03] [-2.21740950e-04 1.40254537e-04 -1.88268041e-03] [-2.21740950e-04 -1.40254537e-04 -1.88268041e-03] [ 2.21740950e-04 -1.40254537e-04 1.88268041e-03] [-2.21740950e-04 -1.40254537e-04 -1.88268041e-03] [ 2.21740950e-04 -1.40254537e-04 1.88268041e-03] [ 5.02305386e-23 -3.59170355e-04 -4.58444691e-21] [ 5.02305386e-23 -3.59170355e-04 -4.58444691e-21] [-5.02305386e-23 3.59170355e-04 4.58444691e-21] [-5.02305386e-23 3.59170355e-04 4.58444691e-21] [ 1.85800443e-03 9.62618694e-03 5.78134138e-03] [-1.85800443e-03 9.62618694e-03 -5.78134138e-03] [ 1.85800443e-03 9.62618694e-03 5.78134138e-03] [-1.85800443e-03 9.62618694e-03 -5.78134138e-03] [-1.85800443e-03 -9.62618694e-03 -5.78134138e-03] [ 1.85800443e-03 -9.62618694e-03 5.78134138e-03] [-1.85800443e-03 -9.62618694e-03 -5.78134138e-03] [ 1.85800443e-03 -9.62618694e-03 5.78134138e-03]] stress = [-1.35185820e-04 4.25813527e-04 -4.23018323e-04 -3.19738316e-20 -3.45154745e-04 -2.61232300e-20] energy per atom = -4.804700130513237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0