element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D7_mC92_15_2e_4f_2e2f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'y5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4873', '1.7257667', '0.95356592', '76.0083', '0.11423067', '0.55940419', '0.21477929', '0.46788215', '0.78828735', '0.30342109', '0.92802422', '0.95443443', '0.39011233', '0.82482742', '0.85910214', '0.40904559', '0.067581493', '0.82891989', '0.55910348', '0.67130908', '0.80991174', '0.11098933', '0.92793615', '0.61971467', '0.38508263', '0.89453229', '0.86077231', '0.40215415', '0.24676394', '0.6821827', '0.19057575', '0.87624842', '0.50303627', '0.13219159', '0.01278729', '0.62076908'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.88576933 0.25 ] [0. 0.44059581 0.25 ] [0.69657891 0.92802422 0.04556557] [0.60988767 0.82482742 0.14089786] [0.59095441 0.06758149 0.17108011] [0.44089652 0.67130908 0.19008826] [0. 0.78522071 0.25 ] [0. 0.53211785 0.25 ] [0.88901067 0.92793615 0.38028533] [0.61491737 0.89453229 0.13922769] [0. 0.21171265 0.25 ] [0.59784585 0.24676394 0.3178173 ] [0.80942425 0.87624842 0.49696373] [0.86780841 0.01278729 0.37923092]] spacegroup = 15 cell = [[8.4873, 0, 0], [0, 14.6471, 0], [1.9567846904197, 0, 7.8530809186802]] ========================================= Step Time Energy fmax BFGS: 0 15:11:43 -348.313542 13.575121 BFGS: 1 15:11:43 -357.287302 13.424177 BFGS: 2 15:11:43 -364.805524 8.573960 BFGS: 3 15:11:44 -368.525484 8.656856 BFGS: 4 15:11:44 -374.689905 11.115863 BFGS: 5 15:11:45 -378.147206 7.596729 BFGS: 6 15:11:45 -374.837380 17.664682 BFGS: 7 15:11:45 -375.316496 17.120633 BFGS: 8 15:11:46 -379.429165 10.858946 BFGS: 9 15:11:47 -381.491025 10.547849 BFGS: 10 15:11:47 -379.411523 21.720369 BFGS: 11 15:11:48 -382.833261 4.424104 BFGS: 12 15:11:48 -383.393168 3.335154 BFGS: 13 15:11:49 -383.402570 14.190564 BFGS: 14 15:11:49 -383.889063 1.283986 BFGS: 15 15:11:49 -384.041391 1.794979 BFGS: 16 15:11:50 -384.239684 1.943936 BFGS: 17 15:11:50 -384.363019 3.484870 BFGS: 18 15:11:50 -384.445819 2.522650 BFGS: 19 15:11:51 -384.617701 2.014738 BFGS: 20 15:11:51 -384.789341 0.871834 BFGS: 21 15:11:51 -385.118663 1.196285 BFGS: 22 15:11:52 -385.294930 1.452098 BFGS: 23 15:11:52 -385.453005 1.449042 BFGS: 24 15:11:52 -385.591338 1.414552 BFGS: 25 15:11:52 -385.709431 1.277164 BFGS: 26 15:11:53 -385.814693 1.159346 BFGS: 27 15:11:53 -385.916183 1.013171 BFGS: 28 15:11:54 -386.012654 0.869538 BFGS: 29 15:11:54 -386.108846 0.731158 BFGS: 30 15:11:55 -386.202497 0.589371 BFGS: 31 15:11:55 -386.274642 0.679934 BFGS: 32 15:11:56 -386.372051 0.835069 BFGS: 33 15:11:56 -386.472704 0.981658 BFGS: 34 15:11:56 -386.587970 1.177897 BFGS: 35 15:11:57 -386.754028 1.351353 BFGS: 36 15:11:57 -386.967876 1.430772 BFGS: 37 15:11:58 -387.142796 1.433183 BFGS: 38 15:11:58 -387.313980 1.745153 BFGS: 39 15:11:58 -387.548163 2.030110 BFGS: 40 15:11:59 -387.631151 1.917181 BFGS: 41 15:11:59 -387.845321 1.666237 BFGS: 42 15:12:00 -387.958301 0.962460 BFGS: 43 15:12:00 -388.048679 0.787694 BFGS: 44 15:12:01 -388.110731 0.692846 BFGS: 45 15:12:01 -388.178326 0.742263 BFGS: 46 15:12:02 -388.245503 0.699078 BFGS: 47 15:12:02 -388.312216 0.770235 BFGS: 48 15:12:03 -388.379379 0.909811 BFGS: 49 15:12:03 -388.446358 1.000517 BFGS: 50 15:12:04 -388.516009 1.066880 BFGS: 51 15:12:05 -388.582655 1.106891 BFGS: 52 15:12:06 -388.648683 1.130141 BFGS: 53 15:12:06 -388.713948 1.140258 BFGS: 54 15:12:07 -388.778314 1.140635 BFGS: 55 15:12:08 -388.841674 1.133382 BFGS: 56 15:12:09 -388.903945 1.120441 BFGS: 57 15:12:09 -388.965115 1.102302 BFGS: 58 15:12:10 -389.024902 1.077725 BFGS: 59 15:12:11 -389.083600 1.054123 BFGS: 60 15:12:11 -389.144367 1.028956 BFGS: 61 15:12:12 -389.200733 1.004168 BFGS: 62 15:12:13 -389.255814 0.976237 BFGS: 63 15:12:13 -389.309727 0.948805 BFGS: 64 15:12:14 -389.362414 0.919790 BFGS: 65 15:12:14 -389.425143 0.891682 BFGS: 66 15:12:15 -389.475518 0.862500 BFGS: 67 15:12:15 -389.524804 0.834163 BFGS: 68 15:12:16 -389.572931 0.804449 BFGS: 69 15:12:16 -389.622299 0.777305 BFGS: 70 15:12:17 -389.668312 0.748052 BFGS: 71 15:12:18 -389.716354 0.722664 BFGS: 72 15:12:18 -389.775479 0.692333 BFGS: 73 15:12:19 -389.818441 0.665930 BFGS: 74 15:12:19 -389.860264 0.633748 BFGS: 75 15:12:20 -389.905545 0.614735 BFGS: 76 15:12:20 -389.945892 0.582204 BFGS: 77 15:12:20 -389.989080 0.563617 BFGS: 78 15:12:21 -390.027134 0.531179 BFGS: 79 15:12:21 -390.064781 0.513042 BFGS: 80 15:12:22 -390.101354 0.485955 BFGS: 81 15:12:22 -390.154982 0.465757 BFGS: 82 15:12:22 -390.189645 0.435124 BFGS: 83 15:12:23 -390.223941 0.417306 BFGS: 84 15:12:23 -390.257438 0.395227 BFGS: 85 15:12:24 -390.290280 0.376195 BFGS: 86 15:12:24 -390.322363 0.359076 BFGS: 87 15:12:24 -390.353759 0.352638 BFGS: 88 15:12:25 -390.388284 0.347957 BFGS: 89 15:12:26 -390.418189 0.341362 BFGS: 90 15:12:27 -390.447479 0.336958 BFGS: 91 15:12:27 -390.475917 0.329992 BFGS: 92 15:12:28 -390.503797 0.326694 BFGS: 93 15:12:29 -390.530951 0.318479 BFGS: 94 15:12:29 -390.557526 0.316478 BFGS: 95 15:12:30 -390.588781 0.309646 BFGS: 96 15:12:30 -390.614119 0.307143 BFGS: 97 15:12:31 -390.638846 0.300383 BFGS: 98 15:12:31 -390.662977 0.297554 BFGS: 99 15:12:31 -390.696770 0.291205 BFGS: 100 15:12:32 -390.719777 0.289911 BFGS: 101 15:12:32 -390.742217 0.282883 BFGS: 102 15:12:33 -390.765940 0.280859 BFGS: 103 15:12:33 -390.795634 0.281142 BFGS: 104 15:12:34 -390.816795 0.279707 BFGS: 105 15:12:34 -390.837238 0.269218 BFGS: 106 15:12:34 -390.882814 0.271936 BFGS: 107 15:12:35 -390.902272 0.263572 BFGS: 108 15:12:35 -390.923498 0.261783 BFGS: 109 15:12:35 -390.943032 0.255103 BFGS: 110 15:12:36 -390.960975 0.252608 BFGS: 111 15:12:36 -390.978536 0.256824 BFGS: 112 15:12:36 -390.995534 0.251840 BFGS: 113 15:12:37 -391.012238 0.258351 BFGS: 114 15:12:37 -391.028386 0.252201 BFGS: 115 15:12:37 -391.044295 0.259026 BFGS: 116 15:12:38 -391.059657 0.252255 BFGS: 117 15:12:38 -391.074813 0.258194 BFGS: 118 15:12:39 -391.091281 0.251878 BFGS: 119 15:12:39 -391.105749 0.255566 BFGS: 120 15:12:39 -391.119797 0.251001 BFGS: 121 15:12:40 -391.139675 0.252888 BFGS: 122 15:12:40 -391.153200 0.248815 BFGS: 123 15:12:40 -391.166545 0.248407 BFGS: 124 15:12:41 -391.179620 0.243995 BFGS: 125 15:12:41 -391.192538 0.242632 BFGS: 126 15:12:41 -391.205791 0.237150 BFGS: 127 15:12:42 -391.219931 0.235666 BFGS: 128 15:12:42 -391.236223 0.231322 BFGS: 129 15:12:43 -391.248562 0.226041 BFGS: 130 15:12:43 -391.260696 0.216950 BFGS: 131 15:12:43 -391.272968 0.213559 BFGS: 132 15:12:44 -391.284244 0.211069 BFGS: 133 15:12:44 -391.296301 0.214039 BFGS: 134 15:12:44 -391.308297 0.215473 BFGS: 135 15:12:45 -391.320465 0.217917 BFGS: 136 15:12:45 -391.343574 0.219742 BFGS: 137 15:12:45 -391.355894 0.221856 BFGS: 138 15:12:46 -391.368484 0.223685 BFGS: 139 15:12:46 -391.382245 0.225477 BFGS: 140 15:12:47 -391.395465 0.226657 BFGS: 141 15:12:47 -391.407463 0.228222 BFGS: 142 15:12:47 -391.421483 0.228787 BFGS: 143 15:12:48 -391.450528 0.229979 BFGS: 144 15:12:48 -391.468172 0.230131 BFGS: 145 15:12:48 -391.483949 0.230051 BFGS: 146 15:12:48 -391.500152 0.228799 BFGS: 147 15:12:49 -391.517275 0.227899 BFGS: 148 15:12:49 -391.535333 0.273293 BFGS: 149 15:12:50 -391.554251 0.337743 BFGS: 150 15:12:50 -391.576887 0.401472 BFGS: 151 15:12:50 -391.602227 0.449700 BFGS: 152 15:12:51 -391.619779 0.413651 BFGS: 153 15:12:51 -391.636113 0.339674 BFGS: 154 15:12:51 -391.647822 0.257462 BFGS: 155 15:12:52 -391.657974 0.205599 BFGS: 156 15:12:52 -391.667043 0.202628 BFGS: 157 15:12:52 -391.675142 0.203322 BFGS: 158 15:12:52 -391.680700 0.200501 BFGS: 159 15:12:52 -391.679016 0.200631 BFGS: 160 15:12:52 -391.684609 0.198041 BFGS: 161 15:12:53 -391.690774 0.197817 BFGS: 162 15:12:53 -391.696998 0.195406 BFGS: 163 15:12:53 -391.716046 0.194719 BFGS: 164 15:12:53 -391.723712 0.192136 BFGS: 165 15:12:53 -391.732161 0.190918 BFGS: 166 15:12:53 -391.743130 0.188681 BFGS: 167 15:12:54 -391.758662 0.188433 BFGS: 168 15:12:54 -391.771611 0.188790 BFGS: 169 15:12:54 -391.783553 0.208017 BFGS: 170 15:12:55 -391.792410 0.235655 BFGS: 171 15:12:55 -391.803256 0.256092 BFGS: 172 15:12:55 -391.822693 0.272602 BFGS: 173 15:12:56 -391.832610 0.299923 BFGS: 174 15:12:56 -391.843227 0.306195 BFGS: 175 15:12:56 -391.853758 0.315075 BFGS: 176 15:12:57 -391.864263 0.327192 BFGS: 177 15:12:57 -391.874744 0.336077 BFGS: 178 15:12:57 -391.893370 0.342629 BFGS: 179 15:12:57 -391.903754 0.349365 BFGS: 180 15:12:58 -391.924582 0.352120 BFGS: 181 15:12:58 -391.935021 0.354474 BFGS: 182 15:12:58 -391.945553 0.354881 BFGS: 183 15:12:58 -391.957273 0.354427 BFGS: 184 15:12:59 -391.967847 0.353223 BFGS: 185 15:12:59 -391.978452 0.351222 BFGS: 186 15:12:59 -391.989086 0.348825 BFGS: 187 15:13:00 -391.999749 0.345941 BFGS: 188 15:13:00 -392.015426 0.342657 BFGS: 189 15:13:00 -392.026858 0.339048 BFGS: 190 15:13:01 -392.051371 0.335225 BFGS: 191 15:13:01 -392.062034 0.332376 BFGS: 192 15:13:01 -392.072767 0.329564 BFGS: 193 15:13:01 -392.083599 0.323059 BFGS: 194 15:13:02 -392.094241 0.321918 BFGS: 195 15:13:02 -392.105042 0.317582 BFGS: 196 15:13:02 -392.119561 0.314189 BFGS: 197 15:13:03 -392.130469 0.309472 BFGS: 198 15:13:03 -392.135186 0.305256 BFGS: 199 15:13:03 -392.146006 0.302579 BFGS: 200 15:13:04 -392.156969 0.297898 BFGS: 201 15:13:04 -392.167961 0.293567 BFGS: 202 15:13:04 -392.178998 0.289029 BFGS: 203 15:13:04 -392.190063 0.284504 BFGS: 204 15:13:05 -392.201156 0.279963 BFGS: 205 15:13:05 -392.212271 0.275407 BFGS: 206 15:13:05 -392.223405 0.270863 BFGS: 207 15:13:06 -392.234557 0.266314 BFGS: 208 15:13:06 -392.245723 0.261781 BFGS: 209 15:13:06 -392.256902 0.257255 BFGS: 210 15:13:07 -392.268091 0.252748 BFGS: 211 15:13:07 -392.279289 0.248254 BFGS: 212 15:13:07 -392.290493 0.243891 BFGS: 213 15:13:08 -392.301703 0.240522 BFGS: 214 15:13:08 -392.320289 0.237198 BFGS: 215 15:13:08 -392.331425 0.235195 BFGS: 216 15:13:08 -392.342582 0.231706 BFGS: 217 15:13:09 -392.357091 0.228559 BFGS: 218 15:13:09 -392.372261 0.225464 BFGS: 219 15:13:09 -392.384981 0.222419 BFGS: 220 15:13:09 -392.396134 0.220612 BFGS: 221 15:13:10 -392.407304 0.217172 BFGS: 222 15:13:10 -392.418469 0.214688 BFGS: 223 15:13:11 -392.429634 0.211732 BFGS: 224 15:13:11 -392.463829 0.209183 BFGS: 225 15:13:11 -392.475069 0.217313 BFGS: 226 15:13:12 -392.504471 0.205295 BFGS: 227 15:13:12 -392.516621 0.182487 BFGS: 228 15:13:12 -392.527869 0.171688 BFGS: 229 15:13:13 -392.542766 0.170557 BFGS: 230 15:13:13 -392.554418 0.169539 BFGS: 231 15:13:13 -392.569502 0.169358 BFGS: 232 15:13:14 -392.581297 0.168827 BFGS: 233 15:13:14 -392.599496 0.168794 BFGS: 234 15:13:14 -392.611427 0.169064 BFGS: 235 15:13:14 -392.622183 0.168156 BFGS: 236 15:13:15 -392.634205 0.167670 BFGS: 237 15:13:15 -392.646304 0.166944 BFGS: 238 15:13:15 -392.658431 0.166301 BFGS: 239 15:13:16 -392.669815 0.165563 BFGS: 240 15:13:16 -392.681979 0.164700 BFGS: 241 15:13:16 -392.694142 0.163816 BFGS: 242 15:13:16 -392.706295 0.162832 BFGS: 243 15:13:17 -392.718431 0.161803 BFGS: 244 15:13:17 -392.730543 0.160703 BFGS: 245 15:13:17 -392.742625 0.159553 BFGS: 246 15:13:18 -392.754670 0.158343 BFGS: 247 15:13:18 -392.768962 0.157060 BFGS: 248 15:13:18 -392.780972 0.155966 BFGS: 249 15:13:19 -392.795682 0.154664 BFGS: 250 15:13:19 -392.807545 0.153261 BFGS: 251 15:13:19 -392.819346 0.151888 BFGS: 252 15:13:20 -392.831091 0.150370 BFGS: 253 15:13:20 -392.842778 0.149748 BFGS: 254 15:13:20 -392.854409 0.149614 BFGS: 255 15:13:21 -392.865953 0.149499 BFGS: 256 15:13:21 -392.877428 0.149366 BFGS: 257 15:13:21 -392.889558 0.149244 BFGS: 258 15:13:21 -392.900883 0.149146 BFGS: 259 15:13:22 -392.916107 0.149018 BFGS: 260 15:13:22 -392.927205 0.149272 BFGS: 261 15:13:22 -392.938267 0.149012 BFGS: 262 15:13:22 -392.949245 0.148957 BFGS: 263 15:13:23 -392.960153 0.148826 BFGS: 264 15:13:23 -392.970981 0.148745 BFGS: 265 15:13:23 -392.981730 0.148652 BFGS: 266 15:13:24 -392.992397 0.148579 BFGS: 267 15:13:24 -393.002980 0.148510 BFGS: 268 15:13:24 -393.021811 0.452921 BFGS: 269 15:13:24 -393.035931 0.449406 BFGS: 270 15:13:25 -393.047262 0.445755 BFGS: 271 15:13:25 -393.056698 0.437911 BFGS: 272 15:13:25 -393.057681 0.260085 BFGS: 273 15:13:26 -393.070243 0.151876 BFGS: 274 15:13:26 -393.081549 0.144431 BFGS: 275 15:13:26 -393.092015 0.141913 BFGS: 276 15:13:27 -393.101842 0.140433 BFGS: 277 15:13:27 -393.102727 0.149505 BFGS: 278 15:13:27 -393.111739 0.150565 BFGS: 279 15:13:27 -393.120430 0.153066 BFGS: 280 15:13:28 -393.128916 0.148885 BFGS: 281 15:13:28 -393.137256 0.154033 BFGS: 282 15:13:28 -393.146482 0.158821 BFGS: 283 15:13:29 -393.150559 0.165491 BFGS: 284 15:13:29 -393.159635 0.171685 BFGS: 285 15:13:29 -393.171929 0.182098 BFGS: 286 15:13:29 -393.181258 0.193670 BFGS: 287 15:13:30 -393.190886 0.212617 BFGS: 288 15:13:30 -393.200850 0.229800 BFGS: 289 15:13:30 -393.211168 0.250037 BFGS: 290 15:13:30 -393.221917 0.270702 BFGS: 291 15:13:31 -393.230814 0.222555 BFGS: 292 15:13:31 -393.241537 0.229972 BFGS: 293 15:13:31 -393.249622 0.345131 BFGS: 294 15:13:32 -393.241548 0.249606 BFGS: 295 15:13:32 -393.257036 0.399670 BFGS: 296 15:13:32 -393.274906 0.264109 BFGS: 297 15:13:32 -393.289016 0.268662 BFGS: 298 15:13:33 -393.303797 0.267911 BFGS: 299 15:13:33 -393.320266 0.260097 BFGS: 300 15:13:33 -393.339693 0.251978 BFGS: 301 15:13:34 -393.364070 0.254868 BFGS: 302 15:13:34 -393.382702 0.218999 BFGS: 303 15:13:34 -393.399139 0.212354 BFGS: 304 15:13:35 -393.421366 0.248279 BFGS: 305 15:13:35 -393.441918 0.196723 BFGS: 306 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9863 15:50:10 -393.598343 0.063104 BFGS: 9864 15:50:10 -393.582466 0.137157 BFGS: 9865 15:50:10 -393.583705 0.136092 BFGS: 9866 15:50:10 -393.593278 0.107159 BFGS: 9867 15:50:10 -393.596239 0.091457 BFGS: 9868 15:50:11 -393.579543 0.139980 BFGS: 9869 15:50:11 -393.598515 0.074264 BFGS: 9870 15:50:11 -393.583251 0.136522 BFGS: 9871 15:50:11 -393.598884 0.068879 BFGS: 9872 15:50:11 -393.584101 0.135756 BFGS: 9873 15:50:11 -393.598956 0.067040 BFGS: 9874 15:50:11 -393.598335 0.063558 BFGS: 9875 15:50:11 -393.582595 0.137028 BFGS: 9876 15:50:11 -393.583755 0.136108 BFGS: 9877 15:50:11 -393.593560 0.105465 BFGS: 9878 15:50:11 -393.596345 0.090455 BFGS: 9879 15:50:12 -393.579813 0.138893 BFGS: 9880 15:50:12 -393.598501 0.074405 BFGS: 9881 15:50:12 -393.583358 0.136275 BFGS: 9882 15:50:12 -393.598857 0.069453 BFGS: 9883 15:50:12 -393.598390 0.057228 BFGS: 9884 15:50:12 -393.582264 0.137293 BFGS: 9885 15:50:12 -393.583611 0.136140 BFGS: 9886 15:50:12 -393.593813 0.104152 BFGS: 9887 15:50:12 -393.596491 0.089772 BFGS: 9888 15:50:12 -393.579791 0.139443 BFGS: 9889 15:50:13 -393.598568 0.073706 BFGS: 9890 15:50:13 -393.583283 0.136349 BFGS: 9891 15:50:13 -393.598908 0.068392 BFGS: 9892 15:50:13 -393.584082 0.135690 BFGS: 9893 15:50:13 -393.598975 0.066482 BFGS: 9894 15:50:13 -393.598349 0.062827 BFGS: 9895 15:50:13 -393.582775 0.136972 BFGS: 9896 15:50:13 -393.583794 0.136072 BFGS: 9897 15:50:13 -393.593890 0.104304 BFGS: 9898 15:50:13 -393.596474 0.090079 BFGS: 9899 15:50:14 -393.580121 0.139474 BFGS: 9900 15:50:14 -393.598492 0.074520 BFGS: 9901 15:50:14 -393.583473 0.136293 BFGS: 9902 15:50:14 -393.598830 0.069938 BFGS: 9903 15:50:14 -393.598358 0.062193 BFGS: 9904 15:50:14 -393.581113 0.138125 BFGS: 9905 15:50:14 -393.583272 0.136416 BFGS: 9906 15:50:14 -393.594295 0.101638 BFGS: 9907 15:50:14 -393.596791 0.087937 BFGS: 9908 15:50:14 -393.579633 0.139493 BFGS: 9909 15:50:14 -393.598727 0.071647 BFGS: 9910 15:50:15 -393.583068 0.136543 BFGS: 9911 15:50:15 -393.598365 0.061647 BFGS: 9912 15:50:15 -393.583866 0.135907 BFGS: 9913 15:50:15 -393.584113 0.135704 BFGS: 9914 15:50:15 -393.593619 0.105188 BFGS: 9915 15:50:15 -393.596267 0.091122 BFGS: 9916 15:50:15 -393.580404 0.139072 BFGS: 9917 15:50:15 -393.598343 0.076119 BFGS: 9918 15:50:15 -393.583720 0.136046 BFGS: 9919 15:50:15 -393.598699 0.072081 BFGS: 9920 15:50:16 -393.598907 0.068392 BFGS: 9921 15:50:16 -393.576917 0.141604 BFGS: 9922 15:50:16 -393.582021 0.137462 BFGS: 9923 15:50:16 -393.594987 0.097910 BFGS: 9924 15:50:16 -393.597414 0.083770 BFGS: 9925 15:50:16 -393.578304 0.140577 BFGS: 9926 15:50:16 -393.583828 0.135948 BFGS: 9927 15:50:16 -393.593611 0.105149 BFGS: 9928 15:50:16 -393.596344 0.090843 BFGS: 9929 15:50:16 -393.579963 0.139470 BFGS: 9930 15:50:16 -393.598470 0.074835 BFGS: 9931 15:50:17 -393.583440 0.136336 BFGS: 9932 15:50:17 -393.598824 0.070078 BFGS: 9933 15:50:17 -393.598360 0.062017 BFGS: 9934 15:50:17 -393.581097 0.138447 BFGS: 9935 15:50:17 -393.583265 0.136509 BFGS: 9936 15:50:17 -393.594038 0.103425 BFGS: 9937 15:50:17 -393.596682 0.088766 BFGS: 9938 15:50:17 -393.579436 0.140076 BFGS: 9939 15:50:17 -393.598721 0.071679 BFGS: 9940 15:50:17 -393.583009 0.136721 BFGS: 9941 15:50:18 -393.598371 0.061002 BFGS: 9942 15:50:18 -393.583841 0.135992 BFGS: 9943 15:50:18 -393.584097 0.135766 BFGS: 9944 15:50:18 -393.593406 0.106510 BFGS: 9945 15:50:18 -393.596180 0.091720 BFGS: 9946 15:50:18 -393.580225 0.139442 BFGS: 9947 15:50:18 -393.598344 0.076060 BFGS: 9948 15:50:18 -393.583656 0.136174 BFGS: 9949 15:50:18 -393.598712 0.071855 BFGS: 9950 15:50:18 -393.598926 0.067883 BFGS: 9951 15:50:19 -393.577254 0.141302 BFGS: 9952 15:50:19 -393.582112 0.137413 BFGS: 9953 15:50:19 -393.594730 0.099239 BFGS: 9954 15:50:19 -393.597281 0.084664 BFGS: 9955 15:50:19 -393.578255 0.140580 BFGS: 9956 15:50:19 -393.583920 0.135889 BFGS: 9957 15:50:19 -393.593352 0.106334 BFGS: 9958 15:50:19 -393.596208 0.091594 BFGS: 9959 15:50:19 -393.579915 0.139463 BFGS: 9960 15:50:19 -393.598423 0.075304 BFGS: 9961 15:50:19 -393.583470 0.136310 BFGS: 9962 15:50:20 -393.598792 0.070629 BFGS: 9963 15:50:20 -393.598338 0.063427 BFGS: 9964 15:50:20 -393.580572 0.138755 BFGS: 9965 15:50:20 -393.583121 0.136602 BFGS: 9966 15:50:20 -393.593994 0.103417 BFGS: 9967 15:50:20 -393.596703 0.088534 BFGS: 9968 15:50:20 -393.579196 0.140056 BFGS: 9969 15:50:20 -393.598777 0.070818 BFGS: 9970 15:50:20 -393.582873 0.136786 BFGS: 9971 15:50:20 -393.584101 0.135733 BFGS: 9972 15:50:21 -393.593254 0.107169 BFGS: 9973 15:50:21 -393.596114 0.092114 BFGS: 9974 15:50:21 -393.580118 0.139398 BFGS: 9975 15:50:21 -393.598340 0.076102 BFGS: 9976 15:50:21 -393.583623 0.136171 BFGS: 9977 15:50:21 -393.598716 0.071799 BFGS: 9978 15:50:21 -393.598934 0.067682 BFGS: 9979 15:50:21 -393.577392 0.141034 BFGS: 9980 15:50:21 -393.582150 0.137352 BFGS: 9981 15:50:21 -393.594595 0.099886 BFGS: 9982 15:50:21 -393.597214 0.085098 BFGS: 9983 15:50:22 -393.578214 0.140497 BFGS: 9984 15:50:22 -393.583961 0.135848 BFGS: 9985 15:50:22 -393.593217 0.106909 BFGS: 9986 15:50:22 -393.596139 0.091950 BFGS: 9987 15:50:22 -393.579878 0.139401 BFGS: 9988 15:50:22 -393.598403 0.075510 BFGS: 9989 15:50:22 -393.583478 0.136282 BFGS: 9990 15:50:22 -393.598779 0.070851 BFGS: 9991 15:50:22 -393.598996 0.065589 BFGS: 9992 15:50:22 -393.578916 0.140116 BFGS: 9993 15:50:23 -393.582586 0.137065 BFGS: 9994 15:50:23 -393.594168 0.102422 BFGS: 9995 15:50:23 -393.596920 0.087143 BFGS: 9996 15:50:23 -393.578537 0.140521 BFGS: 9997 15:50:23 -393.598990 0.065808 BFGS: 9998 15:50:23 -393.582471 0.137128 BFGS: 9999 15:50:23 -393.583718 0.136067 BFGS: 10000 15:50:23 -393.593336 0.106800 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.08987938387222916 eV/Angstrom Maximum stress component: 0.0015128363681705757 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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', 'O', 'O', 'O', 'O'] basis = [[1. 0.87289284 0.25 ] [0.5 0.37289284 0.25 ] [1. 0.12710716 0.75 ] [0.5 0.62710716 0.75 ] [1. 0.43659601 0.25 ] [0.5 0.93659601 0.25 ] [1. 0.56340399 0.75 ] [0.5 0.06340399 0.75 ] [0.71943679 0.94569912 0.01775843] [0.28056321 0.94569912 0.48224157] [0.21943679 0.44569912 0.01775843] [0.78056321 0.44569912 0.48224157] [0.28056321 0.05430088 0.98224157] [0.71943679 0.05430088 0.51775843] [0.78056321 0.55430088 0.98224157] [0.21943679 0.55430088 0.51775843] [0.61289622 0.81278224 0.12865157] [0.38710378 0.81278224 0.37134843] [0.11289622 0.31278224 0.12865157] [0.88710378 0.31278224 0.37134843] [0.38710378 0.18721776 0.87134843] [0.61289622 0.18721776 0.62865157] [0.88710378 0.68721776 0.87134843] [0.11289622 0.68721776 0.62865157] [0.61981077 0.06690709 0.12728888] [0.38018923 0.06690709 0.37271112] [0.11981077 0.56690709 0.12728888] [0.88018923 0.56690709 0.37271112] [0.38018923 0.93309291 0.87271112] [0.61981077 0.93309291 0.62728888] [0.88018923 0.43309291 0.87271112] [0.11981077 0.43309291 0.62728888] [0.42930045 0.67134421 0.1833355 ] [0.57069955 0.67134421 0.3166645 ] [0.92930045 0.17134421 0.1833355 ] [0.07069955 0.17134421 0.3166645 ] [0.57069955 0.32865579 0.8166645 ] [0.42930045 0.32865579 0.6833355 ] [0.07069955 0.82865579 0.8166645 ] [0.92930045 0.82865579 0.6833355 ] [1. 0.76140597 0.25 ] [0.5 0.26140597 0.25 ] [1. 0.23859403 0.75 ] [0.5 0.73859403 0.75 ] [1. 0.53183661 0.25 ] [0.5 0.03183661 0.25 ] [1. 0.46816339 0.75 ] [0.5 0.96816339 0.75 ] [0.86968821 0.92257163 0.37747317] [0.13031179 0.92257163 0.12252683] [0.36968821 0.42257163 0.37747317] [0.63031179 0.42257163 0.12252683] [0.13031179 0.07742837 0.62252683] [0.86968821 0.07742837 0.87747317] [0.63031179 0.57742837 0.62252683] [0.36968821 0.57742837 0.87747317] [0.62020702 0.88788159 0.12516473] [0.37979298 0.88788159 0.37483527] [0.12020702 0.38788159 0.12516473] [0.87979298 0.38788159 0.37483527] [0.37979298 0.11211841 0.87483527] [0.62020702 0.11211841 0.62516473] [0.87979298 0.61211841 0.87483527] [0.12020702 0.61211841 0.62516473] [1. 0.21677077 0.25 ] [0.5 0.71677077 0.25 ] [1. 0.78322923 0.75 ] [0.5 0.28322923 0.75 ] [0.60468601 0.21918351 0.34651407] [0.39531399 0.21918351 0.15348593] [0.10468601 0.71918351 0.34651407] [0.89531399 0.71918351 0.15348593] [0.39531399 0.78081649 0.65348593] [0.60468601 0.78081649 0.84651407] [0.89531399 0.28081649 0.65348593] [0.10468601 0.28081649 0.84651407] [0.75476608 0.87238705 0.49655981] [0.24523392 0.87238705 0.00344019] [0.25476608 0.37238705 0.49655981] [0.74523392 0.37238705 0.00344019] [0.24523392 0.12761295 0.50344019] [0.75476608 0.12761295 0.99655981] [0.74523392 0.62761295 0.50344019] [0.25476608 0.62761295 0.99655981] [0.86624609 0.0176696 0.3688561 ] [0.13375391 0.0176696 0.1311439 ] [0.36624609 0.5176696 0.3688561 ] [0.63375391 0.5176696 0.1311439 ] [0.13375391 0.9823304 0.6311439 ] [0.86624609 0.9823304 0.8688561 ] [0.63375391 0.4823304 0.6311439 ] [0.36624609 0.4823304 0.8688561 ]] cellpar = Cell([[7.2478528673842275, 7.090901078294673e-19, -0.1896701239746455], [-1.158023038207355e-18, 13.996549300961266, -8.298329186132528e-18], [1.4272245655728497, -3.6566474412864835e-18, 7.462226338699879]]) forces = [[ 2.09107314e-22 -2.52738814e-03 1.49844856e-21] [ 2.09106294e-22 -2.52738814e-03 1.49844708e-21] [-2.09107314e-22 2.52738814e-03 -1.49844856e-21] [-2.09106294e-22 2.52738814e-03 -1.49844708e-21] [ 9.94129187e-22 -1.20156316e-02 7.12387489e-21] [ 9.94129187e-22 -1.20156316e-02 7.12387489e-21] [-9.94131492e-22 1.20156316e-02 -7.12388695e-21] [-9.94129187e-22 1.20156316e-02 -7.12387489e-21] [-1.81153554e-03 -2.49618445e-03 2.54945129e-03] [ 1.81153554e-03 -2.49618445e-03 -2.54945129e-03] [-1.81153554e-03 -2.49618445e-03 2.54945129e-03] [ 1.81153554e-03 -2.49618445e-03 -2.54945129e-03] [ 1.81153554e-03 2.49618445e-03 -2.54945129e-03] [-1.81153554e-03 2.49618445e-03 2.54945129e-03] [ 1.81153554e-03 2.49618445e-03 -2.54945129e-03] [-1.81153554e-03 2.49618445e-03 2.54945129e-03] [-2.02183154e-04 2.25427918e-03 -2.45086790e-04] [ 2.02183154e-04 2.25427918e-03 2.45086790e-04] [-2.02183154e-04 2.25427918e-03 -2.45086790e-04] [ 2.02183154e-04 2.25427918e-03 2.45086790e-04] [ 2.02183154e-04 -2.25427918e-03 2.45086790e-04] [-2.02183154e-04 -2.25427918e-03 -2.45086790e-04] [ 2.02183154e-04 -2.25427918e-03 2.45086790e-04] [-2.02183154e-04 -2.25427918e-03 -2.45086790e-04] [-2.57681328e-05 6.56275550e-05 -4.92435805e-05] [ 2.57681328e-05 6.56275550e-05 4.92435805e-05] [-2.57681328e-05 6.56275550e-05 -4.92435805e-05] [ 2.57681328e-05 6.56275550e-05 4.92435805e-05] [ 2.57681328e-05 -6.56275550e-05 4.92435805e-05] [-2.57681328e-05 -6.56275550e-05 -4.92435805e-05] [ 2.57681328e-05 -6.56275550e-05 4.92435805e-05] [-2.57681328e-05 -6.56275550e-05 -4.92435805e-05] [-5.06976099e-04 -2.54410139e-06 5.44491712e-04] [ 5.06976099e-04 -2.54410139e-06 -5.44491712e-04] [-5.06976099e-04 -2.54410139e-06 5.44491712e-04] [ 5.06976099e-04 -2.54410139e-06 -5.44491712e-04] [ 5.06976099e-04 2.54410139e-06 -5.44491712e-04] [-5.06976099e-04 2.54410139e-06 5.44491712e-04] [ 5.06976099e-04 2.54410139e-06 -5.44491712e-04] [-5.06976099e-04 2.54410139e-06 5.44491712e-04] [ 1.29406598e-22 -1.56405658e-03 9.27316072e-22] [ 1.29405262e-22 -1.56405658e-03 9.27310049e-22] [-1.29406415e-22 1.56405658e-03 -9.27316077e-22] [-1.29405445e-22 1.56405658e-03 -9.27310044e-22] [ 3.71983378e-22 -4.49598259e-03 2.66560789e-21] [ 3.71982756e-22 -4.49598259e-03 2.66562002e-21] [-3.71983378e-22 4.49598259e-03 -2.66560789e-21] [-3.71985684e-22 4.49598259e-03 -2.66561995e-21] [ 7.04178179e-05 -3.65493454e-04 -5.16376810e-04] [-7.04178179e-05 -3.65493454e-04 5.16376810e-04] [ 7.04178179e-05 -3.65493454e-04 -5.16376810e-04] [-7.04178179e-05 -3.65493454e-04 5.16376810e-04] [-7.04178179e-05 3.65493454e-04 5.16376810e-04] [ 7.04178179e-05 3.65493454e-04 -5.16376810e-04] [-7.04178179e-05 3.65493454e-04 5.16376810e-04] [ 7.04178179e-05 3.65493454e-04 -5.16376810e-04] [ 1.13491203e-02 6.64131790e-02 8.98793839e-02] [-1.13491203e-02 6.64131790e-02 -8.98793839e-02] [ 1.13491203e-02 6.64131790e-02 8.98793839e-02] [-1.13491203e-02 6.64131790e-02 -8.98793839e-02] [-1.13491203e-02 -6.64131790e-02 -8.98793839e-02] [ 1.13491203e-02 -6.64131790e-02 8.98793839e-02] [-1.13491203e-02 -6.64131790e-02 -8.98793839e-02] [ 1.13491203e-02 -6.64131790e-02 8.98793839e-02] [-5.85230600e-24 7.07698034e-05 -4.19583559e-23] [-5.84937862e-24 7.07698034e-05 -4.19584326e-23] [ 5.85230600e-24 -7.07698034e-05 4.19583559e-23] [ 5.84937862e-24 -7.07698034e-05 4.19584326e-23] [-2.22897904e-02 5.97685530e-02 -8.14860727e-02] [ 2.22897904e-02 5.97685530e-02 8.14860727e-02] [-2.22897904e-02 5.97685530e-02 -8.14860727e-02] [ 2.22897904e-02 5.97685530e-02 8.14860727e-02] [ 2.22897904e-02 -5.97685530e-02 8.14860727e-02] [-2.22897904e-02 -5.97685530e-02 -8.14860727e-02] [ 2.22897904e-02 -5.97685530e-02 8.14860727e-02] [-2.22897904e-02 -5.97685530e-02 -8.14860727e-02] [ 1.18300559e-04 -1.58171886e-04 -1.67100118e-04] [-1.18300559e-04 -1.58171886e-04 1.67100118e-04] [ 1.18300559e-04 -1.58171886e-04 -1.67100118e-04] [-1.18300559e-04 -1.58171886e-04 1.67100118e-04] [-1.18300559e-04 1.58171886e-04 1.67100118e-04] [ 1.18300559e-04 1.58171886e-04 -1.67100118e-04] [-1.18300559e-04 1.58171886e-04 1.67100118e-04] [ 1.18300559e-04 1.58171886e-04 -1.67100118e-04] [-2.28412225e-04 -9.66431257e-05 6.70852627e-05] [ 2.28412225e-04 -9.66431257e-05 -6.70852627e-05] [-2.28412225e-04 -9.66431257e-05 6.70852627e-05] [ 2.28412225e-04 -9.66431257e-05 -6.70852627e-05] [ 2.28412225e-04 9.66431257e-05 -6.70852627e-05] [-2.28412225e-04 9.66431257e-05 6.70852627e-05] [ 2.28412225e-04 9.66431257e-05 -6.70852627e-05] [-2.28412225e-04 9.66431257e-05 6.70852627e-05]] stress = [ 6.53227906e-05 -7.08642842e-04 -1.51283637e-03 -7.13821139e-23 -5.03500771e-04 2.16359911e-22] energy per atom = -4.2154427344178345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0