element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C2D2_mP52_14_3e_6e_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1063', '0.77995454', '0.871232', '91.0453', '0.6014843', '0.59810063', '0.68614', '0.74888572', '0.44426051', '0.90916069', '0.89992585', '0.16467324', '0.85314459', '0.8244259', '0.62515415', '0.70932889', '0.67572767', '0.16472496', '0.84123971', '0.60909115', '0.6914612', '0.57527886', '0.89375197', '0.013349463', '0.82021503', '0.65089809', '0.45784432', '0.9867528', '0.84553289', '0.49360228', '0.98084159', '0.73195603', '0.5631165', '0.76058704', '0.76812306', '0.24563114', '0.8690476', '0.48074867', '0.53473651', '0.73298127', '0.020961582', '0.24615494', '0.87263892'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.3985157 0.59810063 0.7123757 ] [0.25111428 0.44426051 0.34195359] [0.10007415 0.16467324 0.24692956] [0.1755741 0.62515415 0.46624521] [0.32427233 0.16472496 0.48303262] [0.39090885 0.6914612 0.81562999] [0.10624803 0.01334946 0.286033 ] [0.34910191 0.45784432 0.36234911] [0.15446711 0.49360228 0.17362552] [0.26804397 0.5631165 0.50745693] [0.23187694 0.24563114 0.36282934] [0.51925133 0.53473651 0.78627006] [0.97903842 0.24615494 0.1063995 ]] spacegroup = 14 cell = [[12.1862, 0, 0], [0, 7.1025, 0], [-5.2732909644031, 0, 5.9275625761981]] ========================================= Step Time Energy fmax BFGS: 0 09:28:41 -233.801932 14.948963 BFGS: 1 09:28:41 -234.786186 16.269265 BFGS: 2 09:28:41 -238.309294 7.876623 BFGS: 3 09:28:41 -240.332497 9.763742 BFGS: 4 09:28:41 -232.853146 30.230060 BFGS: 5 09:28:42 -240.364342 8.750348 BFGS: 6 09:28:42 -241.380928 4.171330 BFGS: 7 09:28:42 -242.013800 6.456884 BFGS: 8 09:28:42 -242.023312 11.667243 BFGS: 9 09:28:42 -242.747549 2.200148 BFGS: 10 09:28:42 -242.908973 2.714821 BFGS: 11 09:28:42 -243.085069 1.141991 BFGS: 12 09:28:42 -243.281882 2.029996 BFGS: 13 09:28:42 -243.380196 2.827491 BFGS: 14 09:28:43 -243.506925 0.960093 BFGS: 15 09:28:43 -243.546211 0.607575 BFGS: 16 09:28:43 -243.572088 0.357092 BFGS: 17 09:28:43 -243.590145 0.293853 BFGS: 18 09:28:43 -243.621473 0.385768 BFGS: 19 09:28:43 -243.648451 0.726482 BFGS: 20 09:28:44 -243.690130 0.428043 BFGS: 21 09:28:44 -243.717012 0.261300 BFGS: 22 09:28:44 -243.723622 0.279377 BFGS: 23 09:28:45 -243.731069 0.173966 BFGS: 24 09:28:45 -243.741121 0.173162 BFGS: 25 09:28:45 -243.751996 0.221034 BFGS: 26 09:28:45 -243.755848 0.263579 BFGS: 27 09:28:46 -243.760895 0.185900 BFGS: 28 09:28:46 -243.769069 0.212750 BFGS: 29 09:28:46 -243.774430 0.258656 BFGS: 30 09:28:46 -243.780184 0.216188 BFGS: 31 09:28:47 -243.786845 0.230066 BFGS: 32 09:28:47 -243.798245 0.284278 BFGS: 33 09:28:47 -243.813407 0.415645 BFGS: 34 09:28:47 -243.827787 0.560493 BFGS: 35 09:28:47 -243.844796 0.649731 BFGS: 36 09:28:48 -243.860094 0.687598 BFGS: 37 09:28:48 -243.875129 0.686650 BFGS: 38 09:28:48 -243.889547 0.655740 BFGS: 39 09:28:48 -243.905647 0.605641 BFGS: 40 09:28:48 -243.926060 0.875855 BFGS: 41 09:28:48 -243.935531 0.245101 BFGS: 42 09:28:49 -243.958298 0.242921 BFGS: 43 09:28:49 -243.968410 0.227395 BFGS: 44 09:28:49 -243.979170 0.456468 BFGS: 45 09:28:50 -243.990010 0.612324 BFGS: 46 09:28:50 -243.999054 0.572703 BFGS: 47 09:28:50 -244.010293 0.630887 BFGS: 48 09:28:50 -244.021156 0.618824 BFGS: 49 09:28:50 -244.031414 0.571113 BFGS: 50 09:28:51 -244.040641 0.504095 BFGS: 51 09:28:51 -244.053517 0.279042 BFGS: 52 09:28:51 -244.061969 0.231087 BFGS: 53 09:28:51 -244.070199 0.205788 BFGS: 54 09:28:51 -244.075028 0.148743 BFGS: 55 09:28:51 -244.081741 0.155090 BFGS: 56 09:28:52 -244.085796 0.214729 BFGS: 57 09:28:52 -244.089855 0.208018 BFGS: 58 09:28:52 -244.097769 0.238474 BFGS: 59 09:28:52 -244.102590 0.331200 BFGS: 60 09:28:53 -244.107549 0.341124 BFGS: 61 09:28:53 -244.113237 0.252087 BFGS: 62 09:28:53 -244.119167 0.145874 BFGS: 63 09:28:53 -244.122784 0.145911 BFGS: 64 09:28:54 -244.124552 0.253953 BFGS: 65 09:28:54 -244.126640 0.338523 BFGS: 66 09:28:54 -244.127896 0.330197 BFGS: 67 09:28:54 -244.132583 0.247190 BFGS: 68 09:28:54 -244.134771 0.237113 BFGS: 69 09:28:55 -244.135547 0.203222 BFGS: 70 09:28:55 -244.136323 0.144303 BFGS: 71 09:28:55 -244.139311 0.172259 BFGS: 72 09:28:56 -244.141471 0.288585 BFGS: 73 09:28:56 -244.143458 0.366777 BFGS: 74 09:28:56 -244.147145 0.298758 BFGS: 75 09:28:56 -244.149881 0.111045 BFGS: 76 09:28:56 -244.151613 0.068325 BFGS: 77 09:28:57 -244.153193 0.199805 BFGS: 78 09:28:57 -244.155102 0.284600 BFGS: 79 09:28:57 -244.157544 0.290292 BFGS: 80 09:28:57 -244.160134 0.186639 BFGS: 81 09:28:57 -244.160245 0.087852 BFGS: 82 09:28:57 -244.162020 0.131159 BFGS: 83 09:28:58 -244.164373 0.217655 BFGS: 84 09:28:58 -244.167511 0.243021 BFGS: 85 09:28:58 -244.173531 0.196764 BFGS: 86 09:28:58 -244.177723 0.158122 BFGS: 87 09:28:58 -244.181801 0.194227 BFGS: 88 09:28:59 -244.185523 0.175163 BFGS: 89 09:28:59 -244.188517 0.100841 BFGS: 90 09:29:00 -244.190677 0.085010 BFGS: 91 09:29:00 -244.195165 0.107239 BFGS: 92 09:29:00 -244.197469 0.172365 BFGS: 93 09:29:01 -244.199867 0.195131 BFGS: 94 09:29:01 -244.201897 0.144741 BFGS: 95 09:29:01 -244.203684 0.073029 BFGS: 96 09:29:02 -244.205076 0.059874 BFGS: 97 09:29:02 -244.206518 0.137593 BFGS: 98 09:29:02 -244.208397 0.181239 BFGS: 99 09:29:02 -244.210800 0.174446 BFGS: 100 09:29:02 -244.213342 0.114355 BFGS: 101 09:29:02 -244.215598 0.070760 BFGS: 102 09:29:03 -244.217695 0.122119 BFGS: 103 09:29:03 -244.220201 0.210582 BFGS: 104 09:29:03 -244.225195 0.265626 BFGS: 105 09:29:04 -244.228381 0.270007 BFGS: 106 09:29:04 -244.231457 0.236682 BFGS: 107 09:29:05 -244.234280 0.182426 BFGS: 108 09:29:05 -244.238826 0.125687 BFGS: 109 09:29:06 -244.241587 0.154329 BFGS: 110 09:29:06 -244.242739 0.146344 BFGS: 111 09:29:07 -244.244501 0.244796 BFGS: 112 09:29:07 -244.248510 0.293257 BFGS: 113 09:29:07 -244.249255 0.218993 BFGS: 114 09:29:07 -244.251300 0.146029 BFGS: 115 09:29:07 -244.255642 0.081123 BFGS: 116 09:29:08 -244.255767 0.072887 BFGS: 117 09:29:08 -244.256315 0.083062 BFGS: 118 09:29:08 -244.255130 0.097741 BFGS: 119 09:29:08 -244.257404 0.108516 BFGS: 120 09:29:08 -244.260813 0.167956 BFGS: 121 09:29:08 -244.261656 0.119345 BFGS: 122 09:29:08 -244.263081 0.067038 BFGS: 123 09:29:08 -244.265798 0.097595 BFGS: 124 09:29:08 -244.265948 0.174052 BFGS: 125 09:29:08 -244.267688 0.118796 BFGS: 126 09:29:09 -244.264258 0.078454 BFGS: 127 09:29:09 -244.266969 0.072040 BFGS: 128 09:29:09 -244.269421 0.055569 BFGS: 129 09:29:09 -244.268749 0.055391 BFGS: 130 09:29:10 -244.267187 0.081018 BFGS: 131 09:29:10 -244.267636 0.080077 BFGS: 132 09:29:10 -244.268720 0.103471 BFGS: 133 09:29:10 -244.267695 0.109717 BFGS: 134 09:29:10 -244.269316 0.080264 BFGS: 135 09:29:10 -244.271990 0.098509 BFGS: 136 09:29:11 -244.270883 0.071090 BFGS: 137 09:29:11 -244.272378 0.050807 BFGS: 138 09:29:11 -244.275490 0.088377 BFGS: 139 09:29:12 -244.275649 0.093859 BFGS: 140 09:29:12 -244.284251 0.113648 BFGS: 141 09:29:12 -244.285003 0.084463 BFGS: 142 09:29:12 -244.288139 0.073496 BFGS: 143 09:29:13 -244.293410 0.104210 BFGS: 144 09:29:13 -244.296351 0.113635 BFGS: 145 09:29:13 -244.296512 0.145774 BFGS: 146 09:29:14 -244.296039 0.131892 BFGS: 147 09:29:14 -244.299443 0.111613 BFGS: 148 09:29:14 -244.301041 0.111407 BFGS: 149 09:29:15 -244.302607 0.110812 BFGS: 150 09:29:15 -244.302935 0.110173 BFGS: 151 09:29:15 -244.306188 0.131269 BFGS: 152 09:29:15 -244.305261 0.199246 BFGS: 153 09:29:16 -244.308090 0.074144 BFGS: 154 09:29:16 -244.310017 0.088058 BFGS: 155 09:29:16 -244.313684 0.099362 BFGS: 156 09:29:17 -244.315741 0.086893 BFGS: 157 09:29:17 -244.308679 0.353636 BFGS: 158 09:29:17 -244.317486 0.061022 BFGS: 159 09:29:18 -244.319573 0.076583 BFGS: 160 09:29:18 -244.311808 0.215599 BFGS: 161 09:29:18 -244.317577 0.124889 BFGS: 162 09:29:19 -244.319837 0.088354 BFGS: 163 09:29:19 -244.318041 0.071606 BFGS: 164 09:29:19 -244.311859 0.268363 BFGS: 165 09:29:20 -244.312089 0.244761 BFGS: 166 09:29:20 -244.318136 0.106962 BFGS: 167 09:29:20 -244.320115 0.082981 BFGS: 168 09:29:21 -244.310436 0.270558 BFGS: 169 09:29:21 -244.320286 0.059630 BFGS: 170 09:29:21 -244.318486 0.055591 BFGS: 171 09:29:22 -244.320391 0.063105 BFGS: 172 09:29:22 -244.320427 0.040085 BFGS: 173 09:29:22 -244.310721 0.273380 BFGS: 174 09:29:22 -244.317310 0.078423 BFGS: 175 09:29:22 -244.318583 0.054082 BFGS: 176 09:29:23 -244.319372 0.076472 BFGS: 177 09:29:23 -244.318641 0.042050 BFGS: 178 09:29:23 -244.318649 0.042730 BFGS: 179 09:29:23 -244.317521 0.075709 BFGS: 180 09:29:24 -244.311512 0.309725 BFGS: 181 09:29:24 -244.320522 0.035673 BFGS: 182 09:29:24 -244.320550 0.036993 BFGS: 183 09:29:24 -244.317530 0.075105 BFGS: 184 09:29:24 -244.319479 0.074786 BFGS: 185 09:29:24 -244.320637 0.035423 BFGS: 186 09:29:24 -244.312827 0.272175 BFGS: 187 09:29:24 -244.319665 0.084537 BFGS: 188 09:29:24 -244.320060 0.078481 BFGS: 189 09:29:25 -244.313845 0.280036 BFGS: 190 09:29:25 -244.314305 0.284460 BFGS: 191 09:29:25 -244.322636 0.048242 BFGS: 192 09:29:25 -244.322974 0.051089 BFGS: 193 09:29:25 -244.322091 0.079152 BFGS: 194 09:29:25 -244.322395 0.078760 BFGS: 195 09:29:25 -244.322828 0.079532 BFGS: 196 09:29:25 -244.324421 0.076645 BFGS: 197 09:29:25 -244.324975 0.099948 BFGS: 198 09:29:25 -244.325561 0.132439 BFGS: 199 09:29:25 -244.324849 0.150515 BFGS: 200 09:29:26 -244.326061 0.183758 BFGS: 201 09:29:26 -244.326100 0.173919 BFGS: 202 09:29:26 -244.325051 0.138991 BFGS: 203 09:29:26 -244.326190 0.167852 BFGS: 204 09:29:26 -244.325135 0.149221 BFGS: 205 09:29:26 -244.325199 0.158066 BFGS: 206 09:29:26 -244.318518 0.115837 BFGS: 207 09:29:26 -244.323529 0.172396 BFGS: 208 09:29:26 -244.317560 0.158022 BFGS: 209 09:29:26 -244.315739 0.171936 BFGS: 210 09:29:26 -244.316864 0.147730 BFGS: 211 09:29:27 -244.315776 0.176464 BFGS: 212 09:29:27 -244.318767 0.105181 BFGS: 213 09:29:27 -244.316947 0.107388 BFGS: 214 09:29:27 -244.317025 0.119848 BFGS: 215 09:29:28 -244.316121 0.163705 BFGS: 216 09:29:28 -244.316613 0.168798 BFGS: 217 09:29:28 -244.317097 0.170626 BFGS: 218 09:29:28 -244.317588 0.171333 BFGS: 219 09:29:28 -244.318079 0.171491 BFGS: 220 09:29:28 -244.318560 0.171366 BFGS: 221 09:29:29 -244.319024 0.171037 BFGS: 222 09:29:29 -244.319463 0.170540 BFGS: 223 09:29:29 -244.320929 0.169944 BFGS: 224 09:29:29 -244.321270 0.166157 BFGS: 225 09:29:30 -244.321596 0.163065 BFGS: 226 09:29:30 -244.321893 0.161543 BFGS: 227 09:29:30 -244.322155 0.161122 BFGS: 228 09:29:30 -244.322375 0.159894 BFGS: 229 09:29:31 -244.322553 0.158415 BFGS: 230 09:29:31 -244.325484 0.155963 BFGS: 231 09:29:31 -244.322637 0.164094 BFGS: 232 09:29:31 -244.322693 0.158752 BFGS: 233 09:29:32 -244.322763 0.147463 BFGS: 234 09:29:32 -244.325849 0.114619 BFGS: 235 09:29:32 -244.322974 0.124279 BFGS: 236 09:29:32 -244.323099 0.118416 BFGS: 237 09:29:32 -244.330912 0.276318 BFGS: 238 09:29:33 -244.334309 0.221951 BFGS: 239 09:29:33 -244.322800 0.225513 BFGS: 240 09:29:33 -244.331295 0.177772 BFGS: 241 09:29:33 -244.331323 0.175843 BFGS: 242 09:29:34 -244.323272 0.165174 BFGS: 243 09:29:34 -244.331361 0.173529 BFGS: 244 09:29:34 -244.331384 0.170362 BFGS: 245 09:29:34 -244.324932 0.190238 BFGS: 246 09:29:34 -244.326508 0.164405 BFGS: 247 09:29:34 -244.330746 0.221397 BFGS: 248 09:29:35 -244.331041 0.196811 BFGS: 249 09:29:35 -244.325705 0.189211 BFGS: 250 09:29:35 -244.331301 0.175745 BFGS: 251 09:29:35 -244.331445 0.162326 BFGS: 252 09:29:35 -244.325087 0.192668 BFGS: 253 09:29:36 -244.326575 0.168910 BFGS: 254 09:29:36 -244.330949 0.204216 BFGS: 255 09:29:36 -244.331198 0.185850 BFGS: 256 09:29:36 -244.326079 0.181462 BFGS: 257 09:29:36 -244.331435 0.168987 BFGS: 258 09:29:37 -244.331572 0.155591 BFGS: 259 09:29:37 -244.325451 0.186239 BFGS: 260 09:29:37 -244.326592 0.170494 BFGS: 261 09:29:37 -244.331120 0.192314 BFGS: 262 09:29:37 -244.331375 0.176314 BFGS: 263 09:29:37 -244.326193 0.179380 BFGS: 264 09:29:38 -244.331628 0.158956 BFGS: 265 09:29:38 -244.323694 0.167886 BFGS: 266 09:29:38 -244.323834 0.159871 BFGS: 267 09:29:38 -244.331067 0.252763 BFGS: 268 09:29:38 -244.331410 0.212283 BFGS: 269 09:29:38 -244.326540 0.187479 BFGS: 270 09:29:38 -244.334792 0.179809 BFGS: 271 09:29:38 -244.331774 0.161726 BFGS: 272 09:29:38 -244.323402 0.205909 BFGS: 273 09:29:38 -244.324049 0.176386 BFGS: 274 09:29:38 -244.334323 0.231945 BFGS: 275 09:29:39 -244.331611 0.194040 BFGS: 276 09:29:39 -244.323613 0.207469 BFGS: 277 09:29:39 -244.335099 0.160650 BFGS: 278 09:29:39 -244.332134 0.143591 BFGS: 279 09:29:39 -244.323035 0.236949 BFGS: 280 09:29:39 -244.323938 0.198798 BFGS: 281 09:29:39 -244.331718 0.195146 BFGS: 282 09:29:39 -244.332187 0.161175 BFGS: 283 09:29:39 -244.323613 0.220990 BFGS: 284 09:29:39 -244.324385 0.191603 BFGS: 285 09:29:39 -244.331834 0.200129 BFGS: 286 09:29:39 -244.332374 0.165910 BFGS: 287 09:29:40 -244.324122 0.215966 BFGS: 288 09:29:40 -244.324838 0.191198 BFGS: 289 09:29:40 -244.333630 0.198405 BFGS: 290 09:29:40 -244.332683 0.158970 BFGS: 291 09:29:40 -244.324604 0.212090 BFGS: 292 09:29:40 -244.326963 0.192364 BFGS: 293 09:29:40 -244.337355 0.175730 BFGS: 294 09:29:40 -244.334779 0.146203 BFGS: 295 09:29:40 -244.327456 0.219976 BFGS: 296 09:29:40 -244.324855 0.199196 BFGS: 297 09:29:40 -244.334109 0.176886 BFGS: 298 09:29:40 -244.334848 0.139889 BFGS: 299 09:29:40 -244.324207 0.221366 BFGS: 300 09:29:41 -244.324787 0.202020 BFGS: 301 09:29:41 -244.337272 0.174410 BFGS: 302 09:29:41 -244.334912 0.134625 BFGS: 303 09:29:41 -244.327227 0.223100 BFGS: 304 09:29:41 -244.324740 0.202968 BFGS: 305 09:29:41 -244.337308 0.172333 BFGS: 306 09:29:41 -244.327057 0.184763 BFGS: 307 09:29:41 -244.334723 0.149026 BFGS: 308 09:29:41 -244.334884 0.140530 BFGS: 309 09:29:41 -244.326910 0.220758 BFGS: 310 09:29:41 -244.327716 0.200209 BFGS: 311 09:29:41 -244.333985 0.177880 BFGS: 312 09:29:41 -244.334923 0.135946 BFGS: 313 09:29:42 -244.326902 0.219842 BFGS: 314 09:29:42 -244.324603 0.199945 BFGS: 315 09:29:42 -244.334028 0.174468 BFGS: 316 09:29:42 -244.327066 0.182867 BFGS: 317 09:29:42 -244.334736 0.148718 BFGS: 318 09:29:42 -244.334909 0.141149 BFGS: 319 09:29:42 -244.326668 0.210371 BFGS: 320 09:29:42 -244.327617 0.195666 BFGS: 321 09:29:42 -244.334042 0.170701 BFGS: 322 09:29:42 -244.334951 0.133838 BFGS: 323 09:29:43 -244.326665 0.210958 BFGS: 324 09:29:43 -244.327614 0.195829 BFGS: 325 09:29:43 -244.333992 0.170647 BFGS: 326 09:29:43 -244.327067 0.181874 BFGS: 327 09:29:43 -244.334828 0.144571 BFGS: 328 09:29:43 -244.332946 0.140961 BFGS: 329 09:29:43 -244.325179 0.182270 BFGS: 330 09:29:43 -244.326991 0.184798 BFGS: 331 09:29:43 -244.334940 0.131946 BFGS: 332 09:29:43 -244.327997 0.177437 BFGS: 333 09:29:43 -244.325216 0.180249 BFGS: 334 09:29:43 -244.334749 0.128124 BFGS: 335 09:29:43 -244.327037 0.182861 BFGS: 336 09:29:44 -244.335972 0.141030 BFGS: 337 09:29:44 -244.334992 0.132598 BFGS: 338 09:29:44 -244.325207 0.181998 BFGS: 339 09:29:44 -244.325258 0.181527 BFGS: 340 09:29:44 -244.334693 0.131450 BFGS: 341 09:29:44 -244.334869 0.130682 BFGS: 342 09:29:44 -244.328106 0.180916 BFGS: 343 09:29:44 -244.327127 0.182045 BFGS: 344 09:29:44 -244.325213 0.180186 BFGS: 345 09:29:44 -244.335016 0.133414 BFGS: 346 09:29:44 -244.328375 0.181633 BFGS: 347 09:29:44 -244.327162 0.181811 BFGS: 348 09:29:44 -244.333128 0.134780 BFGS: 349 09:29:45 -244.336255 0.132974 BFGS: 350 09:29:45 -244.330252 0.187112 BFGS: 351 09:29:45 -244.330273 0.181664 BFGS: 352 09:29:45 -244.332947 0.155991 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-244.329423 0.129957 BFGS: 8790 09:41:23 -244.334610 0.180029 BFGS: 8791 09:41:23 -244.335263 0.155630 BFGS: 8792 09:41:23 -244.328832 0.136028 BFGS: 8793 09:41:23 -244.329378 0.130509 BFGS: 8794 09:41:24 -244.334662 0.178779 BFGS: 8795 09:41:24 -244.325482 0.157172 BFGS: 8796 09:41:24 -244.335088 0.166951 BFGS: 8797 09:41:24 -244.335229 0.160378 BFGS: 8798 09:41:24 -244.328866 0.135439 BFGS: 8799 09:41:24 -244.329404 0.130076 BFGS: 8800 09:41:24 -244.334633 0.179435 BFGS: 8801 09:41:24 -244.325497 0.156851 BFGS: 8802 09:41:24 -244.335062 0.167880 BFGS: 8803 09:41:24 -244.335204 0.162112 BFGS: 8804 09:41:24 -244.328891 0.135041 BFGS: 8805 09:41:24 -244.329426 0.129774 BFGS: 8806 09:41:24 -244.334608 0.180014 BFGS: 8807 09:41:24 -244.335261 0.156382 BFGS: 8808 09:41:25 -244.328835 0.135786 BFGS: 8809 09:41:25 -244.329380 0.130374 BFGS: 8810 09:41:25 -244.334661 0.178751 BFGS: 8811 09:41:25 -244.325483 0.157099 BFGS: 8812 09:41:25 -244.335087 0.167002 BFGS: 8813 09:41:25 -244.335228 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9860 09:42:44 -244.335074 0.166935 BFGS: 9861 09:42:44 -244.335214 0.160863 BFGS: 9862 09:42:44 -244.328857 0.134706 BFGS: 9863 09:42:44 -244.329414 0.129640 BFGS: 9864 09:42:44 -244.334607 0.179208 BFGS: 9865 09:42:45 -244.335259 0.154333 BFGS: 9866 09:42:45 -244.328813 0.135256 BFGS: 9867 09:42:45 -244.329380 0.130071 BFGS: 9868 09:42:45 -244.334645 0.178320 BFGS: 9869 09:42:45 -244.325482 0.157049 BFGS: 9870 09:42:45 -244.335078 0.166789 BFGS: 9871 09:42:45 -244.335218 0.160588 BFGS: 9872 09:42:45 -244.328854 0.134670 BFGS: 9873 09:42:45 -244.329411 0.129635 BFGS: 9874 09:42:45 -244.334611 0.179081 BFGS: 9875 09:42:45 -244.333367 0.144948 BFGS: 9876 09:42:45 -244.328850 0.135296 BFGS: 9877 09:42:45 -244.326367 0.129321 BFGS: 9878 09:42:46 -244.334523 0.181259 BFGS: 9879 09:42:46 -244.335240 0.158265 BFGS: 9880 09:42:46 -244.328828 0.135581 BFGS: 9881 09:42:46 -244.329391 0.130238 BFGS: 9882 09:42:46 -244.334630 0.178793 BFGS: 9883 09:42:46 -244.325488 0.157033 BFGS: 9884 09:42:46 -244.335066 0.167175 BFGS: 9885 09:42:46 -244.335206 0.161287 BFGS: 9886 09:42:46 -244.328864 0.134911 BFGS: 9887 09:42:46 -244.329420 0.129728 BFGS: 9888 09:42:46 -244.334599 0.179476 BFGS: 9889 09:42:46 -244.335252 0.156465 BFGS: 9890 09:42:46 -244.328818 0.135448 BFGS: 9891 09:42:47 -244.329383 0.130180 BFGS: 9892 09:42:47 -244.334640 0.178488 BFGS: 9893 09:42:47 -244.325483 0.157063 BFGS: 9894 09:42:47 -244.335074 0.166893 BFGS: 9895 09:42:47 -244.335215 0.160778 BFGS: 9896 09:42:47 -244.328856 0.134827 BFGS: 9897 09:42:47 -244.329414 0.129711 BFGS: 9898 09:42:47 -244.334607 0.179226 BFGS: 9899 09:42:47 -244.335259 0.153975 BFGS: 9900 09:42:47 -244.328812 0.135362 BFGS: 9901 09:42:47 -244.329380 0.130129 BFGS: 9902 09:42:47 -244.334644 0.178352 BFGS: 9903 09:42:47 -244.325482 0.157067 BFGS: 9904 09:42:47 -244.335078 0.166783 BFGS: 9905 09:42:48 -244.335218 0.160574 BFGS: 9906 09:42:48 -244.328853 0.134753 BFGS: 9907 09:42:48 -244.329411 0.129681 BFGS: 9908 09:42:48 -244.334610 0.179113 BFGS: 9909 09:42:48 -244.335261 0.149922 BFGS: 9910 09:42:48 -244.328810 0.135259 BFGS: 9911 09:42:48 -244.329384 0.130031 BFGS: 9912 09:42:48 -244.334641 0.178396 BFGS: 9913 09:42:48 -244.325483 0.157017 BFGS: 9914 09:42:48 -244.335075 0.166891 BFGS: 9915 09:42:48 -244.335215 0.160802 BFGS: 9916 09:42:48 -244.328856 0.134644 BFGS: 9917 09:42:48 -244.329414 0.129612 BFGS: 9918 09:42:49 -244.334608 0.179152 BFGS: 9919 09:42:49 -244.335259 0.154072 BFGS: 9920 09:42:49 -244.328812 0.135202 BFGS: 9921 09:42:49 -244.329381 0.130043 BFGS: 9922 09:42:49 -244.334645 0.178290 BFGS: 9923 09:42:49 -244.325481 0.157044 BFGS: 9924 09:42:49 -244.335078 0.166780 BFGS: 9925 09:42:49 -244.335218 0.160596 BFGS: 9926 09:42:49 -244.328854 0.134625 BFGS: 9927 09:42:49 -244.329412 0.129612 BFGS: 9928 09:42:49 -244.334610 0.179058 BFGS: 9929 09:42:49 -244.333366 0.151153 BFGS: 9930 09:42:49 -244.328808 0.135721 BFGS: 9931 09:42:49 -244.326346 0.129593 BFGS: 9932 09:42:50 -244.334552 0.180537 BFGS: 9933 09:42:50 -244.325495 0.156905 BFGS: 9934 09:42:50 -244.335032 0.168226 BFGS: 9935 09:42:50 -244.335186 0.162409 BFGS: 9936 09:42:50 -244.328882 0.134725 BFGS: 9937 09:42:50 -244.329438 0.129560 BFGS: 9938 09:42:50 -244.334578 0.179937 BFGS: 9939 09:42:50 -244.335235 0.158939 BFGS: 9940 09:42:50 -244.328834 0.135296 BFGS: 9941 09:42:50 -244.329396 0.130057 BFGS: 9942 09:42:50 -244.334625 0.178830 BFGS: 9943 09:42:50 -244.325490 0.156946 BFGS: 9944 09:42:50 -244.335061 0.167328 BFGS: 9945 09:42:51 -244.335201 0.161595 BFGS: 9946 09:42:51 -244.328868 0.134695 BFGS: 9947 09:42:51 -244.329425 0.129595 BFGS: 9948 09:42:51 -244.334594 0.179516 BFGS: 9949 09:42:51 -244.335247 0.157345 BFGS: 9950 09:42:51 -244.328822 0.135263 BFGS: 9951 09:42:51 -244.329387 0.130071 BFGS: 9952 09:42:51 -244.334636 0.178514 BFGS: 9953 09:42:51 -244.325485 0.157012 BFGS: 9954 09:42:51 -244.335071 0.166994 BFGS: 9955 09:42:51 -244.335211 0.161009 BFGS: 9956 09:42:51 -244.328859 0.134680 BFGS: 9957 09:42:52 -244.329417 0.129619 BFGS: 9958 09:42:52 -244.334603 0.179250 BFGS: 9959 09:42:52 -244.335255 0.155515 BFGS: 9960 09:42:52 -244.328815 0.135235 BFGS: 9961 09:42:52 -244.329382 0.130065 BFGS: 9962 09:42:52 -244.334642 0.178336 BFGS: 9963 09:42:52 -244.325482 0.157043 BFGS: 9964 09:42:52 -244.335076 0.166814 BFGS: 9965 09:42:52 -244.335216 0.160673 BFGS: 9966 09:42:52 -244.328854 0.134652 BFGS: 9967 09:42:52 -244.329413 0.129621 BFGS: 9968 09:42:52 -244.334608 0.179099 BFGS: 9969 09:42:52 -244.335259 0.153313 BFGS: 9970 09:42:52 -244.328811 0.135188 BFGS: 9971 09:42:53 -244.329381 0.130028 BFGS: 9972 09:42:53 -244.334644 0.178277 BFGS: 9973 09:42:53 -244.325481 0.157040 BFGS: 9974 09:42:53 -244.335077 0.166777 BFGS: 9975 09:42:53 -244.335217 0.160612 BFGS: 9976 09:42:53 -244.328853 0.134599 BFGS: 9977 09:42:53 -244.329412 0.129596 BFGS: 9978 09:42:53 -244.334609 0.179048 BFGS: 9979 09:42:53 -244.333365 0.152494 BFGS: 9980 09:42:53 -244.328808 0.135701 BFGS: 9981 09:42:53 -244.326345 0.129603 BFGS: 9982 09:42:53 -244.334553 0.180475 BFGS: 9983 09:42:53 -244.325494 0.156923 BFGS: 9984 09:42:53 -244.335034 0.168158 BFGS: 9985 09:42:54 -244.335187 0.162316 BFGS: 9986 09:42:54 -244.328880 0.134720 BFGS: 9987 09:42:54 -244.329436 0.129562 BFGS: 9988 09:42:54 -244.334579 0.179879 BFGS: 9989 09:42:54 -244.335235 0.158849 BFGS: 9990 09:42:54 -244.328832 0.135296 BFGS: 9991 09:42:54 -244.329396 0.130055 BFGS: 9992 09:42:54 -244.334625 0.178786 BFGS: 9993 09:42:54 -244.325490 0.156953 BFGS: 9994 09:42:54 -244.335061 0.167291 BFGS: 9995 09:42:54 -244.335201 0.161552 BFGS: 9996 09:42:54 -244.328867 0.134676 BFGS: 9997 09:42:54 -244.329425 0.129587 BFGS: 9998 09:42:55 -244.334593 0.179481 BFGS: 9999 09:42:55 -244.335247 0.157323 BFGS: 10000 09:42:55 -244.328822 0.135238 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.11033852142585326 eV/Angstrom Maximum stress component: 0.0018973992588047668 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.42602336 0.58206346 0.74046866] [0.57397664 0.08206346 0.75953134] [0.57397664 0.41793654 0.25953134] [0.42602336 0.91793654 0.24046866] [0.25022567 0.41829893 0.33406135] [0.74977433 0.91829893 0.16593865] [0.74977433 0.58170107 0.66593865] [0.25022567 0.08170107 0.83406135] [0.07249251 0.16460018 0.2172485 ] [0.92750749 0.66460018 0.2827515 ] [0.92750749 0.83539982 0.7827515 ] [0.07249251 0.33539982 0.7172485 ] [0.17088712 0.64345762 0.48015714] [0.82911288 0.14345762 0.01984286] [0.82911288 0.35654238 0.51984286] [0.17088712 0.85654238 0.98015714] [0.32482967 0.09624879 0.45296884] [0.67517033 0.59624879 0.04703116] [0.67517033 0.90375121 0.54703116] [0.32482967 0.40375121 0.95296884] [0.41989345 0.69281883 0.84080054] [0.58010655 0.19281883 0.65919946] [0.58010655 0.30718117 0.15919946] [0.41989345 0.80718117 0.34080054] [0.07783356 0.01323926 0.24555601] [0.92216644 0.51323926 0.25444399] [0.92216644 0.98676074 0.75444399] [0.07783356 0.48676074 0.74555601] [0.34903954 0.42119459 0.34586211] [0.65096046 0.92119459 0.15413789] [0.65096046 0.57880541 0.65413789] [0.34903954 0.07880541 0.84586211] [0.15295443 0.4773787 0.14828162] [0.84704557 0.9773787 0.35171838] [0.84704557 0.5226213 0.85171838] [0.15295443 0.0226213 0.64828162] [0.28260757 0.55120183 0.52689143] [0.71739243 0.05120183 0.97310857] [0.71739243 0.44879817 0.47310857] [0.28260757 0.94879817 0.02689143] [0.21491188 0.21773405 0.33211448] [0.78508812 0.71773405 0.16788552] [0.78508812 0.78226595 0.66788552] [0.21491188 0.28226595 0.83211448] [0.54575094 0.49444442 0.80640177] [0.45424906 0.99444442 0.69359823] [0.45424906 0.50555558 0.19359823] [0.54575094 0.00555558 0.30640177] [0.95495427 0.27659554 0.09775711] [0.04504573 0.77659554 0.40224289] [0.04504573 0.72340446 0.90224289] [0.95495427 0.22340446 0.59775711]] cellpar = Cell([[11.717364896337797, 5.736067598989684e-18, 0.38236320720205075], [3.923271839209131e-18, 7.173718345971157, -5.404874083683556e-17], [-4.894504292047731, -4.180859963452885e-17, 5.150895369224771]]) forces = [[-7.37332472e-02 1.00940912e-01 2.02138381e-03] [ 7.37332472e-02 1.00940912e-01 -2.02138381e-03] [ 7.37332472e-02 -1.00940912e-01 -2.02138381e-03] [-7.37332472e-02 -1.00940912e-01 2.02138381e-03] [ 9.44625017e-04 -1.29573561e-03 -2.55196388e-03] [-9.44625017e-04 -1.29573561e-03 2.55196388e-03] [-9.44625017e-04 1.29573561e-03 2.55196388e-03] [ 9.44625017e-04 1.29573561e-03 -2.55196388e-03] [-4.04894819e-04 1.47361544e-03 3.68808157e-04] [ 4.04894819e-04 1.47361544e-03 -3.68808157e-04] [ 4.04894819e-04 -1.47361544e-03 -3.68808157e-04] [-4.04894819e-04 -1.47361544e-03 3.68808157e-04] [-1.11846170e-04 3.23117587e-04 -2.22458389e-04] [ 1.11846170e-04 3.23117587e-04 2.22458389e-04] [ 1.11846170e-04 -3.23117587e-04 2.22458389e-04] [-1.11846170e-04 -3.23117587e-04 -2.22458389e-04] [-5.45487010e-04 3.58372685e-04 2.09739598e-04] [ 5.45487010e-04 3.58372685e-04 -2.09739598e-04] [ 5.45487010e-04 -3.58372685e-04 -2.09739598e-04] [-5.45487010e-04 -3.58372685e-04 2.09739598e-04] [-1.76184939e-03 2.21559988e-03 1.60074513e-03] [ 1.76184939e-03 2.21559988e-03 -1.60074513e-03] [ 1.76184939e-03 -2.21559988e-03 -1.60074513e-03] [-1.76184939e-03 -2.21559988e-03 1.60074513e-03] [-1.50418884e-02 -2.26764412e-02 1.02448985e-02] [ 1.50418884e-02 -2.26764412e-02 -1.02448985e-02] [ 1.50418884e-02 2.26764412e-02 -1.02448985e-02] [-1.50418884e-02 2.26764412e-02 1.02448985e-02] [-5.75986215e-02 -1.67322548e-02 2.02151605e-02] [ 5.75986215e-02 -1.67322548e-02 -2.02151605e-02] [ 5.75986215e-02 1.67322548e-02 -2.02151605e-02] [-5.75986215e-02 1.67322548e-02 2.02151605e-02] [ 1.62928677e-03 -1.75277529e-02 1.34647273e-02] [-1.62928677e-03 -1.75277529e-02 -1.34647273e-02] [-1.62928677e-03 1.75277529e-02 -1.34647273e-02] [ 1.62928677e-03 1.75277529e-02 1.34647273e-02] [-2.35704957e-02 -7.33622381e-03 -4.19110320e-02] [ 2.35704957e-02 -7.33622381e-03 4.19110320e-02] [ 2.35704957e-02 7.33622381e-03 4.19110320e-02] [-2.35704957e-02 7.33622381e-03 -4.19110320e-02] [ 2.20400185e-04 -7.00544721e-04 -2.32656017e-05] [-2.20400185e-04 -7.00544721e-04 2.32656017e-05] [-2.20400185e-04 7.00544721e-04 2.32656017e-05] [ 2.20400185e-04 7.00544721e-04 -2.32656017e-05] [ 5.63752166e-02 -1.10338521e-01 5.64535373e-02] [-5.63752166e-02 -1.10338521e-01 -5.64535373e-02] [-5.63752166e-02 1.10338521e-01 -5.64535373e-02] [ 5.63752166e-02 1.10338521e-01 5.64535373e-02] [-1.38169445e-02 3.36336678e-03 2.23103175e-02] [ 1.38169445e-02 3.36336678e-03 -2.23103175e-02] [ 1.38169445e-02 -3.36336678e-03 -2.23103175e-02] [-1.38169445e-02 -3.36336678e-03 2.23103175e-02]] stress = [-1.89739926e-03 4.99099248e-04 -7.90426914e-04 1.87439165e-22 -3.00461539e-04 1.12219326e-21] energy per atom = -4.645393793542962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0