element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B12C14D_mP58_13_g_6g_7g_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.6247', '0.21182772', '0.92410084', '149.427', '0.74848031', '0.1444119', '0.15128829', '0.5716243', '0.45101908', '0.31350326', '0.079790786', '0.14143022', '0.45847379', '0.81351611', '0.23613523', '0.46296747', '0.80939105', '0.27924161', '0.77846022', '0.92496247', '0.063045664', '0.9078797', '0.34398417', '0.35772669', '0.306988', '0.080204162', '0.3547766', '0.41184825', '0.75915637', '0.0099477494', '0.0025137449', '0.47051573', '0.18210536', '0.14666458', '0.52660447', '0.25059258', '0.3158033', '0.71605642', '0.31409045', '0.30893703', '0.64557768', '0.24426056', '0.51141872', '0.88087694', '0.3487439', '0.24865549', '0.01017775'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.8555881 0.15128829 0.5727876 ] [0.54898092 0.31350326 0.37122829] [0.85856978 0.45847379 0.32791411] [0.76386477 0.46296747 0.42674418] [0.72075839 0.77846022 0.35427914] [0.93695434 0.9078797 0.71906149] [0.64227331 0.306988 0.27752253] [0.6452234 0.41184825 0.59562023] [0.99005225 0.00251374 0.53943202] [0.81789464 0.14666458 0.65550089] [0.74940742 0.3158033 0.53453616] [0.68590955 0.30893703 0.66851277] [0.75573944 0.51141872 0.36338362] [0.6512561 0.24865549 0.33856615] [0. 0.25151969 0.25 ]] spacegroup = 13 cell = [[9.0333, 0, 0], [0, 3.7334, 0], [2.0057347018595, 0, 16.163025623495]] ========================================= Step Time Energy fmax BFGS: 0 15:55:16 -219.152207 16.326431 BFGS: 1 15:55:16 -228.325367 13.308184 BFGS: 2 15:55:17 -234.079657 9.264815 BFGS: 3 15:55:18 -235.971797 6.816004 BFGS: 4 15:55:18 -237.971456 7.152492 BFGS: 5 15:55:19 -238.926038 12.866101 BFGS: 6 15:55:20 -238.262177 6.805202 BFGS: 7 15:55:20 -239.680172 3.297503 BFGS: 8 15:55:21 -240.185539 7.805292 BFGS: 9 15:55:21 -240.537001 2.967943 BFGS: 10 15:55:22 -240.305069 6.590808 BFGS: 11 15:55:23 -240.517621 10.126743 BFGS: 12 15:55:24 -240.659093 5.607454 BFGS: 13 15:55:25 -240.797683 1.723207 BFGS: 14 15:55:26 -240.835174 1.917530 BFGS: 15 15:55:28 -240.921048 1.148978 BFGS: 16 15:55:29 -240.963295 2.208254 BFGS: 17 15:55:30 -241.000340 5.457956 BFGS: 18 15:55:31 -241.096756 2.541588 BFGS: 19 15:55:31 -241.448686 4.594844 BFGS: 20 15:55:32 -242.429449 3.421817 BFGS: 21 15:55:33 -241.940559 8.293538 BFGS: 22 15:55:34 -242.863693 1.112654 BFGS: 23 15:55:35 -243.002136 0.737303 BFGS: 24 15:55:35 -243.223191 3.203944 BFGS: 25 15:55:36 -243.327990 1.707393 BFGS: 26 15:55:37 -243.410000 1.240253 BFGS: 27 15:55:38 -243.504711 1.008810 BFGS: 28 15:55:38 -243.523452 0.350005 BFGS: 29 15:55:40 -243.548863 0.242816 BFGS: 30 15:55:40 -243.561504 0.731686 BFGS: 31 15:55:41 -243.570522 0.434680 BFGS: 32 15:55:42 -243.583456 0.566611 BFGS: 33 15:55:42 -243.588358 0.370252 BFGS: 34 15:55:44 -243.600724 0.500237 BFGS: 35 15:55:44 -243.633151 0.900703 BFGS: 36 15:55:45 -243.650526 0.930300 BFGS: 37 15:55:46 -243.673505 0.669113 BFGS: 38 15:55:47 -243.697325 0.395194 BFGS: 39 15:55:48 -243.731364 0.827428 BFGS: 40 15:55:48 -243.761182 1.214315 BFGS: 41 15:55:49 -243.794395 1.132333 BFGS: 42 15:55:49 -243.816304 0.939975 BFGS: 43 15:55:50 -243.831428 0.331670 BFGS: 44 15:55:51 -243.844329 0.243570 BFGS: 45 15:55:51 -243.853475 0.762681 BFGS: 46 15:55:52 -243.860677 0.548979 BFGS: 47 15:55:53 -243.869987 0.270561 BFGS: 48 15:55:53 -243.877802 0.239676 BFGS: 49 15:55:54 -243.885708 0.339320 BFGS: 50 15:55:54 -243.898767 0.320489 BFGS: 51 15:55:55 -243.910711 0.471651 BFGS: 52 15:55:56 -243.927634 0.461083 BFGS: 53 15:55:57 -243.938948 0.397064 BFGS: 54 15:55:57 -243.956718 0.612399 BFGS: 55 15:55:58 -243.973839 0.644761 BFGS: 56 15:55:59 -243.992125 0.687150 BFGS: 57 15:55:59 -244.005882 0.510993 BFGS: 58 15:56:00 -244.025867 0.477471 BFGS: 59 15:56:01 -244.038937 0.421383 BFGS: 60 15:56:01 -244.048325 0.263387 BFGS: 61 15:56:02 -244.058686 0.948806 BFGS: 62 15:56:03 -244.071069 0.840006 BFGS: 63 15:56:03 -244.084845 0.207467 BFGS: 64 15:56:04 -244.093101 0.160905 BFGS: 65 15:56:05 -244.098041 0.325011 BFGS: 66 15:56:05 -244.108080 0.445418 BFGS: 67 15:56:06 -244.113979 0.421133 BFGS: 68 15:56:07 -244.121938 0.232870 BFGS: 69 15:56:07 -244.130074 0.368308 BFGS: 70 15:56:07 -244.136901 0.386800 BFGS: 71 15:56:08 -244.143677 0.530055 BFGS: 72 15:56:08 -244.152832 0.205991 BFGS: 73 15:56:10 -244.160220 0.151504 BFGS: 74 15:56:10 -244.169333 0.166654 BFGS: 75 15:56:11 -244.174497 0.260827 BFGS: 76 15:56:11 -244.179625 0.138548 BFGS: 77 15:56:12 -244.182452 0.169342 BFGS: 78 15:56:13 -244.185923 0.215991 BFGS: 79 15:56:14 -244.192613 0.215377 BFGS: 80 15:56:14 -244.198350 0.201520 BFGS: 81 15:56:15 -244.204450 0.124007 BFGS: 82 15:56:16 -244.207154 0.191675 BFGS: 83 15:56:16 -244.209977 0.210232 BFGS: 84 15:56:17 -244.214086 0.236860 BFGS: 85 15:56:18 -244.220109 0.406413 BFGS: 86 15:56:18 -244.227873 0.279853 BFGS: 87 15:56:19 -244.232190 0.193952 BFGS: 88 15:56:20 -244.234822 0.265658 BFGS: 89 15:56:20 -244.237586 0.222313 BFGS: 90 15:56:21 -244.243240 0.249272 BFGS: 91 15:56:22 -244.249778 0.092949 BFGS: 92 15:56:22 -244.250836 0.265667 BFGS: 93 15:56:23 -244.252510 0.199151 BFGS: 94 15:56:24 -244.254242 0.220918 BFGS: 95 15:56:24 -244.255154 0.237716 BFGS: 96 15:56:25 -244.261706 0.149158 BFGS: 97 15:56:25 -244.264616 0.129148 BFGS: 98 15:56:26 -244.267740 0.122720 BFGS: 99 15:56:27 -244.270915 0.117969 BFGS: 100 15:56:27 -244.285881 0.482657 BFGS: 101 15:56:28 -244.289113 0.257508 BFGS: 102 15:56:28 -244.293254 0.269631 BFGS: 103 15:56:29 -244.295724 0.248105 BFGS: 104 15:56:30 -244.300479 0.313896 BFGS: 105 15:56:30 -244.303033 0.298960 BFGS: 106 15:56:31 -244.310142 0.294182 BFGS: 107 15:56:32 -244.317453 0.280603 BFGS: 108 15:56:32 -244.327191 0.253304 BFGS: 109 15:56:33 -244.333872 0.224275 BFGS: 110 15:56:34 -244.342430 0.296348 BFGS: 111 15:56:34 -244.347596 0.265105 BFGS: 112 15:56:34 -244.349683 0.196090 BFGS: 113 15:56:35 -244.355605 0.375205 BFGS: 114 15:56:35 -244.360191 0.268500 BFGS: 115 15:56:36 -244.367157 0.176896 BFGS: 116 15:56:36 -244.372498 0.228982 BFGS: 117 15:56:37 -244.379352 0.183696 BFGS: 118 15:56:38 -244.394744 0.245912 BFGS: 119 15:56:38 -244.406629 0.172877 BFGS: 120 15:56:39 -244.415318 0.203805 BFGS: 121 15:56:39 -244.426723 0.203694 BFGS: 122 15:56:40 -244.438272 0.201220 BFGS: 123 15:56:40 -244.449129 0.192297 BFGS: 124 15:56:41 -244.456325 0.271992 BFGS: 125 15:56:42 -244.462924 0.264914 BFGS: 126 15:56:42 -244.468051 0.348890 BFGS: 127 15:56:43 -244.476861 0.376558 BFGS: 128 15:56:44 -244.484831 0.295723 BFGS: 129 15:56:44 -244.490350 0.229081 BFGS: 130 15:56:45 -244.498128 0.363334 BFGS: 131 15:56:46 -244.503422 0.258096 BFGS: 132 15:56:46 -244.506592 0.224128 BFGS: 133 15:56:47 -244.511528 0.145995 BFGS: 134 15:56:48 -244.515033 0.139534 BFGS: 135 15:56:49 -244.519403 0.149064 BFGS: 136 15:56:50 -244.522912 0.201616 BFGS: 137 15:56:51 -244.528376 0.204467 BFGS: 138 15:56:51 -244.531036 0.209784 BFGS: 139 15:56:53 -244.532734 0.253761 BFGS: 140 15:56:53 -244.535769 0.313170 BFGS: 141 15:56:54 -244.538379 0.257098 BFGS: 142 15:56:55 -244.541538 0.184181 BFGS: 143 15:56:55 -244.542555 0.144302 BFGS: 144 15:56:56 -244.543605 0.139684 BFGS: 145 15:56:57 -244.544672 0.173070 BFGS: 146 15:56:57 -244.545646 0.166824 BFGS: 147 15:56:58 -244.546687 0.149327 BFGS: 148 15:56:59 -244.547922 0.166222 BFGS: 149 15:56:59 -244.549758 0.154352 BFGS: 150 15:57:00 -244.553775 0.156955 BFGS: 151 15:57:01 -244.555048 0.104985 BFGS: 152 15:57:01 -244.555958 0.084068 BFGS: 153 15:57:02 -244.550173 0.075722 BFGS: 154 15:57:02 -244.555661 0.132262 BFGS: 155 15:57:03 -244.556786 0.071538 BFGS: 156 15:57:03 -244.557090 0.123324 BFGS: 157 15:57:04 -244.550790 0.072012 BFGS: 158 15:57:05 -244.551287 0.054131 BFGS: 159 15:57:05 -244.556696 0.128744 BFGS: 160 15:57:06 -244.557894 0.293039 BFGS: 161 15:57:06 -244.554286 0.281078 BFGS: 162 15:57:07 -244.556315 0.271817 BFGS: 163 15:57:07 -244.557251 0.209886 BFGS: 164 15:57:08 -244.560605 0.190185 BFGS: 165 15:57:08 -244.568078 0.290142 BFGS: 166 15:57:09 -244.570526 0.202822 BFGS: 167 15:57:10 -244.577060 0.220464 BFGS: 168 15:57:10 -244.568060 0.335627 BFGS: 169 15:57:11 -244.570264 0.203042 BFGS: 170 15:57:11 -244.578105 0.155826 BFGS: 171 15:57:12 -244.573657 0.129394 BFGS: 172 15:57:13 -244.581738 0.087891 BFGS: 173 15:57:13 -244.576640 0.090133 BFGS: 174 15:57:14 -244.577632 0.092667 BFGS: 175 15:57:15 -244.579157 0.201018 BFGS: 176 15:57:15 -244.581643 0.204184 BFGS: 177 15:57:16 -244.586560 0.317966 BFGS: 178 15:57:17 -244.592838 0.379505 BFGS: 179 15:57:18 -244.595557 0.401783 BFGS: 180 15:57:18 -244.599876 0.462185 BFGS: 181 15:57:19 -244.603214 0.479958 BFGS: 182 15:57:19 -244.602226 0.449328 BFGS: 183 15:57:20 -244.604263 0.489116 BFGS: 184 15:57:20 -244.607843 0.486136 BFGS: 185 15:57:21 -244.610325 0.440687 BFGS: 186 15:57:21 -244.616570 0.462553 BFGS: 187 15:57:22 -244.619443 0.388451 BFGS: 188 15:57:23 -244.620328 0.375001 BFGS: 189 15:57:23 -244.626655 0.366759 BFGS: 190 15:57:24 -244.626860 0.311643 BFGS: 191 15:57:24 -244.628836 0.290652 BFGS: 192 15:57:25 -244.631185 0.240979 BFGS: 193 15:57:26 -244.633050 0.241171 BFGS: 194 15:57:26 -244.634841 0.144600 BFGS: 195 15:57:27 -244.633571 0.168794 BFGS: 196 15:57:28 -244.634686 0.129502 BFGS: 197 15:57:28 -244.635571 0.096794 BFGS: 198 15:57:29 -244.637068 0.059847 BFGS: 199 15:57:29 -244.637587 0.057668 BFGS: 200 15:57:30 -244.637962 0.068065 BFGS: 201 15:57:30 -244.638282 0.106792 BFGS: 202 15:57:31 -244.639409 0.091672 BFGS: 203 15:57:31 -244.644647 0.230866 BFGS: 204 15:57:32 -244.640238 0.608908 BFGS: 205 15:57:32 -244.641707 0.099428 BFGS: 206 15:57:33 -244.642870 0.059954 BFGS: 207 15:57:34 -244.645103 0.170131 BFGS: 208 15:57:34 -244.652274 0.242830 BFGS: 209 15:57:35 -244.655118 0.297925 BFGS: 210 15:57:35 -244.653051 0.321728 BFGS: 211 15:57:36 -244.659690 0.350042 BFGS: 212 15:57:36 -244.659000 0.356706 BFGS: 213 15:57:37 -244.656409 0.375485 BFGS: 214 15:57:37 -244.658341 0.376834 BFGS: 215 15:57:38 -244.664843 0.370851 BFGS: 216 15:57:39 -244.662214 0.355545 BFGS: 217 15:57:39 -244.663979 0.355853 BFGS: 218 15:57:40 -244.665727 0.337039 BFGS: 219 15:57:40 -244.667273 0.342267 BFGS: 220 15:57:41 -244.669120 0.307058 BFGS: 221 15:57:42 -244.670435 0.318271 BFGS: 222 15:57:42 -244.670085 0.281326 BFGS: 223 15:57:43 -244.671196 0.290705 BFGS: 224 15:57:43 -244.672294 0.257514 BFGS: 225 15:57:44 -244.675074 0.251727 BFGS: 226 15:57:45 -244.673278 0.222421 BFGS: 227 15:57:45 -244.674041 0.224708 BFGS: 228 15:57:46 -244.675552 0.171627 BFGS: 229 15:57:47 -244.669639 0.091607 BFGS: 230 15:57:47 -244.676511 0.167346 BFGS: 231 15:57:48 -244.670352 0.052929 BFGS: 232 15:57:49 -244.670946 0.072421 BFGS: 233 15:57:49 -244.671999 0.139128 BFGS: 234 15:57:50 -244.672073 0.266192 BFGS: 235 15:57:51 -244.681392 0.220505 BFGS: 236 15:57:51 -244.684374 0.159877 BFGS: 237 15:57:52 -244.685207 0.118863 BFGS: 238 15:57:52 -244.680288 0.088284 BFGS: 239 15:57:53 -244.683387 0.092412 BFGS: 240 15:57:54 -244.684532 0.075209 BFGS: 241 15:57:54 -244.685083 0.078637 BFGS: 242 15:57:55 -244.692920 0.066933 BFGS: 243 15:57:55 -244.686923 0.068430 BFGS: 244 15:57:56 -244.693957 0.077761 BFGS: 245 15:57:57 -244.695521 0.080443 BFGS: 246 15:57:57 -244.697196 0.090568 BFGS: 247 15:57:58 -244.698866 0.134146 BFGS: 248 15:57:58 -244.693209 0.161061 BFGS: 249 15:57:59 -244.693870 0.210246 BFGS: 250 15:58:00 -244.695996 0.219014 BFGS: 251 15:58:00 -244.697223 0.274627 BFGS: 252 15:58:01 -244.698773 0.272948 BFGS: 253 15:58:01 -244.700852 0.317399 BFGS: 254 15:58:02 -244.701650 0.281493 BFGS: 255 15:58:02 -244.703436 0.241114 BFGS: 256 15:58:02 -244.703735 0.122433 BFGS: 257 15:58:03 -244.704671 0.111360 BFGS: 258 15:58:03 -244.707678 0.130960 BFGS: 259 15:58:04 -244.708942 0.249284 BFGS: 260 15:58:05 -244.710157 0.349288 BFGS: 261 15:58:06 -244.704742 0.360486 BFGS: 262 15:58:06 -244.708344 0.391151 BFGS: 263 15:58:07 -244.708530 0.385420 BFGS: 264 15:58:07 -244.718292 0.404399 BFGS: 265 15:58:08 -244.711464 0.685465 BFGS: 266 15:58:09 -244.716225 0.211217 BFGS: 267 15:58:09 -244.713048 0.185824 BFGS: 268 15:58:10 -244.714120 0.113550 BFGS: 269 15:58:10 -244.722662 0.162995 BFGS: 270 15:58:11 -244.721275 0.103393 BFGS: 271 15:58:11 -244.729550 0.150961 BFGS: 272 15:58:12 -244.721988 0.093210 BFGS: 273 15:58:13 -244.722303 0.110977 BFGS: 274 15:58:13 -244.722665 0.124162 BFGS: 275 15:58:14 -244.722974 0.133984 BFGS: 276 15:58:15 -244.729538 0.130577 BFGS: 277 15:58:15 -244.730284 0.106441 BFGS: 278 15:58:16 -244.723748 0.085399 BFGS: 279 15:58:16 -244.725285 0.130432 BFGS: 280 15:58:17 -244.727237 0.136993 BFGS: 281 15:58:17 -244.729281 0.169692 BFGS: 282 15:58:18 -244.731519 0.187128 BFGS: 283 15:58:18 -244.733819 0.215469 BFGS: 284 15:58:19 -244.736287 0.233273 BFGS: 285 15:58:19 -244.734079 0.261255 BFGS: 286 15:58:20 -244.743802 0.316867 BFGS: 287 15:58:20 -244.741491 0.313809 BFGS: 288 15:58:21 -244.748440 0.324308 BFGS: 289 15:58:21 -244.750710 0.370210 BFGS: 290 15:58:22 -244.753233 0.342225 BFGS: 291 15:58:23 -244.749141 0.402404 BFGS: 292 15:58:24 -244.762546 0.449868 BFGS: 293 15:58:24 -244.765446 0.470938 BFGS: 294 15:58:25 -244.767349 0.474088 BFGS: 295 15:58:26 -244.769291 0.463192 BFGS: 296 15:58:26 -244.773284 0.500555 BFGS: 297 15:58:27 -244.775185 0.463054 BFGS: 298 15:58:27 -244.774489 0.529834 BFGS: 299 15:58:28 -244.774906 0.471885 BFGS: 300 15:58:28 -244.776261 0.516865 BFGS: 301 15:58:29 -244.777486 0.488571 BFGS: 302 15:58:29 -244.776837 0.510702 BFGS: 303 15:58:30 -244.777873 0.501465 BFGS: 304 15:58:30 -244.788521 0.510606 BFGS: 305 15:58:31 -244.789453 0.469662 BFGS: 306 15:58:32 -244.790288 0.475201 BFGS: 307 15:58:32 -244.788250 0.453048 BFGS: 308 15:58:32 -244.789127 0.451720 BFGS: 309 15:58:33 -244.789999 0.432099 BFGS: 310 15:58:34 -244.790839 0.424399 BFGS: 311 15:58:34 -244.791729 0.403749 BFGS: 312 15:58:35 -244.786038 0.324983 BFGS: 313 15:58:35 -244.789543 0.348292 BFGS: 314 15:58:36 -244.790281 0.331725 BFGS: 315 15:58:36 -244.790987 0.334205 BFGS: 316 15:58:37 -244.791714 0.311068 BFGS: 317 15:58:37 -244.792399 0.323071 BFGS: 318 15:58:38 -244.788568 0.278273 BFGS: 319 15:58:38 -244.785711 0.301612 BFGS: 320 15:58:39 -244.785593 0.281023 BFGS: 321 15:58:39 -244.786227 0.288252 BFGS: 322 15:58:40 -244.784523 0.267057 BFGS: 323 15:58:41 -244.788954 0.283486 BFGS: 324 15:58:42 -244.789580 0.291499 BFGS: 325 15:58:42 -244.790266 0.277068 BFGS: 326 15:58:43 -244.789916 0.273794 BFGS: 327 15:58:43 -244.790809 0.260644 BFGS: 328 15:58:44 -244.792494 0.258898 BFGS: 329 15:58:44 -244.793125 0.254449 BFGS: 330 15:58:45 -244.793823 0.260626 BFGS: 331 15:58:45 -244.794554 0.241018 BFGS: 332 15:58:46 -244.795279 0.246375 BFGS: 333 15:58:46 -244.796024 0.225474 BFGS: 334 15:58:47 -244.796764 0.231361 BFGS: 335 15:58:47 -244.797513 0.216724 BFGS: 336 15:58:48 -244.798276 0.212416 BFGS: 337 15:58:48 -244.799299 0.207102 BFGS: 338 15:58:49 -244.800079 0.194415 BFGS: 339 15:58:49 -244.803152 0.197052 BFGS: 340 15:58:50 -244.803908 0.194332 BFGS: 341 15:58:51 -244.804699 0.184317 BFGS: 342 15:58:51 -244.805475 0.180987 BFGS: 343 15:58:52 -244.806273 0.170313 BFGS: 344 15:58:52 -244.806080 0.169157 BFGS: 345 15:58:53 -244.806881 0.156936 BFGS: 346 15:58:53 -244.807661 0.161450 BFGS: 347 15:58:54 -244.810205 0.137376 BFGS: 348 15:58:55 -244.810941 0.159947 BFGS: 349 15:58:55 -244.811752 0.133271 BFGS: 350 15:58:56 -244.814896 0.143802 BFGS: 351 15:58:57 -244.819264 0.142200 BFGS: 352 15:58:58 -244.819492 0.150037 BFGS: 353 15:58:58 -244.820253 0.137422 BFGS: 354 15:58:59 -244.818242 0.137742 BFGS: 355 15:58:59 -244.817703 0.138390 BFGS: 356 15:59:00 -244.818419 0.130212 BFGS: 357 15:59:01 -244.817933 0.123760 BFGS: 358 15:59:01 -244.818708 0.118301 BFGS: 359 15:59:02 -244.819386 0.106979 BFGS: 360 15:59:03 -244.818584 0.105228 BFGS: 361 15:59:03 -244.818950 0.101497 BFGS: 362 15:59:04 -244.821460 0.091870 BFGS: 363 15:59:05 -244.822012 0.098972 BFGS: 364 15:59:05 -244.822587 0.080292 BFGS: 365 15:59:06 -244.823059 0.091571 BFGS: 366 15:59:06 -244.822524 0.072043 BFGS: 367 15:59:07 -244.822945 0.078775 BFGS: 368 15:59:07 -244.823366 0.065932 BFGS: 369 15:59:08 -244.825040 0.065032 BFGS: 370 15:59:08 -244.824121 0.060660 BFGS: 371 15:59:09 -244.824485 0.138491 BFGS: 372 15:59:09 -244.826755 0.091349 BFGS: 373 15:59:10 -244.825696 0.132082 BFGS: 374 15:59:10 -244.826631 0.157916 BFGS: 375 15:59:11 -244.827435 0.164166 BFGS: 376 15:59:12 -244.828203 0.158746 BFGS: 377 15:59:13 -244.829662 0.145936 BFGS: 378 15:59:13 -244.830338 0.137635 BFGS: 379 15:59:15 -244.831051 0.117526 BFGS: 380 15:59:15 -244.831746 0.101207 BFGS: 381 15:59:16 -244.832431 0.084467 BFGS: 382 15:59:17 -244.833104 0.071143 BFGS: 383 15:59:18 -244.833765 0.073297 BFGS: 384 15:59:18 -244.834417 0.079645 BFGS: 385 15:59:19 -244.835060 0.087621 BFGS: 386 15:59:20 -244.835697 0.095511 BFGS: 387 15:59:20 -244.837771 0.103940 BFGS: 388 15:59:21 -244.838393 0.116566 BFGS: 389 15:59:22 -244.840269 0.136273 BFGS: 390 15:59:23 -244.840897 0.157871 BFGS: 391 15:59:24 -244.841550 0.179804 BFGS: 392 15:59:24 -244.842233 0.201751 BFGS: 393 15:59:25 -244.849087 0.223777 BFGS: 394 15:59:26 -244.848776 0.241841 BFGS: 395 15:59:26 -244.853827 0.260716 BFGS: 396 15:59:27 -244.854703 0.272632 BFGS: 397 15:59:28 -244.855672 0.287534 BFGS: 398 15:59:29 -244.856712 0.311663 BFGS: 399 15:59:29 -244.856472 0.351968 BFGS: 400 15:59:30 -244.857316 0.392989 BFGS: 401 15:59:31 -244.859990 0.411946 BFGS: 402 15:59:31 -244.860617 0.424182 BFGS: 403 15:59:32 -244.861232 0.424951 BFGS: 404 15:59:32 -244.861828 0.419275 BFGS: 405 15:59:33 -244.862407 0.407377 BFGS: 406 15:59:34 -244.861982 0.392953 BFGS: 407 15:59:34 -244.862520 0.373591 BFGS: 408 15:59:35 -244.863103 0.355140 BFGS: 409 15:59:35 -244.862342 0.337639 BFGS: 410 15:59:36 -244.860849 0.317516 BFGS: 411 15:59:37 -244.862968 0.301162 BFGS: 412 15:59:37 -244.863386 0.285881 BFGS: 413 15:59:38 -244.868256 0.259793 BFGS: 414 15:59:38 -244.868626 0.250818 BFGS: 415 15:59:39 -244.866143 0.223533 BFGS: 416 15:59:40 -244.868482 0.221329 BFGS: 417 15:59:40 -244.868712 0.214321 BFGS: 418 15:59:41 -244.869104 0.178967 BFGS: 419 15:59:41 -244.869286 0.169475 BFGS: 420 15:59:42 -244.869827 0.135915 BFGS: 421 15:59:43 -244.870035 0.123161 BFGS: 422 15:59:43 -244.870349 0.101876 BFGS: 423 15:59:44 -244.869099 0.101505 BFGS: 424 15:59:44 -244.869302 0.093643 BFGS: 425 15:59:45 -244.869503 0.089848 BFGS: 426 15:59:46 -244.869710 0.083560 BFGS: 427 15:59:46 -244.869923 0.079375 BFGS: 428 15:59:46 -244.870161 0.072141 BFGS: 429 15:59:47 -244.870409 0.069390 BFGS: 430 15:59:48 -244.870721 0.086256 BFGS: 431 15:59:48 -244.871006 0.080202 BFGS: 432 15:59:49 -244.871547 0.138270 BFGS: 433 15:59:49 -244.871156 0.098568 BFGS: 434 15:59:50 -244.870500 0.137171 BFGS: 435 15:59:50 -244.869761 0.118825 BFGS: 436 15:59:50 -244.871832 0.188935 BFGS: 437 15:59:51 -244.872480 0.127557 BFGS: 438 15:59:51 -244.877409 0.100381 BFGS: 439 15:59:52 -244.879132 0.066949 BFGS: 440 15:59:52 -244.874638 0.051607 BFGS: 441 15:59:53 -244.875779 0.050296 BFGS: 442 15:59:54 -244.875950 0.074516 BFGS: 443 15:59:54 -244.876220 0.111835 BFGS: 444 15:59:55 -244.877576 0.146662 BFGS: 445 15:59:55 -244.882353 0.180135 BFGS: 446 15:59:56 -244.877872 0.218539 BFGS: 447 15:59:57 -244.878132 0.210129 BFGS: 448 15:59:57 -244.884079 0.162333 BFGS: 449 15:59:58 -244.884247 0.117972 BFGS: 450 15:59:58 -244.884361 0.108001 BFGS: 451 15:59:59 -244.884478 0.085974 BFGS: 452 15:59:59 -244.884609 0.069162 BFGS: 453 16:00:00 -244.884789 0.050217 BFGS: 454 16:00:00 -244.884935 0.066587 BFGS: 455 16:00:01 -244.885060 0.083973 BFGS: 456 16:00:01 -244.885190 0.103533 BFGS: 457 16:00:02 -244.885367 0.087398 BFGS: 458 16:00:03 -244.885553 0.080219 BFGS: 459 16:00:03 -244.885722 0.082319 BFGS: 460 16:00:04 -244.885823 0.082786 BFGS: 461 16:00:05 -244.886084 0.080965 BFGS: 462 16:00:06 -244.886415 0.078298 BFGS: 463 16:00:07 -244.886898 0.074312 BFGS: 464 16:00:08 -244.888721 0.065099 BFGS: 465 16:00:09 -244.893237 0.055473 BFGS: 466 16:00:09 -244.893006 0.055269 BFGS: 467 16:00:10 -244.893469 0.099665 BFGS: 468 16:00:10 -244.893982 0.092285 BFGS: 469 16:00:11 -244.894604 0.124091 BFGS: 470 16:00:12 -244.895665 0.073907 BFGS: 471 16:00:13 -244.897877 0.072301 BFGS: 472 16:00:13 -244.898079 0.064374 BFGS: 473 16:00:14 -244.898164 0.068473 BFGS: 474 16:00:14 -244.898326 0.058755 BFGS: 475 16:00:15 -244.904707 0.126744 BFGS: 476 16:00:15 -244.897856 0.053912 BFGS: 477 16:00:16 -244.898511 0.030195 BFGS: 478 16:00:17 -244.898541 0.037598 BFGS: 479 16:00:17 -244.898608 0.040695 BFGS: 480 16:00:18 -244.905095 0.088554 BFGS: 481 16:00:19 -244.898330 0.038768 BFGS: 482 16:00:19 -244.898396 0.033347 BFGS: 483 16:00:20 -244.898616 0.044157 BFGS: 484 16:00:21 -244.898742 0.059247 BFGS: 485 16:00:21 -244.898918 0.051528 BFGS: 486 16:00:22 -244.899006 0.048659 BFGS: 487 16:00:22 -244.899075 0.031228 BFGS: 488 16:00:23 -244.905646 0.102731 BFGS: 489 16:00:23 -244.899125 0.021504 BFGS: 490 16:00:24 -244.899166 0.022751 BFGS: 491 16:00:24 -244.899176 0.019175 BFGS: 492 16:00:26 -244.899183 0.015557 BFGS: 493 16:00:27 -244.899185 0.011511 BFGS: 494 16:00:27 -244.898562 0.008722 BFGS: 495 16:00:27 -244.905080 0.074544 BFGS: 496 16:00:28 -244.898558 0.005665 BFGS: 497 16:00:29 -244.898562 0.006075 BFGS: 498 16:00:29 -244.898567 0.006444 BFGS: 499 16:00:30 -244.898568 0.005777 BFGS: 500 16:00:30 -244.904978 0.070341 BFGS: 501 16:00:31 -244.898448 0.004862 BFGS: 502 16:00:31 -244.898569 0.005621 BFGS: 503 16:00:32 -244.898572 0.005039 BFGS: 504 16:00:33 -244.898462 0.006779 BFGS: 505 16:00:34 -244.898469 0.007825 BFGS: 506 16:00:34 -244.898622 0.013203 BFGS: 507 16:00:34 -244.898640 0.013763 BFGS: 508 16:00:35 -244.898683 0.013624 BFGS: 509 16:00:35 -244.898708 0.016888 BFGS: 510 16:00:36 -244.898744 0.022238 BFGS: 511 16:00:36 -244.898770 0.016891 BFGS: 512 16:00:37 -244.898787 0.006868 BFGS: 513 16:00:37 -244.898796 0.003911 BFGS: 514 16:00:38 -244.898800 0.005306 BFGS: 515 16:00:39 -244.898803 0.007100 BFGS: 516 16:00:39 -244.898806 0.006292 BFGS: 517 16:00:40 -244.898811 0.006033 BFGS: 518 16:00:41 -244.898820 0.006317 BFGS: 519 16:00:41 -244.898837 0.009863 BFGS: 520 16:00:42 -244.898868 0.017767 BFGS: 521 16:00:43 -244.898915 0.032936 BFGS: 522 16:00:44 -244.898985 0.054549 BFGS: 523 16:00:44 -244.899703 0.079069 BFGS: 524 16:00:45 -244.899834 0.095885 BFGS: 525 16:00:46 -244.900000 0.105774 BFGS: 526 16:00:46 -244.900153 0.079446 BFGS: 527 16:00:47 -244.900250 0.048899 BFGS: 528 16:00:47 -244.900288 0.005815 BFGS: 529 16:00:48 -244.900295 0.024121 BFGS: 530 16:00:48 -244.900300 0.008511 BFGS: 531 16:00:49 -244.900300 0.005934 BFGS: 532 16:00:49 -244.900300 0.008332 BFGS: 533 16:00:49 -244.900300 0.008330 BFGS: 534 16:00:49 -244.900300 0.007442 BFGS: 535 16:00:49 -244.900299 0.005694 BFGS: 536 16:00:50 -244.900299 0.003447 BFGS: 537 16:00:50 -244.900299 0.005918 BFGS: 538 16:00:51 -244.900300 0.007913 BFGS: 539 16:00:52 -244.900302 0.008586 BFGS: 540 16:00:53 -244.900306 0.007447 BFGS: 541 16:00:53 -244.900310 0.006187 BFGS: 542 16:00:54 -244.900314 0.007307 BFGS: 543 16:00:55 -244.900316 0.007178 BFGS: 544 16:00:55 -244.900315 0.003873 BFGS: 545 16:00:56 -244.900315 0.001104 BFGS: 546 16:00:56 -244.900315 0.000227 BFGS: 547 16:00:57 -244.900315 0.000029 BFGS: 548 16:00:58 -244.900315 0.000019 BFGS: 549 16:00:59 -244.900315 0.000009 BFGS: 550 16:00:59 -244.900315 0.000001 BFGS: 551 16:01:00 -244.900315 0.000001 BFGS: 552 16:01:01 -244.900315 0.000000 BFGS: 553 16:01:01 -244.900315 0.000000 BFGS: 554 16:01:02 -244.900315 0.000000 BFGS: 555 16:01:03 -244.900315 0.000000 BFGS: 556 16:01:03 -244.900315 0.000000 BFGS: 557 16:01:04 -244.900315 0.000000 BFGS: 558 16:01:05 -244.900315 0.000000 Minimization converged after 558 steps. Maximum force component: 8.02455000150939e-09 eV/Angstrom Maximum stress component: 5.458719594810702e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[8.38873500e-01 3.01546965e-02 5.68931036e-01] [1.61126500e-01 3.01546965e-02 9.31068964e-01] [1.61126500e-01 9.69845304e-01 4.31068964e-01] [8.38873500e-01 9.69845304e-01 6.89310360e-02] [5.58363440e-01 4.36871879e-01 3.39343293e-01] [4.41636560e-01 4.36871879e-01 1.60656707e-01] [4.41636560e-01 5.63128121e-01 6.60656707e-01] [5.58363440e-01 5.63128121e-01 8.39343293e-01] [8.64321586e-01 7.32132662e-01 3.32774004e-01] [1.35678414e-01 7.32132662e-01 1.67225996e-01] [1.35678414e-01 2.67867338e-01 6.67225996e-01] [8.64321586e-01 2.67867338e-01 8.32774004e-01] [7.52788089e-01 5.42734980e-01 4.52371890e-01] [2.47211911e-01 5.42734980e-01 4.76281098e-02] [2.47211911e-01 4.57265020e-01 5.47628110e-01] [7.52788089e-01 4.57265020e-01 9.52371890e-01] [6.81148901e-01 9.34956750e-01 3.75694042e-01] [3.18851099e-01 9.34956750e-01 1.24305958e-01] [3.18851099e-01 6.50432498e-02 6.24305958e-01] [6.81148901e-01 6.50432498e-02 8.75694042e-01] [9.37145748e-01 5.62769318e-01 7.07353470e-01] [6.28542519e-02 5.62769318e-01 7.92646530e-01] [6.28542519e-02 4.37230682e-01 2.92646530e-01] [9.37145748e-01 4.37230682e-01 2.07353470e-01] [6.64977720e-01 5.82590653e-01 2.31829704e-01] [3.35022280e-01 5.82590653e-01 2.68170296e-01] [3.35022280e-01 4.17409347e-01 7.68170296e-01] [6.64977720e-01 4.17409347e-01 7.31829704e-01] [6.04950281e-01 2.62017132e-01 5.57222819e-01] [3.95049719e-01 2.62017132e-01 9.42777181e-01] [3.95049719e-01 7.37982868e-01 4.42777181e-01] [6.04950281e-01 7.37982868e-01 5.72228189e-02] [9.74453489e-01 9.23617012e-01 5.44767196e-01] [2.55465113e-02 9.23617012e-01 9.55232804e-01] [2.55465113e-02 7.63829884e-02 4.55232804e-01] [9.74453489e-01 7.63829884e-02 4.47671958e-02] [7.35217468e-01 8.67949732e-01 6.34475855e-01] [2.64782532e-01 8.67949732e-01 8.65524145e-01] [2.64782532e-01 1.32050268e-01 3.65524145e-01] [7.35217468e-01 1.32050268e-01 1.34475855e-01] [7.49038541e-01 3.07816387e-01 5.24651045e-01] [2.50961459e-01 3.07816387e-01 9.75348955e-01] [2.50961459e-01 6.92183613e-01 4.75348955e-01] [7.49038541e-01 6.92183613e-01 2.46510453e-02] [6.09146356e-01 9.86334385e-01 6.25586651e-01] [3.90853644e-01 9.86334385e-01 8.74413349e-01] [3.90853644e-01 1.36656146e-02 3.74413349e-01] [6.09146356e-01 1.36656146e-02 1.25586651e-01] [7.52313965e-01 7.21720680e-01 3.71678095e-01] [2.47686035e-01 7.21720680e-01 1.28321905e-01] [2.47686035e-01 2.78279320e-01 6.28321905e-01] [7.52313965e-01 2.78279320e-01 8.71678095e-01] [6.56189047e-01 4.80164806e-01 3.00865440e-01] [3.43810953e-01 4.80164806e-01 1.99134560e-01] [3.43810953e-01 5.19835194e-01 6.99134560e-01] [6.56189047e-01 5.19835194e-01 8.00865440e-01] [1.81571569e-16 5.94855872e-01 2.50000000e-01] [1.00000000e+00 4.05144128e-01 7.50000000e-01]] cellpar = Cell([[8.714399668354533, -1.1659214603873402e-18, -0.6538151260272075], [-3.6884696098035767e-19, 4.043894152918948, 1.4364762026564487e-17], [0.903095173106719, 6.171112833482581e-17, 13.35975407202874]]) forces = [[-4.86234387e-09 2.66620714e-09 1.02525892e-09] [ 4.86234387e-09 2.66620714e-09 -1.02525892e-09] [ 4.86234387e-09 -2.66620714e-09 -1.02525892e-09] [-4.86234387e-09 -2.66620714e-09 1.02525892e-09] [-2.31684876e-09 -1.00364859e-09 6.23103084e-10] [ 2.31684876e-09 -1.00364859e-09 -6.23103084e-10] [ 2.31684876e-09 1.00364859e-09 -6.23103084e-10] [-2.31684876e-09 1.00364859e-09 6.23103084e-10] [-2.66312052e-09 1.54248008e-10 -9.06550005e-11] [ 2.66312052e-09 1.54248008e-10 9.06550005e-11] [ 2.66312052e-09 -1.54248008e-10 9.06550005e-11] [-2.66312052e-09 -1.54248008e-10 -9.06550005e-11] [-3.56924444e-09 -5.47560225e-10 -3.71592490e-10] [ 3.56924444e-09 -5.47560225e-10 3.71592490e-10] [ 3.56924444e-09 5.47560225e-10 3.71592490e-10] [-3.56924444e-09 5.47560225e-10 -3.71592490e-10] [-4.51291843e-09 1.85153790e-09 2.37246555e-10] [ 4.51291843e-09 1.85153790e-09 -2.37246555e-10] [ 4.51291843e-09 -1.85153790e-09 -2.37246555e-10] [-4.51291843e-09 -1.85153790e-09 2.37246555e-10] [-1.42608559e-09 -2.90851257e-10 -1.68499241e-10] [ 1.42608559e-09 -2.90851257e-10 1.68499241e-10] [ 1.42608559e-09 2.90851257e-10 1.68499241e-10] [-1.42608559e-09 2.90851257e-10 -1.68499241e-10] [-2.12779731e-09 -8.91671391e-11 -6.36019021e-10] [ 2.12779731e-09 -8.91671391e-11 6.36019021e-10] [ 2.12779731e-09 8.91671391e-11 6.36019021e-10] [-2.12779731e-09 8.91671391e-11 -6.36019021e-10] [-4.27685035e-10 1.93306089e-09 -8.46288236e-10] [ 4.27685035e-10 1.93306089e-09 8.46288236e-10] [ 4.27685035e-10 -1.93306089e-09 8.46288236e-10] [-4.27685035e-10 -1.93306089e-09 -8.46288236e-10] [ 1.18536801e-09 -3.50777245e-10 -1.77017017e-09] [-1.18536801e-09 -3.50777245e-10 1.77017017e-09] [-1.18536801e-09 3.50777245e-10 1.77017017e-09] [ 1.18536801e-09 3.50777245e-10 -1.77017017e-09] [ 4.15767671e-09 -1.62182520e-09 -6.49603436e-11] [-4.15767671e-09 -1.62182520e-09 6.49603436e-11] [-4.15767671e-09 1.62182520e-09 6.49603436e-11] [ 4.15767671e-09 1.62182520e-09 -6.49603436e-11] [ 3.19435286e-09 9.06127541e-10 -2.81304180e-09] [-3.19435286e-09 9.06127541e-10 2.81304180e-09] [-3.19435286e-09 -9.06127541e-10 2.81304180e-09] [ 3.19435286e-09 -9.06127541e-10 -2.81304180e-09] [-4.43557139e-10 -2.83988210e-10 5.32622901e-10] [ 4.43557139e-10 -2.83988210e-10 -5.32622901e-10] [ 4.43557139e-10 2.83988210e-10 -5.32622901e-10] [-4.43557139e-10 2.83988210e-10 5.32622901e-10] [ 8.02455000e-09 -4.72483726e-09 2.06533496e-09] [-8.02455000e-09 -4.72483726e-09 -2.06533496e-09] [-8.02455000e-09 4.72483726e-09 -2.06533496e-09] [ 8.02455000e-09 4.72483726e-09 2.06533496e-09] [ 4.49686205e-09 2.03695156e-09 2.49119941e-10] [-4.49686205e-09 2.03695156e-09 -2.49119941e-10] [-4.49686205e-09 -2.03695156e-09 -2.49119941e-10] [ 4.49686205e-09 -2.03695156e-09 2.49119941e-10] [ 4.67644054e-26 -8.27525163e-10 6.87743554e-25] [-4.67644054e-26 8.27525163e-10 -6.87743554e-25]] stress = [-3.19058273e-11 2.37847730e-11 5.45871959e-11 6.13545722e-31 6.32692581e-12 -3.37124770e-30] energy per atom = -4.161835229780519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0