element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_mP48_14_4e_4e_4e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8926', '0.3645178', '0.91108216', '142.423', '0.26525323', '0.5175997', '0.22891212', '0.23530586', '0.40814472', '0.10014496', '0.12753247', '0.2002344', '0.99223515', '0.3133979', '0.50757418', '0.079459484', '0.11718331', '0.26367745', '0.18511871', '0.20781967', '0.51410189', '0.33494763', '0.41981676', '0.80937148', '0.31387695', '0.38273073', '0.79711507', '0.41756532', '0.1953698', '0.41790713', '0.25426109', '0.36510478', '0.72007475', '0.3282029', '0.037612068', '0.025570002', '0.90394178', '0.38101302', '0.58976723', '0.063978172'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.73474677 0.5175997 0.03634111] [0.76469414 0.40814472 0.1351609 ] [0.87246753 0.2002344 0.13529732] [0.6866021 0.50757418 0.23393842] [0.88281669 0.26367745 0.9320646 ] [0.79218033 0.51410189 0.87287204] [0.58018324 0.80937148 0.10593981] [0.61726927 0.79711507 0.96516541] [0.8046302 0.41790713 0.94110871] [0.63489522 0.72007475 0.03690188] [0.96238793 0.02557 0.13367029] [0.61898698 0.58976723 0.31703485]] spacegroup = 14 cell = [[8.6307, 0, 0], [0, 5.0641, 0], [2.4153001791776, 0, 12.424716026311]] ========================================= Step Time Energy fmax BFGS: 0 19:02:44 -240.627988 18.574587 BFGS: 1 19:02:44 -249.372704 18.630616 BFGS: 2 19:02:45 -250.739562 23.537460 BFGS: 3 19:02:45 -249.685573 23.985478 BFGS: 4 19:02:45 -250.632620 18.583738 BFGS: 5 19:02:45 -252.502645 11.694426 BFGS: 6 19:02:45 -253.258276 12.832114 BFGS: 7 19:02:45 -253.517270 14.022677 BFGS: 8 19:02:45 -254.277985 6.896445 BFGS: 9 19:02:45 -254.576116 3.896330 BFGS: 10 19:02:45 -254.572938 10.089450 BFGS: 11 19:02:45 -254.892148 0.824215 BFGS: 12 19:02:45 -254.995554 0.917929 BFGS: 13 19:02:45 -255.196464 1.053435 BFGS: 14 19:02:45 -255.280432 0.446371 BFGS: 15 19:02:46 -255.340372 0.571226 BFGS: 16 19:02:46 -255.395159 0.722726 BFGS: 17 19:02:46 -255.441105 0.484500 BFGS: 18 19:02:46 -255.459303 0.236465 BFGS: 19 19:02:46 -255.484216 0.395820 BFGS: 20 19:02:46 -255.504690 0.515673 BFGS: 21 19:02:46 -255.525010 0.686611 BFGS: 22 19:02:46 -255.541063 0.508876 BFGS: 23 19:02:46 -255.554772 0.414100 BFGS: 24 19:02:46 -255.566118 0.363594 BFGS: 25 19:02:46 -255.580925 0.626408 BFGS: 26 19:02:46 -255.596355 0.349502 BFGS: 27 19:02:46 -255.609549 0.191083 BFGS: 28 19:02:46 -255.618058 0.257159 BFGS: 29 19:02:46 -255.628855 0.302495 BFGS: 30 19:02:46 -255.641320 0.304667 BFGS: 31 19:02:46 -255.657420 0.319385 BFGS: 32 19:02:46 -255.671112 0.296997 BFGS: 33 19:02:46 -255.683900 0.323876 BFGS: 34 19:02:46 -255.700615 0.596824 BFGS: 35 19:02:46 -255.706213 0.192470 BFGS: 36 19:02:47 -255.713843 0.185817 BFGS: 37 19:02:47 -255.723683 0.551811 BFGS: 38 19:02:47 -255.734812 0.665766 BFGS: 39 19:02:47 -255.748073 0.572617 BFGS: 40 19:02:47 -255.760325 0.420463 BFGS: 41 19:02:47 -255.770694 0.335172 BFGS: 42 19:02:47 -255.777275 0.268262 BFGS: 43 19:02:47 -255.779614 0.394566 BFGS: 44 19:02:47 -255.782526 0.142078 BFGS: 45 19:02:47 -255.788118 0.520167 BFGS: 46 19:02:47 -255.792600 0.597966 BFGS: 47 19:02:47 -255.797651 0.531553 BFGS: 48 19:02:47 -255.802410 0.431919 BFGS: 49 19:02:47 -255.809329 0.266579 BFGS: 50 19:02:47 -255.815168 0.280489 BFGS: 51 19:02:47 -255.821770 0.268342 BFGS: 52 19:02:47 -255.828588 0.374475 BFGS: 53 19:02:47 -255.833700 0.459601 BFGS: 54 19:02:47 -255.839969 0.499363 BFGS: 55 19:02:47 -255.845833 0.509895 BFGS: 56 19:02:47 -255.853129 0.508870 BFGS: 57 19:02:47 -255.871103 0.627179 BFGS: 58 19:02:47 -255.879847 0.450565 BFGS: 59 19:02:48 -255.883160 0.337395 BFGS: 60 19:02:48 -255.891422 0.302852 BFGS: 61 19:02:48 -255.898162 0.424251 BFGS: 62 19:02:48 -255.903211 0.270708 BFGS: 63 19:02:48 -255.908870 0.378941 BFGS: 64 19:02:48 -255.914094 0.335076 BFGS: 65 19:02:48 -255.918503 0.303614 BFGS: 66 19:02:48 -255.922127 0.304118 BFGS: 67 19:02:48 -255.925607 0.281546 BFGS: 68 19:02:48 -255.928719 0.179697 BFGS: 69 19:02:48 -255.931186 0.214605 BFGS: 70 19:02:48 -255.933218 0.093267 BFGS: 71 19:02:48 -255.935004 0.086418 BFGS: 72 19:02:48 -255.936685 0.117170 BFGS: 73 19:02:48 -255.938445 0.244734 BFGS: 74 19:02:48 -255.940267 0.158799 BFGS: 75 19:02:48 -255.942415 0.200495 BFGS: 76 19:02:48 -255.944738 0.217530 BFGS: 77 19:02:48 -255.947214 0.296060 BFGS: 78 19:02:48 -255.949135 0.265900 BFGS: 79 19:02:48 -255.953021 0.194605 BFGS: 80 19:02:48 -255.955853 0.090362 BFGS: 81 19:02:48 -255.961810 0.140969 BFGS: 82 19:02:48 -255.965389 0.431897 BFGS: 83 19:02:49 -255.970111 0.454066 BFGS: 84 19:02:49 -255.973941 0.301631 BFGS: 85 19:02:49 -255.976767 0.279052 BFGS: 86 19:02:49 -255.979270 0.134042 BFGS: 87 19:02:49 -255.981375 0.137040 BFGS: 88 19:02:49 -255.982878 0.084151 BFGS: 89 19:02:49 -255.984764 0.127861 BFGS: 90 19:02:49 -255.986769 0.202660 BFGS: 91 19:02:49 -255.986920 0.229390 BFGS: 92 19:02:49 -255.994249 0.343686 BFGS: 93 19:02:49 -255.999050 0.559292 BFGS: 94 19:02:49 -256.007353 0.436869 BFGS: 95 19:02:49 -256.012941 0.413418 BFGS: 96 19:02:49 -256.015373 0.475911 BFGS: 97 19:02:49 -256.019221 0.172264 BFGS: 98 19:02:49 -256.022540 0.093636 BFGS: 99 19:02:49 -256.024466 0.174927 BFGS: 100 19:02:49 -256.025543 0.202073 BFGS: 101 19:02:49 -256.028612 0.160045 BFGS: 102 19:02:49 -256.031145 0.421137 BFGS: 103 19:02:49 -256.033492 0.268979 BFGS: 104 19:02:49 -256.036058 0.449462 BFGS: 105 19:02:49 -256.037585 0.183121 BFGS: 106 19:02:49 -256.039286 0.147455 BFGS: 107 19:02:50 -256.040713 0.229753 BFGS: 108 19:02:50 -256.042795 0.335504 BFGS: 109 19:02:50 -256.044859 0.372878 BFGS: 110 19:02:50 -256.046937 0.309799 BFGS: 111 19:02:50 -256.049018 0.248432 BFGS: 112 19:02:50 -256.051027 0.101106 BFGS: 113 19:02:50 -256.052670 0.112309 BFGS: 114 19:02:50 -256.054316 0.239075 BFGS: 115 19:02:50 -256.055897 0.282055 BFGS: 116 19:02:50 -256.058093 0.248914 BFGS: 117 19:02:50 -256.060021 0.191604 BFGS: 118 19:02:50 -256.061232 0.334719 BFGS: 119 19:02:50 -256.064015 0.248451 BFGS: 120 19:02:50 -256.065020 0.094568 BFGS: 121 19:02:50 -256.065549 0.105603 BFGS: 122 19:02:50 -256.066069 0.054765 BFGS: 123 19:02:50 -256.066161 0.064054 BFGS: 124 19:02:50 -256.066636 0.078514 BFGS: 125 19:02:50 -256.067350 0.101379 BFGS: 126 19:02:50 -256.067986 0.072548 BFGS: 127 19:02:50 -256.068031 0.044218 BFGS: 128 19:02:50 -256.068592 0.044057 BFGS: 129 19:02:50 -256.069558 0.053200 BFGS: 130 19:02:50 -256.070123 0.049845 BFGS: 131 19:02:51 -256.071488 0.076646 BFGS: 132 19:02:51 -256.073198 0.125936 BFGS: 133 19:02:51 -256.073715 0.224119 BFGS: 134 19:02:51 -256.074388 0.088298 BFGS: 135 19:02:51 -256.074702 0.093635 BFGS: 136 19:02:51 -256.074965 0.102183 BFGS: 137 19:02:51 -256.075304 0.107636 BFGS: 138 19:02:51 -256.076209 0.209886 BFGS: 139 19:02:51 -256.077335 0.175774 BFGS: 140 19:02:51 -256.078379 0.263726 BFGS: 141 19:02:51 -256.080804 0.206193 BFGS: 142 19:02:51 -256.082032 0.203911 BFGS: 143 19:02:51 -256.083462 0.188158 BFGS: 144 19:02:51 -256.084973 0.170519 BFGS: 145 19:02:51 -256.085638 0.152259 BFGS: 146 19:02:51 -256.087291 0.136620 BFGS: 147 19:02:51 -256.089779 0.151399 BFGS: 148 19:02:51 -256.091436 0.163173 BFGS: 149 19:02:51 -256.093269 0.170796 BFGS: 150 19:02:51 -256.096750 0.176174 BFGS: 151 19:02:51 -256.098628 0.182580 BFGS: 152 19:02:51 -256.100614 0.198169 BFGS: 153 19:02:51 -256.102661 0.215417 BFGS: 154 19:02:51 -256.104732 0.247143 BFGS: 155 19:02:52 -256.106758 0.249420 BFGS: 156 19:02:52 -256.108835 0.272531 BFGS: 157 19:02:52 -256.111041 0.286184 BFGS: 158 19:02:52 -256.113227 0.314761 BFGS: 159 19:02:52 -256.115629 0.317469 BFGS: 160 19:02:52 -256.117843 0.362212 BFGS: 161 19:02:52 -256.120479 0.346333 BFGS: 162 19:02:52 -256.122750 0.399888 BFGS: 163 19:02:52 -256.125407 0.400183 BFGS: 164 19:02:52 -256.127807 0.435352 BFGS: 165 19:02:52 -256.130156 0.439832 BFGS: 166 19:02:52 -256.132469 0.457397 BFGS: 167 19:02:52 -256.134884 0.468809 BFGS: 168 19:02:52 -256.137346 0.484431 BFGS: 169 19:02:52 -256.139913 0.494556 BFGS: 170 19:02:52 -256.144110 0.509232 BFGS: 171 19:02:52 -256.147540 0.527152 BFGS: 172 19:02:52 -256.150117 0.532189 BFGS: 173 19:02:52 -256.152898 0.548569 BFGS: 174 19:02:52 -256.155864 0.544925 BFGS: 175 19:02:52 -256.157522 0.571655 BFGS: 176 19:02:52 -256.160625 0.561534 BFGS: 177 19:02:52 -256.165766 0.593278 BFGS: 178 19:02:53 -256.169031 0.568513 BFGS: 179 19:02:53 -256.171934 0.609061 BFGS: 180 19:02:53 -256.175372 0.581783 BFGS: 181 19:02:53 -256.178400 0.615375 BFGS: 182 19:02:53 -256.181819 0.603452 BFGS: 183 19:02:53 -256.185061 0.620408 BFGS: 184 19:02:53 -256.188518 0.616019 BFGS: 185 19:02:53 -256.191658 0.625337 BFGS: 186 19:02:53 -256.195679 0.607078 BFGS: 187 19:02:53 -256.199534 0.619632 BFGS: 188 19:02:53 -256.203143 0.616267 BFGS: 189 19:02:53 -256.206784 0.618892 BFGS: 190 19:02:53 -256.210484 0.614915 BFGS: 191 19:02:53 -256.214220 0.614831 BFGS: 192 19:02:53 -256.218007 0.608677 BFGS: 193 19:02:53 -256.222588 0.607163 BFGS: 194 19:02:53 -256.226455 0.602418 BFGS: 195 19:02:53 -256.232428 0.594735 BFGS: 196 19:02:53 -256.236089 0.606166 BFGS: 197 19:02:53 -256.240190 0.568620 BFGS: 198 19:02:53 -256.243844 0.599965 BFGS: 199 19:02:53 -256.248128 0.550357 BFGS: 200 19:02:53 -256.251890 0.574400 BFGS: 201 19:02:54 -256.256518 0.546909 BFGS: 202 19:02:54 -256.260441 0.553014 BFGS: 203 19:02:54 -256.264567 0.534873 BFGS: 204 19:02:54 -256.268582 0.531847 BFGS: 205 19:02:54 -256.272718 0.516441 BFGS: 206 19:02:54 -256.276777 0.508483 BFGS: 207 19:02:54 -256.280818 0.494158 BFGS: 208 19:02:54 -256.284164 0.517875 BFGS: 209 19:02:54 -256.288232 0.485548 BFGS: 210 19:02:54 -256.291954 0.495374 BFGS: 211 19:02:54 -256.295770 0.467536 BFGS: 212 19:02:54 -256.300130 0.462508 BFGS: 213 19:02:54 -256.303955 0.447025 BFGS: 214 19:02:54 -256.307982 0.425011 BFGS: 215 19:02:54 -256.311856 0.413769 BFGS: 216 19:02:54 -256.315885 0.384659 BFGS: 217 19:02:54 -256.320118 0.375293 BFGS: 218 19:02:54 -256.322061 0.340542 BFGS: 219 19:02:54 -256.325605 0.337902 BFGS: 220 19:02:55 -256.327197 0.342885 BFGS: 221 19:02:55 -256.335908 0.489677 BFGS: 222 19:02:55 -256.342214 0.363977 BFGS: 223 19:02:55 -256.347287 0.156295 BFGS: 224 19:02:55 -256.350188 0.279375 BFGS: 225 19:02:55 -256.350821 0.659406 BFGS: 226 19:02:55 -256.352588 0.317336 BFGS: 227 19:02:55 -256.356840 0.112239 BFGS: 228 19:02:55 -256.360956 0.261683 BFGS: 229 19:02:55 -256.362790 0.479698 BFGS: 230 19:02:55 -256.366761 0.491142 BFGS: 231 19:02:55 -256.373097 0.484699 BFGS: 232 19:02:55 -256.379090 0.680613 BFGS: 233 19:02:55 -256.384556 0.726509 BFGS: 234 19:02:55 -256.392425 0.701147 BFGS: 235 19:02:55 -256.398190 0.647856 BFGS: 236 19:02:55 -256.404152 0.576078 BFGS: 237 19:02:55 -256.409994 0.493110 BFGS: 238 19:02:55 -256.415039 0.415801 BFGS: 239 19:02:55 -256.420110 0.352855 BFGS: 240 19:02:55 -256.425289 0.319486 BFGS: 241 19:02:56 -256.430259 0.240831 BFGS: 242 19:02:56 -256.435317 0.248642 BFGS: 243 19:02:56 -256.439792 0.267792 BFGS: 244 19:02:56 -256.444937 0.302133 BFGS: 245 19:02:56 -256.443866 0.340289 BFGS: 246 19:02:56 -256.450986 0.377803 BFGS: 247 19:02:56 -256.455024 0.388419 BFGS: 248 19:02:56 -256.460041 0.507065 BFGS: 249 19:02:56 -256.461648 0.283287 BFGS: 250 19:02:56 -256.466650 0.245735 BFGS: 251 19:02:56 -256.472529 0.228690 BFGS: 252 19:02:56 -256.476705 0.247656 BFGS: 253 19:02:56 -256.478212 0.317106 BFGS: 254 19:02:56 -256.480902 0.416507 BFGS: 255 19:02:56 -256.486748 0.323138 BFGS: 256 19:02:56 -256.489131 0.244163 BFGS: 257 19:02:56 -256.489333 0.322850 BFGS: 258 19:02:56 -256.492417 0.278568 BFGS: 259 19:02:56 -256.490275 0.312959 BFGS: 260 19:02:56 -256.493250 0.128956 BFGS: 261 19:02:56 -256.489828 0.327466 BFGS: 262 19:02:57 -256.494342 0.139422 BFGS: 263 19:02:57 -256.494924 0.157472 BFGS: 264 19:02:57 -256.492035 0.276533 BFGS: 265 19:02:57 -256.495040 0.188731 BFGS: 266 19:02:57 -256.492817 0.208096 BFGS: 267 19:02:57 -256.495212 0.126703 BFGS: 268 19:02:57 -256.492942 0.226969 BFGS: 269 19:02:57 -256.495710 0.179244 BFGS: 270 19:02:57 -256.493523 0.166917 BFGS: 271 19:02:57 -256.495482 0.119557 BFGS: 272 19:02:58 -256.493969 0.214752 BFGS: 273 19:02:58 -256.496712 0.204259 BFGS: 274 19:02:58 -256.493367 0.153569 BFGS: 275 19:02:58 -256.495112 0.126106 BFGS: 276 19:02:58 -256.492384 0.216171 BFGS: 277 19:02:58 -256.495291 0.089031 BFGS: 278 19:02:58 -256.494926 0.187435 BFGS: 279 19:02:59 -256.495716 0.180209 BFGS: 280 19:02:59 -256.493401 0.111832 BFGS: 281 19:02:59 -256.494520 0.102415 BFGS: 282 19:02:59 -256.494343 0.201288 BFGS: 283 19:02:59 -256.495790 0.092000 BFGS: 284 19:02:59 -256.496459 0.089373 BFGS: 285 19:02:59 -256.491134 0.226720 BFGS: 286 19:02:59 -256.495168 0.195463 BFGS: 287 19:02:59 -256.494575 0.103381 BFGS: 288 19:03:00 -256.495949 0.092924 BFGS: 289 19:03:00 -256.493023 0.209282 BFGS: 290 19:03:00 -256.496715 0.159099 BFGS: 291 19:03:00 -256.493694 0.117598 BFGS: 292 19:03:00 -256.495396 0.097307 BFGS: 293 19:03:00 -256.494366 0.199257 BFGS: 294 19:03:00 -256.496683 0.165518 BFGS: 295 19:03:00 -256.497028 0.146297 BFGS: 296 19:03:00 -256.496999 0.091451 BFGS: 297 19:03:00 -256.497145 0.168693 BFGS: 298 19:03:00 -256.497940 0.180820 BFGS: 299 19:03:00 -256.498814 0.178239 BFGS: 300 19:03:01 -256.493947 0.100298 BFGS: 301 19:03:01 -256.495803 0.095990 BFGS: 302 19:03:01 -256.496580 0.187738 BFGS: 303 19:03:01 -256.499046 0.092935 BFGS: 304 19:03:01 -256.498721 0.178796 BFGS: 305 19:03:01 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0.154371 BFGS: 9887 19:10:32 -256.545957 0.170587 BFGS: 9888 19:10:32 -256.546869 0.153657 BFGS: 9889 19:10:32 -256.547400 0.094624 BFGS: 9890 19:10:32 -256.544398 0.180633 BFGS: 9891 19:10:32 -256.546530 0.168492 BFGS: 9892 19:10:32 -256.545726 0.154589 BFGS: 9893 19:10:32 -256.546571 0.153907 BFGS: 9894 19:10:32 -256.544937 0.174571 BFGS: 9895 19:10:32 -256.547374 0.153239 BFGS: 9896 19:10:32 -256.546919 0.166963 BFGS: 9897 19:10:32 -256.547539 0.094464 BFGS: 9898 19:10:32 -256.547341 0.165351 BFGS: 9899 19:10:32 -256.547476 0.164835 BFGS: 9900 19:10:32 -256.545211 0.155107 BFGS: 9901 19:10:32 -256.546079 0.154352 BFGS: 9902 19:10:32 -256.545894 0.170806 BFGS: 9903 19:10:32 -256.546902 0.153631 BFGS: 9904 19:10:32 -256.547428 0.094597 BFGS: 9905 19:10:32 -256.544333 0.180875 BFGS: 9906 19:10:32 -256.546473 0.168711 BFGS: 9907 19:10:32 -256.545758 0.154569 BFGS: 9908 19:10:32 -256.546601 0.153883 BFGS: 9909 19:10:33 -256.544879 0.174792 BFGS: 9910 19:10:33 -256.547400 0.094628 BFGS: 9911 19:10:33 -256.546942 0.166898 BFGS: 9912 19:10:33 -256.547539 0.164598 BFGS: 9913 19:10:33 -256.545173 0.155119 BFGS: 9914 19:10:33 -256.546044 0.154375 BFGS: 9915 19:10:33 -256.545955 0.170597 BFGS: 9916 19:10:33 -256.546869 0.153658 BFGS: 9917 19:10:33 -256.547400 0.094625 BFGS: 9918 19:10:33 -256.544395 0.180658 BFGS: 9919 19:10:33 -256.546529 0.168500 BFGS: 9920 19:10:33 -256.545726 0.154597 BFGS: 9921 19:10:33 -256.546571 0.153910 BFGS: 9922 19:10:33 -256.544935 0.174586 BFGS: 9923 19:10:33 -256.547374 0.153238 BFGS: 9924 19:10:33 -256.546919 0.166968 BFGS: 9925 19:10:33 -256.547539 0.094466 BFGS: 9926 19:10:33 -256.547341 0.165354 BFGS: 9927 19:10:33 -256.547476 0.164837 BFGS: 9928 19:10:33 -256.545210 0.155118 BFGS: 9929 19:10:33 -256.546078 0.154358 BFGS: 9930 19:10:34 -256.545893 0.170816 BFGS: 9931 19:10:34 -256.546902 0.153632 BFGS: 9932 19:10:34 -256.547428 0.094599 BFGS: 9933 19:10:34 -256.544330 0.180901 BFGS: 9934 19:10:34 -256.546472 0.168718 BFGS: 9935 19:10:34 -256.545757 0.154577 BFGS: 9936 19:10:34 -256.546601 0.153886 BFGS: 9937 19:10:34 -256.544878 0.174808 BFGS: 9938 19:10:34 -256.547400 0.094629 BFGS: 9939 19:10:34 -256.546943 0.166891 BFGS: 9940 19:10:34 -256.547539 0.164589 BFGS: 9941 19:10:34 -256.545172 0.155132 BFGS: 9942 19:10:34 -256.546042 0.154382 BFGS: 9943 19:10:34 -256.545955 0.170605 BFGS: 9944 19:10:34 -256.546868 0.153660 BFGS: 9945 19:10:34 -256.547399 0.094626 BFGS: 9946 19:10:34 -256.544393 0.180682 BFGS: 9947 19:10:34 -256.546530 0.168503 BFGS: 9948 19:10:34 -256.545724 0.154604 BFGS: 9949 19:10:34 -256.546570 0.153913 BFGS: 9950 19:10:34 -256.544935 0.174599 BFGS: 9951 19:10:35 -256.547374 0.153238 BFGS: 9952 19:10:35 -256.546919 0.166969 BFGS: 9953 19:10:35 -256.547538 0.094468 BFGS: 9954 19:10:35 -256.547342 0.165352 BFGS: 9955 19:10:35 -256.547477 0.164835 BFGS: 9956 19:10:35 -256.545208 0.155126 BFGS: 9957 19:10:35 -256.546077 0.154362 BFGS: 9958 19:10:35 -256.545893 0.170822 BFGS: 9959 19:10:35 -256.546901 0.153634 BFGS: 9960 19:10:35 -256.547428 0.094600 BFGS: 9961 19:10:35 -256.544328 0.180921 BFGS: 9962 19:10:35 -256.546473 0.168721 BFGS: 9963 19:10:35 -256.545755 0.154582 BFGS: 9964 19:10:35 -256.546599 0.153888 BFGS: 9965 19:10:35 -256.544877 0.174818 BFGS: 9966 19:10:35 -256.547399 0.094630 BFGS: 9967 19:10:35 -256.546942 0.166901 BFGS: 9968 19:10:35 -256.547539 0.094490 BFGS: 9969 19:10:35 -256.547348 0.165349 BFGS: 9970 19:10:35 -256.547477 0.164851 BFGS: 9971 19:10:35 -256.545208 0.155133 BFGS: 9972 19:10:35 -256.546076 0.154363 BFGS: 9973 19:10:36 -256.545894 0.170832 BFGS: 9974 19:10:36 -256.546900 0.153631 BFGS: 9975 19:10:36 -256.547427 0.094601 BFGS: 9976 19:10:36 -256.544328 0.180920 BFGS: 9977 19:10:36 -256.546473 0.168721 BFGS: 9978 19:10:36 -256.545754 0.154582 BFGS: 9979 19:10:36 -256.546599 0.153887 BFGS: 9980 19:10:36 -256.544877 0.174814 BFGS: 9981 19:10:36 -256.547398 0.094630 BFGS: 9982 19:10:36 -256.546943 0.166899 BFGS: 9983 19:10:36 -256.547539 0.094489 BFGS: 9984 19:10:36 -256.547348 0.165347 BFGS: 9985 19:10:36 -256.547478 0.164849 BFGS: 9986 19:10:36 -256.545207 0.155133 BFGS: 9987 19:10:36 -256.546076 0.154363 BFGS: 9988 19:10:36 -256.545894 0.170830 BFGS: 9989 19:10:36 -256.546900 0.153631 BFGS: 9990 19:10:36 -256.547427 0.094599 BFGS: 9991 19:10:36 -256.544328 0.180918 BFGS: 9992 19:10:36 -256.546474 0.168719 BFGS: 9993 19:10:36 -256.545753 0.154581 BFGS: 9994 19:10:37 -256.546598 0.153886 BFGS: 9995 19:10:37 -256.544877 0.174811 BFGS: 9996 19:10:37 -256.547398 0.094629 BFGS: 9997 19:10:37 -256.546943 0.166897 BFGS: 9998 19:10:37 -256.547539 0.094487 BFGS: 9999 19:10:37 -256.547349 0.165344 BFGS: 10000 19:10:37 -256.547478 0.164847 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.16106551575248265 eV/Angstrom Maximum stress component: 0.0012927182747020632 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.73528012 0.56214658 0.0425472 ] [0.26471988 0.06214658 0.4574528 ] [0.26471988 0.43785342 0.9574528 ] [0.73528012 0.93785342 0.5425472 ] [0.7646526 0.48409937 0.13898525] [0.2353474 0.98409937 0.36101475] [0.2353474 0.51590063 0.86101475] [0.7646526 0.01590063 0.63898525] [0.87386965 0.25515332 0.15250085] [0.12613035 0.75515332 0.34749915] [0.12613035 0.74484668 0.84749915] [0.87386965 0.24484668 0.65250085] [0.67054635 0.6207166 0.23199188] [0.32945365 0.1207166 0.26800812] [0.32945365 0.3792834 0.76800812] [0.67054635 0.8792834 0.73199188] [0.84528893 0.22616337 0.97622158] [0.15471107 0.72616337 0.52377842] [0.15471107 0.77383663 0.02377842] [0.84528893 0.27383663 0.47622158] [0.75841685 0.4717214 0.8943916 ] [0.24158315 0.9717214 0.6056084 ] [0.24158315 0.5282786 0.1056084 ] [0.75841685 0.0282786 0.3943916 ] [0.6205375 0.89851707 0.10512877] [0.3794625 0.39851707 0.39487123] [0.3794625 0.10148293 0.89487123] [0.6205375 0.60148293 0.60512877] [0.63360087 0.84057532 0.96550885] [0.36639913 0.34057532 0.53449115] [0.36639913 0.15942468 0.03449115] [0.63360087 0.65942468 0.46550885] [0.78757914 0.4000832 0.96158728] [0.21242086 0.9000832 0.53841272] [0.21242086 0.5999168 0.03841272] [0.78757914 0.0999168 0.46158728] [0.65489497 0.79662538 0.03745662] [0.34510503 0.29662538 0.46254338] [0.34510503 0.20337462 0.96254338] [0.65489497 0.70337462 0.53745662] [0.95608703 0.08276815 0.1624785 ] [0.04391297 0.58276815 0.3375215 ] [0.04391297 0.91723185 0.8375215 ] [0.95608703 0.41723185 0.6624785 ] [0.59797487 0.72445227 0.3013829 ] [0.40202513 0.22445227 0.1986171 ] [0.40202513 0.27554773 0.6986171 ] [0.59797487 0.77554773 0.8013829 ]] cellpar = Cell([[6.989428267534582, -4.519184689430413e-17, 0.3758612304156852], [-1.6904638007590942e-17, 5.3044822207978735, 2.5542431599563934e-17], [2.4095674016294444, 5.0463477047757285e-17, 13.30303861101543]]) forces = [[ 1.58664643e-05 8.01562034e-06 1.97998458e-05] [-1.58664643e-05 8.01562034e-06 -1.97998458e-05] [-1.58664643e-05 -8.01562034e-06 -1.97998458e-05] [ 1.58664643e-05 -8.01562034e-06 1.97998458e-05] [ 4.54445400e-04 -5.08980832e-04 7.11176584e-04] [-4.54445400e-04 -5.08980832e-04 -7.11176584e-04] [-4.54445400e-04 5.08980832e-04 -7.11176584e-04] [ 4.54445400e-04 5.08980832e-04 7.11176584e-04] [-2.38955014e-04 3.76673116e-04 -5.80336716e-05] [ 2.38955014e-04 3.76673116e-04 5.80336716e-05] [ 2.38955014e-04 -3.76673116e-04 5.80336716e-05] [-2.38955014e-04 -3.76673116e-04 -5.80336716e-05] [ 5.39555906e-04 -8.07593177e-04 -1.30260252e-03] [-5.39555906e-04 -8.07593177e-04 1.30260252e-03] [-5.39555906e-04 8.07593177e-04 1.30260252e-03] [ 5.39555906e-04 8.07593177e-04 -1.30260252e-03] [ 2.59382523e-05 -7.49139251e-05 -2.43236594e-05] [-2.59382523e-05 -7.49139251e-05 2.43236594e-05] [-2.59382523e-05 7.49139251e-05 2.43236594e-05] [ 2.59382523e-05 7.49139251e-05 -2.43236594e-05] [ 3.91252159e-05 2.62606904e-05 -1.56814986e-04] [-3.91252159e-05 2.62606904e-05 1.56814986e-04] [-3.91252159e-05 -2.62606904e-05 1.56814986e-04] [ 3.91252159e-05 -2.62606904e-05 -1.56814986e-04] [-2.14053271e-05 6.39980959e-05 4.95678506e-05] [ 2.14053271e-05 6.39980959e-05 -4.95678506e-05] [ 2.14053271e-05 -6.39980959e-05 -4.95678506e-05] [-2.14053271e-05 -6.39980959e-05 4.95678506e-05] [-5.62440690e-05 8.84053203e-05 -8.06143742e-05] [ 5.62440690e-05 8.84053203e-05 8.06143742e-05] [ 5.62440690e-05 -8.84053203e-05 8.06143742e-05] [-5.62440690e-05 -8.84053203e-05 -8.06143742e-05] [ 1.25282193e-04 -7.35373308e-04 -8.86740486e-04] [-1.25282193e-04 -7.35373308e-04 8.86740486e-04] [-1.25282193e-04 7.35373308e-04 8.86740486e-04] [ 1.25282193e-04 7.35373308e-04 -8.86740486e-04] [-1.22976931e-02 -1.14870638e-02 -1.37161319e-02] [ 1.22976931e-02 -1.14870638e-02 1.37161319e-02] [ 1.22976931e-02 1.14870638e-02 1.37161319e-02] [-1.22976931e-02 1.14870638e-02 -1.37161319e-02] [ 1.61065516e-01 9.27879918e-02 -3.72532645e-02] [-1.61065516e-01 9.27879918e-02 3.72532645e-02] [-1.61065516e-01 -9.27879918e-02 3.72532645e-02] [ 1.61065516e-01 -9.27879918e-02 -3.72532645e-02] [-7.78051071e-03 -7.96395786e-02 7.37869686e-02] [ 7.78051071e-03 -7.96395786e-02 -7.37869686e-02] [ 7.78051071e-03 7.96395786e-02 -7.37869686e-02] [-7.78051071e-03 7.96395786e-02 7.37869686e-02]] stress = [ 1.03379538e-04 -1.17669040e-03 -1.03745328e-03 -2.58514803e-19 1.29271827e-03 3.83307983e-21] energy per atom = -5.275584361864026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0