element(s): ['C', 'H', 'N'] AFLOW prototype label: AB8C6_mP60_14_e_8e_6e 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', '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: ['7.5616', '1.3832522', '0.85159226', '109.5798', '0.76371921', '0.038142176', '0.8049672', '0.73024675', '0.1907595', '0.20865637', '0.76419982', '0.037253871', '0.20360131', '0.56398565', '0.9339022', '0.88574012', '0.65595002', '0.74658991', '0.71819997', '0.50525938', '0.84222693', '0.5427808', '0.85554446', '0.957262', '0.57231454', '0.94844121', '0.21178328', '0.59016666', '0.060754103', '0.14501641', '0.83220878', '0.78309183', '0.1346874', '0.94068369', '0.69649951', '0.11263097', '0.10586099', '0.67138207', '0.92639478', '0.82009177', '0.64100309', '0.83537211', '0.64806053', '0.84271218', '0.043850774', '0.64019989', '0.99865951', '0.12601328', '0.66678248'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.23628079 0.03814218 0.43131359] [0.26975325 0.1907595 0.06109688] [0.23580018 0.03725387 0.03219887] [0.43601435 0.9339022 0.55027423] [0.34404998 0.74658991 0.62585001] [0.49474062 0.84222693 0.95195982] [0.14445554 0.957262 0.572141 ] [0.05155879 0.21178328 0.46139213] [0.9392459 0.14501641 0.10703712] [0.21690817 0.1346874 0.27622448] [0.30350049 0.11263097 0.1976395 ] [0.32861793 0.92639478 0.50852616] [0.35899691 0.83537211 0.71093638] [0.15728782 0.04385077 0.51708793] [0.00134049 0.12601328 0.33455801]] spacegroup = 14 cell = [[11.4577, 0, 0], [0, 10.4596, 0], [-5.0432049280218, 0, 4.003992559181]] ========================================= Step Time Energy fmax BFGS: 0 18:50:59 -227.119537 12.833260 BFGS: 1 18:50:59 -233.330901 8.125509 BFGS: 2 18:50:59 -232.838551 4.684602 BFGS: 3 18:51:00 -233.757616 3.656415 BFGS: 4 18:51:00 -234.921828 2.127006 BFGS: 5 18:51:01 -235.772725 2.635408 BFGS: 6 18:51:02 -236.239556 0.870886 BFGS: 7 18:51:03 -236.455467 4.361208 BFGS: 8 18:51:03 -236.352158 3.693543 BFGS: 9 18:51:04 -236.649369 2.985748 BFGS: 10 18:51:05 -236.801362 1.833299 BFGS: 11 18:51:05 -236.742441 7.523226 BFGS: 12 18:51:06 -236.972762 1.254520 BFGS: 13 18:51:07 -237.049999 1.553452 BFGS: 14 18:51:08 -237.180114 0.965046 BFGS: 15 18:51:08 -237.349488 0.509091 BFGS: 16 18:51:09 -237.420962 0.611971 BFGS: 17 18:51:10 -237.546599 0.536891 BFGS: 18 18:51:11 -237.658802 0.666599 BFGS: 19 18:51:11 -237.770797 0.756023 BFGS: 20 18:51:12 -237.891451 0.735363 BFGS: 21 18:51:13 -238.014970 0.851962 BFGS: 22 18:51:14 -238.140563 0.577520 BFGS: 23 18:51:14 -238.228110 1.182409 BFGS: 24 18:51:15 -238.324163 0.752402 BFGS: 25 18:51:15 -238.414188 1.031388 BFGS: 26 18:51:16 -238.498942 0.980520 BFGS: 27 18:51:16 -238.556805 1.063739 BFGS: 28 18:51:17 -238.624550 0.784226 BFGS: 29 18:51:18 -238.699297 0.506567 BFGS: 30 18:51:18 -238.764930 0.365822 BFGS: 31 18:51:19 -238.843910 0.398325 BFGS: 32 18:51:19 -238.921210 0.356143 BFGS: 33 18:51:20 -238.986393 0.675943 BFGS: 34 18:51:20 -239.035234 0.825628 BFGS: 35 18:51:21 -239.084799 0.799521 BFGS: 36 18:51:22 -239.140014 0.653102 BFGS: 37 18:51:22 -239.199590 0.419472 BFGS: 38 18:51:23 -239.219347 0.318955 BFGS: 39 18:51:24 -239.255783 0.350905 BFGS: 40 18:51:24 -239.290412 0.381381 BFGS: 41 18:51:25 -239.326067 0.482298 BFGS: 42 18:51:26 -239.352513 0.362359 BFGS: 43 18:51:27 -239.387590 0.295602 BFGS: 44 18:51:27 -239.401296 0.184696 BFGS: 45 18:51:28 -239.413583 0.236938 BFGS: 46 18:51:29 -239.423830 0.225815 BFGS: 47 18:51:29 -239.449243 0.266836 BFGS: 48 18:51:30 -239.462984 0.211564 BFGS: 49 18:51:31 -239.474418 0.222404 BFGS: 50 18:51:31 -239.487413 0.232076 BFGS: 51 18:51:32 -239.501326 0.262661 BFGS: 52 18:51:32 -239.516513 0.277395 BFGS: 53 18:51:33 -239.538296 0.247037 BFGS: 54 18:51:33 -239.548145 0.352001 BFGS: 55 18:51:34 -239.563399 0.219820 BFGS: 56 18:51:34 -239.584927 0.269324 BFGS: 57 18:51:35 -239.609463 0.389111 BFGS: 58 18:51:36 -239.630116 0.456952 BFGS: 59 18:51:36 -239.651283 0.482869 BFGS: 60 18:51:37 -239.668082 0.500354 BFGS: 61 18:51:38 -239.684692 0.468683 BFGS: 62 18:51:39 -239.700728 0.165334 BFGS: 63 18:51:40 -239.713244 0.194187 BFGS: 64 18:51:40 -239.722718 0.154433 BFGS: 65 18:51:41 -239.734565 0.139863 BFGS: 66 18:51:41 -239.744799 0.126253 BFGS: 67 18:51:42 -239.754132 0.162619 BFGS: 68 18:51:42 -239.766996 0.195348 BFGS: 69 18:51:42 -239.779215 0.206892 BFGS: 70 18:51:43 -239.788070 0.197042 BFGS: 71 18:51:43 -239.797557 0.158844 BFGS: 72 18:51:43 -239.807842 0.127119 BFGS: 73 18:51:43 -239.819004 0.136956 BFGS: 74 18:51:43 -239.822835 0.141090 BFGS: 75 18:51:44 -239.841212 0.293418 BFGS: 76 18:51:45 -239.855798 0.260373 BFGS: 77 18:51:46 -239.866990 0.299179 BFGS: 78 18:51:46 -239.876008 0.206240 BFGS: 79 18:51:47 -239.883265 0.196107 BFGS: 80 18:51:48 -239.895988 0.168124 BFGS: 81 18:51:48 -239.901330 0.627953 BFGS: 82 18:51:49 -239.916942 0.419636 BFGS: 83 18:51:50 -239.923565 0.336885 BFGS: 84 18:51:50 -239.933376 0.257749 BFGS: 85 18:51:51 -239.942048 0.212632 BFGS: 86 18:51:52 -239.949464 0.193343 BFGS: 87 18:51:53 -239.956415 0.200518 BFGS: 88 18:51:53 -239.964612 0.213134 BFGS: 89 18:51:54 -239.979339 0.250330 BFGS: 90 18:51:55 -239.979155 0.190806 BFGS: 91 18:51:56 -239.982378 0.169954 BFGS: 92 18:51:56 -239.969297 0.203789 BFGS: 93 18:51:57 -239.980272 0.146771 BFGS: 94 18:51:58 -239.983921 0.144398 BFGS: 95 18:51:58 -239.990987 0.100491 BFGS: 96 18:51:59 -239.994597 0.119573 BFGS: 97 18:51:59 -240.000458 0.150149 BFGS: 98 18:52:00 -240.004842 0.191442 BFGS: 99 18:52:01 -240.008745 0.217479 BFGS: 100 18:52:02 -240.014666 0.229580 BFGS: 101 18:52:02 -240.021557 0.224590 BFGS: 102 18:52:03 -240.018904 0.169207 BFGS: 103 18:52:03 -240.032875 0.160598 BFGS: 104 18:52:04 -240.040607 0.149129 BFGS: 105 18:52:05 -240.048355 0.119014 BFGS: 106 18:52:05 -240.046627 0.124508 BFGS: 107 18:52:06 -240.057715 0.101452 BFGS: 108 18:52:06 -240.060064 0.096902 BFGS: 109 18:52:07 -240.061921 0.117523 BFGS: 110 18:52:08 -240.057884 0.108511 BFGS: 111 18:52:08 -240.071432 0.191827 BFGS: 112 18:52:09 -240.073523 0.139874 BFGS: 113 18:52:09 -240.077373 0.071934 BFGS: 114 18:52:10 -240.063749 0.055030 BFGS: 115 18:52:11 -240.066140 0.078137 BFGS: 116 18:52:11 -240.068592 0.098718 BFGS: 117 18:52:12 -240.071696 0.123945 BFGS: 118 18:52:13 -240.074438 0.131551 BFGS: 119 18:52:13 -240.079252 0.147034 BFGS: 120 18:52:14 -240.084272 0.148092 BFGS: 121 18:52:14 -240.088078 0.154252 BFGS: 122 18:52:15 -240.091847 0.152486 BFGS: 123 18:52:15 -240.095923 0.149897 BFGS: 124 18:52:16 -240.102842 0.142994 BFGS: 125 18:52:17 -240.109440 0.131368 BFGS: 126 18:52:17 -240.117619 0.114444 BFGS: 127 18:52:18 -240.122743 0.108872 BFGS: 128 18:52:19 -240.126333 0.108553 BFGS: 129 18:52:19 -240.132647 0.115398 BFGS: 130 18:52:20 -240.134438 0.109651 BFGS: 131 18:52:21 -240.136843 0.110624 BFGS: 132 18:52:22 -240.148149 0.105245 BFGS: 133 18:52:22 -240.151408 0.113571 BFGS: 134 18:52:23 -240.157125 0.156101 BFGS: 135 18:52:23 -240.164706 0.166962 BFGS: 136 18:52:24 -240.166019 0.149521 BFGS: 137 18:52:25 -240.176373 0.212424 BFGS: 138 18:52:26 -240.183144 0.135207 BFGS: 139 18:52:26 -240.188451 0.121539 BFGS: 140 18:52:27 -240.192713 0.086756 BFGS: 141 18:52:27 -240.195695 0.062509 BFGS: 142 18:52:27 -240.198117 0.090082 BFGS: 143 18:52:28 -240.200656 0.098778 BFGS: 144 18:52:29 -240.203668 0.187116 BFGS: 145 18:52:30 -240.207401 0.142958 BFGS: 146 18:52:31 -240.212397 0.162477 BFGS: 147 18:52:31 -240.214866 0.157015 BFGS: 148 18:52:32 -240.219119 0.154857 BFGS: 149 18:52:32 -240.227171 0.143593 BFGS: 150 18:52:33 -240.231291 0.136079 BFGS: 151 18:52:33 -240.235701 0.126038 BFGS: 152 18:52:34 -240.240291 0.119464 BFGS: 153 18:52:35 -240.245051 0.125082 BFGS: 154 18:52:35 -240.250176 0.135262 BFGS: 155 18:52:36 -240.254717 0.144532 BFGS: 156 18:52:37 -240.262273 0.143917 BFGS: 157 18:52:37 -240.268581 0.151205 BFGS: 158 18:52:38 -240.280504 0.135469 BFGS: 159 18:52:38 -240.286045 0.131754 BFGS: 160 18:52:39 -240.290243 0.141003 BFGS: 161 18:52:39 -240.298408 0.127550 BFGS: 162 18:52:40 -240.301965 0.137613 BFGS: 163 18:52:41 -240.305978 0.129591 BFGS: 164 18:52:41 -240.310855 0.132893 BFGS: 165 18:52:42 -240.313756 0.125807 BFGS: 166 18:52:42 -240.318376 0.123008 BFGS: 167 18:52:43 -240.328822 0.110927 BFGS: 168 18:52:44 -240.324678 0.268642 BFGS: 169 18:52:44 -240.328713 0.205197 BFGS: 170 18:52:45 -240.332497 0.138648 BFGS: 171 18:52:45 -240.334925 0.082072 BFGS: 172 18:52:46 -240.346781 0.121123 BFGS: 173 18:52:47 -240.346440 0.117336 BFGS: 174 18:52:47 -240.336581 0.107863 BFGS: 175 18:52:48 -240.338066 0.096070 BFGS: 176 18:52:49 -240.349227 0.096979 BFGS: 177 18:52:49 -240.353243 0.149855 BFGS: 178 18:52:50 -240.353814 0.147111 BFGS: 179 18:52:51 -240.356877 0.122033 BFGS: 180 18:52:51 -240.357562 0.091823 BFGS: 181 18:52:52 -240.359167 0.071937 BFGS: 182 18:52:52 -240.361572 0.078716 BFGS: 183 18:52:53 -240.363864 0.084842 BFGS: 184 18:52:53 -240.366675 0.093520 BFGS: 185 18:52:54 -240.376584 0.100525 BFGS: 186 18:52:54 -240.371756 0.112080 BFGS: 187 18:52:55 -240.376363 0.112618 BFGS: 188 18:52:56 -240.381280 0.117965 BFGS: 189 18:52:56 -240.386149 0.124176 BFGS: 190 18:52:57 -240.384346 0.122552 BFGS: 191 18:52:57 -240.390661 0.122164 BFGS: 192 18:52:58 -240.396503 0.122324 BFGS: 193 18:52:59 -240.401445 0.122859 BFGS: 194 18:52:59 -240.407688 0.132059 BFGS: 195 18:53:00 -240.414012 0.138801 BFGS: 196 18:53:00 -240.422208 0.148155 BFGS: 197 18:53:01 -240.428042 0.151441 BFGS: 198 18:53:01 -240.432997 0.157399 BFGS: 199 18:53:02 -240.438750 0.158599 BFGS: 200 18:53:03 -240.440797 0.150798 BFGS: 201 18:53:04 -240.445670 0.164949 BFGS: 202 18:53:04 -240.448987 0.161208 BFGS: 203 18:53:05 -240.448008 0.163330 BFGS: 204 18:53:05 -240.460253 0.157260 BFGS: 205 18:53:06 -240.465890 0.153935 BFGS: 206 18:53:07 -240.464880 0.148819 BFGS: 207 18:53:08 -240.477057 0.145965 BFGS: 208 18:53:08 -240.475898 0.138642 BFGS: 209 18:53:09 -240.482979 0.133454 BFGS: 210 18:53:09 -240.488305 0.126187 BFGS: 211 18:53:10 -240.493591 0.122039 BFGS: 212 18:53:11 -240.498672 0.116213 BFGS: 213 18:53:11 -240.505252 0.111802 BFGS: 214 18:53:12 -240.510020 0.106254 BFGS: 215 18:53:13 -240.514559 0.103635 BFGS: 216 18:53:13 -240.518985 0.099116 BFGS: 217 18:53:14 -240.523625 0.098764 BFGS: 218 18:53:15 -240.527732 0.094243 BFGS: 219 18:53:15 -240.531631 0.093903 BFGS: 220 18:53:16 -240.535433 0.088280 BFGS: 221 18:53:17 -240.539005 0.089435 BFGS: 222 18:53:17 -240.543197 0.084192 BFGS: 223 18:53:18 -240.546474 0.084839 BFGS: 224 18:53:19 -240.552171 0.083973 BFGS: 225 18:53:19 -240.555210 0.084507 BFGS: 226 18:53:20 -240.558139 0.083813 BFGS: 227 18:53:20 -240.566140 0.084186 BFGS: 228 18:53:21 -240.567921 0.083785 BFGS: 229 18:53:21 -240.570636 0.083458 BFGS: 230 18:53:22 -240.576134 0.082329 BFGS: 231 18:53:22 -240.578613 0.082374 BFGS: 232 18:53:23 -240.580936 0.081963 BFGS: 233 18:53:24 -240.583189 0.081793 BFGS: 234 18:53:24 -240.585356 0.081087 BFGS: 235 18:53:25 -240.587490 0.080590 BFGS: 236 18:53:25 -240.589018 0.079922 BFGS: 237 18:53:26 -240.591044 0.078848 BFGS: 238 18:53:27 -240.592746 0.078209 BFGS: 239 18:53:27 -240.595768 0.077178 BFGS: 240 18:53:28 -240.600491 0.076514 BFGS: 241 18:53:28 -240.600548 0.075742 BFGS: 242 18:53:29 -240.595884 0.075072 BFGS: 243 18:53:30 -240.597759 0.066013 BFGS: 244 18:53:30 -240.599722 0.064264 BFGS: 245 18:53:30 -240.603523 0.062238 BFGS: 246 18:53:31 -240.605514 0.063517 BFGS: 247 18:53:32 -240.605457 0.065180 BFGS: 248 18:53:32 -240.608621 0.068485 BFGS: 249 18:53:33 -240.610705 0.069942 BFGS: 250 18:53:33 -240.614238 0.071933 BFGS: 251 18:53:34 -240.616440 0.073445 BFGS: 252 18:53:35 -240.618835 0.074471 BFGS: 253 18:53:35 -240.622522 0.076778 BFGS: 254 18:53:36 -240.625089 0.076476 BFGS: 255 18:53:36 -240.627626 0.078804 BFGS: 256 18:53:37 -240.632882 0.079875 BFGS: 257 18:53:37 -240.634737 0.084421 BFGS: 258 18:53:37 -240.640267 0.088515 BFGS: 259 18:53:38 -240.644802 0.090620 BFGS: 260 18:53:38 -240.647625 0.095542 BFGS: 261 18:53:39 -240.650312 0.101355 BFGS: 262 18:53:40 -240.653184 0.103428 BFGS: 263 18:53:40 -240.656305 0.109568 BFGS: 264 18:53:41 -240.665611 0.112211 BFGS: 265 18:53:42 -240.667108 0.114949 BFGS: 266 18:53:42 -240.669918 0.116625 BFGS: 267 18:53:43 -240.673157 0.118473 BFGS: 268 18:53:43 -240.681904 0.134053 BFGS: 269 18:53:44 -240.687497 0.158509 BFGS: 270 18:53:45 -240.691914 0.142917 BFGS: 271 18:53:45 -240.696706 0.135736 BFGS: 272 18:53:46 -240.703296 0.117242 BFGS: 273 18:53:46 -240.709339 0.094237 BFGS: 274 18:53:47 -240.711118 0.087065 BFGS: 275 18:53:48 -240.707985 0.083405 BFGS: 276 18:53:49 -240.708430 0.070801 BFGS: 277 18:53:49 -240.710228 0.058342 BFGS: 278 18:53:50 -240.714990 0.054374 BFGS: 279 18:53:50 -240.716207 0.057274 BFGS: 280 18:53:51 -240.718341 0.059049 BFGS: 281 18:53:51 -240.716848 0.077118 BFGS: 282 18:53:52 -240.719943 0.091600 BFGS: 283 18:53:52 -240.723328 0.108130 BFGS: 284 18:53:53 -240.727178 0.109188 BFGS: 285 18:53:53 -240.731324 0.101566 BFGS: 286 18:53:54 -240.733680 0.087185 BFGS: 287 18:53:54 -240.738225 0.076909 BFGS: 288 18:53:54 -240.739358 0.059928 BFGS: 289 18:53:54 -240.741028 0.067706 BFGS: 290 18:53:54 -240.743086 0.053053 BFGS: 291 18:53:55 -240.750592 0.081854 BFGS: 292 18:53:55 -240.747349 0.064808 BFGS: 293 18:53:56 -240.749724 0.060116 BFGS: 294 18:53:56 -240.754195 0.066247 BFGS: 295 18:53:57 -240.761250 0.101760 BFGS: 296 18:53:58 -240.763031 0.083043 BFGS: 297 18:53:58 -240.760597 0.110419 BFGS: 298 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-240.958053 0.048057 BFGS: 8761 19:57:34 -240.956743 0.028660 BFGS: 8762 19:57:34 -240.950887 0.015192 BFGS: 8763 19:57:35 -240.951033 0.012352 BFGS: 8764 19:57:35 -240.956428 0.035773 BFGS: 8765 19:57:35 -240.950747 0.010263 BFGS: 8766 19:57:35 -240.950790 0.008705 BFGS: 8767 19:57:36 -240.958053 0.048219 BFGS: 8768 19:57:36 -240.956808 0.024003 BFGS: 8769 19:57:37 -240.950943 0.014173 BFGS: 8770 19:57:37 -240.951057 0.011755 BFGS: 8771 19:57:37 -240.956799 0.039918 BFGS: 8772 19:57:37 -240.950758 0.009838 BFGS: 8773 19:57:38 -240.950797 0.008391 BFGS: 8774 19:57:38 -240.958054 0.048142 BFGS: 8775 19:57:38 -240.956794 0.026063 BFGS: 8776 19:57:39 -240.950896 0.014993 BFGS: 8777 19:57:39 -240.951035 0.012322 BFGS: 8778 19:57:39 -240.956424 0.035852 BFGS: 8779 19:57:40 -240.950749 0.010238 BFGS: 8780 19:57:40 -240.950791 0.008680 BFGS: 8781 19:57:40 -240.958053 0.048237 BFGS: 8782 19:57:41 -240.956806 0.024447 BFGS: 8783 19:57:41 -240.950932 0.014386 BFGS: 8784 19:57:41 -240.951052 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-240.951038 0.012251 BFGS: 8834 19:57:57 -240.956417 0.036057 BFGS: 8835 19:57:57 -240.950751 0.010163 BFGS: 8836 19:57:57 -240.950792 0.008599 BFGS: 8837 19:57:58 -240.958053 0.048330 BFGS: 8838 19:57:58 -240.956803 0.025020 BFGS: 8839 19:57:58 -240.950919 0.014628 BFGS: 8840 19:57:59 -240.951046 0.012064 BFGS: 8841 19:57:59 -240.956397 0.036398 BFGS: 8842 19:57:59 -240.950755 0.010013 BFGS: 8843 19:57:59 -240.950796 0.008468 BFGS: 8844 19:58:00 -240.958053 0.048310 BFGS: 8845 19:58:00 -240.956796 0.025903 BFGS: 8846 19:58:00 -240.950900 0.014948 BFGS: 8847 19:58:01 -240.951037 0.012290 BFGS: 8848 19:58:01 -240.956421 0.035988 BFGS: 8849 19:58:01 -240.950750 0.010193 BFGS: 8850 19:58:01 -240.950792 0.008625 BFGS: 8851 19:58:02 -240.958053 0.048341 BFGS: 8852 19:58:02 -240.956805 0.024761 BFGS: 8853 19:58:02 -240.950926 0.014523 BFGS: 8854 19:58:03 -240.951049 0.011988 BFGS: 8855 19:58:03 -240.956388 0.036535 BFGS: 8856 19:58:03 -240.950757 0.009952 BFGS: 8857 19:58:04 -240.950797 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0.011547 BFGS: 9880 20:02:27 -240.957147 0.040404 BFGS: 9881 20:02:27 -240.950763 0.009678 BFGS: 9882 20:02:27 -240.950800 0.008232 BFGS: 9883 20:02:27 -240.958055 0.048202 BFGS: 9884 20:02:27 -240.956786 0.026701 BFGS: 9885 20:02:27 -240.950885 0.015207 BFGS: 9886 20:02:27 -240.951031 0.012419 BFGS: 9887 20:02:27 -240.956433 0.035706 BFGS: 9888 20:02:28 -240.950746 0.010315 BFGS: 9889 20:02:28 -240.950789 0.008746 BFGS: 9890 20:02:28 -240.958054 0.048248 BFGS: 9891 20:02:28 -240.956809 0.023280 BFGS: 9892 20:02:28 -240.950961 0.013866 BFGS: 9893 20:02:28 -240.951066 0.011533 BFGS: 9894 20:02:29 -240.957145 0.040439 BFGS: 9895 20:02:29 -240.950764 0.009666 BFGS: 9896 20:02:29 -240.950801 0.008223 BFGS: 9897 20:02:29 -240.958055 0.048199 BFGS: 9898 20:02:29 -240.956785 0.026759 BFGS: 9899 20:02:30 -240.950884 0.015227 BFGS: 9900 20:02:30 -240.951030 0.012434 BFGS: 9901 20:02:30 -240.956434 0.035684 BFGS: 9902 20:02:30 -240.950746 0.010327 BFGS: 9903 20:02:30 -240.950789 0.008756 BFGS: 9904 20:02:30 -240.958054 0.048251 BFGS: 9905 20:02:30 -240.956810 0.023068 BFGS: 9906 20:02:31 -240.950966 0.013780 BFGS: 9907 20:02:31 -240.951069 0.011469 BFGS: 9908 20:02:31 -240.957137 0.040557 BFGS: 9909 20:02:31 -240.950765 0.009614 BFGS: 9910 20:02:32 -240.950802 0.008177 BFGS: 9911 20:02:32 -240.958055 0.048195 BFGS: 9912 20:02:32 -240.956782 0.026933 BFGS: 9913 20:02:32 -240.950881 0.015282 BFGS: 9914 20:02:33 -240.951029 0.012462 BFGS: 9915 20:02:33 -240.956437 0.035634 BFGS: 9916 20:02:33 -240.950745 0.010348 BFGS: 9917 20:02:34 -240.950789 0.008775 BFGS: 9918 20:02:34 -240.958054 0.048258 BFGS: 9919 20:02:34 -240.956811 0.022372 BFGS: 9920 20:02:34 -240.950982 0.013479 BFGS: 9921 20:02:35 -240.951077 0.011253 BFGS: 9922 20:02:35 -240.957111 0.040947 BFGS: 9923 20:02:35 -240.950770 0.009437 BFGS: 9924 20:02:35 -240.950806 0.008023 BFGS: 9925 20:02:36 -240.958055 0.048173 BFGS: 9926 20:02:36 -240.956773 0.027445 BFGS: 9927 20:02:36 -240.950874 0.015422 BFGS: 9928 20:02:36 -240.951026 0.012521 BFGS: 9929 20:02:37 -240.956444 0.035515 BFGS: 9930 20:02:37 -240.950743 0.010394 BFGS: 9931 20:02:37 -240.950787 0.008815 BFGS: 9932 20:02:37 -240.958054 0.048267 BFGS: 9933 20:02:38 -240.950819 0.007479 BFGS: 9934 20:02:38 -240.956739 0.028824 BFGS: 9935 20:02:38 -240.956800 0.025463 BFGS: 9936 20:02:38 -240.951018 0.012685 BFGS: 9937 20:02:39 -240.951088 0.010892 BFGS: 9938 20:02:39 -240.957088 0.041409 BFGS: 9939 20:02:39 -240.950777 0.009148 BFGS: 9940 20:02:39 -240.950810 0.007786 BFGS: 9941 20:02:40 -240.958055 0.048112 BFGS: 9942 20:02:40 -240.956761 0.028013 BFGS: 9943 20:02:40 -240.950956 0.015160 BFGS: 9944 20:02:41 -240.951029 0.012450 BFGS: 9945 20:02:41 -240.956447 0.035569 BFGS: 9946 20:02:41 -240.951115 0.010143 BFGS: 9947 20:02:41 -240.950788 0.008852 BFGS: 9948 20:02:41 -240.958159 0.047043 BFGS: 9949 20:02:42 -240.950817 0.007555 BFGS: 9950 20:02:42 -240.956750 0.028437 BFGS: 9951 20:02:42 -240.956805 0.024592 BFGS: 9952 20:02:43 -240.951062 0.011752 BFGS: 9953 20:02:43 -240.951111 0.010258 BFGS: 9954 20:02:43 -240.958174 0.046989 BFGS: 9955 20:02:43 -240.950789 0.008740 BFGS: 9956 20:02:44 -240.950817 0.007533 BFGS: 9957 20:02:44 -240.958055 0.047986 BFGS: 9958 20:02:44 -240.956744 0.028655 BFGS: 9959 20:02:45 -240.950967 0.014967 BFGS: 9960 20:02:45 -240.951034 0.012290 BFGS: 9961 20:02:45 -240.956435 0.035724 BFGS: 9962 20:02:46 -240.950748 0.010228 BFGS: 9963 20:02:46 -240.950790 0.008713 BFGS: 9964 20:02:46 -240.958054 0.048104 BFGS: 9965 20:02:47 -240.956808 0.023978 BFGS: 9966 20:02:47 -240.950944 0.014117 BFGS: 9967 20:02:47 -240.951058 0.011716 BFGS: 9968 20:02:47 -240.956804 0.039756 BFGS: 9969 20:02:48 -240.950758 0.009832 BFGS: 9970 20:02:48 -240.950797 0.008406 BFGS: 9971 20:02:49 -240.958054 0.048049 BFGS: 9972 20:02:49 -240.956794 0.026007 BFGS: 9973 20:02:49 -240.950897 0.015001 BFGS: 9974 20:02:49 -240.951036 0.012277 BFGS: 9975 20:02:50 -240.956426 0.035735 BFGS: 9976 20:02:50 -240.950749 0.010223 BFGS: 9977 20:02:50 -240.950791 0.008688 BFGS: 9978 20:02:50 -240.958054 0.048147 BFGS: 9979 20:02:50 -240.956806 0.024412 BFGS: 9980 20:02:51 -240.950933 0.014340 BFGS: 9981 20:02:51 -240.951052 0.011870 BFGS: 9982 20:02:51 -240.956819 0.039549 BFGS: 9983 20:02:52 -240.950755 0.009950 BFGS: 9984 20:02:52 -240.950794 0.008501 BFGS: 9985 20:02:52 -240.958054 0.048114 BFGS: 9986 20:02:52 -240.956800 0.025463 BFGS: 9987 20:02:53 -240.950908 0.014747 BFGS: 9988 20:02:53 -240.951041 0.012166 BFGS: 9989 20:02:53 -240.956412 0.036000 BFGS: 9990 20:02:53 -240.950752 0.010127 BFGS: 9991 20:02:54 -240.950793 0.008597 BFGS: 9992 20:02:54 -240.958054 0.048179 BFGS: 9993 20:02:54 -240.956801 0.025267 BFGS: 9994 20:02:54 -240.950913 0.014697 BFGS: 9995 20:02:54 -240.951043 0.012121 BFGS: 9996 20:02:54 -240.956406 0.036127 BFGS: 9997 20:02:55 -240.950753 0.010082 BFGS: 9998 20:02:55 -240.950794 0.008551 BFGS: 9999 20:02:55 -240.958053 0.048213 BFGS: 10000 20:02:55 -240.956799 0.025525 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.021344919900625047 eV/Angstrom Maximum stress component: 0.00039291009723934494 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', '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'] basis = [[0.25712762 0.04257844 0.47448211] [0.74287238 0.54257844 0.02551789] [0.74287238 0.95742156 0.52551789] [0.25712762 0.45742156 0.97448211] [0.29269735 0.20284841 0.09153223] [0.70730265 0.70284841 0.40846777] [0.70730265 0.79715159 0.90846777] [0.29269735 0.29715159 0.59153223] [0.10938686 0.0787618 0.97525788] [0.89061314 0.5787618 0.52474212] [0.89061314 0.9212382 0.02474212] [0.10938686 0.4212382 0.47525788] [0.34859139 0.88167407 0.44136086] [0.65140861 0.38167407 0.05863914] [0.65140861 0.11832593 0.55863914] [0.34859139 0.61832593 0.94136086] [0.37848726 0.76229673 0.79956208] [0.62151274 0.26229673 0.70043792] [0.62151274 0.23770327 0.20043792] [0.37848726 0.73770327 0.29956208] [0.52337516 0.9093336 0.96497246] [0.47662484 0.4093336 0.53502754] [0.47662484 0.0906664 0.03502754] [0.52337516 0.5906664 0.46497246] [0.10793071 0.03316872 0.58924197] [0.89206929 0.53316872 0.91075803] [0.89206929 0.96683128 0.41075803] [0.10793071 0.46683128 0.08924197] [0.84508029 0.14974536 0.21362931] [0.15491971 0.64974536 0.28637069] [0.15491971 0.85025464 0.78637069] [0.84508029 0.35025464 0.71362931] [0.97328357 0.22433998 0.1281768 ] [0.02671643 0.72433998 0.3718232 ] [0.02671643 0.77566002 0.8718232 ] [0.97328357 0.27566002 0.6281768 ] [0.36149431 0.11040681 0.44948641] [0.63850569 0.61040681 0.05051359] [0.63850569 0.88959319 0.55051359] [0.36149431 0.38959319 0.94948641] [0.255748 0.1139643 0.1138695 ] [0.744252 0.6139643 0.3861305 ] [0.744252 0.8860357 0.8861305 ] [0.255748 0.3860357 0.6138695 ] [0.26090573 0.90741099 0.48081949] [0.73909427 0.40741099 0.01918051] [0.73909427 0.09258901 0.51918051] [0.26090573 0.59258901 0.98081949] [0.39013082 0.85925379 0.82301806] [0.60986918 0.35925379 0.67698194] [0.60986918 0.14074621 0.17698194] [0.39013082 0.64074621 0.32301806] [0.14462021 0.10430394 0.51394765] [0.85537979 0.60430394 0.98605235] [0.85537979 0.89569606 0.48605235] [0.14462021 0.39569606 0.01394765] [0.93830167 0.14814061 0.18671337] [0.06169833 0.64814061 0.31328663] [0.06169833 0.85185939 0.81328663] [0.93830167 0.35185939 0.68671337]] cellpar = Cell([[9.57880154561164, -1.8374537685113708e-17, -0.24421029787283213], [-1.3649104611800715e-17, 10.456224116541113, 4.886967728113864e-17], [-4.326291802794245, 2.812475951280903e-17, 4.239423274107423]]) forces = [[ 2.76147990e-03 1.31942214e-03 -5.41055133e-04] [-2.76147990e-03 1.31942214e-03 5.41055133e-04] [-2.76147990e-03 -1.31942214e-03 5.41055133e-04] [ 2.76147990e-03 -1.31942214e-03 -5.41055133e-04] [-1.91659420e-05 1.03219403e-05 5.76801188e-05] [ 1.91659420e-05 1.03219403e-05 -5.76801188e-05] [ 1.91659420e-05 -1.03219403e-05 -5.76801188e-05] [-1.91659420e-05 -1.03219403e-05 5.76801188e-05] [-2.62701711e-05 2.05653223e-05 4.68788222e-05] [ 2.62701711e-05 2.05653223e-05 -4.68788222e-05] [ 2.62701711e-05 -2.05653223e-05 -4.68788222e-05] [-2.62701711e-05 -2.05653223e-05 4.68788222e-05] [ 1.21085672e-04 -1.04950804e-04 1.56331936e-05] [-1.21085672e-04 -1.04950804e-04 -1.56331936e-05] [-1.21085672e-04 1.04950804e-04 -1.56331936e-05] [ 1.21085672e-04 1.04950804e-04 1.56331936e-05] [ 1.55497649e-05 8.93733715e-04 2.31323038e-04] [-1.55497649e-05 8.93733715e-04 -2.31323038e-04] [-1.55497649e-05 -8.93733715e-04 -2.31323038e-04] [ 1.55497649e-05 -8.93733715e-04 2.31323038e-04] [-4.90286340e-04 -4.37622555e-04 -5.60096498e-04] [ 4.90286340e-04 -4.37622555e-04 5.60096498e-04] [ 4.90286340e-04 4.37622555e-04 5.60096498e-04] [-4.90286340e-04 4.37622555e-04 -5.60096498e-04] [-4.34118640e-05 -5.61255846e-06 1.41991348e-05] [ 4.34118640e-05 -5.61255846e-06 -1.41991348e-05] [ 4.34118640e-05 5.61255846e-06 -1.41991348e-05] [-4.34118640e-05 5.61255846e-06 1.41991348e-05] [-1.13296237e-04 -1.57141066e-05 1.12350698e-05] [ 1.13296237e-04 -1.57141066e-05 -1.12350698e-05] [ 1.13296237e-04 1.57141066e-05 -1.12350698e-05] [-1.13296237e-04 1.57141066e-05 1.12350698e-05] [ 3.49381728e-05 4.00491721e-05 -1.13812323e-05] [-3.49381728e-05 4.00491721e-05 1.13812323e-05] [-3.49381728e-05 -4.00491721e-05 1.13812323e-05] [ 3.49381728e-05 -4.00491721e-05 -1.13812323e-05] [-1.36034886e-02 -2.13449199e-02 -8.52526023e-03] [ 1.36034886e-02 -2.13449199e-02 8.52526023e-03] [ 1.36034886e-02 2.13449199e-02 8.52526023e-03] [-1.36034886e-02 2.13449199e-02 -8.52526023e-03] [-9.93317890e-04 -1.65737646e-04 3.51972718e-03] [ 9.93317890e-04 -1.65737646e-04 -3.51972718e-03] [ 9.93317890e-04 1.65737646e-04 -3.51972718e-03] [-9.93317890e-04 1.65737646e-04 3.51972718e-03] [-3.69472090e-04 -2.00849673e-04 4.48697563e-03] [ 3.69472090e-04 -2.00849673e-04 -4.48697563e-03] [ 3.69472090e-04 2.00849673e-04 -4.48697563e-03] [-3.69472090e-04 2.00849673e-04 4.48697563e-03] [-8.51875192e-03 2.02824211e-02 -1.12324706e-02] [ 8.51875192e-03 2.02824211e-02 1.12324706e-02] [ 8.51875192e-03 -2.02824211e-02 1.12324706e-02] [-8.51875192e-03 -2.02824211e-02 -1.12324706e-02] [ 1.72821455e-03 -4.83729457e-04 1.38158148e-04] [-1.72821455e-03 -4.83729457e-04 -1.38158148e-04] [-1.72821455e-03 4.83729457e-04 -1.38158148e-04] [ 1.72821455e-03 4.83729457e-04 1.38158148e-04] [ 8.85799690e-05 -8.26246249e-05 -7.51137605e-04] [-8.85799690e-05 -8.26246249e-05 7.51137605e-04] [-8.85799690e-05 8.26246249e-05 7.51137605e-04] [ 8.85799690e-05 8.26246249e-05 -7.51137605e-04]] stress = [-5.32032817e-05 -3.92910097e-04 9.04502772e-05 1.29034454e-22 -1.25088902e-04 5.13290715e-22] energy per atom = -3.9672580881254897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0