element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5C3D4_mP52_14_e_5e_3e_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', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5691', '0.96921497', '0.9252897', '108.0985', '0.19951625', '0.58968308', '0.94441775', '0.41105682', '0.54513565', '0.15390134', '0.36324629', '0.74725162', '0.10149671', '0.12858936', '0.82228988', '0.87225137', '0.99905835', '0.66858668', '0.74961059', '0.23191663', '0.35455642', '0.98076304', '0.3091149', '0.081169146', '0.054888367', '0.33462458', '0.6280528', '0.074253985', '0.10211308', '0.70265317', '0.84780022', '0.34637758', '0.22762237', '0.097703356', '0.18491889', '0.047172296', '0.92462138', '0.3987115', '0.97114817', '0.14543551', '0.15414147', '0.43941357', '0.9033395'] 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', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[8.0048375e-01 5.8968308e-01 8.5606600e-01] [5.8894318e-01 5.4513565e-01 4.3504184e-01] [6.3675371e-01 7.4725162e-01 5.3525700e-01] [8.7141064e-01 8.2228988e-01 9.9915927e-01] [9.4165000e-04 6.6858668e-01 2.5133106e-01] [7.6808337e-01 3.5455642e-01 7.8732033e-01] [6.9088510e-01 8.1169146e-02 6.3599673e-01] [6.6537542e-01 6.2805280e-01 5.9112144e-01] [8.9788692e-01 7.0265317e-01 5.0086700e-02] [6.5362242e-01 2.2762237e-01 5.5591906e-01] [8.1508111e-01 4.7172296e-02 8.9045973e-01] [6.0128850e-01 9.7114817e-01 4.5585299e-01] [8.4585853e-01 4.3941357e-01 9.4251903e-01]] spacegroup = 14 cell = [[13.3608, 0, 0], [0, 8.3053, 0], [-6.2851250179612, 0, 4.8337003132795]] ========================================= Step Time Energy fmax BFGS: 0 18:50:58 -198.568493 45.891448 BFGS: 1 18:50:58 -209.158001 9.721193 BFGS: 2 18:50:59 -211.670708 3.808422 BFGS: 3 18:50:59 -213.164778 1.920233 BFGS: 4 18:51:00 -214.382106 2.295901 BFGS: 5 18:51:01 -215.498810 3.038421 BFGS: 6 18:51:01 -215.976076 4.312325 BFGS: 7 18:51:01 -217.714185 2.693654 BFGS: 8 18:51:02 -218.899806 4.290863 BFGS: 9 18:51:03 -219.679789 7.582677 BFGS: 10 18:51:03 -220.156275 8.629702 BFGS: 11 18:51:04 -221.425353 5.934324 BFGS: 12 18:51:05 -220.829894 19.264817 BFGS: 13 18:51:05 -221.020976 5.769660 BFGS: 14 18:51:06 -221.938006 5.090055 BFGS: 15 18:51:06 -222.454067 4.722917 BFGS: 16 18:51:07 -222.193174 4.113263 BFGS: 17 18:51:07 -222.860096 1.903520 BFGS: 18 18:51:08 -222.884429 5.313094 BFGS: 19 18:51:08 -222.947273 4.395417 BFGS: 20 18:51:09 -222.880543 2.401559 BFGS: 21 18:51:09 -223.153985 2.130204 BFGS: 22 18:51:10 -223.101358 4.466805 BFGS: 23 18:51:10 -223.213733 0.551847 BFGS: 24 18:51:11 -223.254123 0.437701 BFGS: 25 18:51:11 -223.317983 1.106185 BFGS: 26 18:51:12 -223.346091 0.988022 BFGS: 27 18:51:12 -223.378856 0.412649 BFGS: 28 18:51:13 -223.427009 0.687856 BFGS: 29 18:51:13 -223.472691 0.464163 BFGS: 30 18:51:14 -223.512768 0.416530 BFGS: 31 18:51:14 -223.554295 0.550698 BFGS: 32 18:51:15 -223.596620 0.679780 BFGS: 33 18:51:15 -223.642303 0.813029 BFGS: 34 18:51:16 -223.689294 0.904315 BFGS: 35 18:51:16 -223.739239 0.964126 BFGS: 36 18:51:17 -223.785534 0.992426 BFGS: 37 18:51:17 -223.832829 0.998935 BFGS: 38 18:51:18 -223.878944 0.984462 BFGS: 39 18:51:18 -223.922963 0.959715 BFGS: 40 18:51:19 -223.962712 0.921059 BFGS: 41 18:51:19 -224.004237 0.872109 BFGS: 42 18:51:20 -224.050740 0.804243 BFGS: 43 18:51:20 -224.089344 0.898620 BFGS: 44 18:51:21 -224.136146 0.786275 BFGS: 45 18:51:21 -224.172682 0.984829 BFGS: 46 18:51:22 -224.231694 0.658252 BFGS: 47 18:51:22 -224.272481 0.843903 BFGS: 48 18:51:23 -224.298205 1.587475 BFGS: 49 18:51:24 -224.383234 0.937318 BFGS: 50 18:51:24 -224.479256 1.110781 BFGS: 51 18:51:25 -224.575690 0.963743 BFGS: 52 18:51:26 -224.645820 0.854726 BFGS: 53 18:51:26 -224.708454 0.925491 BFGS: 54 18:51:26 -224.763824 0.957255 BFGS: 55 18:51:27 -224.817168 0.897890 BFGS: 56 18:51:28 -224.867196 0.824787 BFGS: 57 18:51:29 -224.909549 0.618963 BFGS: 58 18:51:29 -224.940561 0.620742 BFGS: 59 18:51:30 -224.978572 0.621425 BFGS: 60 18:51:30 -225.024517 0.831126 BFGS: 61 18:51:31 -225.077553 1.013355 BFGS: 62 18:51:31 -225.125409 1.103601 BFGS: 63 18:51:32 -225.170286 1.112043 BFGS: 64 18:51:33 -225.215644 1.072326 BFGS: 65 18:51:33 -225.262682 0.996232 BFGS: 66 18:51:34 -225.322676 0.658320 BFGS: 67 18:51:35 -225.428803 0.468468 BFGS: 68 18:51:35 -225.465030 0.477089 BFGS: 69 18:51:36 -225.501737 0.422520 BFGS: 70 18:51:36 -225.533441 0.415884 BFGS: 71 18:51:37 -225.566837 0.530288 BFGS: 72 18:51:38 -225.598831 0.621360 BFGS: 73 18:51:38 -225.630424 0.682759 BFGS: 74 18:51:39 -225.663226 0.719972 BFGS: 75 18:51:40 -225.693371 0.737945 BFGS: 76 18:51:40 -225.723906 0.768267 BFGS: 77 18:51:41 -225.752461 0.779852 BFGS: 78 18:51:41 -225.789904 0.774069 BFGS: 79 18:51:42 -225.821541 0.753675 BFGS: 80 18:51:42 -225.860903 0.718541 BFGS: 81 18:51:43 -225.900089 0.674098 BFGS: 82 18:51:43 -225.940282 0.621676 BFGS: 83 18:51:44 -225.970990 0.570041 BFGS: 84 18:51:44 -226.004284 0.564453 BFGS: 85 18:51:45 -226.035475 0.545103 BFGS: 86 18:51:45 -226.068841 0.537822 BFGS: 87 18:51:46 -226.113378 0.504016 BFGS: 88 18:51:47 -226.145967 0.499531 BFGS: 89 18:51:47 -226.188538 0.383507 BFGS: 90 18:51:47 -226.233983 0.373182 BFGS: 91 18:51:48 -226.273303 0.368734 BFGS: 92 18:51:49 -226.302631 0.334995 BFGS: 93 18:51:49 -226.331457 0.420527 BFGS: 94 18:51:50 -226.359702 0.416450 BFGS: 95 18:51:50 -226.390597 0.469478 BFGS: 96 18:51:51 -226.415806 0.453539 BFGS: 97 18:51:51 -226.444810 0.471284 BFGS: 98 18:51:52 -226.474511 0.450615 BFGS: 99 18:51:52 -226.501253 0.469503 BFGS: 100 18:51:53 -226.532884 0.441374 BFGS: 101 18:51:54 -226.555880 0.442919 BFGS: 102 18:51:55 -226.595252 0.537736 BFGS: 103 18:51:55 -226.615505 0.483886 BFGS: 104 18:51:56 -226.655375 0.604468 BFGS: 105 18:51:57 -226.684218 0.508350 BFGS: 106 18:51:57 -226.714111 0.462716 BFGS: 107 18:51:58 -226.744203 0.423809 BFGS: 108 18:51:58 -226.788662 0.349440 BFGS: 109 18:51:59 -226.802464 0.347737 BFGS: 110 18:52:00 -226.826628 0.381659 BFGS: 111 18:52:00 -226.847985 0.392673 BFGS: 112 18:52:00 -226.870804 0.423643 BFGS: 113 18:52:01 -226.888469 0.440683 BFGS: 114 18:52:01 -226.905850 0.451186 BFGS: 115 18:52:02 -226.923108 0.455045 BFGS: 116 18:52:02 -226.942609 0.474291 BFGS: 117 18:52:03 -226.959061 0.571077 BFGS: 118 18:52:04 -226.981774 0.556704 BFGS: 119 18:52:04 -226.998143 0.567485 BFGS: 120 18:52:05 -227.015955 0.656602 BFGS: 121 18:52:05 -227.037469 0.642314 BFGS: 122 18:52:06 -227.054619 0.643292 BFGS: 123 18:52:06 -227.071148 0.640972 BFGS: 124 18:52:07 -227.087947 0.643818 BFGS: 125 18:52:07 -227.108078 0.647645 BFGS: 126 18:52:08 -227.124306 0.956603 BFGS: 127 18:52:08 -227.140563 0.923511 BFGS: 128 18:52:09 -227.160311 0.919889 BFGS: 129 18:52:09 -227.177649 0.913653 BFGS: 130 18:52:10 -227.198457 0.639502 BFGS: 131 18:52:10 -227.232810 0.810541 BFGS: 132 18:52:11 -227.265836 0.697051 BFGS: 133 18:52:11 -227.290183 0.779857 BFGS: 134 18:52:12 -227.312083 0.823337 BFGS: 135 18:52:12 -227.332426 0.851167 BFGS: 136 18:52:12 -227.352161 0.864340 BFGS: 137 18:52:13 -227.370623 0.869131 BFGS: 138 18:52:13 -227.377034 0.857747 BFGS: 139 18:52:14 -227.394262 0.825208 BFGS: 140 18:52:15 -227.404797 0.797712 BFGS: 141 18:52:15 -227.421216 0.748119 BFGS: 142 18:52:16 -227.441476 0.622415 BFGS: 143 18:52:16 -227.456142 0.581299 BFGS: 144 18:52:17 -227.471742 0.537628 BFGS: 145 18:52:18 -227.487395 0.479627 BFGS: 146 18:52:18 -227.512478 0.300374 BFGS: 147 18:52:19 -227.528808 0.295172 BFGS: 148 18:52:19 -227.537651 0.286823 BFGS: 149 18:52:20 -227.552056 0.287739 BFGS: 150 18:52:21 -227.571589 0.292771 BFGS: 151 18:52:21 -227.586674 0.364440 BFGS: 152 18:52:21 -227.607048 0.468285 BFGS: 153 18:52:22 -227.621583 0.457700 BFGS: 154 18:52:23 -227.635966 0.446017 BFGS: 155 18:52:23 -227.650185 0.430724 BFGS: 156 18:52:24 -227.664171 0.410294 BFGS: 157 18:52:24 -227.680155 0.395943 BFGS: 158 18:52:25 -227.697458 0.385037 BFGS: 159 18:52:26 -227.710483 0.373610 BFGS: 160 18:52:26 -227.723147 0.360884 BFGS: 161 18:52:27 -227.737808 0.342012 BFGS: 162 18:52:27 -227.749563 0.326450 BFGS: 163 18:52:28 -227.761163 0.315201 BFGS: 164 18:52:28 -227.772410 0.299629 BFGS: 165 18:52:29 -227.783421 0.286132 BFGS: 166 18:52:29 -227.804143 0.271197 BFGS: 167 18:52:30 -227.817085 0.255648 BFGS: 168 18:52:30 -227.830230 0.253090 BFGS: 169 18:52:31 -227.841556 0.232207 BFGS: 170 18:52:32 -227.855838 0.210560 BFGS: 171 18:52:32 -227.864415 0.201142 BFGS: 172 18:52:32 -227.873035 0.187707 BFGS: 173 18:52:33 -227.881664 0.175810 BFGS: 174 18:52:34 -227.892364 0.171432 BFGS: 175 18:52:34 -227.900880 0.168868 BFGS: 176 18:52:35 -227.910725 0.166521 BFGS: 177 18:52:35 -227.919029 0.164604 BFGS: 178 18:52:36 -227.927128 0.162427 BFGS: 179 18:52:37 -227.941432 0.159296 BFGS: 180 18:52:37 -227.949201 0.156259 BFGS: 181 18:52:38 -227.956913 0.155936 BFGS: 182 18:52:38 -227.962203 0.169171 BFGS: 183 18:52:39 -227.969663 0.170781 BFGS: 184 18:52:39 -227.976938 0.192880 BFGS: 185 18:52:40 -227.984123 0.196035 BFGS: 186 18:52:40 -227.980365 0.215025 BFGS: 187 18:52:41 -227.987258 0.217760 BFGS: 188 18:52:41 -227.997596 0.240501 BFGS: 189 18:52:42 -228.001128 0.256001 BFGS: 190 18:52:43 -228.007537 0.235240 BFGS: 191 18:52:43 -228.014840 0.268224 BFGS: 192 18:52:44 -228.021144 0.244144 BFGS: 193 18:52:45 -228.031191 0.270304 BFGS: 194 18:52:46 -228.038967 0.192322 BFGS: 195 18:52:46 -228.050795 0.239336 BFGS: 196 18:52:47 -228.072262 0.154893 BFGS: 197 18:52:47 -228.089958 0.197556 BFGS: 198 18:52:48 -228.108258 0.289415 BFGS: 199 18:52:48 -228.120725 0.269146 BFGS: 200 18:52:48 -228.129500 0.280847 BFGS: 201 18:52:49 -228.131903 0.326120 BFGS: 202 18:52:49 -228.145287 0.343179 BFGS: 203 18:52:50 -228.152236 0.368076 BFGS: 204 18:52:50 -228.162562 0.396571 BFGS: 205 18:52:51 -228.169749 0.406078 BFGS: 206 18:52:52 -228.177332 0.434154 BFGS: 207 18:52:52 -228.186035 0.451071 BFGS: 208 18:52:53 -228.203358 0.461419 BFGS: 209 18:52:53 -228.210320 0.463248 BFGS: 210 18:52:53 -228.214381 0.466416 BFGS: 211 18:52:54 -228.218704 0.512595 BFGS: 212 18:52:54 -228.227141 0.519313 BFGS: 213 18:52:55 -228.236916 0.527770 BFGS: 214 18:52:56 -228.250082 0.643482 BFGS: 215 18:52:56 -228.262152 0.600887 BFGS: 216 18:52:57 -228.281895 0.565539 BFGS: 217 18:52:57 -228.293583 0.532110 BFGS: 218 18:52:57 -228.303361 0.496589 BFGS: 219 18:52:58 -228.315211 0.392658 BFGS: 220 18:52:58 -228.325014 0.413782 BFGS: 221 18:52:59 -228.333057 0.378531 BFGS: 222 18:53:00 -228.336726 0.359217 BFGS: 223 18:53:00 -228.320787 0.338593 BFGS: 224 18:53:01 -228.333025 0.325992 BFGS: 225 18:53:01 -228.347866 0.292508 BFGS: 226 18:53:02 -228.354966 0.252909 BFGS: 227 18:53:02 -228.378356 0.239979 BFGS: 228 18:53:03 -228.376456 0.261101 BFGS: 229 18:53:03 -228.402210 0.286442 BFGS: 230 18:53:04 -228.407192 0.305308 BFGS: 231 18:53:04 -228.428787 0.326829 BFGS: 232 18:53:04 -228.441967 0.341809 BFGS: 233 18:53:05 -228.451127 0.347507 BFGS: 234 18:53:05 -228.465903 0.354726 BFGS: 235 18:53:06 -228.479915 0.348886 BFGS: 236 18:53:07 -228.488645 0.343920 BFGS: 237 18:53:07 -228.498650 0.330086 BFGS: 238 18:53:07 -228.495797 0.325472 BFGS: 239 18:53:08 -228.503882 0.300005 BFGS: 240 18:53:08 -228.522403 0.276296 BFGS: 241 18:53:09 -228.518599 0.205584 BFGS: 242 18:53:09 -228.534945 0.944143 BFGS: 243 18:53:10 -228.550905 0.292511 BFGS: 244 18:53:11 -228.553416 0.261105 BFGS: 245 18:53:11 -228.566100 0.299471 BFGS: 246 18:53:12 -228.571173 0.265268 BFGS: 247 18:53:13 -228.584760 0.248612 BFGS: 248 18:53:13 -228.593955 0.189285 BFGS: 249 18:53:13 -228.598651 0.161676 BFGS: 250 18:53:14 -228.610603 0.157304 BFGS: 251 18:53:15 -228.614233 0.189741 BFGS: 252 18:53:15 -228.620847 0.259084 BFGS: 253 18:53:15 -228.633542 0.236529 BFGS: 254 18:53:16 -228.643050 0.230137 BFGS: 255 18:53:17 -228.650039 0.383186 BFGS: 256 18:53:17 -228.663067 0.496102 BFGS: 257 18:53:18 -228.671060 0.514561 BFGS: 258 18:53:18 -228.690548 0.532838 BFGS: 259 18:53:19 -228.695618 0.512642 BFGS: 260 18:53:20 -228.700141 0.501469 BFGS: 261 18:53:20 -228.697647 0.466161 BFGS: 262 18:53:21 -228.711355 0.469998 BFGS: 263 18:53:22 -228.719789 0.418574 BFGS: 264 18:53:22 -228.733738 0.398555 BFGS: 265 18:53:23 -228.736869 0.371837 BFGS: 266 18:53:23 -228.739889 0.265292 BFGS: 267 18:53:24 -228.746734 0.321404 BFGS: 268 18:53:25 -228.754204 0.250059 BFGS: 269 18:53:26 -228.759255 0.250729 BFGS: 270 18:53:27 -228.776614 0.189168 BFGS: 271 18:53:27 -228.781496 0.195894 BFGS: 272 18:53:28 -228.792323 0.183048 BFGS: 273 18:53:28 -228.794492 0.196466 BFGS: 274 18:53:29 -228.800252 0.191159 BFGS: 275 18:53:29 -228.813475 0.197000 BFGS: 276 18:53:30 -228.815954 0.387666 BFGS: 277 18:53:30 -228.826782 0.467121 BFGS: 278 18:53:31 -228.847463 0.368956 BFGS: 279 18:53:32 -228.856591 0.320700 BFGS: 280 18:53:32 -228.876644 0.266778 BFGS: 281 18:53:33 -228.891416 0.400809 BFGS: 282 18:53:33 -228.896432 0.250617 BFGS: 283 18:53:34 -228.909599 0.204549 BFGS: 284 18:53:34 -228.923762 0.234838 BFGS: 285 18:53:35 -228.915251 0.291215 BFGS: 286 18:53:35 -228.917311 0.234656 BFGS: 287 18:53:36 -228.930488 0.248506 BFGS: 288 18:53:37 -228.928788 0.215617 BFGS: 289 18:53:38 -228.924312 0.211054 BFGS: 290 18:53:38 -228.922781 0.198424 BFGS: 291 18:53:38 -228.939438 0.193041 BFGS: 292 18:53:39 -228.934777 0.448419 BFGS: 293 18:53:39 -228.947651 0.211214 BFGS: 294 18:53:40 -228.950341 0.204556 BFGS: 295 18:53:41 -228.956702 0.213245 BFGS: 296 18:53:42 -228.950155 0.215955 BFGS: 297 18:53:42 -228.931526 0.459334 BFGS: 298 18:53:43 -228.953972 0.417024 BFGS: 299 18:53:43 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0.227207 BFGS: 9857 19:59:45 -229.080176 0.052748 BFGS: 9858 19:59:46 -229.085230 0.083939 BFGS: 9859 19:59:46 -229.084786 0.084676 BFGS: 9860 19:59:46 -229.084130 0.224724 BFGS: 9861 19:59:46 -229.082694 0.034105 BFGS: 9862 19:59:47 -229.082742 0.034615 BFGS: 9863 19:59:47 -229.083688 0.227161 BFGS: 9864 19:59:47 -229.080179 0.052703 BFGS: 9865 19:59:47 -229.085229 0.083944 BFGS: 9866 19:59:48 -229.084784 0.084672 BFGS: 9867 19:59:48 -229.079865 0.132778 BFGS: 9868 19:59:48 -229.082696 0.034253 BFGS: 9869 19:59:49 -229.082745 0.034774 BFGS: 9870 19:59:49 -229.083678 0.227223 BFGS: 9871 19:59:49 -229.080172 0.052715 BFGS: 9872 19:59:49 -229.085233 0.083962 BFGS: 9873 19:59:50 -229.084787 0.084688 BFGS: 9874 19:59:50 -229.084126 0.225511 BFGS: 9875 19:59:50 -229.082696 0.034117 BFGS: 9876 19:59:50 -229.082744 0.034625 BFGS: 9877 19:59:51 -229.083684 0.227164 BFGS: 9878 19:59:51 -229.080176 0.052715 BFGS: 9879 19:59:51 -229.085231 0.083976 BFGS: 9880 19:59:51 -229.084786 0.084697 BFGS: 9881 19:59:51 -229.079862 0.132778 BFGS: 9882 19:59:52 -229.082697 0.034260 BFGS: 9883 19:59:52 -229.082746 0.034778 BFGS: 9884 19:59:52 -229.083675 0.227221 BFGS: 9885 19:59:53 -229.080169 0.052716 BFGS: 9886 19:59:53 -229.085234 0.083996 BFGS: 9887 19:59:53 -229.084789 0.084712 BFGS: 9888 19:59:53 -229.084123 0.225791 BFGS: 9889 19:59:54 -229.082697 0.034120 BFGS: 9890 19:59:54 -229.082745 0.034627 BFGS: 9891 19:59:54 -229.083682 0.227161 BFGS: 9892 19:59:55 -229.080174 0.052712 BFGS: 9893 19:59:55 -229.085232 0.084011 BFGS: 9894 19:59:55 -229.084787 0.084720 BFGS: 9895 19:59:55 -229.084129 0.225189 BFGS: 9896 19:59:56 -229.082695 0.034106 BFGS: 9897 19:59:56 -229.082743 0.034614 BFGS: 9898 19:59:56 -229.083688 0.227114 BFGS: 9899 19:59:57 -229.080178 0.052668 BFGS: 9900 19:59:57 -229.085230 0.084017 BFGS: 9901 19:59:57 -229.084785 0.084715 BFGS: 9902 19:59:57 -229.079864 0.132819 BFGS: 9903 19:59:58 -229.082697 0.034255 BFGS: 9904 19:59:58 -229.082746 0.034772 BFGS: 9905 19:59:58 -229.083678 0.227175 BFGS: 9906 19:59:58 -229.080171 0.052668 BFGS: 9907 19:59:59 -229.085234 0.084031 BFGS: 9908 19:59:59 -229.084788 0.084727 BFGS: 9909 19:59:59 -229.084125 0.225633 BFGS: 9910 19:59:59 -229.082696 0.034117 BFGS: 9911 20:00:00 -229.082744 0.034622 BFGS: 9912 20:00:00 -229.083684 0.227115 BFGS: 9913 20:00:00 -229.080175 0.052673 BFGS: 9914 20:00:01 -229.085232 0.084046 BFGS: 9915 20:00:01 -229.084786 0.084737 BFGS: 9916 20:00:01 -229.084130 0.224767 BFGS: 9917 20:00:01 -229.082695 0.034104 BFGS: 9918 20:00:02 -229.082743 0.034610 BFGS: 9919 20:00:02 -229.083689 0.227068 BFGS: 9920 20:00:02 -229.080178 0.052636 BFGS: 9921 20:00:02 -229.085230 0.084053 BFGS: 9922 20:00:03 -229.084785 0.084734 BFGS: 9923 20:00:03 -229.079864 0.132843 BFGS: 9924 20:00:03 -229.082697 0.034253 BFGS: 9925 20:00:04 -229.082746 0.034769 BFGS: 9926 20:00:04 -229.083680 0.227131 BFGS: 9927 20:00:04 -229.080171 0.052633 BFGS: 9928 20:00:04 -229.085234 0.084065 BFGS: 9929 20:00:04 -229.084788 0.084746 BFGS: 9930 20:00:05 -229.084126 0.225473 BFGS: 9931 20:00:05 -229.082696 0.034116 BFGS: 9932 20:00:05 -229.082744 0.034619 BFGS: 9933 20:00:05 -229.083685 0.227071 BFGS: 9934 20:00:06 -229.080175 0.052644 BFGS: 9935 20:00:06 -229.085232 0.084082 BFGS: 9936 20:00:06 -229.084786 0.084757 BFGS: 9937 20:00:06 -229.084130 0.223537 BFGS: 9938 20:00:06 -229.082695 0.034104 BFGS: 9939 20:00:06 -229.082743 0.034609 BFGS: 9940 20:00:07 -229.083690 0.227023 BFGS: 9941 20:00:07 -229.080178 0.052611 BFGS: 9942 20:00:07 -229.085231 0.084090 BFGS: 9943 20:00:07 -229.084785 0.084755 BFGS: 9944 20:00:07 -229.079864 0.132863 BFGS: 9945 20:00:08 -229.082697 0.034252 BFGS: 9946 20:00:08 -229.082746 0.034766 BFGS: 9947 20:00:08 -229.083681 0.227087 BFGS: 9948 20:00:08 -229.080171 0.052604 BFGS: 9949 20:00:08 -229.085234 0.084101 BFGS: 9950 20:00:09 -229.084788 0.084766 BFGS: 9951 20:00:09 -229.084126 0.225298 BFGS: 9952 20:00:09 -229.082696 0.034115 BFGS: 9953 20:00:09 -229.082744 0.034617 BFGS: 9954 20:00:10 -229.083686 0.227026 BFGS: 9955 20:00:10 -229.080175 0.052620 BFGS: 9956 20:00:10 -229.085232 0.084118 BFGS: 9957 20:00:11 -229.084786 0.084778 BFGS: 9958 20:00:11 -229.079861 0.132862 BFGS: 9959 20:00:11 -229.082698 0.034258 BFGS: 9960 20:00:11 -229.082746 0.034770 BFGS: 9961 20:00:12 -229.083678 0.227085 BFGS: 9962 20:00:12 -229.080169 0.052605 BFGS: 9963 20:00:12 -229.085235 0.084132 BFGS: 9964 20:00:12 -229.084789 0.084788 BFGS: 9965 20:00:13 -229.084124 0.225632 BFGS: 9966 20:00:13 -229.082697 0.034118 BFGS: 9967 20:00:13 -229.082745 0.034619 BFGS: 9968 20:00:14 -229.083684 0.227022 BFGS: 9969 20:00:14 -229.080173 0.052617 BFGS: 9970 20:00:14 -229.085234 0.084151 BFGS: 9971 20:00:15 -229.084787 0.084799 BFGS: 9972 20:00:15 -229.084129 0.224938 BFGS: 9973 20:00:15 -229.082696 0.034106 BFGS: 9974 20:00:15 -229.082744 0.034608 BFGS: 9975 20:00:16 -229.083689 0.226973 BFGS: 9976 20:00:16 -229.080176 0.052583 BFGS: 9977 20:00:16 -229.085232 0.084160 BFGS: 9978 20:00:16 -229.084786 0.084797 BFGS: 9979 20:00:17 -229.079863 0.132902 BFGS: 9980 20:00:17 -229.082697 0.034255 BFGS: 9981 20:00:17 -229.082746 0.034766 BFGS: 9982 20:00:18 -229.083681 0.227036 BFGS: 9983 20:00:18 -229.080170 0.052564 BFGS: 9984 20:00:18 -229.085235 0.084166 BFGS: 9985 20:00:18 -229.084789 0.084803 BFGS: 9986 20:00:18 -229.084125 0.225471 BFGS: 9987 20:00:19 -229.082697 0.034116 BFGS: 9988 20:00:19 -229.082745 0.034616 BFGS: 9989 20:00:19 -229.083686 0.226974 BFGS: 9990 20:00:20 -229.080174 0.052583 BFGS: 9991 20:00:20 -229.085234 0.084184 BFGS: 9992 20:00:20 -229.084787 0.084816 BFGS: 9993 20:00:21 -229.084130 0.224352 BFGS: 9994 20:00:21 -229.082696 0.034105 BFGS: 9995 20:00:21 -229.082744 0.034606 BFGS: 9996 20:00:21 -229.083690 0.226924 BFGS: 9997 20:00:22 -229.080177 0.052554 BFGS: 9998 20:00:22 -229.085232 0.084194 BFGS: 9999 20:00:22 -229.084786 0.084815 BFGS: 10000 20:00:22 -229.079863 0.132924 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.12434748938684255 eV/Angstrom Maximum stress component: 0.0028390449032649223 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.30274446e-01 6.54576864e-01 8.94151396e-01] [1.69725554e-01 1.54576864e-01 6.05848604e-01] [1.69725554e-01 3.45423136e-01 1.05848604e-01] [8.30274446e-01 8.45423136e-01 3.94151396e-01] [5.77546511e-01 5.64844052e-01 4.48194005e-01] [4.22453489e-01 6.48440522e-02 5.18059954e-02] [4.22453489e-01 4.35155948e-01 5.51805995e-01] [5.77546511e-01 9.35155948e-01 9.48194005e-01] [6.41306608e-01 8.30946434e-01 5.39207183e-01] [3.58693392e-01 3.30946434e-01 9.60792817e-01] [3.58693392e-01 1.69053566e-01 4.60792817e-01] [6.41306608e-01 6.69053566e-01 3.92071832e-02] [8.85719650e-01 9.11832992e-01 9.57110209e-01] [1.14280350e-01 4.11832992e-01 5.42889791e-01] [1.14280350e-01 8.81670080e-02 4.28897910e-02] [8.85719650e-01 5.88167008e-01 4.57110209e-01] [8.39509161e-02 7.29375941e-01 3.41009006e-01] [9.16049084e-01 2.29375941e-01 1.58990994e-01] [9.16049084e-01 2.70624059e-01 6.58990994e-01] [8.39509161e-02 7.70624059e-01 8.41009006e-01] [7.41922816e-01 3.91813999e-01 7.79762785e-01] [2.58077184e-01 8.91813999e-01 7.20237215e-01] [2.58077184e-01 6.08186001e-01 2.20237215e-01] [7.41922816e-01 1.08186001e-01 2.79762785e-01] [6.70752485e-01 1.27814440e-01 6.09326367e-01] [3.29247515e-01 6.27814440e-01 8.90673633e-01] [3.29247515e-01 8.72185560e-01 3.90673633e-01] [6.70752485e-01 3.72185560e-01 1.09326367e-01] [6.72835510e-01 6.84172222e-01 6.08628438e-01] [3.27164490e-01 1.84172222e-01 8.91371562e-01] [3.27164490e-01 3.15827778e-01 3.91371562e-01] [6.72835510e-01 8.15827778e-01 1.08628438e-01] [9.43359391e-01 7.74408283e-01 7.68861585e-02] [5.66406086e-02 2.74408283e-01 4.23113841e-01] [5.66406086e-02 2.25591717e-01 9.23113841e-01] [9.43359391e-01 7.25591717e-01 5.76886159e-01] [6.18818667e-01 2.76114726e-01 5.17863273e-01] [3.81181333e-01 7.76114726e-01 9.82136727e-01] [3.81181333e-01 7.23885274e-01 4.82136727e-01] [6.18818667e-01 2.23885274e-01 1.78632727e-02] [8.23442971e-01 8.89880985e-02 9.16736570e-01] [1.76557029e-01 5.88988099e-01 5.83263430e-01] [1.76557029e-01 9.11011901e-01 8.32634301e-02] [8.23442971e-01 4.11011901e-01 4.16736570e-01] [5.76444162e-01 2.65105211e-03 3.91457835e-01] [4.23555838e-01 5.02651052e-01 1.08542165e-01] [4.23555838e-01 9.97348948e-01 6.08542165e-01] [5.76444162e-01 4.97348948e-01 8.91457835e-01] [8.77297031e-01 4.99282782e-01 6.31588344e-03] [1.22702969e-01 9.99282782e-01 4.93684117e-01] [1.22702969e-01 5.00717218e-01 9.93684117e-01] [8.77297031e-01 7.17218246e-04 5.06315883e-01]] cellpar = Cell([[10.407737395488601, 3.4128129065144536e-17, 1.6262813679340722], [-2.7491680201802767e-17, 8.245141653977038, 8.304691178104963e-17], [-4.761054590361995, 2.7735987766671036e-17, 3.5758568794576395]]) forces = [[ 1.78794673e-02 -9.82851596e-03 -4.78771265e-02] [-1.78794673e-02 -9.82851596e-03 4.78771265e-02] [-1.78794673e-02 9.82851596e-03 4.78771265e-02] [ 1.78794673e-02 9.82851596e-03 -4.78771265e-02] [-2.59302582e-04 -5.45545592e-04 -1.12551859e-03] [ 2.59302582e-04 -5.45545592e-04 1.12551859e-03] [ 2.59302582e-04 5.45545592e-04 1.12551859e-03] [-2.59302582e-04 5.45545592e-04 -1.12551859e-03] [ 5.05249556e-05 2.05076560e-03 -9.52670251e-04] [-5.05249556e-05 2.05076560e-03 9.52670251e-04] [-5.05249556e-05 -2.05076560e-03 9.52670251e-04] [ 5.05249556e-05 -2.05076560e-03 -9.52670251e-04] [-9.83832522e-04 2.59266391e-02 -1.11738141e-02] [ 9.83832522e-04 2.59266391e-02 1.11738141e-02] [ 9.83832522e-04 -2.59266391e-02 1.11738141e-02] [-9.83832522e-04 -2.59266391e-02 -1.11738141e-02] [ 3.50555966e-03 -9.08319270e-03 2.76776045e-02] [-3.50555966e-03 -9.08319270e-03 -2.76776045e-02] [-3.50555966e-03 9.08319270e-03 -2.76776045e-02] [ 3.50555966e-03 9.08319270e-03 2.76776045e-02] [-1.58291054e-04 -7.21115670e-05 8.85406429e-05] [ 1.58291054e-04 -7.21115670e-05 -8.85406429e-05] [ 1.58291054e-04 7.21115670e-05 -8.85406429e-05] [-1.58291054e-04 7.21115670e-05 8.85406429e-05] [-2.22727722e-04 -1.89623382e-03 9.71946275e-04] [ 2.22727722e-04 -1.89623382e-03 -9.71946275e-04] [ 2.22727722e-04 1.89623382e-03 -9.71946275e-04] [-2.22727722e-04 1.89623382e-03 9.71946275e-04] [-5.07693117e-02 1.10266110e-02 -8.12342432e-02] [ 5.07693117e-02 1.10266110e-02 8.12342432e-02] [ 5.07693117e-02 -1.10266110e-02 8.12342432e-02] [-5.07693117e-02 -1.10266110e-02 -8.12342432e-02] [ 3.05361985e-02 6.33886605e-02 7.26812804e-02] [-3.05361985e-02 6.33886605e-02 -7.26812804e-02] [-3.05361985e-02 -6.33886605e-02 -7.26812804e-02] [ 3.05361985e-02 -6.33886605e-02 7.26812804e-02] [-3.35700863e-02 5.02472865e-03 -1.36778843e-02] [ 3.35700863e-02 5.02472865e-03 1.36778843e-02] [ 3.35700863e-02 -5.02472865e-03 1.36778843e-02] [-3.35700863e-02 -5.02472865e-03 -1.36778843e-02] [-3.99134586e-04 -6.72601684e-05 -8.29852185e-04] [ 3.99134586e-04 -6.72601684e-05 8.29852185e-04] [ 3.99134586e-04 6.72601684e-05 8.29852185e-04] [-3.99134586e-04 6.72601684e-05 -8.29852185e-04] [-9.95603285e-04 9.82494123e-06 6.31948948e-04] [ 9.95603285e-04 9.82494123e-06 -6.31948948e-04] [ 9.95603285e-04 -9.82494123e-06 -6.31948948e-04] [-9.95603285e-04 -9.82494123e-06 6.31948948e-04] [ 2.57131521e-02 -1.24347489e-01 4.60800850e-02] [-2.57131521e-02 -1.24347489e-01 -4.60800850e-02] [-2.57131521e-02 1.24347489e-01 -4.60800850e-02] [ 2.57131521e-02 1.24347489e-01 4.60800850e-02]] stress = [ 2.83904490e-03 -2.70941670e-03 -1.35222981e-03 6.00880933e-19 -1.01155037e-03 1.39073558e-20] energy per atom = -4.346524898307802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0