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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 19:53:38 -198.568493 45.891448 BFGS: 1 19:53:39 -209.158001 9.721193 BFGS: 2 19:53:39 -211.670708 3.808422 BFGS: 3 19:53:40 -213.164778 1.920233 BFGS: 4 19:53:40 -214.382106 2.295901 BFGS: 5 19:53:41 -215.498810 3.038421 BFGS: 6 19:53:41 -215.976076 4.312325 BFGS: 7 19:53:42 -217.714185 2.693654 BFGS: 8 19:53:42 -218.899806 4.290863 BFGS: 9 19:53:43 -219.679789 7.582677 BFGS: 10 19:53:44 -220.156275 8.629702 BFGS: 11 19:53:45 -221.425353 5.934324 BFGS: 12 19:53:45 -220.829894 19.264817 BFGS: 13 19:53:46 -221.020976 5.769660 BFGS: 14 19:53:47 -221.938006 5.090055 BFGS: 15 19:53:47 -222.454067 4.722917 BFGS: 16 19:53:48 -222.193174 4.113263 BFGS: 17 19:53:49 -222.860096 1.903520 BFGS: 18 19:53:50 -222.884429 5.313094 BFGS: 19 19:53:50 -222.947273 4.395417 BFGS: 20 19:53:51 -222.880543 2.401559 BFGS: 21 19:53:51 -223.153985 2.130205 BFGS: 22 19:53:52 -223.101358 4.466805 BFGS: 23 19:53:52 -223.213733 0.551847 BFGS: 24 19:53:53 -223.254123 0.437701 BFGS: 25 19:53:54 -223.317983 1.106186 BFGS: 26 19:53:54 -223.346091 0.988022 BFGS: 27 19:53:55 -223.378856 0.412649 BFGS: 28 19:53:56 -223.427009 0.687856 BFGS: 29 19:53:56 -223.472691 0.464163 BFGS: 30 19:53:57 -223.512768 0.416530 BFGS: 31 19:53:57 -223.554295 0.550699 BFGS: 32 19:53:58 -223.596620 0.679780 BFGS: 33 19:53:58 -223.642303 0.813029 BFGS: 34 19:53:59 -223.689294 0.904315 BFGS: 35 19:53:59 -223.739239 0.964126 BFGS: 36 19:54:00 -223.785534 0.992426 BFGS: 37 19:54:00 -223.832829 0.998935 BFGS: 38 19:54:01 -223.878944 0.984462 BFGS: 39 19:54:01 -223.922963 0.959715 BFGS: 40 19:54:02 -223.962712 0.921059 BFGS: 41 19:54:02 -224.004237 0.872109 BFGS: 42 19:54:02 -224.050740 0.804243 BFGS: 43 19:54:03 -224.089344 0.898620 BFGS: 44 19:54:03 -224.136146 0.786275 BFGS: 45 19:54:03 -224.172682 0.984829 BFGS: 46 19:54:04 -224.231694 0.658252 BFGS: 47 19:54:04 -224.272481 0.843903 BFGS: 48 19:54:05 -224.298205 1.587474 BFGS: 49 19:54:05 -224.383234 0.937318 BFGS: 50 19:54:06 -224.479257 1.110781 BFGS: 51 19:54:06 -224.575690 0.963743 BFGS: 52 19:54:07 -224.645821 0.854726 BFGS: 53 19:54:07 -224.708454 0.925491 BFGS: 54 19:54:08 -224.763824 0.957255 BFGS: 55 19:54:08 -224.817168 0.897890 BFGS: 56 19:54:09 -224.867196 0.824787 BFGS: 57 19:54:09 -224.909549 0.618963 BFGS: 58 19:54:10 -224.940561 0.620742 BFGS: 59 19:54:10 -224.978572 0.621425 BFGS: 60 19:54:11 -225.024517 0.831127 BFGS: 61 19:54:11 -225.077553 1.013355 BFGS: 62 19:54:12 -225.125409 1.103602 BFGS: 63 19:54:12 -225.170286 1.112043 BFGS: 64 19:54:13 -225.215644 1.072326 BFGS: 65 19:54:13 -225.262682 0.996232 BFGS: 66 19:54:14 -225.322676 0.658320 BFGS: 67 19:54:15 -225.428803 0.468468 BFGS: 68 19:54:15 -225.465030 0.477089 BFGS: 69 19:54:16 -225.501737 0.422520 BFGS: 70 19:54:17 -225.533441 0.415884 BFGS: 71 19:54:17 -225.566837 0.530288 BFGS: 72 19:54:18 -225.598831 0.621360 BFGS: 73 19:54:18 -225.630424 0.682759 BFGS: 74 19:54:19 -225.663226 0.719972 BFGS: 75 19:54:19 -225.693371 0.737945 BFGS: 76 19:54:20 -225.723906 0.768267 BFGS: 77 19:54:21 -225.752462 0.779852 BFGS: 78 19:54:21 -225.789904 0.774069 BFGS: 79 19:54:22 -225.821541 0.753675 BFGS: 80 19:54:22 -225.860903 0.718541 BFGS: 81 19:54:23 -225.900089 0.674098 BFGS: 82 19:54:23 -225.940282 0.621676 BFGS: 83 19:54:23 -225.970990 0.570041 BFGS: 84 19:54:24 -226.004284 0.564453 BFGS: 85 19:54:24 -226.035475 0.545103 BFGS: 86 19:54:25 -226.068841 0.537821 BFGS: 87 19:54:26 -226.113378 0.504015 BFGS: 88 19:54:26 -226.145967 0.499531 BFGS: 89 19:54:27 -226.188538 0.383507 BFGS: 90 19:54:27 -226.233983 0.373181 BFGS: 91 19:54:28 -226.273303 0.368734 BFGS: 92 19:54:28 -226.302631 0.334996 BFGS: 93 19:54:29 -226.331457 0.420527 BFGS: 94 19:54:29 -226.359702 0.416450 BFGS: 95 19:54:30 -226.390597 0.469478 BFGS: 96 19:54:30 -226.415806 0.453539 BFGS: 97 19:54:31 -226.444810 0.471284 BFGS: 98 19:54:31 -226.474511 0.450615 BFGS: 99 19:54:32 -226.501253 0.469503 BFGS: 100 19:54:32 -226.532884 0.441374 BFGS: 101 19:54:33 -226.555880 0.442919 BFGS: 102 19:54:33 -226.595252 0.537736 BFGS: 103 19:54:34 -226.615505 0.483886 BFGS: 104 19:54:35 -226.655375 0.604468 BFGS: 105 19:54:35 -226.684218 0.508350 BFGS: 106 19:54:36 -226.714111 0.462716 BFGS: 107 19:54:36 -226.744203 0.423809 BFGS: 108 19:54:37 -226.788662 0.349440 BFGS: 109 19:54:37 -226.802464 0.347737 BFGS: 110 19:54:38 -226.826628 0.381660 BFGS: 111 19:54:38 -226.847985 0.392673 BFGS: 112 19:54:39 -226.870804 0.423643 BFGS: 113 19:54:40 -226.888469 0.440683 BFGS: 114 19:54:40 -226.905850 0.451186 BFGS: 115 19:54:40 -226.923108 0.455045 BFGS: 116 19:54:41 -226.942609 0.474291 BFGS: 117 19:54:41 -226.959061 0.571077 BFGS: 118 19:54:42 -226.981774 0.556704 BFGS: 119 19:54:42 -226.998143 0.567485 BFGS: 120 19:54:43 -227.015955 0.656602 BFGS: 121 19:54:43 -227.037469 0.642314 BFGS: 122 19:54:44 -227.054620 0.643291 BFGS: 123 19:54:44 -227.071148 0.640972 BFGS: 124 19:54:45 -227.087947 0.643818 BFGS: 125 19:54:45 -227.108078 0.647645 BFGS: 126 19:54:46 -227.124306 0.956603 BFGS: 127 19:54:46 -227.140563 0.923511 BFGS: 128 19:54:47 -227.160311 0.919888 BFGS: 129 19:54:47 -227.177649 0.913653 BFGS: 130 19:54:48 -227.198457 0.639502 BFGS: 131 19:54:48 -227.232810 0.810541 BFGS: 132 19:54:49 -227.265836 0.697051 BFGS: 133 19:54:50 -227.290183 0.779856 BFGS: 134 19:54:50 -227.312083 0.823337 BFGS: 135 19:54:50 -227.332426 0.851167 BFGS: 136 19:54:51 -227.352161 0.864339 BFGS: 137 19:54:52 -227.370623 0.869131 BFGS: 138 19:54:52 -227.377034 0.857747 BFGS: 139 19:54:53 -227.394262 0.825207 BFGS: 140 19:54:53 -227.404797 0.797712 BFGS: 141 19:54:54 -227.421216 0.748119 BFGS: 142 19:54:54 -227.441476 0.622415 BFGS: 143 19:54:55 -227.456142 0.581299 BFGS: 144 19:54:55 -227.471742 0.537628 BFGS: 145 19:54:56 -227.487395 0.479627 BFGS: 146 19:54:56 -227.512479 0.300373 BFGS: 147 19:54:57 -227.528808 0.295172 BFGS: 148 19:54:57 -227.537651 0.286823 BFGS: 149 19:54:58 -227.552056 0.287739 BFGS: 150 19:54:58 -227.571589 0.292771 BFGS: 151 19:54:59 -227.586674 0.364440 BFGS: 152 19:54:59 -227.607048 0.468285 BFGS: 153 19:55:00 -227.621583 0.457700 BFGS: 154 19:55:00 -227.635966 0.446017 BFGS: 155 19:55:00 -227.650185 0.430724 BFGS: 156 19:55:01 -227.664171 0.410294 BFGS: 157 19:55:01 -227.680155 0.395943 BFGS: 158 19:55:02 -227.697458 0.385036 BFGS: 159 19:55:02 -227.710483 0.373609 BFGS: 160 19:55:02 -227.723147 0.360884 BFGS: 161 19:55:03 -227.737808 0.342012 BFGS: 162 19:55:03 -227.749563 0.326449 BFGS: 163 19:55:04 -227.761163 0.315201 BFGS: 164 19:55:04 -227.772410 0.299629 BFGS: 165 19:55:05 -227.783421 0.286131 BFGS: 166 19:55:05 -227.804143 0.271197 BFGS: 167 19:55:06 -227.817085 0.255648 BFGS: 168 19:55:06 -227.830230 0.253090 BFGS: 169 19:55:07 -227.841556 0.232207 BFGS: 170 19:55:07 -227.855838 0.210559 BFGS: 171 19:55:08 -227.864415 0.201141 BFGS: 172 19:55:09 -227.873035 0.187706 BFGS: 173 19:55:09 -227.881664 0.175810 BFGS: 174 19:55:10 -227.892364 0.171432 BFGS: 175 19:55:10 -227.900880 0.168868 BFGS: 176 19:55:11 -227.910725 0.166521 BFGS: 177 19:55:11 -227.919029 0.164604 BFGS: 178 19:55:12 -227.927128 0.162427 BFGS: 179 19:55:12 -227.941432 0.159296 BFGS: 180 19:55:12 -227.949201 0.156259 BFGS: 181 19:55:13 -227.956913 0.155936 BFGS: 182 19:55:13 -227.962203 0.169171 BFGS: 183 19:55:14 -227.969663 0.170781 BFGS: 184 19:55:14 -227.976938 0.192880 BFGS: 185 19:55:14 -227.984123 0.196035 BFGS: 186 19:55:15 -227.980365 0.215025 BFGS: 187 19:55:15 -227.987258 0.217760 BFGS: 188 19:55:16 -227.997596 0.240501 BFGS: 189 19:55:16 -228.001128 0.256001 BFGS: 190 19:55:16 -228.007537 0.235240 BFGS: 191 19:55:17 -228.014840 0.268224 BFGS: 192 19:55:17 -228.021144 0.244144 BFGS: 193 19:55:18 -228.031191 0.270304 BFGS: 194 19:55:18 -228.038967 0.192322 BFGS: 195 19:55:18 -228.050795 0.239336 BFGS: 196 19:55:19 -228.072262 0.154893 BFGS: 197 19:55:19 -228.089958 0.197556 BFGS: 198 19:55:19 -228.108258 0.289415 BFGS: 199 19:55:20 -228.120725 0.269147 BFGS: 200 19:55:20 -228.129500 0.280847 BFGS: 201 19:55:21 -228.131903 0.326121 BFGS: 202 19:55:21 -228.145287 0.343180 BFGS: 203 19:55:22 -228.152236 0.368076 BFGS: 204 19:55:22 -228.162562 0.396571 BFGS: 205 19:55:22 -228.169749 0.406078 BFGS: 206 19:55:23 -228.177332 0.434155 BFGS: 207 19:55:23 -228.186035 0.451071 BFGS: 208 19:55:24 -228.203358 0.461420 BFGS: 209 19:55:24 -228.210320 0.463248 BFGS: 210 19:55:25 -228.214381 0.466417 BFGS: 211 19:55:25 -228.218703 0.512595 BFGS: 212 19:55:26 -228.227141 0.519314 BFGS: 213 19:55:26 -228.236916 0.527770 BFGS: 214 19:55:26 -228.250082 0.643482 BFGS: 215 19:55:27 -228.262152 0.600887 BFGS: 216 19:55:27 -228.281895 0.565538 BFGS: 217 19:55:27 -228.293583 0.532110 BFGS: 218 19:55:28 -228.303361 0.496589 BFGS: 219 19:55:28 -228.315211 0.392658 BFGS: 220 19:55:29 -228.325014 0.413782 BFGS: 221 19:55:29 -228.333057 0.378531 BFGS: 222 19:55:30 -228.336725 0.359217 BFGS: 223 19:55:30 -228.320787 0.338593 BFGS: 224 19:55:31 -228.333025 0.325993 BFGS: 225 19:55:32 -228.347866 0.292508 BFGS: 226 19:55:32 -228.354966 0.252910 BFGS: 227 19:55:33 -228.378356 0.239979 BFGS: 228 19:55:34 -228.376456 0.261101 BFGS: 229 19:55:34 -228.402210 0.286442 BFGS: 230 19:55:35 -228.407192 0.305308 BFGS: 231 19:55:35 -228.428787 0.326829 BFGS: 232 19:55:35 -228.441967 0.341808 BFGS: 233 19:55:36 -228.451126 0.347507 BFGS: 234 19:55:36 -228.465903 0.354726 BFGS: 235 19:55:37 -228.479915 0.348886 BFGS: 236 19:55:37 -228.488645 0.343920 BFGS: 237 19:55:38 -228.498650 0.330086 BFGS: 238 19:55:38 -228.495797 0.325472 BFGS: 239 19:55:38 -228.503881 0.300005 BFGS: 240 19:55:38 -228.522403 0.276296 BFGS: 241 19:55:39 -228.518599 0.205584 BFGS: 242 19:55:39 -228.534945 0.944142 BFGS: 243 19:55:39 -228.550905 0.292512 BFGS: 244 19:55:40 -228.553416 0.261106 BFGS: 245 19:55:40 -228.566100 0.299471 BFGS: 246 19:55:40 -228.571173 0.265268 BFGS: 247 19:55:41 -228.584760 0.248613 BFGS: 248 19:55:41 -228.593955 0.189284 BFGS: 249 19:55:41 -228.598651 0.161676 BFGS: 250 19:55:42 -228.610603 0.157304 BFGS: 251 19:55:42 -228.614233 0.189741 BFGS: 252 19:55:43 -228.620847 0.259084 BFGS: 253 19:55:43 -228.633542 0.236529 BFGS: 254 19:55:44 -228.643050 0.230137 BFGS: 255 19:55:44 -228.650039 0.383189 BFGS: 256 19:55:44 -228.663067 0.496103 BFGS: 257 19:55:45 -228.671060 0.514561 BFGS: 258 19:55:45 -228.690548 0.532838 BFGS: 259 19:55:46 -228.695618 0.512641 BFGS: 260 19:55:46 -228.700141 0.501468 BFGS: 261 19:55:47 -228.697647 0.466159 BFGS: 262 19:55:47 -228.711355 0.469996 BFGS: 263 19:55:47 -228.719789 0.418571 BFGS: 264 19:55:48 -228.733738 0.398552 BFGS: 265 19:55:48 -228.736869 0.371834 BFGS: 266 19:55:49 -228.739889 0.265290 BFGS: 267 19:55:49 -228.746734 0.321402 BFGS: 268 19:55:49 -228.754204 0.250057 BFGS: 269 19:55:50 -228.759255 0.250728 BFGS: 270 19:55:50 -228.776614 0.189167 BFGS: 271 19:55:50 -228.781496 0.195893 BFGS: 272 19:55:51 -228.792323 0.183048 BFGS: 273 19:55:51 -228.794492 0.196465 BFGS: 274 19:55:52 -228.800252 0.191159 BFGS: 275 19:55:52 -228.813475 0.197000 BFGS: 276 19:55:52 -228.815954 0.387666 BFGS: 277 19:55:53 -228.826782 0.467122 BFGS: 278 19:55:53 -228.847464 0.368956 BFGS: 279 19:55:53 -228.856591 0.320700 BFGS: 280 19:55:54 -228.876644 0.266779 BFGS: 281 19:55:54 -228.891416 0.400805 BFGS: 282 19:55:55 -228.896432 0.250617 BFGS: 283 19:55:55 -228.909599 0.204549 BFGS: 284 19:55:56 -228.923762 0.234839 BFGS: 285 19:55:56 -228.915250 0.291215 BFGS: 286 19:55:57 -228.917311 0.234656 BFGS: 287 19:55:57 -228.930488 0.248505 BFGS: 288 19:55:58 -228.928788 0.215616 BFGS: 289 19:55:58 -228.924312 0.211054 BFGS: 290 19:55:59 -228.922781 0.198424 BFGS: 291 19:55:59 -228.939438 0.193042 BFGS: 292 19:56:00 -228.934777 0.448417 BFGS: 293 19:56:00 -228.947651 0.211214 BFGS: 294 19:56:01 -228.950341 0.204556 BFGS: 295 19:56:01 -228.956702 0.213245 BFGS: 296 19:56:01 -228.950155 0.215955 BFGS: 297 19:56:02 -228.931526 0.459333 BFGS: 298 19:56:02 -228.953972 0.417020 BFGS: 299 19:56:02 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0.033536 BFGS: 9857 21:01:15 -229.080201 0.051912 BFGS: 9858 21:01:15 -229.082777 0.033514 BFGS: 9859 21:01:15 -229.082784 0.033518 BFGS: 9860 21:01:16 -229.083657 0.257963 BFGS: 9861 21:01:16 -229.084419 0.226968 BFGS: 9862 21:01:17 -229.083580 0.034212 BFGS: 9863 21:01:17 -229.082623 0.034091 BFGS: 9864 21:01:17 -229.084269 0.254538 BFGS: 9865 21:01:18 -229.082677 0.033905 BFGS: 9866 21:01:18 -229.082718 0.033722 BFGS: 9867 21:01:19 -229.083919 0.256731 BFGS: 9868 21:01:19 -229.082766 0.033534 BFGS: 9869 21:01:20 -229.080202 0.051901 BFGS: 9870 21:01:20 -229.082776 0.033512 BFGS: 9871 21:01:20 -229.082783 0.033516 BFGS: 9872 21:01:21 -229.083659 0.257940 BFGS: 9873 21:01:21 -229.084421 0.226613 BFGS: 9874 21:01:21 -229.083580 0.034210 BFGS: 9875 21:01:22 -229.082623 0.034090 BFGS: 9876 21:01:22 -229.084271 0.254524 BFGS: 9877 21:01:22 -229.082677 0.033905 BFGS: 9878 21:01:23 -229.082718 0.033722 BFGS: 9879 21:01:23 -229.083921 0.256724 BFGS: 9880 21:01:24 -229.082765 0.033533 BFGS: 9881 21:01:24 -229.080203 0.051905 BFGS: 9882 21:01:25 -229.082776 0.033511 BFGS: 9883 21:01:25 -229.082783 0.033513 BFGS: 9884 21:01:26 -229.083661 0.257924 BFGS: 9885 21:01:26 -229.084422 0.225793 BFGS: 9886 21:01:27 -229.083579 0.034208 BFGS: 9887 21:01:27 -229.082622 0.034086 BFGS: 9888 21:01:28 -229.084273 0.254516 BFGS: 9889 21:01:28 -229.082676 0.033902 BFGS: 9890 21:01:29 -229.082717 0.033720 BFGS: 9891 21:01:29 -229.083923 0.256712 BFGS: 9892 21:01:30 -229.082765 0.033533 BFGS: 9893 21:01:30 -229.080204 0.051901 BFGS: 9894 21:01:31 -229.082775 0.033511 BFGS: 9895 21:01:31 -229.082783 0.033512 BFGS: 9896 21:01:32 -229.083663 0.257899 BFGS: 9897 21:01:32 -229.080152 0.052498 BFGS: 9898 21:01:33 -229.082585 0.034241 BFGS: 9899 21:01:33 -229.082667 0.033977 BFGS: 9900 21:01:34 -229.084109 0.255591 BFGS: 9901 21:01:34 -229.082719 0.033759 BFGS: 9902 21:01:34 -229.082757 0.033583 BFGS: 9903 21:01:35 -229.083764 0.257613 BFGS: 9904 21:01:36 -229.080202 0.051894 BFGS: 9905 21:01:36 -229.083576 0.034543 BFGS: 9906 21:01:37 -229.082644 0.034170 BFGS: 9907 21:01:37 -229.084190 0.255259 BFGS: 9908 21:01:37 -229.082697 0.033896 BFGS: 9909 21:01:38 -229.082737 0.033670 BFGS: 9910 21:01:38 -229.083840 0.257354 BFGS: 9911 21:01:39 -229.082783 0.033508 BFGS: 9912 21:01:39 -229.080167 0.052305 BFGS: 9913 21:01:40 -229.082793 0.033645 BFGS: 9914 21:01:40 -229.080205 0.051857 BFGS: 9915 21:01:41 -229.080216 0.051752 BFGS: 9916 21:01:41 -229.084659 0.033806 BFGS: 9917 21:01:41 -229.082682 0.085052 BFGS: 9918 21:01:42 -229.084184 0.229926 BFGS: 9919 21:01:42 -229.082684 0.033903 BFGS: 9920 21:01:43 -229.082724 0.033711 BFGS: 9921 21:01:43 -229.083830 0.230843 BFGS: 9922 21:01:44 -229.082772 0.033522 BFGS: 9923 21:01:44 -229.080189 0.051869 BFGS: 9924 21:01:45 -229.082782 0.033507 BFGS: 9925 21:01:45 -229.082789 0.033549 BFGS: 9926 21:01:46 -229.083572 0.231362 BFGS: 9927 21:01:46 -229.084400 0.228039 BFGS: 9928 21:01:46 -229.083583 0.034269 BFGS: 9929 21:01:47 -229.082626 0.034103 BFGS: 9930 21:01:47 -229.084194 0.229846 BFGS: 9931 21:01:48 -229.082681 0.033898 BFGS: 9932 21:01:48 -229.082722 0.033702 BFGS: 9933 21:01:49 -229.083841 0.230835 BFGS: 9934 21:01:49 -229.082770 0.033516 BFGS: 9935 21:01:50 -229.080194 0.052016 BFGS: 9936 21:01:50 -229.082780 0.033498 BFGS: 9937 21:01:51 -229.082787 0.033525 BFGS: 9938 21:01:51 -229.083637 0.258178 BFGS: 9939 21:01:52 -229.084407 0.227783 BFGS: 9940 21:01:52 -229.083582 0.034252 BFGS: 9941 21:01:53 -229.082625 0.034082 BFGS: 9942 21:01:54 -229.084257 0.254704 BFGS: 9943 21:01:54 -229.082679 0.033879 BFGS: 9944 21:01:55 -229.082720 0.033691 BFGS: 9945 21:01:55 -229.083905 0.256827 BFGS: 9946 21:01:56 -229.082768 0.033513 BFGS: 9947 21:01:56 -229.080197 0.052045 BFGS: 9948 21:01:57 -229.082779 0.033503 BFGS: 9949 21:01:57 -229.082786 0.033519 BFGS: 9950 21:01:58 -229.083646 0.257944 BFGS: 9951 21:01:58 -229.084413 0.227497 BFGS: 9952 21:01:59 -229.083581 0.034146 BFGS: 9953 21:01:59 -229.082624 0.034041 BFGS: 9954 21:02:00 -229.084263 0.254547 BFGS: 9955 21:02:01 -229.082678 0.033874 BFGS: 9956 21:02:01 -229.082719 0.033703 BFGS: 9957 21:02:02 -229.083912 0.256710 BFGS: 9958 21:02:02 -229.082767 0.033532 BFGS: 9959 21:02:03 -229.080200 0.051972 BFGS: 9960 21:02:03 -229.082777 0.033517 BFGS: 9961 21:02:04 -229.082785 0.033527 BFGS: 9962 21:02:04 -229.083652 0.257895 BFGS: 9963 21:02:05 -229.084417 0.227114 BFGS: 9964 21:02:05 -229.083580 0.034161 BFGS: 9965 21:02:06 -229.082623 0.034052 BFGS: 9966 21:02:06 -229.084268 0.254514 BFGS: 9967 21:02:07 -229.082677 0.033884 BFGS: 9968 21:02:07 -229.082718 0.033712 BFGS: 9969 21:02:08 -229.083917 0.256680 BFGS: 9970 21:02:08 -229.082766 0.033539 BFGS: 9971 21:02:09 -229.080202 0.051932 BFGS: 9972 21:02:10 -229.082776 0.033522 BFGS: 9973 21:02:10 -229.082784 0.033529 BFGS: 9974 21:02:11 -229.083657 0.257861 BFGS: 9975 21:02:11 -229.084474 0.250676 BFGS: 9976 21:02:12 -229.083579 0.034165 BFGS: 9977 21:02:12 -229.082622 0.034058 BFGS: 9978 21:02:12 -229.084271 0.254484 BFGS: 9979 21:02:12 -229.082677 0.033892 BFGS: 9980 21:02:13 -229.082717 0.033720 BFGS: 9981 21:02:13 -229.083921 0.256664 BFGS: 9982 21:02:13 -229.082765 0.033544 BFGS: 9983 21:02:14 -229.080203 0.051911 BFGS: 9984 21:02:14 -229.082776 0.033525 BFGS: 9985 21:02:15 -229.082783 0.033529 BFGS: 9986 21:02:15 -229.083659 0.257853 BFGS: 9987 21:02:16 -229.080152 0.052503 BFGS: 9988 21:02:16 -229.082587 0.034228 BFGS: 9989 21:02:17 -229.082669 0.033971 BFGS: 9990 21:02:18 -229.084101 0.255602 BFGS: 9991 21:02:18 -229.082720 0.033759 BFGS: 9992 21:02:19 -229.082759 0.033589 BFGS: 9993 21:02:19 -229.083755 0.257610 BFGS: 9994 21:02:20 -229.080199 0.051928 BFGS: 9995 21:02:20 -229.083579 0.034523 BFGS: 9996 21:02:21 -229.082647 0.034157 BFGS: 9997 21:02:21 -229.084178 0.255306 BFGS: 9998 21:02:22 -229.082700 0.033888 BFGS: 9999 21:02:23 -229.082740 0.033667 BFGS: 10000 21:02:23 -229.083828 0.257381 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.25760677028142814 eV/Angstrom Maximum stress component: 0.005625427380078397 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 = [[8.30250253e-01 6.54447050e-01 8.94167799e-01] [1.69749747e-01 1.54447050e-01 6.05832201e-01] [1.69749747e-01 3.45552950e-01 1.05832201e-01] [8.30250253e-01 8.45552950e-01 3.94167799e-01] [5.77557591e-01 5.64741468e-01 4.48160730e-01] [4.22442409e-01 6.47414679e-02 5.18392703e-02] [4.22442409e-01 4.35258532e-01 5.51839270e-01] [5.77557591e-01 9.35258532e-01 9.48160730e-01] [6.41303484e-01 8.30835369e-01 5.39210929e-01] [3.58696516e-01 3.30835369e-01 9.60789071e-01] [3.58696516e-01 1.69164631e-01 4.60789071e-01] [6.41303484e-01 6.69164631e-01 3.92109292e-02] [8.85691350e-01 9.11686880e-01 9.57193221e-01] [1.14308650e-01 4.11686880e-01 5.42806779e-01] [1.14308650e-01 8.83131195e-02 4.28067788e-02] [8.85691350e-01 5.88313120e-01 4.57193221e-01] [8.39138770e-02 7.29258378e-01 3.41114440e-01] [9.16086123e-01 2.29258378e-01 1.58885560e-01] [9.16086123e-01 2.70741622e-01 6.58885560e-01] [8.39138770e-02 7.70741622e-01 8.41114440e-01] [7.41825700e-01 3.91674818e-01 7.79780143e-01] [2.58174300e-01 8.91674818e-01 7.20219857e-01] [2.58174300e-01 6.08325182e-01 2.20219857e-01] [7.41825700e-01 1.08325182e-01 2.79780143e-01] [6.70701273e-01 1.27680008e-01 6.09351167e-01] [3.29298727e-01 6.27680008e-01 8.90648833e-01] [3.29298727e-01 8.72319992e-01 3.90648833e-01] [6.70701273e-01 3.72319992e-01 1.09351167e-01] [6.72827258e-01 6.84060682e-01 6.08621175e-01] [3.27172742e-01 1.84060682e-01 8.91378825e-01] [3.27172742e-01 3.15939318e-01 3.91378825e-01] [6.72827258e-01 8.15939318e-01 1.08621175e-01] [9.43334574e-01 7.74281443e-01 7.69498858e-02] [5.66654259e-02 2.74281443e-01 4.23050114e-01] [5.66654259e-02 2.25718557e-01 9.23050114e-01] [9.43334574e-01 7.25718557e-01 5.76949886e-01] [6.18777643e-01 2.75986230e-01 5.17886951e-01] [3.81222357e-01 7.75986230e-01 9.82113049e-01] [3.81222357e-01 7.24013770e-01 4.82113049e-01] [6.18777643e-01 2.24013770e-01 1.78869508e-02] [8.23352486e-01 8.88354800e-02 9.16751615e-01] [1.76647514e-01 5.88835480e-01 5.83248385e-01] [1.76647514e-01 9.11164520e-01 8.32483848e-02] [8.23352486e-01 4.11164520e-01 4.16751615e-01] [5.76401932e-01 2.53122329e-03 3.91476718e-01] [4.23598068e-01 5.02531223e-01 1.08523282e-01] [4.23598068e-01 9.97468777e-01 6.08523282e-01] [5.76401932e-01 4.97468777e-01 8.91476718e-01] [8.77244213e-01 4.99153641e-01 6.28936481e-03] [1.22755787e-01 9.99153641e-01 4.93710635e-01] [1.22755787e-01 5.00846359e-01 9.93710635e-01] [8.77244213e-01 8.46358877e-04 5.06289365e-01]] cellpar = Cell([[10.410458262258697, 6.136261666733256e-17, 1.6151824830526043], [-3.8559097754348784e-18, 8.245249062233086, 3.784366039598104e-16], [-4.759141129466618, 1.7048434744285195e-16, 3.581241961833845]]) forces = [[-4.00998446e-02 -7.49090586e-02 -4.83869077e-02] [ 4.00998446e-02 -7.49090586e-02 4.83869077e-02] [ 4.00998446e-02 7.49090586e-02 4.83869077e-02] [-4.00998446e-02 7.49090586e-02 -4.83869077e-02] [ 1.70275165e-03 7.54962480e-03 6.03104582e-03] [-1.70275165e-03 7.54962480e-03 -6.03104582e-03] [-1.70275165e-03 -7.54962480e-03 -6.03104582e-03] [ 1.70275165e-03 -7.54962480e-03 6.03104582e-03] [-3.69150155e-05 -1.02101656e-02 2.94821525e-03] [ 3.69150155e-05 -1.02101656e-02 -2.94821525e-03] [ 3.69150155e-05 1.02101656e-02 -2.94821525e-03] [-3.69150155e-05 1.02101656e-02 2.94821525e-03] [-9.66934263e-04 2.50426530e-02 -1.15373501e-02] [ 9.66934263e-04 2.50426530e-02 1.15373501e-02] [ 9.66934263e-04 -2.50426530e-02 1.15373501e-02] [-9.66934263e-04 -2.50426530e-02 -1.15373501e-02] [ 4.90767126e-03 -8.23810707e-03 2.59767202e-02] [-4.90767126e-03 -8.23810707e-03 -2.59767202e-02] [-4.90767126e-03 8.23810707e-03 -2.59767202e-02] [ 4.90767126e-03 8.23810707e-03 2.59767202e-02] [ 8.55113472e-04 -1.27906051e-03 -1.97714767e-03] [-8.55113472e-04 -1.27906051e-03 1.97714767e-03] [-8.55113472e-04 1.27906051e-03 1.97714767e-03] [ 8.55113472e-04 1.27906051e-03 -1.97714767e-03] [ 2.20108989e-04 5.81810032e-03 -5.14196497e-04] [-2.20108989e-04 5.81810032e-03 5.14196497e-04] [-2.20108989e-04 -5.81810032e-03 5.14196497e-04] [ 2.20108989e-04 -5.81810032e-03 -5.14196497e-04] [ 2.57606770e-01 -4.74302203e-02 1.36343518e-01] [-2.57606770e-01 -4.74302203e-02 -1.36343518e-01] [-2.57606770e-01 4.74302203e-02 -1.36343518e-01] [ 2.57606770e-01 4.74302203e-02 1.36343518e-01] [ 5.05707349e-03 -8.47868352e-03 9.15544367e-03] [-5.05707349e-03 -8.47868352e-03 -9.15544367e-03] [-5.05707349e-03 8.47868352e-03 -9.15544367e-03] [ 5.05707349e-03 8.47868352e-03 9.15544367e-03] [ 2.49698236e-01 -3.67301641e-02 9.96309351e-02] [-2.49698236e-01 -3.67301641e-02 -9.96309351e-02] [-2.49698236e-01 3.67301641e-02 -9.96309351e-02] [ 2.49698236e-01 3.67301641e-02 9.96309351e-02] [ 2.44389176e-04 -5.09848383e-04 -8.29246661e-04] [-2.44389176e-04 -5.09848383e-04 8.29246661e-04] [-2.44389176e-04 5.09848383e-04 8.29246661e-04] [ 2.44389176e-04 5.09848383e-04 -8.29246661e-04] [ 5.68422569e-04 4.78525609e-04 -1.99776767e-04] [-5.68422569e-04 4.78525609e-04 1.99776767e-04] [-5.68422569e-04 -4.78525609e-04 1.99776767e-04] [ 5.68422569e-04 -4.78525609e-04 -1.99776767e-04] [-1.73333350e-02 8.16423170e-02 -3.90212626e-02] [ 1.73333350e-02 8.16423170e-02 3.90212626e-02] [ 1.73333350e-02 -8.16423170e-02 3.90212626e-02] [-1.73333350e-02 -8.16423170e-02 -3.90212626e-02]] stress = [-5.62542738e-03 4.82378549e-04 1.23103362e-04 1.41374554e-18 -3.71730540e-03 2.38004961e-19] energy per atom = -4.3466011508902165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0