element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C9D6_aP52_2_2i_9i_9i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1968', '1.0446882', '1.0608164', '74.8536', '85.4331', '111.66', '0.48113012', '0.64637293', '0.12451594', '0.077068582', '0.78969516', '0.49574002', '0.41459294', '0.84860168', '0.017406759', '0.48610764', '0.35935647', '0.40097971', '0.74611424', '0.99434406', '0.1435754', '0.1543245', '0.62802167', '0.96183155', '0.72751117', '0.70177122', '0.18212104', '0.11583931', '0.63821426', '0.14841702', '0.55066411', '0.31105041', '0.24104532', '0.29170236', '0.39207437', '0.21161965', '0.8103874', '0.98765918', '0.95908552', '0.94945661', '0.78098928', '0.40052467', '0.70488273', '0.93845147', '0.054734595', '0.24324389', '0.7862595', '0.42310627', '0.18975159', '0.60361437', '0.07318189', '0.069695508', '0.80921459', '0.64821239', '0.54048747', '0.41077551', '0.27942287', '0.42463978', '0.47200219', '0.19696229', '0.65016557', '0.75455114', '0.11825769', '0.37219681', '0.71368321', '0.051196554', '0.24639349', '0.63870791', '0.44309978', '0.99013245', '0.77088273', '0.25956385', '0.80368972', '0.78413651', '0.44932602', '0.93692142', '0.82022067', '0.7192313', '0.20603556', '0.81612421', '0.71092921', '0.36695836', '0.92968475', '0.34621713'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.48113012 0.64637293 0.12451594] [0.07706858 0.78969516 0.49574002] [0.41459294 0.84860168 0.01740676] [0.48610764 0.35935647 0.40097971] [0.74611424 0.99434406 0.1435754 ] [0.1543245 0.62802167 0.96183155] [0.72751117 0.70177122 0.18212104] [0.11583931 0.63821426 0.14841702] [0.55066411 0.31105041 0.24104532] [0.29170236 0.39207437 0.21161965] [0.8103874 0.98765918 0.95908552] [0.94945661 0.78098928 0.40052467] [0.70488273 0.93845147 0.05473459] [0.24324389 0.7862595 0.42310627] [0.18975159 0.60361437 0.07318189] [0.06969551 0.80921459 0.64821239] [0.54048747 0.41077551 0.27942287] [0.42463978 0.47200219 0.19696229] [0.65016557 0.75455114 0.11825769] [0.37219681 0.71368321 0.05119655] [0.24639349 0.63870791 0.44309978] [0.99013245 0.77088273 0.25956385] [0.80368972 0.78413651 0.44932602] [0.93692142 0.82022067 0.7192313 ] [0.20603556 0.81612421 0.71092921] [0.36695836 0.92968475 0.34621713]] spacegroup = 2 cell = [[8.1968, 0, 0], [-3.1606231721631, 7.958463593784, 0], [0.69234646187918, 2.7195312203966, 8.2300090162777]] ========================================= Step Time Energy fmax BFGS: 0 15:11:41 -184.271147 16.490715 BFGS: 1 15:11:41 -193.940091 13.195613 BFGS: 2 15:11:41 -199.812574 11.348858 BFGS: 3 15:11:41 -202.419136 8.176928 BFGS: 4 15:11:41 -205.115136 19.570354 BFGS: 5 15:11:41 -202.975850 17.862203 BFGS: 6 15:11:41 -206.510288 25.621405 BFGS: 7 15:11:41 -206.289505 20.913238 BFGS: 8 15:11:41 -206.556810 11.271246 BFGS: 9 15:11:42 -207.580356 4.931604 BFGS: 10 15:11:42 -207.174482 20.101610 BFGS: 11 15:11:42 -206.527684 19.799826 BFGS: 12 15:11:42 -208.385579 14.968403 BFGS: 13 15:11:42 -207.681183 6.931724 BFGS: 14 15:11:42 -208.245674 13.434319 BFGS: 15 15:11:42 -204.942355 16.824412 BFGS: 16 15:11:42 -208.588631 17.936131 BFGS: 17 15:11:42 -207.643895 9.751930 BFGS: 18 15:11:42 -208.896365 15.518823 BFGS: 19 15:11:42 -207.196794 13.604563 BFGS: 20 15:11:42 -209.333751 8.226942 BFGS: 21 15:11:42 -208.496018 14.562107 BFGS: 22 15:11:42 -209.571967 8.687530 BFGS: 23 15:11:42 -209.527874 7.422558 BFGS: 24 15:11:42 -209.773861 3.993294 BFGS: 25 15:11:42 -209.917382 6.870353 BFGS: 26 15:11:43 -210.248584 6.320773 BFGS: 27 15:11:43 -210.356327 6.230182 BFGS: 28 15:11:43 -210.588720 3.432939 BFGS: 29 15:11:43 -210.786182 3.190364 BFGS: 30 15:11:43 -210.918157 4.226231 BFGS: 31 15:11:43 -211.039845 4.542015 BFGS: 32 15:11:43 -211.131262 4.783916 BFGS: 33 15:11:43 -211.267473 4.246918 BFGS: 34 15:11:44 -211.258306 4.277431 BFGS: 35 15:11:44 -211.425543 2.561076 BFGS: 36 15:11:44 -211.464734 3.399016 BFGS: 37 15:11:44 -211.449155 3.693126 BFGS: 38 15:11:44 -211.609413 1.460759 BFGS: 39 15:11:44 -211.687585 0.721561 BFGS: 40 15:11:45 -211.780342 2.358994 BFGS: 41 15:11:45 -211.521934 12.108483 BFGS: 42 15:11:45 -211.828817 2.396934 BFGS: 43 15:11:45 -211.860700 1.928217 BFGS: 44 15:11:45 -211.922305 1.141626 BFGS: 45 15:11:46 -211.981691 2.337847 BFGS: 46 15:11:46 -212.058915 3.051721 BFGS: 47 15:11:46 -212.097246 2.000762 BFGS: 48 15:11:46 -212.164598 1.899781 BFGS: 49 15:11:47 -212.235660 1.443665 BFGS: 50 15:11:47 -212.281696 1.203308 BFGS: 51 15:11:47 -212.328978 1.465343 BFGS: 52 15:11:47 -212.358799 1.211661 BFGS: 53 15:11:48 -212.389767 1.230775 BFGS: 54 15:11:48 -212.425071 0.897708 BFGS: 55 15:11:48 -212.460228 0.484869 BFGS: 56 15:11:49 -212.485979 0.584591 BFGS: 57 15:11:49 -212.513522 0.595280 BFGS: 58 15:11:49 -212.549462 0.577650 BFGS: 59 15:11:50 -212.584095 0.719090 BFGS: 60 15:11:50 -212.617088 0.801573 BFGS: 61 15:11:50 -212.692366 0.749786 BFGS: 62 15:11:51 -212.721724 1.148264 BFGS: 63 15:11:51 -212.755665 1.259976 BFGS: 64 15:11:52 -212.792683 1.359096 BFGS: 65 15:11:52 -212.823313 1.480652 BFGS: 66 15:11:53 -212.867094 0.871119 BFGS: 67 15:11:53 -212.896083 0.801974 BFGS: 68 15:11:53 -212.927735 0.582181 BFGS: 69 15:11:54 -212.954770 0.516260 BFGS: 70 15:11:54 -212.983193 0.394584 BFGS: 71 15:11:54 -213.003525 0.356027 BFGS: 72 15:11:55 -213.023512 0.354082 BFGS: 73 15:11:55 -213.040081 0.358830 BFGS: 74 15:11:55 -213.053404 0.431055 BFGS: 75 15:11:55 -213.068068 0.492779 BFGS: 76 15:11:56 -213.084022 0.550328 BFGS: 77 15:11:56 -213.105381 0.566749 BFGS: 78 15:11:56 -213.126374 0.537785 BFGS: 79 15:11:57 -213.145904 0.461713 BFGS: 80 15:11:57 -213.164117 0.433191 BFGS: 81 15:11:57 -213.179062 0.498535 BFGS: 82 15:11:58 -213.241258 0.591873 BFGS: 83 15:11:58 -213.262226 0.723915 BFGS: 84 15:11:59 -213.277565 0.807072 BFGS: 85 15:11:59 -213.296449 0.837685 BFGS: 86 15:11:59 -213.369625 0.905338 BFGS: 87 15:11:59 -213.428709 1.712182 BFGS: 88 15:12:00 -213.517744 1.093476 BFGS: 89 15:12:00 -213.569083 0.873740 BFGS: 90 15:12:00 -213.634837 1.015994 BFGS: 91 15:12:01 -213.678508 1.212566 BFGS: 92 15:12:01 -213.769508 2.041992 BFGS: 93 15:12:02 -213.830701 1.608704 BFGS: 94 15:12:02 -213.920284 0.945861 BFGS: 95 15:12:03 -214.039200 0.712162 BFGS: 96 15:12:03 -214.101956 0.966397 BFGS: 97 15:12:04 -214.198087 1.537761 BFGS: 98 15:12:04 -214.280878 1.048744 BFGS: 99 15:12:04 -214.291757 2.260089 BFGS: 100 15:12:04 -214.258561 3.444950 BFGS: 101 15:12:05 -214.339279 2.287255 BFGS: 102 15:12:05 -214.391736 1.158806 BFGS: 103 15:12:05 -214.424909 2.407816 BFGS: 104 15:12:06 -214.452228 0.939831 BFGS: 105 15:12:06 -214.478515 2.181998 BFGS: 106 15:12:06 -214.504092 0.803942 BFGS: 107 15:12:07 -214.532309 0.719291 BFGS: 108 15:12:07 -214.571484 0.704299 BFGS: 109 15:12:07 -214.601581 0.793287 BFGS: 110 15:12:07 -214.651612 1.088166 BFGS: 111 15:12:08 -214.688544 0.923857 BFGS: 112 15:12:08 -214.728989 1.454394 BFGS: 113 15:12:08 -214.764963 0.844808 BFGS: 114 15:12:09 -214.782112 1.206949 BFGS: 115 15:12:09 -214.796827 0.738549 BFGS: 116 15:12:10 -214.813572 0.567420 BFGS: 117 15:12:10 -214.832358 0.608015 BFGS: 118 15:12:11 -214.851676 0.651931 BFGS: 119 15:12:11 -214.889019 0.685703 BFGS: 120 15:12:11 -214.925847 1.544416 BFGS: 121 15:12:11 -214.965097 0.655732 BFGS: 122 15:12:12 -214.994733 2.617895 BFGS: 123 15:12:12 -215.011934 2.653389 BFGS: 124 15:12:13 -215.025933 0.641274 BFGS: 125 15:12:13 -215.041532 1.748221 BFGS: 126 15:12:13 -215.051777 1.571348 BFGS: 127 15:12:14 -215.077803 0.620996 BFGS: 128 15:12:14 -215.093880 0.554771 BFGS: 129 15:12:15 -215.098631 0.810228 BFGS: 130 15:12:15 -215.100378 0.432255 BFGS: 131 15:12:15 -215.107837 0.470042 BFGS: 132 15:12:15 -215.121359 0.488571 BFGS: 133 15:12:16 -215.123950 0.348417 BFGS: 134 15:12:16 -215.135697 0.293216 BFGS: 135 15:12:17 -215.133123 0.533172 BFGS: 136 15:12:17 -215.143150 0.637085 BFGS: 137 15:12:17 -215.150801 0.413517 BFGS: 138 15:12:18 -215.157378 0.380490 BFGS: 139 15:12:18 -215.163725 0.464944 BFGS: 140 15:12:18 -215.166823 0.295408 BFGS: 141 15:12:19 -215.173123 0.179820 BFGS: 142 15:12:19 -215.179079 0.237820 BFGS: 143 15:12:20 -215.185028 0.380493 BFGS: 144 15:12:20 -215.194823 0.479958 BFGS: 145 15:12:21 -215.201517 0.330811 BFGS: 146 15:12:21 -215.210235 0.380404 BFGS: 147 15:12:21 -215.216651 0.292350 BFGS: 148 15:12:22 -215.225493 0.281079 BFGS: 149 15:12:22 -215.234343 0.261427 BFGS: 150 15:12:23 -215.242134 0.270747 BFGS: 151 15:12:23 -215.252190 0.263496 BFGS: 152 15:12:23 -215.260064 0.860204 BFGS: 153 15:12:24 -215.271767 0.527801 BFGS: 154 15:12:24 -215.286601 0.281789 BFGS: 155 15:12:24 -215.306184 1.026260 BFGS: 156 15:12:24 -215.315467 0.690461 BFGS: 157 15:12:24 -215.326285 0.885298 BFGS: 158 15:12:24 -215.337573 1.147615 BFGS: 159 15:12:24 -215.348008 0.893700 BFGS: 160 15:12:24 -215.359958 1.015134 BFGS: 161 15:12:25 -215.372339 0.589442 BFGS: 162 15:12:25 -215.382775 0.961895 BFGS: 163 15:12:25 -215.395431 0.311706 BFGS: 164 15:12:25 -215.404440 0.637326 BFGS: 165 15:12:25 -215.408716 0.288380 BFGS: 166 15:12:26 -215.419957 0.363730 BFGS: 167 15:12:26 -215.429187 0.451989 BFGS: 168 15:12:27 -215.446055 0.684539 BFGS: 169 15:12:27 -215.455176 0.511419 BFGS: 170 15:12:28 -215.461751 0.439834 BFGS: 171 15:12:28 -215.467503 0.497646 BFGS: 172 15:12:28 -215.473446 0.556140 BFGS: 173 15:12:29 -215.478924 0.615516 BFGS: 174 15:12:29 -215.487570 0.627101 BFGS: 175 15:12:29 -215.493472 0.629471 BFGS: 176 15:12:30 -215.508324 0.537119 BFGS: 177 15:12:30 -215.510944 0.516475 BFGS: 178 15:12:30 -215.528024 0.502983 BFGS: 179 15:12:31 -215.533918 0.482616 BFGS: 180 15:12:31 -215.528446 0.353336 BFGS: 181 15:12:32 -215.533715 0.392508 BFGS: 182 15:12:32 -215.542801 0.727485 BFGS: 183 15:12:33 -215.554331 0.315508 BFGS: 184 15:12:33 -215.559602 1.103620 BFGS: 185 15:12:34 -215.571783 1.238295 BFGS: 186 15:12:34 -215.574071 0.263257 BFGS: 187 15:12:34 -215.580084 0.359712 BFGS: 188 15:12:35 -215.590134 0.338122 BFGS: 189 15:12:35 -215.594277 0.812951 BFGS: 190 15:12:36 -215.600115 0.305150 BFGS: 191 15:12:36 -215.606490 0.648204 BFGS: 192 15:12:36 -215.612175 0.604809 BFGS: 193 15:12:37 -215.616392 0.423287 BFGS: 194 15:12:37 -215.620287 0.262836 BFGS: 195 15:12:37 -215.624151 0.418249 BFGS: 196 15:12:38 -215.631431 0.419915 BFGS: 197 15:12:38 -215.633492 0.398999 BFGS: 198 15:12:39 -215.638260 0.380434 BFGS: 199 15:12:39 -215.639902 0.378571 BFGS: 200 15:12:40 -215.649789 0.421849 BFGS: 201 15:12:40 -215.651680 0.406518 BFGS: 202 15:12:41 -215.659776 0.336302 BFGS: 203 15:12:41 -215.661896 0.328501 BFGS: 204 15:12:41 -215.661699 0.358418 BFGS: 205 15:12:42 -215.667630 0.177349 BFGS: 206 15:12:42 -215.674266 0.173921 BFGS: 207 15:12:43 -215.681335 0.232502 BFGS: 208 15:12:43 -215.684649 0.251905 BFGS: 209 15:12:44 -215.688564 0.241706 BFGS: 210 15:12:44 -215.694239 0.256284 BFGS: 211 15:12:44 -215.694687 0.292043 BFGS: 212 15:12:45 -215.699844 0.285309 BFGS: 213 15:12:45 -215.701225 0.377304 BFGS: 214 15:12:46 -215.705374 0.400948 BFGS: 215 15:12:46 -215.710817 0.418521 BFGS: 216 15:12:46 -215.714528 0.419927 BFGS: 217 15:12:47 -215.718661 0.420268 BFGS: 218 15:12:47 -215.720532 0.414903 BFGS: 219 15:12:47 -215.726804 0.437945 BFGS: 220 15:12:47 -215.725723 0.414948 BFGS: 221 15:12:48 -215.731450 0.374516 BFGS: 222 15:12:48 -215.733996 0.344239 BFGS: 223 15:12:49 -215.738874 0.271123 BFGS: 224 15:12:49 -215.741337 0.433032 BFGS: 225 15:12:49 -215.748902 0.352160 BFGS: 226 15:12:50 -215.748022 0.350711 BFGS: 227 15:12:50 -215.753330 0.269340 BFGS: 228 15:12:51 -215.755792 0.409677 BFGS: 229 15:12:51 -215.758465 0.439584 BFGS: 230 15:12:51 -215.762150 0.359591 BFGS: 231 15:12:51 -215.767861 0.569086 BFGS: 232 15:12:52 -215.769859 0.582617 BFGS: 233 15:12:52 -215.774449 0.583038 BFGS: 234 15:12:52 -215.776522 0.617669 BFGS: 235 15:12:53 -215.780264 0.620501 BFGS: 236 15:12:53 -215.784010 0.643206 BFGS: 237 15:12:54 -215.791978 0.633844 BFGS: 238 15:12:54 -215.793750 0.453129 BFGS: 239 15:12:54 -215.798360 0.615063 BFGS: 240 15:12:55 -215.802159 0.467492 BFGS: 241 15:12:55 -215.804259 0.499813 BFGS: 242 15:12:55 -215.813276 0.504955 BFGS: 243 15:12:56 -215.820069 0.631470 BFGS: 244 15:12:56 -215.817111 0.574488 BFGS: 245 15:12:56 -215.824554 0.573339 BFGS: 246 15:12:57 -215.826673 0.624593 BFGS: 247 15:12:57 -215.826542 0.656774 BFGS: 248 15:12:57 -215.834615 0.689860 BFGS: 249 15:12:57 -215.835939 0.724541 BFGS: 250 15:12:58 -215.841286 0.681805 BFGS: 251 15:12:58 -215.845098 0.793668 BFGS: 252 15:12:58 -215.848347 0.715864 BFGS: 253 15:12:58 -215.851372 0.756820 BFGS: 254 15:12:59 -215.855450 0.776009 BFGS: 255 15:12:59 -215.857689 0.756732 BFGS: 256 15:12:59 -215.860790 0.848346 BFGS: 257 15:13:00 -215.869585 0.739582 BFGS: 258 15:13:00 -215.872094 0.469334 BFGS: 259 15:13:00 -215.883717 0.538185 BFGS: 260 15:13:01 -215.886377 0.619395 BFGS: 261 15:13:01 -215.888073 0.347066 BFGS: 262 15:13:01 -215.897441 0.264211 BFGS: 263 15:13:01 -215.904947 0.381149 BFGS: 264 15:13:01 -215.910737 0.287385 BFGS: 265 15:13:02 -215.916022 0.621665 BFGS: 266 15:13:02 -215.925767 0.795055 BFGS: 267 15:13:02 -215.926646 0.689493 BFGS: 268 15:13:02 -215.935043 0.872522 BFGS: 269 15:13:03 -215.940877 0.939066 BFGS: 270 15:13:03 -215.946927 0.841253 BFGS: 271 15:13:03 -215.952746 0.834783 BFGS: 272 15:13:04 -216.010157 0.780506 BFGS: 273 15:13:04 -216.016393 0.712217 BFGS: 274 15:13:04 -216.025479 0.678812 BFGS: 275 15:13:04 -216.039792 0.633444 BFGS: 276 15:13:05 -216.037790 0.786923 BFGS: 277 15:13:05 -216.050683 0.824811 BFGS: 278 15:13:05 -216.062098 0.644487 BFGS: 279 15:13:05 -216.067368 0.601848 BFGS: 280 15:13:06 -216.077349 0.572012 BFGS: 281 15:13:06 -216.080554 0.423407 BFGS: 282 15:13:06 -216.090584 0.466347 BFGS: 283 15:13:07 -216.097225 0.351997 BFGS: 284 15:13:07 -216.103663 0.372119 BFGS: 285 15:13:07 -216.109106 0.338738 BFGS: 286 15:13:07 -216.114400 0.297021 BFGS: 287 15:13:08 -216.121169 0.412284 BFGS: 288 15:13:08 -216.126297 0.369743 BFGS: 289 15:13:08 -216.129303 0.376198 BFGS: 290 15:13:09 -216.129120 0.408445 BFGS: 291 15:13:09 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-216.230388 0.134379 BFGS: 9825 15:48:47 -216.231317 0.158968 BFGS: 9826 15:48:47 -216.231011 0.085307 BFGS: 9827 15:48:47 -216.228719 0.220919 BFGS: 9828 15:48:47 -216.230396 0.134448 BFGS: 9829 15:48:47 -216.231306 0.159013 BFGS: 9830 15:48:47 -216.231003 0.085353 BFGS: 9831 15:48:47 -216.228728 0.221003 BFGS: 9832 15:48:47 -216.230399 0.134441 BFGS: 9833 15:48:47 -216.231301 0.159036 BFGS: 9834 15:48:47 -216.231503 0.157292 BFGS: 9835 15:48:47 -216.228731 0.221009 BFGS: 9836 15:48:48 -216.230387 0.134377 BFGS: 9837 15:48:48 -216.231315 0.158972 BFGS: 9838 15:48:48 -216.231011 0.085311 BFGS: 9839 15:48:48 -216.226350 0.312625 BFGS: 9840 15:48:48 -216.226316 0.114667 BFGS: 9841 15:48:48 -216.231461 0.158000 BFGS: 9842 15:48:48 -216.231032 0.085183 BFGS: 9843 15:48:48 -216.230238 0.132791 BFGS: 9844 15:48:48 -216.230390 0.134367 BFGS: 9845 15:48:48 -216.231331 0.158825 BFGS: 9846 15:48:48 -216.231014 0.085284 BFGS: 9847 15:48:49 -216.228732 0.221092 BFGS: 9848 15:48:49 -216.230394 0.134382 BFGS: 9849 15:48:49 -216.229838 0.225384 BFGS: 9850 15:48:49 -216.231011 0.085288 BFGS: 9851 15:48:49 -216.230223 0.132593 BFGS: 9852 15:48:49 -216.230397 0.134426 BFGS: 9853 15:48:49 -216.231321 0.158905 BFGS: 9854 15:48:49 -216.231008 0.085317 BFGS: 9855 15:48:49 -216.228737 0.221113 BFGS: 9856 15:48:49 -216.230399 0.134401 BFGS: 9857 15:48:49 -216.231317 0.158937 BFGS: 9858 15:48:49 -216.231006 0.085334 BFGS: 9859 15:48:50 -216.230227 0.132662 BFGS: 9860 15:48:50 -216.226272 0.114954 BFGS: 9861 15:48:50 -216.231314 0.158948 BFGS: 9862 15:48:50 -216.231007 0.085329 BFGS: 9863 15:48:50 -216.228736 0.221094 BFGS: 9864 15:48:50 -216.230399 0.134399 BFGS: 9865 15:48:50 -216.231313 0.158960 BFGS: 9866 15:48:50 -216.231005 0.085347 BFGS: 9867 15:48:50 -216.230226 0.132686 BFGS: 9868 15:48:50 -216.226272 0.114955 BFGS: 9869 15:48:50 -216.229823 0.225488 BFGS: 9870 15:48:50 -216.231006 0.085323 BFGS: 9871 15:48:51 -216.228735 0.221090 BFGS: 9872 15:48:51 -216.230400 0.134394 BFGS: 9873 15:48:51 -216.231310 0.158982 BFGS: 9874 15:48:51 -216.231003 0.085351 BFGS: 9875 15:48:51 -216.228736 0.221084 BFGS: 9876 15:48:51 -216.226273 0.114941 BFGS: 9877 15:48:51 -216.231307 0.158994 BFGS: 9878 15:48:51 -216.231004 0.085345 BFGS: 9879 15:48:51 -216.228734 0.221056 BFGS: 9880 15:48:51 -216.226271 0.114948 BFGS: 9881 15:48:51 -216.231307 0.158993 BFGS: 9882 15:48:51 -216.231005 0.085343 BFGS: 9883 15:48:52 -216.230220 0.132891 BFGS: 9884 15:48:52 -216.230399 0.134450 BFGS: 9885 15:48:52 -216.231308 0.158996 BFGS: 9886 15:48:52 -216.231003 0.085362 BFGS: 9887 15:48:52 -216.228734 0.221066 BFGS: 9888 15:48:52 -216.226272 0.114951 BFGS: 9889 15:48:52 -216.231304 0.159012 BFGS: 9890 15:48:52 -216.231004 0.085354 BFGS: 9891 15:48:52 -216.228731 0.221043 BFGS: 9892 15:48:52 -216.230399 0.134405 BFGS: 9893 15:48:52 -216.229816 0.225590 BFGS: 9894 15:48:52 -216.231504 0.157163 BFGS: 9895 15:48:52 -216.230222 0.132718 BFGS: 9896 15:48:53 -216.230387 0.134396 BFGS: 9897 15:48:53 -216.231319 0.158952 BFGS: 9898 15:48:53 -216.231012 0.085304 BFGS: 9899 15:48:53 -216.228719 0.220945 BFGS: 9900 15:48:53 -216.230393 0.134422 BFGS: 9901 15:48:53 -216.231311 0.158994 BFGS: 9902 15:48:53 -216.231007 0.085336 BFGS: 9903 15:48:53 -216.228725 0.220995 BFGS: 9904 15:48:53 -216.230396 0.134439 BFGS: 9905 15:48:53 -216.231305 0.159019 BFGS: 9906 15:48:53 -216.231003 0.085357 BFGS: 9907 15:48:54 -216.228728 0.221022 BFGS: 9908 15:48:54 -216.230399 0.134426 BFGS: 9909 15:48:54 -216.231301 0.159039 BFGS: 9910 15:48:54 -216.231503 0.157280 BFGS: 9911 15:48:54 -216.228731 0.221021 BFGS: 9912 15:48:54 -216.230387 0.134375 BFGS: 9913 15:48:54 -216.231315 0.158974 BFGS: 9914 15:48:54 -216.231011 0.085311 BFGS: 9915 15:48:54 -216.228717 0.220921 BFGS: 9916 15:48:54 -216.230395 0.134442 BFGS: 9917 15:48:55 -216.229817 0.225598 BFGS: 9918 15:48:55 -216.231004 0.085335 BFGS: 9919 15:48:55 -216.228725 0.221005 BFGS: 9920 15:48:55 -216.230398 0.134443 BFGS: 9921 15:48:55 -216.231300 0.159042 BFGS: 9922 15:48:56 -216.231503 0.157236 BFGS: 9923 15:48:56 -216.228729 0.221006 BFGS: 9924 15:48:56 -216.230386 0.134369 BFGS: 9925 15:48:56 -216.231314 0.158980 BFGS: 9926 15:48:56 -216.231011 0.085308 BFGS: 9927 15:48:57 -216.226347 0.312635 BFGS: 9928 15:48:57 -216.226315 0.114668 BFGS: 9929 15:48:57 -216.231461 0.158012 BFGS: 9930 15:48:57 -216.231032 0.085182 BFGS: 9931 15:48:57 -216.230234 0.132759 BFGS: 9932 15:48:57 -216.230388 0.134354 BFGS: 9933 15:48:57 -216.231330 0.158833 BFGS: 9934 15:48:57 -216.231015 0.085281 BFGS: 9935 15:48:58 -216.228729 0.221087 BFGS: 9936 15:48:58 -216.230392 0.134373 BFGS: 9937 15:48:58 -216.231324 0.158882 BFGS: 9938 15:48:58 -216.231011 0.085301 BFGS: 9939 15:48:58 -216.230220 0.132610 BFGS: 9940 15:48:58 -216.230395 0.134421 BFGS: 9941 15:48:58 -216.229832 0.225365 BFGS: 9942 15:48:58 -216.231008 0.085304 BFGS: 9943 15:48:58 -216.228735 0.221123 BFGS: 9944 15:48:59 -216.230398 0.134401 BFGS: 9945 15:48:59 -216.231316 0.158945 BFGS: 9946 15:48:59 -216.231006 0.085330 BFGS: 9947 15:48:59 -216.230224 0.132651 BFGS: 9948 15:48:59 -216.226271 0.114954 BFGS: 9949 15:48:59 -216.231312 0.158956 BFGS: 9950 15:48:59 -216.231007 0.085327 BFGS: 9951 15:48:59 -216.228734 0.221096 BFGS: 9952 15:48:59 -216.230398 0.134398 BFGS: 9953 15:48:59 -216.231312 0.158970 BFGS: 9954 15:48:59 -216.231004 0.085346 BFGS: 9955 15:48:59 -216.228735 0.221099 BFGS: 9956 15:48:59 -216.226272 0.114940 BFGS: 9957 15:49:00 -216.229821 0.225501 BFGS: 9958 15:49:00 -216.231005 0.085323 BFGS: 9959 15:49:00 -216.230221 0.132636 BFGS: 9960 15:49:00 -216.230399 0.134423 BFGS: 9961 15:49:00 -216.231309 0.158988 BFGS: 9962 15:49:00 -216.231003 0.085352 BFGS: 9963 15:49:00 -216.228734 0.221093 BFGS: 9964 15:49:00 -216.226272 0.114944 BFGS: 9965 15:49:00 -216.231306 0.159005 BFGS: 9966 15:49:00 -216.231004 0.085346 BFGS: 9967 15:49:00 -216.228732 0.221065 BFGS: 9968 15:49:00 -216.226271 0.114949 BFGS: 9969 15:49:00 -216.231306 0.159004 BFGS: 9970 15:49:01 -216.231005 0.085343 BFGS: 9971 15:49:01 -216.228730 0.221045 BFGS: 9972 15:49:01 -216.230398 0.134414 BFGS: 9973 15:49:01 -216.231305 0.159011 BFGS: 9974 15:49:01 -216.231002 0.085361 BFGS: 9975 15:49:01 -216.230220 0.132740 BFGS: 9976 15:49:01 -216.226271 0.114959 BFGS: 9977 15:49:01 -216.231303 0.159018 BFGS: 9978 15:49:01 -216.231004 0.085354 BFGS: 9979 15:49:01 -216.228729 0.221053 BFGS: 9980 15:49:01 -216.230399 0.134403 BFGS: 9981 15:49:01 -216.231303 0.159027 BFGS: 9982 15:49:01 -216.231503 0.157140 BFGS: 9983 15:49:02 -216.228731 0.221045 BFGS: 9984 15:49:02 -216.230386 0.134368 BFGS: 9985 15:49:02 -216.231317 0.158963 BFGS: 9986 15:49:02 -216.231011 0.085308 BFGS: 9987 15:49:02 -216.228718 0.220942 BFGS: 9988 15:49:02 -216.230392 0.134422 BFGS: 9989 15:49:02 -216.231309 0.158998 BFGS: 9990 15:49:02 -216.231006 0.085338 BFGS: 9991 15:49:02 -216.228723 0.220994 BFGS: 9992 15:49:03 -216.230396 0.134440 BFGS: 9993 15:49:03 -216.229816 0.225593 BFGS: 9994 15:49:03 -216.231003 0.085342 BFGS: 9995 15:49:03 -216.230215 0.133512 BFGS: 9996 15:49:03 -216.230398 0.134455 BFGS: 9997 15:49:03 -216.231300 0.159043 BFGS: 9998 15:49:03 -216.231503 0.157250 BFGS: 9999 15:49:03 -216.228729 0.221035 BFGS: 10000 15:49:03 -216.230386 0.134371 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.15400136210175114 eV/Angstrom Maximum stress component: 0.0020830086360494543 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.57408958 0.70555223 0.08158484] [0.42591042 0.29444777 0.91841516] [0.08679555 0.77079192 0.52659138] [0.91320445 0.22920808 0.47340862] [0.50133622 0.8793681 0.92182616] [0.49866378 0.1206319 0.07817384] [0.42622327 0.48158249 0.40217853] [0.57377673 0.51841751 0.59782147] [0.83599637 0.08859778 0.08828803] [0.16400363 0.91140222 0.91171197] [0.14667572 0.63861915 0.97164663] [0.85332428 0.36138085 0.02835337] [0.81994199 0.81021555 0.24347658] [0.18005801 0.18978445 0.75652342] [0.19007279 0.68148507 0.1683773 ] [0.80992721 0.31851493 0.8316227 ] [0.62115239 0.39015335 0.33436271] [0.37884761 0.60984665 0.66563729] [0.38307511 0.42723802 0.16826776] [0.61692489 0.57276198 0.83173224] [0.84564325 0.0315293 0.86773697] [0.15435675 0.9684707 0.13226303] [0.94288075 0.80431016 0.46711863] [0.05711925 0.19568984 0.53288137] [0.7610871 0.01116209 0.02389644] [0.2389129 0.98883791 0.97610356] [0.26972391 0.76040118 0.39568672] [0.73027609 0.23959882 0.60431328] [0.21480401 0.63388857 0.07166634] [0.78519599 0.36611143 0.92833366] [0.08483393 0.7464519 0.70299339] [0.91516607 0.2535481 0.29700661] [0.56527831 0.48810612 0.32282163] [0.43472169 0.51189388 0.67717837] [0.54427829 0.52550682 0.14983076] [0.45572171 0.47449318 0.85016924] [0.70582046 0.83009255 0.1245187 ] [0.29417954 0.16990745 0.8754813 ] [0.46112838 0.73788941 0.9735315 ] [0.53887162 0.26211059 0.0264685 ] [0.28805805 0.61559621 0.43816652] [0.71194195 0.38440379 0.56183348] [0.95752616 0.79758999 0.27181493] [0.04247384 0.20241001 0.72818507] [0.79712386 0.82540606 0.54888796] [0.20287614 0.17459394 0.45111204] [0.94684337 0.77821371 0.79788635] [0.05315663 0.22178629 0.20211365] [0.21059669 0.68705924 0.76111126] [0.78940331 0.31294076 0.23888874] [0.3857037 0.89408349 0.25100719] [0.6142963 0.10591651 0.74899281]] cellpar = Cell([[7.060630171785168, -0.3119319210743351, 0.6678480095257603], [-3.071220512299121, 8.06446292555392, -0.07586679219971448], [1.3033461034162588, 2.8182003311329478, 8.02884439742257]]) forces = [[ 1.41539160e-02 -2.28272684e-02 -6.48313699e-02] [-1.41539160e-02 2.28272684e-02 6.48313699e-02] [-2.87302373e-05 5.36524630e-05 -9.97680840e-04] [ 2.87302373e-05 -5.36524630e-05 9.97680840e-04] [ 2.91971680e-03 -2.38229101e-03 3.27184399e-03] [-2.91971680e-03 2.38229101e-03 -3.27184399e-03] [ 5.33652997e-04 1.41134526e-04 -2.42208361e-04] [-5.33652997e-04 -1.41134526e-04 2.42208361e-04] [ 6.35319622e-05 5.48829110e-04 -3.34831541e-04] [-6.35319622e-05 -5.48829110e-04 3.34831541e-04] [-8.79327211e-05 8.86989373e-05 -2.94207530e-04] [ 8.79327211e-05 -8.86989373e-05 2.94207530e-04] [ 6.39642451e-03 8.55577616e-04 6.57053615e-03] [-6.39642451e-03 -8.55577616e-04 -6.57053615e-03] [ 4.86832893e-03 1.18265042e-02 5.45924056e-03] [-4.86832893e-03 -1.18265042e-02 -5.45924056e-03] [ 2.77754879e-02 1.91591679e-02 6.46692748e-02] [-2.77754879e-02 -1.91591679e-02 -6.46692748e-02] [-3.58041605e-02 -2.62736784e-02 -1.79930781e-04] [ 3.58041605e-02 2.62736784e-02 1.79930781e-04] [ 3.35890511e-04 5.06554211e-04 2.72765720e-04] [-3.35890511e-04 -5.06554211e-04 -2.72765720e-04] [-4.15877432e-03 7.21446825e-04 1.58818991e-03] [ 4.15877432e-03 -7.21446825e-04 -1.58818991e-03] [-7.44231427e-03 -6.52454254e-03 -8.16738206e-03] [ 7.44231427e-03 6.52454254e-03 8.16738206e-03] [ 7.88723893e-04 -1.36544547e-04 -9.62067548e-05] [-7.88723893e-04 1.36544547e-04 9.62067548e-05] [ 1.58737298e-02 3.08311274e-03 1.18071962e-03] [-1.58737298e-02 -3.08311274e-03 -1.18071962e-03] [ 4.90295189e-04 1.84911998e-04 9.02237343e-04] [-4.90295189e-04 -1.84911998e-04 -9.02237343e-04] [-4.15298221e-03 1.51146315e-02 -1.49535577e-02] [ 4.15298221e-03 -1.51146315e-02 1.49535577e-02] [-3.26471159e-02 9.82973943e-02 -4.24072728e-02] [ 3.26471159e-02 -9.82973943e-02 4.24072728e-02] [-1.54001362e-01 -4.12730308e-02 1.40633568e-02] [ 1.54001362e-01 4.12730308e-02 -1.40633568e-02] [ 8.20361801e-02 -6.95970735e-04 7.52284935e-02] [-8.20361801e-02 6.95970735e-04 -7.52284935e-02] [-4.12951035e-04 2.71245760e-02 1.26437237e-01] [ 4.12951035e-04 -2.71245760e-02 -1.26437237e-01] [ 1.05956915e-03 6.76178681e-05 -1.03125670e-03] [-1.05956915e-03 -6.76178681e-05 1.03125670e-03] [ 7.41988427e-03 6.33998251e-03 -4.17689514e-03] [-7.41988427e-03 -6.33998251e-03 4.17689514e-03] [-3.76250904e-02 -2.97749628e-02 4.29250200e-03] [ 3.76250904e-02 2.97749628e-02 -4.29250200e-03] [-5.08275922e-03 3.95952923e-03 3.33788495e-03] [ 5.08275922e-03 -3.95952923e-03 -3.33788495e-03] [ 1.07926327e-01 -6.03764474e-02 -4.44240086e-02] [-1.07926327e-01 6.03764474e-02 4.44240086e-02]] stress = [ 2.08300864e-03 1.60209601e-03 4.73146044e-04 1.08762286e-04 8.03505068e-04 -6.47146395e-05] energy per atom = -4.094056010365643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0