element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B7C7D6_aP44_2_2i_7i_7i_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2458', '1.5184147', '2.1996836', '84.0265', '83.2911', '76.651', '0.32682501', '0.21495054', '0.73895885', '0.31235387', '0.7254045', '0.72418624', '0.63594843', '0.58758582', '0.63070461', '0.64710674', '0.5820948', '0.78384372', '0.033486353', '0.8550161', '0.84377096', '0.99196618', '0.86885231', '0.64350784', '0.25001744', '0.75620793', '0.55134074', '0.25700892', '0.64749614', '0.98764036', '0.40701677', '0.81198777', '0.96251524', '0.17867919', '0.25443892', '0.84740743', '0.36600677', '0.71067946', '0.92585423', '0.16878936', '0.78164991', '0.63377007', '0.54836405', '0.61835841', '0.71134998', '0.56971221', '0.095522813', '0.73354784', '0.21674787', '0.77608159', '0.83156052', '0.2219342', '0.29641919', '0.63326621', '0.017919815', '0.39800555', '0.85130883', '0.21421155', '0.14714546', '0.9340849', '0.69047992', '0.055268947', '0.82363912', '0.3780188', '0.3359556', '0.55005816', '0.65671294', '0.031712886', '0.63752079', '0.97940723', '0.32506536', '0.62941476'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.32682501 0.21495054 0.73895885] [0.31235387 0.7254045 0.72418624] [0.63594843 0.58758582 0.63070461] [0.64710674 0.5820948 0.78384372] [0.03348635 0.8550161 0.84377096] [0.99196618 0.86885231 0.64350784] [0.25001744 0.75620793 0.55134074] [0.25700892 0.64749614 0.98764036] [0.40701677 0.81198777 0.96251524] [0.17867919 0.25443892 0.84740743] [0.36600677 0.71067946 0.92585423] [0.16878936 0.78164991 0.63377007] [0.54836405 0.61835841 0.71134998] [0.56971221 0.09552281 0.73354784] [0.21674787 0.77608159 0.83156052] [0.2219342 0.29641919 0.63326621] [0.01791981 0.39800555 0.85130883] [0.21421155 0.14714546 0.9340849 ] [0.69047992 0.05526895 0.82363912] [0.3780188 0.3359556 0.55005816] [0.65671294 0.03171289 0.63752079] [0.97940723 0.32506536 0.62941476]] spacegroup = 2 cell = [[5.2458, 0, 0], [1.8390438096326, 7.7500917385701, 0], [1.3480554632234, 0.91431813292489, 11.423554509428]] ========================================= Step Time Energy fmax BFGS: 0 22:13:01 -162.455772 16.662125 BFGS: 1 22:13:02 -169.395310 15.885935 BFGS: 2 22:13:02 -173.904151 7.391053 BFGS: 3 22:13:02 -179.405161 18.476809 BFGS: 4 22:13:02 -177.567700 19.895604 BFGS: 5 22:13:02 -179.382748 16.793902 BFGS: 6 22:13:03 -177.806608 17.226185 BFGS: 7 22:13:04 -179.774737 15.157033 BFGS: 8 22:13:05 -177.461263 15.412542 BFGS: 9 22:13:05 -180.287106 16.710068 BFGS: 10 22:13:06 -178.783148 21.726569 BFGS: 11 22:13:07 -180.918871 13.571034 BFGS: 12 22:13:08 -180.028649 14.248189 BFGS: 13 22:13:10 -181.484970 5.001549 BFGS: 14 22:13:11 -181.529408 7.480141 BFGS: 15 22:13:12 -181.948875 4.250245 BFGS: 16 22:13:12 -182.109255 2.972041 BFGS: 17 22:13:13 -182.208855 2.917555 BFGS: 18 22:13:14 -182.260332 3.934196 BFGS: 19 22:13:14 -182.384562 2.110062 BFGS: 20 22:13:15 -182.510344 4.893624 BFGS: 21 22:13:16 -182.618902 1.910987 BFGS: 22 22:13:16 -182.750296 2.099447 BFGS: 23 22:13:17 -182.920692 2.835345 BFGS: 24 22:13:18 -183.030805 3.850063 BFGS: 25 22:13:18 -183.227830 2.347061 BFGS: 26 22:13:19 -183.447800 2.055400 BFGS: 27 22:13:20 -183.595216 3.188046 BFGS: 28 22:13:21 -183.774998 5.045799 BFGS: 29 22:13:22 -183.852878 5.447921 BFGS: 30 22:13:22 -183.949647 6.036512 BFGS: 31 22:13:23 -184.068523 3.315929 BFGS: 32 22:13:24 -184.031304 7.681545 BFGS: 33 22:13:25 -184.260972 1.670005 BFGS: 34 22:13:26 -184.289445 2.250752 BFGS: 35 22:13:27 -184.362587 1.801726 BFGS: 36 22:13:28 -184.424732 1.164035 BFGS: 37 22:13:29 -184.490845 1.058751 BFGS: 38 22:13:29 -184.533023 0.923221 BFGS: 39 22:13:30 -184.559552 1.065109 BFGS: 40 22:13:31 -184.604746 1.000862 BFGS: 41 22:13:32 -184.661898 0.846815 BFGS: 42 22:13:33 -184.713745 0.737144 BFGS: 43 22:13:34 -184.759282 0.934064 BFGS: 44 22:13:34 -184.804645 1.192735 BFGS: 45 22:13:35 -184.855148 1.189315 BFGS: 46 22:13:36 -184.899456 0.889777 BFGS: 47 22:13:36 -184.939176 0.776665 BFGS: 48 22:13:37 -184.974441 0.537284 BFGS: 49 22:13:38 -184.995811 0.568893 BFGS: 50 22:13:39 -185.018912 0.498521 BFGS: 51 22:13:40 -185.043584 0.530968 BFGS: 52 22:13:41 -185.059636 0.365206 BFGS: 53 22:13:42 -185.082792 0.369231 BFGS: 54 22:13:42 -185.096771 0.556059 BFGS: 55 22:13:43 -185.115578 0.455088 BFGS: 56 22:13:43 -185.136890 0.417904 BFGS: 57 22:13:44 -185.153006 0.596312 BFGS: 58 22:13:45 -185.157320 0.476037 BFGS: 59 22:13:46 -185.173230 0.587344 BFGS: 60 22:13:46 -185.183730 0.498348 BFGS: 61 22:13:47 -185.203224 0.625390 BFGS: 62 22:13:48 -185.220699 0.412101 BFGS: 63 22:13:49 -185.235442 0.468849 BFGS: 64 22:13:50 -185.251780 0.429201 BFGS: 65 22:13:50 -185.273742 0.609160 BFGS: 66 22:13:50 -185.293386 0.612611 BFGS: 67 22:13:51 -185.314132 0.589179 BFGS: 68 22:13:51 -185.373621 0.602973 BFGS: 69 22:13:51 -185.393004 0.648885 BFGS: 70 22:13:52 -185.417484 0.291725 BFGS: 71 22:13:53 -185.437169 0.507306 BFGS: 72 22:13:54 -185.462036 0.365865 BFGS: 73 22:13:55 -185.477054 0.438267 BFGS: 74 22:13:56 -185.534833 0.464114 BFGS: 75 22:13:57 -185.551069 0.570451 BFGS: 76 22:13:57 -185.569303 0.605936 BFGS: 77 22:13:58 -185.589062 0.614267 BFGS: 78 22:13:59 -185.611012 0.632869 BFGS: 79 22:14:00 -185.634041 0.586411 BFGS: 80 22:14:01 -185.654967 0.606124 BFGS: 81 22:14:02 -185.672600 0.570035 BFGS: 82 22:14:03 -185.686192 0.573622 BFGS: 83 22:14:04 -185.701075 0.487899 BFGS: 84 22:14:04 -185.717116 0.519731 BFGS: 85 22:14:05 -185.729080 0.526590 BFGS: 86 22:14:06 -185.740283 0.516818 BFGS: 87 22:14:07 -185.754483 0.404864 BFGS: 88 22:14:08 -185.766561 0.440459 BFGS: 89 22:14:09 -185.775421 0.477200 BFGS: 90 22:14:10 -185.789076 0.483769 BFGS: 91 22:14:11 -185.799238 0.416994 BFGS: 92 22:14:11 -185.809772 0.342469 BFGS: 93 22:14:12 -185.818143 0.359097 BFGS: 94 22:14:13 -185.831130 0.302246 BFGS: 95 22:14:14 -185.840814 0.324458 BFGS: 96 22:14:15 -185.846150 0.331330 BFGS: 97 22:14:16 -185.854522 0.367547 BFGS: 98 22:14:17 -185.865892 0.380938 BFGS: 99 22:14:17 -185.875400 0.435781 BFGS: 100 22:14:18 -185.884370 0.463582 BFGS: 101 22:14:19 -185.894743 0.511722 BFGS: 102 22:14:20 -185.905544 0.533812 BFGS: 103 22:14:20 -185.913775 0.605469 BFGS: 104 22:14:21 -185.965918 0.663351 BFGS: 105 22:14:22 -185.977399 0.435333 BFGS: 106 22:14:23 -185.987356 0.469273 BFGS: 107 22:14:24 -186.001966 0.485278 BFGS: 108 22:14:24 -186.014924 0.611424 BFGS: 109 22:14:25 -186.030297 0.646204 BFGS: 110 22:14:25 -186.042588 0.629245 BFGS: 111 22:14:26 -186.055729 0.589363 BFGS: 112 22:14:27 -186.065855 0.513052 BFGS: 113 22:14:28 -186.076932 0.466311 BFGS: 114 22:14:29 -186.092333 0.383569 BFGS: 115 22:14:30 -186.105394 0.334303 BFGS: 116 22:14:30 -186.118144 0.311908 BFGS: 117 22:14:31 -186.127036 0.303740 BFGS: 118 22:14:32 -186.137297 0.300042 BFGS: 119 22:14:33 -186.145573 0.291996 BFGS: 120 22:14:34 -186.153801 0.286133 BFGS: 121 22:14:34 -186.162823 0.278159 BFGS: 122 22:14:36 -186.170680 0.272506 BFGS: 123 22:14:37 -186.178463 0.266150 BFGS: 124 22:14:38 -186.186149 0.259677 BFGS: 125 22:14:39 -186.191751 0.252612 BFGS: 126 22:14:40 -186.199286 0.250203 BFGS: 127 22:14:40 -186.206335 0.246317 BFGS: 128 22:14:41 -186.213838 0.242779 BFGS: 129 22:14:42 -186.220925 0.251796 BFGS: 130 22:14:43 -186.232856 0.286495 BFGS: 131 22:14:44 -186.242930 0.317539 BFGS: 132 22:14:45 -186.253721 0.341032 BFGS: 133 22:14:45 -186.263291 0.328170 BFGS: 134 22:14:46 -186.281451 1.489679 BFGS: 135 22:14:47 -186.272090 0.956221 BFGS: 136 22:14:48 -186.284243 0.452416 BFGS: 137 22:14:48 -186.301967 1.052982 BFGS: 138 22:14:49 -186.328320 1.021786 BFGS: 139 22:14:50 -186.346043 0.668385 BFGS: 140 22:14:51 -186.358594 0.389512 BFGS: 141 22:14:51 -186.370949 0.297160 BFGS: 142 22:14:52 -186.383570 0.301119 BFGS: 143 22:14:53 -186.393686 0.409660 BFGS: 144 22:14:54 -186.396312 0.440275 BFGS: 145 22:14:55 -186.406220 0.469009 BFGS: 146 22:14:55 -186.410974 0.433966 BFGS: 147 22:14:56 -186.420332 0.388782 BFGS: 148 22:14:57 -186.427304 0.590869 BFGS: 149 22:14:58 -186.434666 0.631738 BFGS: 150 22:14:58 -186.442481 0.535405 BFGS: 151 22:14:59 -186.447873 0.458494 BFGS: 152 22:14:59 -186.455484 0.342501 BFGS: 153 22:15:00 -186.464952 0.309804 BFGS: 154 22:15:01 -186.470894 0.243151 BFGS: 155 22:15:02 -186.478224 0.273650 BFGS: 156 22:15:03 -186.480708 0.621355 BFGS: 157 22:15:04 -186.487518 0.609786 BFGS: 158 22:15:04 -186.497054 0.568493 BFGS: 159 22:15:05 -186.505302 0.262966 BFGS: 160 22:15:06 -186.515491 0.258747 BFGS: 161 22:15:07 -186.521210 0.220340 BFGS: 162 22:15:07 -186.528695 0.286519 BFGS: 163 22:15:07 -186.537115 0.356594 BFGS: 164 22:15:08 -186.543594 0.392730 BFGS: 165 22:15:09 -186.553176 0.391033 BFGS: 166 22:15:09 -186.560133 0.380750 BFGS: 167 22:15:10 -186.565747 0.351908 BFGS: 168 22:15:11 -186.571296 0.319986 BFGS: 169 22:15:12 -186.577312 0.279123 BFGS: 170 22:15:12 -186.584776 0.247199 BFGS: 171 22:15:13 -186.596290 0.229220 BFGS: 172 22:15:14 -186.593420 0.228606 BFGS: 173 22:15:15 -186.598664 0.208390 BFGS: 174 22:15:15 -186.603956 0.201151 BFGS: 175 22:15:16 -186.613846 0.254384 BFGS: 176 22:15:17 -186.619698 0.301581 BFGS: 177 22:15:18 -186.627180 0.327223 BFGS: 178 22:15:18 -186.637695 0.348248 BFGS: 179 22:15:20 -186.646886 0.356931 BFGS: 180 22:15:21 -186.653937 0.352337 BFGS: 181 22:15:22 -186.667245 0.340282 BFGS: 182 22:15:22 -186.673863 0.363689 BFGS: 183 22:15:23 -186.684882 0.399299 BFGS: 184 22:15:24 -186.698194 0.610868 BFGS: 185 22:15:25 -186.711109 0.406754 BFGS: 186 22:15:26 -186.723849 0.587961 BFGS: 187 22:15:26 -186.739547 0.486068 BFGS: 188 22:15:27 -186.766159 0.553676 BFGS: 189 22:15:28 -186.807451 0.709897 BFGS: 190 22:15:29 -186.830172 0.597394 BFGS: 191 22:15:29 -186.855284 0.768827 BFGS: 192 22:15:30 -186.875039 0.509170 BFGS: 193 22:15:31 -186.903352 0.548744 BFGS: 194 22:15:31 -186.920742 0.538643 BFGS: 195 22:15:32 -186.939836 0.540358 BFGS: 196 22:15:33 -186.956370 0.515947 BFGS: 197 22:15:34 -186.973577 0.703406 BFGS: 198 22:15:35 -186.983608 0.396547 BFGS: 199 22:15:35 -186.995456 0.442215 BFGS: 200 22:15:36 -187.007293 0.331058 BFGS: 201 22:15:37 -187.017880 0.298425 BFGS: 202 22:15:38 -187.034756 0.286156 BFGS: 203 22:15:39 -187.048549 0.365857 BFGS: 204 22:15:40 -187.059108 0.479775 BFGS: 205 22:15:42 -187.069326 0.588647 BFGS: 206 22:15:42 -187.078828 0.669392 BFGS: 207 22:15:43 -187.086733 0.727833 BFGS: 208 22:15:44 -187.094037 0.756203 BFGS: 209 22:15:45 -187.099390 0.757327 BFGS: 210 22:15:45 -187.107349 0.722248 BFGS: 211 22:15:46 -187.111389 0.577876 BFGS: 212 22:15:47 -187.122454 0.430387 BFGS: 213 22:15:48 -187.130121 0.348329 BFGS: 214 22:15:48 -187.136371 0.319048 BFGS: 215 22:15:49 -187.144661 0.311206 BFGS: 216 22:15:50 -187.152948 0.392543 BFGS: 217 22:15:51 -187.163747 0.624957 BFGS: 218 22:15:51 -187.170437 0.318634 BFGS: 219 22:15:52 -187.170720 0.251588 BFGS: 220 22:15:53 -187.174083 0.238044 BFGS: 221 22:15:54 -187.179669 0.204970 BFGS: 222 22:15:55 -187.178527 0.369713 BFGS: 223 22:15:56 -187.182749 0.421802 BFGS: 224 22:15:56 -187.189604 0.237338 BFGS: 225 22:15:57 -187.191706 0.252273 BFGS: 226 22:15:57 -187.194272 0.272944 BFGS: 227 22:15:58 -187.192999 0.262239 BFGS: 228 22:15:59 -187.196270 0.235499 BFGS: 229 22:16:00 -187.200055 0.226949 BFGS: 230 22:16:01 -187.201636 0.204213 BFGS: 231 22:16:02 -187.208222 0.238766 BFGS: 232 22:16:03 -187.211574 0.248403 BFGS: 233 22:16:03 -187.213401 0.256900 BFGS: 234 22:16:04 -187.216023 0.271947 BFGS: 235 22:16:05 -187.220031 0.251826 BFGS: 236 22:16:06 -187.224223 0.232007 BFGS: 237 22:16:07 -187.226214 0.378065 BFGS: 238 22:16:08 -187.230114 0.255599 BFGS: 239 22:16:08 -187.230108 0.183859 BFGS: 240 22:16:09 -187.232021 0.137258 BFGS: 241 22:16:10 -187.233221 0.172110 BFGS: 242 22:16:11 -187.234578 0.185071 BFGS: 243 22:16:12 -187.239842 0.218475 BFGS: 244 22:16:13 -187.241224 0.233638 BFGS: 245 22:16:13 -187.243392 0.237844 BFGS: 246 22:16:15 -187.247254 0.215364 BFGS: 247 22:16:16 -187.248723 0.236128 BFGS: 248 22:16:17 -187.250226 0.226923 BFGS: 249 22:16:18 -187.249385 0.392879 BFGS: 250 22:16:18 -187.255856 0.283890 BFGS: 251 22:16:19 -187.253509 0.278349 BFGS: 252 22:16:20 -187.255482 0.237328 BFGS: 253 22:16:21 -187.254280 0.359649 BFGS: 254 22:16:21 -187.255116 0.363889 BFGS: 255 22:16:22 -187.264930 0.283716 BFGS: 256 22:16:22 -187.260710 0.254727 BFGS: 257 22:16:23 -187.266679 0.198809 BFGS: 258 22:16:24 -187.270649 0.235649 BFGS: 259 22:16:24 -187.268795 0.218705 BFGS: 260 22:16:25 -187.268376 0.169762 BFGS: 261 22:16:26 -187.270847 0.196364 BFGS: 262 22:16:27 -187.268746 0.192604 BFGS: 263 22:16:28 -187.265825 0.279564 BFGS: 264 22:16:29 -187.261034 0.753390 BFGS: 265 22:16:29 -187.269735 0.166232 BFGS: 266 22:16:30 -187.270718 0.201084 BFGS: 267 22:16:31 -187.271449 0.196424 BFGS: 268 22:16:32 -187.272640 0.189984 BFGS: 269 22:16:33 -187.274024 0.159302 BFGS: 270 22:16:34 -187.269567 0.239653 BFGS: 271 22:16:35 -187.277979 0.190814 BFGS: 272 22:16:35 -187.279952 0.178664 BFGS: 273 22:16:37 -187.278760 0.177816 BFGS: 274 22:16:38 -187.277756 0.185636 BFGS: 275 22:16:38 -187.279881 0.134952 BFGS: 276 22:16:40 -187.279297 0.268883 BFGS: 277 22:16:40 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-187.342210 0.390255 BFGS: 8692 23:49:10 -187.344473 0.176021 BFGS: 8693 23:49:10 -187.344598 0.174609 BFGS: 8694 23:49:11 -187.341981 0.389990 BFGS: 8695 23:49:11 -187.344719 0.173399 BFGS: 8696 23:49:12 -187.344797 0.172242 BFGS: 8697 23:49:13 -187.341607 0.388746 BFGS: 8698 23:49:13 -187.342026 0.390111 BFGS: 8699 23:49:14 -187.344574 0.174929 BFGS: 8700 23:49:15 -187.344695 0.173662 BFGS: 8701 23:49:15 -187.341801 0.389497 BFGS: 8702 23:49:16 -187.342211 0.390250 BFGS: 8703 23:49:17 -187.344472 0.176007 BFGS: 8704 23:49:17 -187.344598 0.174602 BFGS: 8705 23:49:18 -187.341982 0.389976 BFGS: 8706 23:49:18 -187.344719 0.173400 BFGS: 8707 23:49:19 -187.344797 0.172255 BFGS: 8708 23:49:19 -187.341608 0.388718 BFGS: 8709 23:49:20 -187.342027 0.390101 BFGS: 8710 23:49:20 -187.344573 0.174922 BFGS: 8711 23:49:21 -187.344695 0.173662 BFGS: 8712 23:49:22 -187.341801 0.389479 BFGS: 8713 23:49:23 -187.342211 0.390243 BFGS: 8714 23:49:23 -187.344472 0.175993 BFGS: 8715 23:49:24 -187.344598 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9835 23:57:16 -187.341800 0.389485 BFGS: 9836 23:57:16 -187.342188 0.390283 BFGS: 9837 23:57:16 -187.344505 0.175924 BFGS: 9838 23:57:17 -187.344626 0.174473 BFGS: 9839 23:57:17 -187.341970 0.389970 BFGS: 9840 23:57:17 -187.344744 0.173180 BFGS: 9841 23:57:18 -187.342215 0.390247 BFGS: 9842 23:57:18 -187.344772 0.172791 BFGS: 9843 23:57:18 -187.344790 0.172476 BFGS: 9844 23:57:19 -187.341666 0.389079 BFGS: 9845 23:57:19 -187.342060 0.390215 BFGS: 9846 23:57:19 -187.344576 0.175130 BFGS: 9847 23:57:20 -187.344695 0.173757 BFGS: 9848 23:57:20 -187.341842 0.389693 BFGS: 9849 23:57:20 -187.342093 0.122342 BFGS: 9850 23:57:21 -187.342094 0.390209 BFGS: 9851 23:57:21 -187.342180 0.390266 BFGS: 9852 23:57:21 -187.344510 0.175923 BFGS: 9853 23:57:21 -187.344630 0.174446 BFGS: 9854 23:57:22 -187.341963 0.389981 BFGS: 9855 23:57:22 -187.344748 0.173130 BFGS: 9856 23:57:23 -187.342208 0.390273 BFGS: 9857 23:57:23 -187.344776 0.172744 BFGS: 9858 23:57:23 -187.344794 0.172411 BFGS: 9859 23:57:24 -187.341660 0.389031 BFGS: 9860 23:57:24 -187.342053 0.390201 BFGS: 9861 23:57:24 -187.344580 0.175084 BFGS: 9862 23:57:25 -187.344699 0.173716 BFGS: 9863 23:57:25 -187.341836 0.389670 BFGS: 9864 23:57:25 -187.344952 0.121929 BFGS: 9865 23:57:26 -187.344487 0.175898 BFGS: 9866 23:57:26 -187.344638 0.174187 BFGS: 9867 23:57:27 -187.341949 0.389961 BFGS: 9868 23:57:27 -187.344756 0.172942 BFGS: 9869 23:57:27 -187.342194 0.390335 BFGS: 9870 23:57:28 -187.344784 0.172543 BFGS: 9871 23:57:28 -187.344802 0.172136 BFGS: 9872 23:57:29 -187.341646 0.388910 BFGS: 9873 23:57:29 -187.342040 0.390198 BFGS: 9874 23:57:29 -187.344588 0.174874 BFGS: 9875 23:57:30 -187.344707 0.173553 BFGS: 9876 23:57:30 -187.341822 0.389600 BFGS: 9877 23:57:31 -187.342208 0.390312 BFGS: 9878 23:57:31 -187.344494 0.176016 BFGS: 9879 23:57:31 -187.344616 0.174534 BFGS: 9880 23:57:32 -187.341989 0.390041 BFGS: 9881 23:57:32 -187.344734 0.173257 BFGS: 9882 23:57:32 -187.342090 0.122397 BFGS: 9883 23:57:33 -187.341630 0.388599 BFGS: 9884 23:57:33 -187.342026 0.390066 BFGS: 9885 23:57:33 -187.344596 0.174762 BFGS: 9886 23:57:34 -187.344714 0.173499 BFGS: 9887 23:57:34 -187.341809 0.389449 BFGS: 9888 23:57:34 -187.342195 0.390272 BFGS: 9889 23:57:35 -187.344502 0.175886 BFGS: 9890 23:57:35 -187.344623 0.174463 BFGS: 9891 23:57:36 -187.341977 0.389948 BFGS: 9892 23:57:36 -187.344741 0.173204 BFGS: 9893 23:57:36 -187.342097 0.122212 BFGS: 9894 23:57:37 -187.341618 0.388447 BFGS: 9895 23:57:37 -187.342015 0.389990 BFGS: 9896 23:57:38 -187.344602 0.174688 BFGS: 9897 23:57:38 -187.344721 0.173447 BFGS: 9898 23:57:39 -187.341797 0.389341 BFGS: 9899 23:57:39 -187.342184 0.390243 BFGS: 9900 23:57:40 -187.344508 0.175804 BFGS: 9901 23:57:40 -187.344629 0.174400 BFGS: 9902 23:57:40 -187.341967 0.389863 BFGS: 9903 23:57:41 -187.344747 0.173152 BFGS: 9904 23:57:41 -187.342211 0.390223 BFGS: 9905 23:57:42 -187.344775 0.172783 BFGS: 9906 23:57:42 -187.344793 0.172466 BFGS: 9907 23:57:42 -187.341664 0.388925 BFGS: 9908 23:57:43 -187.342056 0.390141 BFGS: 9909 23:57:43 -187.344580 0.175043 BFGS: 9910 23:57:44 -187.344699 0.173714 BFGS: 9911 23:57:44 -187.341839 0.389578 BFGS: 9912 23:57:44 -187.342096 0.122265 BFGS: 9913 23:57:45 -187.342090 0.390149 BFGS: 9914 23:57:45 -187.342176 0.390227 BFGS: 9915 23:57:46 -187.344514 0.175798 BFGS: 9916 23:57:46 -187.344634 0.174374 BFGS: 9917 23:57:46 -187.341959 0.389890 BFGS: 9918 23:57:47 -187.344752 0.173096 BFGS: 9919 23:57:47 -187.342203 0.390245 BFGS: 9920 23:57:47 -187.344780 0.172707 BFGS: 9921 23:57:48 -187.344797 0.172357 BFGS: 9922 23:57:48 -187.341657 0.388926 BFGS: 9923 23:57:48 -187.342048 0.390142 BFGS: 9924 23:57:49 -187.344584 0.175001 BFGS: 9925 23:57:49 -187.344703 0.173669 BFGS: 9926 23:57:50 -187.341832 0.389575 BFGS: 9927 23:57:50 -187.342215 0.390233 BFGS: 9928 23:57:51 -187.344491 0.176055 BFGS: 9929 23:57:51 -187.344614 0.174591 BFGS: 9930 23:57:51 -187.341996 0.390003 BFGS: 9931 23:57:52 -187.344732 0.173334 BFGS: 9932 23:57:52 -187.342088 0.122452 BFGS: 9933 23:57:53 -187.341637 0.388599 BFGS: 9934 23:57:53 -187.342032 0.390038 BFGS: 9935 23:57:53 -187.344594 0.174833 BFGS: 9936 23:57:54 -187.344712 0.173568 BFGS: 9937 23:57:54 -187.341815 0.389444 BFGS: 9938 23:57:54 -187.342199 0.390236 BFGS: 9939 23:57:55 -187.344500 0.175954 BFGS: 9940 23:57:56 -187.344621 0.174520 BFGS: 9941 23:57:56 -187.341982 0.389927 BFGS: 9942 23:57:56 -187.344740 0.173261 BFGS: 9943 23:57:57 -187.342095 0.122316 BFGS: 9944 23:57:57 -187.341624 0.388466 BFGS: 9945 23:57:58 -187.342019 0.389978 BFGS: 9946 23:57:58 -187.344601 0.174738 BFGS: 9947 23:57:58 -187.344720 0.173493 BFGS: 9948 23:57:59 -187.341802 0.389349 BFGS: 9949 23:57:59 -187.342187 0.390222 BFGS: 9950 23:58:00 -187.344508 0.175844 BFGS: 9951 23:58:00 -187.344628 0.174441 BFGS: 9952 23:58:01 -187.341970 0.389867 BFGS: 9953 23:58:01 -187.344746 0.173190 BFGS: 9954 23:58:02 -187.342213 0.390204 BFGS: 9955 23:58:02 -187.344774 0.172805 BFGS: 9956 23:58:03 -187.344792 0.172489 BFGS: 9957 23:58:03 -187.341668 0.388971 BFGS: 9958 23:58:03 -187.342058 0.390152 BFGS: 9959 23:58:03 -187.344579 0.175093 BFGS: 9960 23:58:04 -187.344698 0.173748 BFGS: 9961 23:58:04 -187.341842 0.389607 BFGS: 9962 23:58:05 -187.342095 0.122313 BFGS: 9963 23:58:05 -187.342091 0.390156 BFGS: 9964 23:58:05 -187.342177 0.390225 BFGS: 9965 23:58:05 -187.344514 0.175845 BFGS: 9966 23:58:06 -187.344634 0.174410 BFGS: 9967 23:58:06 -187.341961 0.389913 BFGS: 9968 23:58:06 -187.344752 0.173118 BFGS: 9969 23:58:07 -187.342204 0.390241 BFGS: 9970 23:58:07 -187.344780 0.172728 BFGS: 9971 23:58:07 -187.344797 0.172378 BFGS: 9972 23:58:08 -187.341659 0.388950 BFGS: 9973 23:58:08 -187.342050 0.390155 BFGS: 9974 23:58:08 -187.344585 0.175040 BFGS: 9975 23:58:08 -187.344704 0.173692 BFGS: 9976 23:58:09 -187.341833 0.389608 BFGS: 9977 23:58:09 -187.342215 0.390232 BFGS: 9978 23:58:09 -187.344492 0.176103 BFGS: 9979 23:58:09 -187.344614 0.174623 BFGS: 9980 23:58:10 -187.341997 0.390024 BFGS: 9981 23:58:10 -187.344733 0.173346 BFGS: 9982 23:58:11 -187.342088 0.122461 BFGS: 9983 23:58:11 -187.341639 0.388661 BFGS: 9984 23:58:11 -187.342032 0.390054 BFGS: 9985 23:58:12 -187.344595 0.174860 BFGS: 9986 23:58:12 -187.344713 0.173580 BFGS: 9987 23:58:13 -187.341816 0.389478 BFGS: 9988 23:58:13 -187.342199 0.390242 BFGS: 9989 23:58:14 -187.344502 0.175996 BFGS: 9990 23:58:14 -187.344622 0.174544 BFGS: 9991 23:58:14 -187.341982 0.389955 BFGS: 9992 23:58:15 -187.344741 0.173264 BFGS: 9993 23:58:15 -187.342096 0.122319 BFGS: 9994 23:58:15 -187.341624 0.388521 BFGS: 9995 23:58:16 -187.342018 0.389996 BFGS: 9996 23:58:16 -187.344602 0.174757 BFGS: 9997 23:58:17 -187.344721 0.173498 BFGS: 9998 23:58:17 -187.341802 0.389381 BFGS: 9999 23:58:18 -187.342186 0.390227 BFGS: 10000 23:58:18 -187.344509 0.175873 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.15082815165859886 eV/Angstrom Maximum stress component: 0.0023298729151981354 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', '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 = [[0.31592505 0.21272569 0.74081893] [0.68407495 0.78727431 0.25918107] [0.29367376 0.71357011 0.70990565] [0.70632624 0.28642989 0.29009435] [0.65064626 0.61666172 0.61227088] [0.34935374 0.38333828 0.38772912] [0.63536531 0.53807625 0.78089062] [0.36463469 0.46192375 0.21910938] [0.91663292 0.85701443 0.82091094] [0.08336708 0.14298557 0.17908906] [0.93887148 0.89229086 0.64125957] [0.06112852 0.10770914 0.35874043] [0.28655425 0.80750594 0.53047951] [0.71344575 0.19249406 0.46952049] [0.18384367 0.64450551 0.0016478 ] [0.81615633 0.35549449 0.9983522 ] [0.35404052 0.86286551 0.95958653] [0.64595948 0.13713449 0.04041347] [0.14741857 0.25887084 0.8551293 ] [0.85258143 0.74112916 0.1448707 ] [0.30030761 0.72186749 0.93746441] [0.69969239 0.27813251 0.06253559] [0.18278793 0.81066397 0.613933 ] [0.81721207 0.18933603 0.386067 ] [0.55341257 0.61303482 0.70344955] [0.44658743 0.38696518 0.29655045] [0.5633587 0.08375159 0.73931774] [0.4366413 0.91624841 0.26068226] [0.13763697 0.72120566 0.81388201] [0.86236303 0.27879434 0.18611799] [0.22249857 0.30126048 0.61966635] [0.77750143 0.69873952 0.38033365] [0.9143602 0.37822966 0.85963128] [0.0856398 0.62177034 0.14036872] [0.24471725 0.17114568 0.95281023] [0.75528275 0.82885432 0.04718977] [0.66195924 0.99593816 0.84270792] [0.33804076 0.00406184 0.15729208] [0.39059133 0.29663066 0.5294081 ] [0.60940867 0.70336934 0.4705919 ] [0.69411306 0.04582579 0.62833905] [0.30588694 0.95417421 0.37166095] [0.97407917 0.38176607 0.61219466] [0.02592083 0.61823393 0.38780534]] cellpar = Cell([[4.961767889489788, -0.3080786517863915, -0.8247227354890957], [1.3969093387606277, 6.648864651566328, -0.9055765891827516], [0.8174208224050514, -0.6054042319329314, 10.368630743233354]]) forces = [[ 2.79401677e-04 8.13508259e-04 1.35982724e-03] [-2.79401677e-04 -8.13508259e-04 -1.35982724e-03] [ 4.74659776e-03 5.42080560e-03 1.17802162e-02] [-4.74659776e-03 -5.42080560e-03 -1.17802162e-02] [-4.41723038e-03 1.89382119e-03 3.49170093e-03] [ 4.41723038e-03 -1.89382119e-03 -3.49170093e-03] [-4.44182159e-03 3.83347761e-03 -1.92961744e-03] [ 4.44182159e-03 -3.83347761e-03 1.92961744e-03] [ 3.30840187e-04 -4.37839347e-04 -4.83040924e-05] [-3.30840187e-04 4.37839347e-04 4.83040924e-05] [ 1.03030742e-03 -9.48012725e-04 6.66078687e-04] [-1.03030742e-03 9.48012725e-04 -6.66078687e-04] [ 3.36976103e-04 -3.07022216e-03 7.79182126e-03] [-3.36976103e-04 3.07022216e-03 -7.79182126e-03] [-5.05397961e-04 -3.24417746e-04 9.25355353e-04] [ 5.05397961e-04 3.24417746e-04 -9.25355353e-04] [ 1.32857400e-04 4.26592193e-04 7.26609893e-05] [-1.32857400e-04 -4.26592193e-04 -7.26609893e-05] [-3.37699051e-04 1.02424728e-03 -1.54926820e-03] [ 3.37699051e-04 -1.02424728e-03 1.54926820e-03] [ 4.48313998e-02 1.01615863e-02 -1.32118449e-02] [-4.48313998e-02 -1.01615863e-02 1.32118449e-02] [ 5.48674537e-02 -9.72415266e-02 1.11482430e-01] [-5.48674537e-02 9.72415266e-02 -1.11482430e-01] [-1.42706772e-01 9.24715224e-02 2.38211358e-02] [ 1.42706772e-01 -9.24715224e-02 -2.38211358e-02] [-6.67578354e-04 3.44837893e-04 2.15174093e-04] [ 6.67578354e-04 -3.44837893e-04 -2.15174093e-04] [ 8.24127332e-02 -3.44508516e-03 -1.50828152e-01] [-8.24127332e-02 3.44508516e-03 1.50828152e-01] [-3.04458279e-04 3.51160731e-04 6.66769899e-04] [ 3.04458279e-04 -3.51160731e-04 -6.66769899e-04] [ 1.07379630e-03 -1.32721238e-03 1.87684532e-04] [-1.07379630e-03 1.32721238e-03 -1.87684532e-04] [ 4.55999420e-02 9.35319227e-03 1.24393924e-02] [-4.55999420e-02 -9.35319227e-03 -1.24393924e-02] [ 4.04048254e-02 2.89546137e-02 1.37608337e-02] [-4.04048254e-02 -2.89546137e-02 -1.37608337e-02] [ 9.99763867e-04 7.10349547e-04 -1.30947615e-03] [-9.99763867e-04 -7.10349547e-04 1.30947615e-03] [ 1.56180671e-04 -2.66525023e-04 8.79321175e-05] [-1.56180671e-04 2.66525023e-04 -8.79321175e-05] [-4.26558356e-02 -4.17066874e-02 -1.80428705e-02] [ 4.26558356e-02 4.17066874e-02 1.80428705e-02]] stress = [ 0.00122291 0.00023619 0.00232987 -0.00054696 -0.00042798 -0.001623 ] energy per atom = -4.191439256651855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0