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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:11:30 -162.455772 16.662125 BFGS: 1 16:11:31 -169.395310 15.885935 BFGS: 2 16:11:31 -173.904151 7.391053 BFGS: 3 16:11:32 -179.405161 18.476809 BFGS: 4 16:11:33 -177.567700 19.895604 BFGS: 5 16:11:33 -179.382748 16.793903 BFGS: 6 16:11:34 -177.806608 17.226183 BFGS: 7 16:11:34 -179.774737 15.157035 BFGS: 8 16:11:35 -177.461262 15.412543 BFGS: 9 16:11:35 -180.287106 16.710074 BFGS: 10 16:11:35 -178.783149 21.726567 BFGS: 11 16:11:36 -180.918871 13.570998 BFGS: 12 16:11:36 -180.028656 14.248182 BFGS: 13 16:11:37 -181.484970 5.001549 BFGS: 14 16:11:37 -181.529407 7.480143 BFGS: 15 16:11:38 -181.948875 4.250248 BFGS: 16 16:11:39 -182.109256 2.972033 BFGS: 17 16:11:39 -182.208856 2.917524 BFGS: 18 16:11:40 -182.260333 3.934178 BFGS: 19 16:11:41 -182.384563 2.110059 BFGS: 20 16:11:42 -182.510345 4.893584 BFGS: 21 16:11:42 -182.618903 1.910988 BFGS: 22 16:11:43 -182.750298 2.099431 BFGS: 23 16:11:44 -182.920693 2.835305 BFGS: 24 16:11:44 -183.030805 3.850041 BFGS: 25 16:11:45 -183.227832 2.347055 BFGS: 26 16:11:46 -183.447811 2.055385 BFGS: 27 16:11:46 -183.595221 3.188090 BFGS: 28 16:11:47 -183.774976 5.046433 BFGS: 29 16:11:48 -183.852836 5.448627 BFGS: 30 16:11:48 -183.949683 6.035361 BFGS: 31 16:11:49 -184.068457 3.318356 BFGS: 32 16:11:49 -184.031445 7.681067 BFGS: 33 16:11:50 -184.260947 1.670693 BFGS: 34 16:11:51 -184.289501 2.248026 BFGS: 35 16:11:51 -184.362602 1.802375 BFGS: 36 16:11:52 -184.424781 1.163762 BFGS: 37 16:11:52 -184.490881 1.058644 BFGS: 38 16:11:53 -184.533031 0.923702 BFGS: 39 16:11:53 -184.559562 1.066596 BFGS: 40 16:11:54 -184.604757 1.000733 BFGS: 41 16:11:55 -184.661923 0.845864 BFGS: 42 16:11:55 -184.713764 0.735806 BFGS: 43 16:11:56 -184.759294 0.934694 BFGS: 44 16:11:56 -184.804645 1.193028 BFGS: 45 16:11:57 -184.855140 1.189329 BFGS: 46 16:11:58 -184.899442 0.889709 BFGS: 47 16:11:59 -184.939169 0.776201 BFGS: 48 16:11:59 -184.974428 0.537160 BFGS: 49 16:12:00 -184.995805 0.568938 BFGS: 50 16:12:01 -185.018905 0.498274 BFGS: 51 16:12:02 -185.043597 0.531590 BFGS: 52 16:12:02 -185.059717 0.367221 BFGS: 53 16:12:03 -185.082992 0.355647 BFGS: 54 16:12:03 -185.097272 0.594757 BFGS: 55 16:12:04 -185.116562 0.514541 BFGS: 56 16:12:04 -185.135439 0.423534 BFGS: 57 16:12:05 -185.153911 0.566689 BFGS: 58 16:12:05 -185.156653 0.478826 BFGS: 59 16:12:06 -185.173147 0.609551 BFGS: 60 16:12:06 -185.188822 0.545400 BFGS: 61 16:12:07 -185.202098 0.566588 BFGS: 62 16:12:07 -185.220692 0.420374 BFGS: 63 16:12:08 -185.233092 0.428944 BFGS: 64 16:12:08 -185.253553 0.413136 BFGS: 65 16:12:09 -185.274670 0.477376 BFGS: 66 16:12:09 -185.293135 0.482391 BFGS: 67 16:12:10 -185.313939 0.440365 BFGS: 68 16:12:10 -185.371245 0.504281 BFGS: 69 16:12:11 -185.390342 0.644801 BFGS: 70 16:12:11 -185.419474 0.486409 BFGS: 71 16:12:12 -185.437682 0.374165 BFGS: 72 16:12:12 -185.456810 0.379597 BFGS: 73 16:12:13 -185.473990 0.464343 BFGS: 74 16:12:13 -185.535841 0.439901 BFGS: 75 16:12:14 -185.552970 0.546515 BFGS: 76 16:12:14 -185.572916 0.574592 BFGS: 77 16:12:15 -185.593305 0.592673 BFGS: 78 16:12:16 -185.615966 0.612620 BFGS: 79 16:12:16 -185.641581 0.581992 BFGS: 80 16:12:17 -185.659205 0.612407 BFGS: 81 16:12:17 -185.678509 0.551229 BFGS: 82 16:12:18 -185.693048 0.573444 BFGS: 83 16:12:19 -185.713096 0.440573 BFGS: 84 16:12:20 -185.724784 0.614947 BFGS: 85 16:12:21 -185.737221 0.518549 BFGS: 86 16:12:21 -185.747768 0.436711 BFGS: 87 16:12:22 -185.758469 0.408683 BFGS: 88 16:12:22 -185.770116 0.385987 BFGS: 89 16:12:23 -185.780147 0.386965 BFGS: 90 16:12:23 -185.791070 0.403749 BFGS: 91 16:12:24 -185.800861 0.360786 BFGS: 92 16:12:24 -185.810517 0.377501 BFGS: 93 16:12:25 -185.818167 0.338666 BFGS: 94 16:12:25 -185.832668 0.318899 BFGS: 95 16:12:26 -185.841745 0.341145 BFGS: 96 16:12:26 -185.850912 0.339288 BFGS: 97 16:12:26 -185.859343 0.363093 BFGS: 98 16:12:27 -185.866539 0.405149 BFGS: 99 16:12:27 -185.875868 0.461214 BFGS: 100 16:12:27 -185.886540 0.429705 BFGS: 101 16:12:27 -185.896760 0.490406 BFGS: 102 16:12:27 -185.906132 0.531658 BFGS: 103 16:12:27 -185.918609 0.511627 BFGS: 104 16:12:28 -185.971928 0.654506 BFGS: 105 16:12:28 -185.982621 0.509728 BFGS: 106 16:12:28 -185.997457 0.421881 BFGS: 107 16:12:29 -186.008220 0.519808 BFGS: 108 16:12:29 -186.023709 0.591152 BFGS: 109 16:12:30 -186.036626 0.614884 BFGS: 110 16:12:30 -186.050093 0.579012 BFGS: 111 16:12:31 -186.062083 0.520255 BFGS: 112 16:12:32 -186.076700 0.450142 BFGS: 113 16:12:32 -186.089013 0.384504 BFGS: 114 16:12:33 -186.105334 0.315908 BFGS: 115 16:12:33 -186.115899 0.291241 BFGS: 116 16:12:34 -186.125264 0.283633 BFGS: 117 16:12:34 -186.137144 0.275182 BFGS: 118 16:12:35 -186.145133 0.268417 BFGS: 119 16:12:36 -186.152590 0.263273 BFGS: 120 16:12:36 -186.161012 0.256052 BFGS: 121 16:12:37 -186.169874 0.250009 BFGS: 122 16:12:38 -186.177682 0.244584 BFGS: 123 16:12:38 -186.185302 0.239614 BFGS: 124 16:12:39 -186.192793 0.234521 BFGS: 125 16:12:39 -186.199204 0.229813 BFGS: 126 16:12:40 -186.210363 0.226492 BFGS: 127 16:12:41 -186.217269 0.224706 BFGS: 128 16:12:42 -186.224173 0.222535 BFGS: 129 16:12:43 -186.231239 0.219261 BFGS: 130 16:12:43 -186.241755 0.287698 BFGS: 131 16:12:43 -186.253288 0.318914 BFGS: 132 16:12:43 -186.261726 0.328172 BFGS: 133 16:12:44 -186.270526 0.357088 BFGS: 134 16:12:44 -186.279022 0.365423 BFGS: 135 16:12:45 -186.284498 0.345086 BFGS: 136 16:12:45 -186.264179 1.297525 BFGS: 137 16:12:46 -186.291636 1.985657 BFGS: 138 16:12:46 -186.315563 1.212298 BFGS: 139 16:12:47 -186.335013 0.526533 BFGS: 140 16:12:48 -186.352940 0.279956 BFGS: 141 16:12:48 -186.365775 0.496350 BFGS: 142 16:12:49 -186.381346 0.570159 BFGS: 143 16:12:50 -186.392989 0.581216 BFGS: 144 16:12:50 -186.406260 0.541902 BFGS: 145 16:12:51 -186.413670 0.421176 BFGS: 146 16:12:51 -186.424824 0.401240 BFGS: 147 16:12:52 -186.433969 0.386102 BFGS: 148 16:12:52 -186.442970 0.611804 BFGS: 149 16:12:52 -186.448207 0.463735 BFGS: 150 16:12:53 -186.450009 0.266468 BFGS: 151 16:12:53 -186.465916 0.331905 BFGS: 152 16:12:54 -186.477155 0.271843 BFGS: 153 16:12:54 -186.485493 0.323076 BFGS: 154 16:12:55 -186.483795 0.329668 BFGS: 155 16:12:55 -186.490898 0.334673 BFGS: 156 16:12:55 -186.497862 0.319906 BFGS: 157 16:12:56 -186.504897 0.304163 BFGS: 158 16:12:56 -186.509458 0.285189 BFGS: 159 16:12:57 -186.515088 0.233525 BFGS: 160 16:12:57 -186.524021 0.288151 BFGS: 161 16:12:58 -186.529745 0.236019 BFGS: 162 16:12:59 -186.536924 0.237726 BFGS: 163 16:13:00 -186.544939 0.232807 BFGS: 164 16:13:00 -186.556868 0.357729 BFGS: 165 16:13:01 -186.568309 0.268932 BFGS: 166 16:13:02 -186.580081 0.293378 BFGS: 167 16:13:03 -186.589150 0.304336 BFGS: 168 16:13:04 -186.597868 0.321821 BFGS: 169 16:13:04 -186.607042 0.324301 BFGS: 170 16:13:04 -186.616957 0.329556 BFGS: 171 16:13:05 -186.626642 0.327322 BFGS: 172 16:13:06 -186.635595 0.324697 BFGS: 173 16:13:07 -186.645193 0.340207 BFGS: 174 16:13:07 -186.654326 0.359486 BFGS: 175 16:13:08 -186.664884 0.377808 BFGS: 176 16:13:08 -186.674248 0.415753 BFGS: 177 16:13:09 -186.686381 0.496201 BFGS: 178 16:13:10 -186.710097 0.567436 BFGS: 179 16:13:11 -186.730228 0.619171 BFGS: 180 16:13:12 -186.747456 0.485053 BFGS: 181 16:13:12 -186.776911 0.431558 BFGS: 182 16:13:13 -186.812108 0.626751 BFGS: 183 16:13:13 -186.840433 0.817002 BFGS: 184 16:13:14 -186.882008 0.590905 BFGS: 185 16:13:14 -186.918521 0.586271 BFGS: 186 16:13:14 -186.946674 0.757116 BFGS: 187 16:13:15 -186.974128 0.654588 BFGS: 188 16:13:15 -186.994120 0.623072 BFGS: 189 16:13:16 -187.010829 0.604100 BFGS: 190 16:13:16 -187.025054 0.608307 BFGS: 191 16:13:16 -187.038079 0.617410 BFGS: 192 16:13:17 -187.050703 0.529452 BFGS: 193 16:13:17 -187.056724 0.392880 BFGS: 194 16:13:18 -187.066742 0.395008 BFGS: 195 16:13:18 -187.075914 0.352911 BFGS: 196 16:13:19 -187.083527 0.404787 BFGS: 197 16:13:20 -187.091055 0.489033 BFGS: 198 16:13:20 -187.098713 0.548143 BFGS: 199 16:13:21 -187.108184 0.574091 BFGS: 200 16:13:22 -187.112018 0.401121 BFGS: 201 16:13:23 -187.113109 0.325074 BFGS: 202 16:13:23 -187.123210 0.263785 BFGS: 203 16:13:24 -187.134800 0.436898 BFGS: 204 16:13:25 -187.140741 0.170131 BFGS: 205 16:13:25 -187.148780 0.214174 BFGS: 206 16:13:26 -187.154842 0.263606 BFGS: 207 16:13:27 -187.162313 0.290206 BFGS: 208 16:13:28 -187.166274 0.229145 BFGS: 209 16:13:28 -187.177154 0.213689 BFGS: 210 16:13:29 -187.181392 0.343916 BFGS: 211 16:13:30 -187.187147 0.237844 BFGS: 212 16:13:31 -187.191355 0.199074 BFGS: 213 16:13:31 -187.194617 0.173878 BFGS: 214 16:13:32 -187.201378 0.179767 BFGS: 215 16:13:33 -187.202812 0.210426 BFGS: 216 16:13:33 -187.201116 0.234838 BFGS: 217 16:13:34 -187.203357 0.251874 BFGS: 218 16:13:34 -187.200985 0.303097 BFGS: 219 16:13:35 -187.203531 0.216823 BFGS: 220 16:13:35 -187.208945 0.213249 BFGS: 221 16:13:36 -187.210746 0.148812 BFGS: 222 16:13:37 -187.212650 0.478390 BFGS: 223 16:13:37 -187.215682 0.475316 BFGS: 224 16:13:38 -187.221357 0.425894 BFGS: 225 16:13:38 -187.228014 0.299280 BFGS: 226 16:13:39 -187.229504 0.271982 BFGS: 227 16:13:40 -187.231737 0.292375 BFGS: 228 16:13:41 -187.232013 0.329160 BFGS: 229 16:13:41 -187.234760 0.287219 BFGS: 230 16:13:42 -187.236292 0.254776 BFGS: 231 16:13:42 -187.240920 0.198768 BFGS: 232 16:13:43 -187.243897 0.231804 BFGS: 233 16:13:44 -187.246873 0.203227 BFGS: 234 16:13:44 -187.247793 0.234296 BFGS: 235 16:13:45 -187.249845 0.239613 BFGS: 236 16:13:45 -187.251221 0.241056 BFGS: 237 16:13:45 -187.248639 0.267867 BFGS: 238 16:13:46 -187.250387 0.179612 BFGS: 239 16:13:46 -187.255175 0.240309 BFGS: 240 16:13:46 -187.256370 0.223301 BFGS: 241 16:13:47 -187.252727 0.223773 BFGS: 242 16:13:47 -187.256075 0.224579 BFGS: 243 16:13:48 -187.260670 0.310903 BFGS: 244 16:13:48 -187.263138 0.218983 BFGS: 245 16:13:49 -187.264861 0.254334 BFGS: 246 16:13:49 -187.265577 0.222163 BFGS: 247 16:13:50 -187.265890 0.176249 BFGS: 248 16:13:50 -187.266517 0.170361 BFGS: 249 16:13:51 -187.266038 0.249128 BFGS: 250 16:13:51 -187.267356 0.180293 BFGS: 251 16:13:52 -187.266527 0.166500 BFGS: 252 16:13:53 -187.268557 0.173505 BFGS: 253 16:13:53 -187.267149 0.162543 BFGS: 254 16:13:54 -187.268868 0.139501 BFGS: 255 16:13:54 -187.271553 0.193780 BFGS: 256 16:13:55 -187.272130 0.196978 BFGS: 257 16:13:55 -187.268373 0.203161 BFGS: 258 16:13:56 -187.261298 0.246356 BFGS: 259 16:13:56 -187.269082 0.170229 BFGS: 260 16:13:57 -187.273355 0.098245 BFGS: 261 16:13:57 -187.274534 0.174216 BFGS: 262 16:13:58 -187.269079 0.198554 BFGS: 263 16:13:58 -187.274447 0.165713 BFGS: 264 16:13:59 -187.276786 0.258904 BFGS: 265 16:14:00 -187.280317 0.130190 BFGS: 266 16:14:01 -187.281489 0.128469 BFGS: 267 16:14:01 -187.278570 0.141672 BFGS: 268 16:14:02 -187.281242 0.234216 BFGS: 269 16:14:02 -187.280244 0.322923 BFGS: 270 16:14:03 -187.281239 0.200754 BFGS: 271 16:14:04 -187.283258 0.143100 BFGS: 272 16:14:05 -187.281789 0.304559 BFGS: 273 16:14:05 -187.283768 0.140930 BFGS: 274 16:14:06 -187.286481 0.151349 BFGS: 275 16:14:07 -187.286739 0.155112 BFGS: 276 16:14:08 -187.283808 0.239855 BFGS: 277 16:14:09 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0.135863 BFGS: 8643 17:17:41 -187.340148 0.136133 BFGS: 8644 17:17:41 -187.344333 0.433602 BFGS: 8645 17:17:42 -187.342556 0.226397 BFGS: 8646 17:17:42 -187.342491 0.135734 BFGS: 8647 17:17:42 -187.342811 0.189818 BFGS: 8648 17:17:43 -187.342848 0.135822 BFGS: 8649 17:17:43 -187.340160 0.136200 BFGS: 8650 17:17:44 -187.343113 0.514253 BFGS: 8651 17:17:44 -187.342323 0.252647 BFGS: 8652 17:17:45 -187.341449 0.135396 BFGS: 8653 17:17:45 -187.342780 0.194256 BFGS: 8654 17:17:46 -187.342794 0.135682 BFGS: 8655 17:17:46 -187.342851 0.182998 BFGS: 8656 17:17:47 -187.342908 0.135872 BFGS: 8657 17:17:47 -187.342948 0.135947 BFGS: 8658 17:17:47 -187.343080 0.510938 BFGS: 8659 17:17:48 -187.342314 0.252322 BFGS: 8660 17:17:48 -187.341448 0.135356 BFGS: 8661 17:17:48 -187.342777 0.194716 BFGS: 8662 17:17:49 -187.342796 0.135685 BFGS: 8663 17:17:49 -187.342849 0.183486 BFGS: 8664 17:17:50 -187.342911 0.135880 BFGS: 8665 17:17:50 -187.340148 0.136140 BFGS: 8666 17:17:51 -187.344311 0.436985 BFGS: 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-187.342808 0.189209 BFGS: 8692 17:18:01 -187.342846 0.135869 BFGS: 8693 17:18:02 -187.340162 0.136206 BFGS: 8694 17:18:02 -187.342999 0.525265 BFGS: 8695 17:18:02 -187.342299 0.256294 BFGS: 8696 17:18:03 -187.341420 0.136704 BFGS: 8697 17:18:03 -187.342776 0.193974 BFGS: 8698 17:18:03 -187.342790 0.135746 BFGS: 8699 17:18:04 -187.342850 0.182212 BFGS: 8700 17:18:04 -187.342909 0.135894 BFGS: 8701 17:18:05 -187.340147 0.136142 BFGS: 8702 17:18:05 -187.344261 0.443301 BFGS: 8703 17:18:05 -187.342538 0.229357 BFGS: 8704 17:18:06 -187.342463 0.135918 BFGS: 8705 17:18:06 -187.342808 0.188906 BFGS: 8706 17:18:07 -187.342843 0.135872 BFGS: 8707 17:18:07 -187.340162 0.136203 BFGS: 8708 17:18:08 -187.342978 0.528454 BFGS: 8709 17:18:09 -187.342295 0.257241 BFGS: 8710 17:18:09 -187.341413 0.138733 BFGS: 8711 17:18:10 -187.342775 0.193771 BFGS: 8712 17:18:11 -187.342789 0.135751 BFGS: 8713 17:18:11 -187.342850 0.181885 BFGS: 8714 17:18:12 -187.342909 0.135891 BFGS: 8715 17:18:12 -187.340147 0.136136 BFGS: 8716 17:18:13 -187.344241 0.445439 BFGS: 8717 17:18:13 -187.342532 0.230048 BFGS: 8718 17:18:14 -187.342456 0.135922 BFGS: 8719 17:18:14 -187.342807 0.188786 BFGS: 8720 17:18:15 -187.342842 0.135870 BFGS: 8721 17:18:15 -187.342856 0.180109 BFGS: 8722 17:18:16 -187.342922 0.135921 BFGS: 8723 17:18:16 -187.340147 0.136143 BFGS: 8724 17:18:17 -187.342228 0.269964 BFGS: 8725 17:18:17 -187.342564 0.224733 BFGS: 8726 17:18:17 -187.340288 0.217256 BFGS: 8727 17:18:18 -187.342684 0.135722 BFGS: 8728 17:18:18 -187.343395 0.501163 BFGS: 8729 17:18:19 -187.342463 0.237457 BFGS: 8730 17:18:19 -187.341354 0.141018 BFGS: 8731 17:18:19 -187.342844 0.183223 BFGS: 8732 17:18:20 -187.342714 0.135721 BFGS: 8733 17:18:20 -187.342889 0.135948 BFGS: 8734 17:18:20 -187.343140 0.511559 BFGS: 8735 17:18:21 -187.342342 0.250111 BFGS: 8736 17:18:21 -187.341412 0.135625 BFGS: 8737 17:18:21 -187.342791 0.191492 BFGS: 8738 17:18:22 -187.342776 0.135785 BFGS: 8739 17:18:22 -187.340155 0.136214 BFGS: 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-187.342205 0.271457 BFGS: 8765 17:18:31 -187.342552 0.225599 BFGS: 8766 17:18:31 -187.340376 0.210032 BFGS: 8767 17:18:31 -187.342708 0.135850 BFGS: 8768 17:18:32 -187.343423 0.498336 BFGS: 8769 17:18:32 -187.342457 0.237724 BFGS: 8770 17:18:32 -187.341366 0.140186 BFGS: 8771 17:18:33 -187.342838 0.183630 BFGS: 8772 17:18:33 -187.342722 0.135814 BFGS: 8773 17:18:34 -187.342898 0.135982 BFGS: 8774 17:18:34 -187.343177 0.509487 BFGS: 8775 17:18:34 -187.342342 0.249987 BFGS: 8776 17:18:34 -187.341419 0.135871 BFGS: 8777 17:18:34 -187.342788 0.191411 BFGS: 8778 17:18:34 -187.342781 0.135855 BFGS: 8779 17:18:35 -187.340160 0.136225 BFGS: 8780 17:18:35 -187.343080 0.515511 BFGS: 8781 17:18:35 -187.342308 0.253722 BFGS: 8782 17:18:35 -187.341423 0.135865 BFGS: 8783 17:18:36 -187.342775 0.193131 BFGS: 8784 17:18:36 -187.342793 0.135851 BFGS: 8785 17:18:37 -187.342849 0.181374 BFGS: 8786 17:18:37 -187.342912 0.135936 BFGS: 8787 17:18:37 -187.340150 0.136161 BFGS: 8788 17:18:38 -187.344195 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9835 17:25:02 -187.342861 0.175186 BFGS: 9836 17:25:02 -187.342863 0.174984 BFGS: 9837 17:25:03 -187.341245 0.135341 BFGS: 9838 17:25:03 -187.342666 0.135999 BFGS: 9839 17:25:03 -187.343503 0.368809 BFGS: 9840 17:25:03 -187.342468 0.187771 BFGS: 9841 17:25:04 -187.341291 0.136025 BFGS: 9842 17:25:04 -187.342850 0.179372 BFGS: 9843 17:25:05 -187.342690 0.136070 BFGS: 9844 17:25:05 -187.342889 0.135990 BFGS: 9845 17:25:05 -187.343157 0.392700 BFGS: 9846 17:25:06 -187.342314 0.201498 BFGS: 9847 17:25:06 -187.341344 0.136611 BFGS: 9848 17:25:06 -187.342778 0.185908 BFGS: 9849 17:25:07 -187.342773 0.136113 BFGS: 9850 17:25:07 -187.342856 0.181099 BFGS: 9851 17:25:08 -187.342911 0.135982 BFGS: 9852 17:25:08 -187.342960 0.135924 BFGS: 9853 17:25:09 -187.343050 0.408911 BFGS: 9854 17:25:09 -187.342257 0.210722 BFGS: 9855 17:25:09 -187.341355 0.136995 BFGS: 9856 17:25:10 -187.342752 0.189102 BFGS: 9857 17:25:10 -187.342798 0.136187 BFGS: 9858 17:25:11 -187.342836 0.183584 BFGS: 9859 17:25:11 -187.342940 0.135987 BFGS: 9860 17:25:12 -187.342855 0.181589 BFGS: 9861 17:25:12 -187.342972 0.135935 BFGS: 9862 17:25:12 -187.342859 0.180672 BFGS: 9863 17:25:13 -187.342862 0.180055 BFGS: 9864 17:25:13 -187.340940 0.162000 BFGS: 9865 17:25:13 -187.342576 0.136719 BFGS: 9866 17:25:14 -187.343605 0.478608 BFGS: 9867 17:25:14 -187.342496 0.226913 BFGS: 9868 17:25:14 -187.341206 0.141087 BFGS: 9869 17:25:15 -187.342950 0.136231 BFGS: 9870 17:25:15 -187.343094 0.499025 BFGS: 9871 17:25:16 -187.342255 0.247299 BFGS: 9872 17:25:16 -187.341332 0.137639 BFGS: 9873 17:25:17 -187.342759 0.189779 BFGS: 9874 17:25:17 -187.342781 0.136440 BFGS: 9875 17:25:17 -187.342846 0.178692 BFGS: 9876 17:25:18 -187.342925 0.136123 BFGS: 9877 17:25:18 -187.342864 0.175812 BFGS: 9878 17:25:19 -187.342957 0.136021 BFGS: 9879 17:25:19 -187.342969 0.135991 BFGS: 9880 17:25:19 -187.343058 0.497664 BFGS: 9881 17:25:20 -187.342239 0.247124 BFGS: 9882 17:25:20 -187.341338 0.137938 BFGS: 9883 17:25:20 -187.342751 0.189562 BFGS: 9884 17:25:21 -187.342791 0.136465 BFGS: 9885 17:25:21 -187.342839 0.178688 BFGS: 9886 17:25:21 -187.342935 0.136107 BFGS: 9887 17:25:21 -187.342858 0.176515 BFGS: 9888 17:25:22 -187.342968 0.135998 BFGS: 9889 17:25:22 -187.342863 0.176242 BFGS: 9890 17:25:22 -187.340171 0.136155 BFGS: 9891 17:25:22 -187.342864 0.176452 BFGS: 9892 17:25:22 -187.342864 0.176477 BFGS: 9893 17:25:23 -187.342504 0.134512 BFGS: 9894 17:25:23 -187.342827 0.135661 BFGS: 9895 17:25:23 -187.343269 0.208260 BFGS: 9896 17:25:23 -187.342472 0.135461 BFGS: 9897 17:25:24 -187.342314 0.134640 BFGS: 9898 17:25:24 -187.342807 0.179585 BFGS: 9899 17:25:25 -187.342834 0.135558 BFGS: 9900 17:25:25 -187.342859 0.184644 BFGS: 9901 17:25:25 -187.342931 0.135767 BFGS: 9902 17:25:25 -187.342964 0.135818 BFGS: 9903 17:25:25 -187.343083 0.252650 BFGS: 9904 17:25:26 -187.342345 0.153227 BFGS: 9905 17:25:26 -187.342276 0.135359 BFGS: 9906 17:25:27 -187.342760 0.185429 BFGS: 9907 17:25:27 -187.342860 0.135664 BFGS: 9908 17:25:27 -187.342826 0.189066 BFGS: 9909 17:25:27 -187.342972 0.135742 BFGS: 9910 17:25:28 -187.342841 0.188328 BFGS: 9911 17:25:28 -187.342850 0.187683 BFGS: 9912 17:25:28 -187.339982 0.137075 BFGS: 9913 17:25:29 -187.342350 0.136576 BFGS: 9914 17:25:29 -187.343843 0.396665 BFGS: 9915 17:25:29 -187.342617 0.200505 BFGS: 9916 17:25:29 -187.341111 0.137312 BFGS: 9917 17:25:30 -187.342829 0.136215 BFGS: 9918 17:25:30 -187.343227 0.418721 BFGS: 9919 17:25:30 -187.342335 0.217626 BFGS: 9920 17:25:31 -187.341266 0.137245 BFGS: 9921 17:25:31 -187.342808 0.187809 BFGS: 9922 17:25:31 -187.342714 0.136312 BFGS: 9923 17:25:32 -187.342936 0.136048 BFGS: 9924 17:25:32 -187.343069 0.429279 BFGS: 9925 17:25:32 -187.342261 0.223697 BFGS: 9926 17:25:33 -187.341298 0.137255 BFGS: 9927 17:25:33 -187.342773 0.190092 BFGS: 9928 17:25:33 -187.342754 0.136265 BFGS: 9929 17:25:33 -187.342860 0.181867 BFGS: 9930 17:25:34 -187.342900 0.136043 BFGS: 9931 17:25:34 -187.342952 0.135970 BFGS: 9932 17:25:34 -187.343051 0.431097 BFGS: 9933 17:25:34 -187.342251 0.224250 BFGS: 9934 17:25:35 -187.341304 0.137321 BFGS: 9935 17:25:35 -187.342768 0.189701 BFGS: 9936 17:25:35 -187.342761 0.136263 BFGS: 9937 17:25:36 -187.342855 0.181612 BFGS: 9938 17:25:36 -187.342907 0.136031 BFGS: 9939 17:25:36 -187.342959 0.135954 BFGS: 9940 17:25:37 -187.343045 0.433943 BFGS: 9941 17:25:37 -187.342246 0.225319 BFGS: 9942 17:25:37 -187.341307 0.137352 BFGS: 9943 17:25:38 -187.342766 0.189524 BFGS: 9944 17:25:38 -187.342764 0.136267 BFGS: 9945 17:25:38 -187.342853 0.181343 BFGS: 9946 17:25:39 -187.342910 0.136028 BFGS: 9947 17:25:39 -187.342963 0.135950 BFGS: 9948 17:25:39 -187.343043 0.436764 BFGS: 9949 17:25:39 -187.342244 0.226394 BFGS: 9950 17:25:40 -187.341309 0.137385 BFGS: 9951 17:25:40 -187.342764 0.189398 BFGS: 9952 17:25:41 -187.342766 0.136275 BFGS: 9953 17:25:41 -187.342852 0.181075 BFGS: 9954 17:25:41 -187.342912 0.136031 BFGS: 9955 17:25:41 -187.342965 0.135951 BFGS: 9956 17:25:42 -187.343042 0.439378 BFGS: 9957 17:25:42 -187.342242 0.227387 BFGS: 9958 17:25:42 -187.341309 0.137422 BFGS: 9959 17:25:42 -187.342764 0.189285 BFGS: 9960 17:25:43 -187.342767 0.136288 BFGS: 9961 17:25:43 -187.342852 0.180815 BFGS: 9962 17:25:43 -187.342913 0.136038 BFGS: 9963 17:25:43 -187.342966 0.135955 BFGS: 9964 17:25:44 -187.343043 0.441767 BFGS: 9965 17:25:44 -187.342242 0.228293 BFGS: 9966 17:25:44 -187.341310 0.137463 BFGS: 9967 17:25:45 -187.342763 0.189181 BFGS: 9968 17:25:45 -187.342767 0.136302 BFGS: 9969 17:25:45 -187.342852 0.180570 BFGS: 9970 17:25:46 -187.342914 0.136046 BFGS: 9971 17:25:46 -187.342966 0.135961 BFGS: 9972 17:25:46 -187.343043 0.443953 BFGS: 9973 17:25:46 -187.342241 0.229125 BFGS: 9974 17:25:47 -187.341310 0.137508 BFGS: 9975 17:25:47 -187.342763 0.189086 BFGS: 9976 17:25:47 -187.342768 0.136318 BFGS: 9977 17:25:47 -187.342851 0.180345 BFGS: 9978 17:25:47 -187.342914 0.136055 BFGS: 9979 17:25:48 -187.342967 0.135968 BFGS: 9980 17:25:48 -187.343044 0.445957 BFGS: 9981 17:25:48 -187.342241 0.229889 BFGS: 9982 17:25:49 -187.341310 0.137554 BFGS: 9983 17:25:49 -187.342763 0.189003 BFGS: 9984 17:25:49 -187.342768 0.136335 BFGS: 9985 17:25:49 -187.342851 0.180141 BFGS: 9986 17:25:50 -187.342915 0.136065 BFGS: 9987 17:25:50 -187.342968 0.135975 BFGS: 9988 17:25:50 -187.343045 0.447800 BFGS: 9989 17:25:50 -187.342240 0.230593 BFGS: 9990 17:25:51 -187.341311 0.137602 BFGS: 9991 17:25:51 -187.342763 0.188930 BFGS: 9992 17:25:51 -187.342769 0.136352 BFGS: 9993 17:25:52 -187.342851 0.179957 BFGS: 9994 17:25:52 -187.342915 0.136074 BFGS: 9995 17:25:52 -187.342968 0.135983 BFGS: 9996 17:25:53 -187.343046 0.449507 BFGS: 9997 17:25:53 -187.342240 0.231233 BFGS: 9998 17:25:53 -187.341311 0.137653 BFGS: 9999 17:25:54 -187.342762 0.188866 BFGS: 10000 17:25:54 -187.342770 0.136369 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1244535427949665 eV/Angstrom Maximum stress component: 0.0016881516165933765 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 = [[0.31393723 0.21265208 0.74069139] [0.68606277 0.78734792 0.25930861] [0.29082572 0.71337214 0.70982358] [0.70917428 0.28662786 0.29017642] [0.64945574 0.61570919 0.61221462] [0.35054426 0.38429081 0.38778538] [0.63334809 0.53920603 0.78138493] [0.36665191 0.46079397 0.21861507] [0.91424812 0.85786347 0.82094612] [0.08575188 0.14213653 0.17905388] [0.93549307 0.89193935 0.64101811] [0.06450693 0.10806065 0.35898189] [0.2846556 0.80600082 0.52995652] [0.7153444 0.19399918 0.47004348] [0.18507445 0.64267864 0.00114935] [0.81492555 0.35732136 0.99885065] [0.35092046 0.86459578 0.95936575] [0.64907954 0.13540422 0.04063425] [0.14557449 0.25906842 0.85510881] [0.85442551 0.74093158 0.14489119] [0.30000026 0.72326411 0.93711461] [0.69999974 0.27673589 0.06288539] [0.18016431 0.80971708 0.61357338] [0.81983569 0.19028292 0.38642662] [0.55135965 0.61282655 0.70345193] [0.44864035 0.38717345 0.29654807] [0.5611842 0.08361639 0.73914991] [0.4388158 0.91638361 0.26085009] [0.13407067 0.72197389 0.81422783] [0.86592933 0.27802611 0.18577217] [0.22068115 0.30125108 0.61958193] [0.77931885 0.69874892 0.38041807] [0.91410882 0.38009868 0.86008477] [0.08589118 0.61990132 0.13991523] [0.24091471 0.16946012 0.95219899] [0.75908529 0.83053988 0.04780101] [0.66039958 0.99710672 0.84289139] [0.33960042 0.00289328 0.15710861] [0.39043488 0.29705724 0.52935316] [0.60956512 0.70294276 0.47064684] [0.69084571 0.04464345 0.62791038] [0.30915429 0.95535655 0.37208962] [0.97064239 0.38100092 0.61199327] [0.02935761 0.61899908 0.38800673]] cellpar = Cell([[4.933221660525033, -0.19790586426809656, -0.6610810765460953], [1.185745650723435, 6.716760451840032, -0.9926665427753657], [0.5392377818083645, -0.28687884235394384, 10.418166008258359]]) forces = [[-4.70626285e-03 2.43329074e-03 1.21683976e-02] [ 4.70626285e-03 -2.43329074e-03 -1.21683976e-02] [ 1.22445629e-01 1.09331583e-01 3.68067659e-02] [-1.22445629e-01 -1.09331583e-01 -3.68067659e-02] [ 2.15391406e-03 -1.41427527e-03 -2.04750442e-03] [-2.15391406e-03 1.41427527e-03 2.04750442e-03] [ 2.88160653e-03 -1.37617001e-03 1.95723447e-04] [-2.88160653e-03 1.37617001e-03 -1.95723447e-04] [-1.93568121e-03 3.56615679e-03 1.81513877e-03] [ 1.93568121e-03 -3.56615679e-03 -1.81513877e-03] [-1.26096929e-03 -2.19952660e-03 2.55826176e-03] [ 1.26096929e-03 2.19952660e-03 -2.55826176e-03] [ 2.34756532e-03 1.50056220e-03 -2.58262303e-03] [-2.34756532e-03 -1.50056220e-03 2.58262303e-03] [ 2.54951090e-03 3.96264350e-04 -2.64861109e-03] [-2.54951090e-03 -3.96264350e-04 2.64861109e-03] [-1.31846298e-04 -1.20940218e-03 -5.08893614e-04] [ 1.31846298e-04 1.20940218e-03 5.08893614e-04] [ 1.08312623e-03 -3.36818105e-05 -9.60312384e-03] [-1.08312623e-03 3.36818105e-05 9.60312384e-03] [-1.24453543e-01 -2.75456991e-02 -3.50723761e-02] [ 1.24453543e-01 2.75456991e-02 3.50723761e-02] [-2.85121631e-02 2.87976400e-02 -6.59962942e-02] [ 2.85121631e-02 -2.87976400e-02 6.59962942e-02] [ 6.55410644e-02 -3.86946845e-02 -4.53099779e-03] [-6.55410644e-02 3.86946845e-02 4.53099779e-03] [-9.87184918e-03 1.03336612e-02 9.96627573e-03] [ 9.87184918e-03 -1.03336612e-02 -9.96627573e-03] [-2.33692125e-02 6.54272290e-04 8.00144668e-02] [ 2.33692125e-02 -6.54272290e-04 -8.00144668e-02] [-1.46497955e-03 -3.78864300e-03 8.82508347e-03] [ 1.46497955e-03 3.78864300e-03 -8.82508347e-03] [ 1.51649795e-02 -1.89719952e-02 -8.88262455e-04] [-1.51649795e-02 1.89719952e-02 8.88262455e-04] [-1.20218679e-01 -1.58068817e-02 -5.06149680e-02] [ 1.20218679e-01 1.58068817e-02 5.06149680e-02] [-8.90930482e-02 -6.80563130e-02 -4.10884836e-02] [ 8.90930482e-02 6.80563130e-02 4.10884836e-02] [-1.82295278e-03 -1.69179557e-03 4.32874263e-03] [ 1.82295278e-03 1.69179557e-03 -4.32874263e-03] [-1.75113716e-03 5.92874439e-03 -2.36853187e-03] [ 1.75113716e-03 -5.92874439e-03 2.36853187e-03] [-3.56136005e-02 -5.04994743e-02 -1.30333430e-02] [ 3.56136005e-02 5.04994743e-02 1.30333430e-02]] stress = [-1.68815162e-03 8.35536858e-05 -6.04574481e-04 3.05963437e-04 2.13410412e-04 9.58693464e-05] energy per atom = -4.19139971765777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0