element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B9CD4_mP72_14_4e_9e_e_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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6394', '1.8218073', '2.2157676', '108.1631', '0.79317331', '0.20853604', '0.47503088', '0.20714692', '0.99928478', '0.85382042', '0.75431831', '0.96486028', '0.7588016', '0.076943116', '0.17491227', '0.52265402', '0.35605869', '0.070859083', '0.86332201', '0.78903225', '0.88258716', '0.71003281', '0.73557778', '0.93025425', '0.83876265', '0.58439689', '0.015951703', '0.71028062', '0.24519604', '0.91122881', '0.81237345', '0.19146939', '0.97431945', '0.93661898', '0.99687717', '0.0865515', '0.70658485', '0.92480525', '0.13831092', '0.82341719', '0.46404074', '0.18781153', '0.50384983', '0.96824601', '0.056814641', '0.78290671', '0.15482009', '0.11217287', '0.6128626', '0.20761779', '0.2184025', '0.46323343', '0.71024745', '0.2738228', '0.38782726', '0.66187879', '0.16414684', '0.53695127'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.84311155 0.20853604 0.31814243] [0.49950608 0.99928478 0.3533265 ] [0.23671511 0.96486028 0.99551671] [0.03163508 0.17491227 0.5542891 ] [0.62941467 0.07085908 0.49273668] [0.36896663 0.88258716 0.07899944] [0.05805248 0.93025425 0.89681513] [0.16383565 0.0159517 0.87411627] [0.62044914 0.91122881 0.43282259] [0.31823143 0.97431945 0.25485041] [0.58370747 0.0865515 0.29029232] [0.27797087 0.13831092 0.10138806] [0.45634108 0.18781153 0.96019091] [0.40243259 0.05681464 0.1853393 ] [0.92909489 0.11217287 0.54195749] [0.28115093 0.2184025 0.74438436] [0.93459293 0.2738228 0.32242019] [0.58797625 0.16414684 0.12492752]] spacegroup = 14 cell = [[12.0004, 0, 0], [0, 10.2739, 0], [-12.820068951363, 0, 5.5795134772046]] ========================================= Step Time Energy fmax BFGS: 0 15:37:13 -294.084329 46.342353 BFGS: 1 15:37:13 -311.058214 12.224555 BFGS: 2 15:37:13 -316.162592 15.070121 BFGS: 3 15:37:13 -320.721581 12.501096 BFGS: 4 15:37:13 -322.083575 22.074246 BFGS: 5 15:37:14 -324.333308 8.107420 BFGS: 6 15:37:14 -318.585998 33.362294 BFGS: 7 15:37:14 -325.841074 3.597011 BFGS: 8 15:37:14 -326.765589 4.442943 BFGS: 9 15:37:15 -327.641236 5.946934 BFGS: 10 15:37:15 -328.145754 5.260687 BFGS: 11 15:37:16 -328.596390 3.095584 BFGS: 12 15:37:16 -329.008640 1.228659 BFGS: 13 15:37:17 -329.236830 1.283937 BFGS: 14 15:37:18 -329.197314 3.465862 BFGS: 15 15:37:18 -329.412029 0.571804 BFGS: 16 15:37:19 -329.477909 0.467213 BFGS: 17 15:37:20 -329.645994 1.143626 BFGS: 18 15:37:20 -329.703226 0.983074 BFGS: 19 15:37:20 -329.791120 0.863145 BFGS: 20 15:37:21 -329.848836 0.812082 BFGS: 21 15:37:22 -329.907713 0.586678 BFGS: 22 15:37:22 -329.955934 0.359056 BFGS: 23 15:37:22 -329.985548 0.540230 BFGS: 24 15:37:22 -330.055159 0.600065 BFGS: 25 15:37:23 -330.094528 0.375044 BFGS: 26 15:37:23 -330.116292 0.441231 BFGS: 27 15:37:24 -330.177240 0.674155 BFGS: 28 15:37:24 -330.225935 0.966833 BFGS: 29 15:37:25 -330.299224 1.130265 BFGS: 30 15:37:26 -330.360731 1.363802 BFGS: 31 15:37:27 -330.412459 1.683285 BFGS: 32 15:37:27 -330.494479 0.907934 BFGS: 33 15:37:28 -330.551394 0.717257 BFGS: 34 15:37:28 -330.592999 0.437881 BFGS: 35 15:37:29 -330.643639 0.495540 BFGS: 36 15:37:29 -330.663296 0.380057 BFGS: 37 15:37:30 -330.681563 0.309541 BFGS: 38 15:37:30 -330.699555 0.392159 BFGS: 39 15:37:31 -330.711496 0.269531 BFGS: 40 15:37:31 -330.720585 0.190891 BFGS: 41 15:37:32 -330.727760 0.245990 BFGS: 42 15:37:32 -330.737590 0.397572 BFGS: 43 15:37:33 -330.752847 0.510384 BFGS: 44 15:37:33 -330.761370 0.330266 BFGS: 45 15:37:34 -330.770694 0.144957 BFGS: 46 15:37:35 -330.779423 0.135736 BFGS: 47 15:37:36 -330.795742 0.200828 BFGS: 48 15:37:37 -330.809452 0.367248 BFGS: 49 15:37:38 -330.822122 0.254711 BFGS: 50 15:37:38 -330.830484 0.217930 BFGS: 51 15:37:38 -330.834172 0.072245 BFGS: 52 15:37:39 -330.837763 0.140162 BFGS: 53 15:37:39 -330.841060 0.195588 BFGS: 54 15:37:40 -330.845240 0.149874 BFGS: 55 15:37:41 -330.848766 0.128778 BFGS: 56 15:37:41 -330.852922 0.107718 BFGS: 57 15:37:42 -330.857631 0.205179 BFGS: 58 15:37:42 -330.852247 0.240701 BFGS: 59 15:37:43 -330.856959 0.217385 BFGS: 60 15:37:43 -330.863159 0.194380 BFGS: 61 15:37:44 -330.869790 0.169952 BFGS: 62 15:37:44 -330.877462 0.265214 BFGS: 63 15:37:45 -330.885735 0.276587 BFGS: 64 15:37:45 -330.893897 0.225221 BFGS: 65 15:37:46 -330.901938 0.202779 BFGS: 66 15:37:46 -330.920571 0.235241 BFGS: 67 15:37:47 -330.930610 0.238708 BFGS: 68 15:37:47 -330.945291 0.250902 BFGS: 69 15:37:47 -330.953367 0.259613 BFGS: 70 15:37:48 -330.960809 0.255293 BFGS: 71 15:37:48 -330.969808 0.239131 BFGS: 72 15:37:49 -330.976360 0.217371 BFGS: 73 15:37:50 -330.982831 0.197250 BFGS: 74 15:37:51 -330.989081 0.175613 BFGS: 75 15:37:51 -330.995085 0.168205 BFGS: 76 15:37:52 -331.000821 0.163608 BFGS: 77 15:37:52 -331.012719 0.158690 BFGS: 78 15:37:52 -331.017894 0.153046 BFGS: 79 15:37:53 -331.023060 0.145895 BFGS: 80 15:37:53 -331.028228 0.138003 BFGS: 81 15:37:54 -331.033437 0.130707 BFGS: 82 15:37:54 -331.038515 0.124418 BFGS: 83 15:37:55 -331.044889 0.119241 BFGS: 84 15:37:55 -331.050340 0.118922 BFGS: 85 15:37:56 -331.056170 0.113222 BFGS: 86 15:37:57 -331.062248 0.125908 BFGS: 87 15:37:58 -331.070320 0.137973 BFGS: 88 15:37:58 -331.085290 0.147220 BFGS: 89 15:37:59 -331.091528 0.158155 BFGS: 90 15:37:59 -331.098088 0.161662 BFGS: 91 15:38:00 -331.104780 0.162564 BFGS: 92 15:38:00 -331.111565 0.171960 BFGS: 93 15:38:00 -331.118394 0.182972 BFGS: 94 15:38:01 -331.125572 0.194604 BFGS: 95 15:38:01 -331.134717 0.198115 BFGS: 96 15:38:02 -331.141493 0.201396 BFGS: 97 15:38:02 -331.148152 0.200814 BFGS: 98 15:38:03 -331.154627 0.197477 BFGS: 99 15:38:03 -331.160951 0.191957 BFGS: 100 15:38:04 -331.167232 0.182838 BFGS: 101 15:38:04 -331.173406 0.173821 BFGS: 102 15:38:05 -331.179471 0.164441 BFGS: 103 15:38:05 -331.185425 0.156106 BFGS: 104 15:38:06 -331.191271 0.149222 BFGS: 105 15:38:06 -331.197018 0.144455 BFGS: 106 15:38:07 -331.202679 0.141906 BFGS: 107 15:38:07 -331.214433 0.140008 BFGS: 108 15:38:07 -331.219778 0.142678 BFGS: 109 15:38:08 -331.224803 0.142932 BFGS: 110 15:38:08 -331.230180 0.145424 BFGS: 111 15:38:08 -331.235614 0.146670 BFGS: 112 15:38:09 -331.232885 0.147407 BFGS: 113 15:38:09 -331.236776 0.142962 BFGS: 114 15:38:10 -331.241787 0.140095 BFGS: 115 15:38:10 -331.247456 0.134196 BFGS: 116 15:38:10 -331.253001 0.128551 BFGS: 117 15:38:11 -331.258674 0.119674 BFGS: 118 15:38:11 -331.264762 0.108762 BFGS: 119 15:38:12 -331.270267 0.097871 BFGS: 120 15:38:12 -331.276798 0.099928 BFGS: 121 15:38:13 -331.285083 0.103311 BFGS: 122 15:38:13 -331.291839 0.128420 BFGS: 123 15:38:13 -331.305262 0.122080 BFGS: 124 15:38:14 -331.305796 0.124366 BFGS: 125 15:38:15 -331.319689 0.130825 BFGS: 126 15:38:15 -331.327146 0.156361 BFGS: 127 15:38:15 -331.335347 0.175116 BFGS: 128 15:38:16 -331.344250 0.177492 BFGS: 129 15:38:16 -331.354495 0.158835 BFGS: 130 15:38:16 -331.363874 0.140478 BFGS: 131 15:38:16 -331.389192 0.116288 BFGS: 132 15:38:16 -331.398985 0.125564 BFGS: 133 15:38:16 -331.409268 0.204403 BFGS: 134 15:38:17 -331.420560 0.274975 BFGS: 135 15:38:17 -331.430383 0.297416 BFGS: 136 15:38:17 -331.439550 0.288351 BFGS: 137 15:38:17 -331.448274 0.220124 BFGS: 138 15:38:17 -331.456597 0.122940 BFGS: 139 15:38:17 -331.463479 0.126065 BFGS: 140 15:38:17 -331.479494 0.232383 BFGS: 141 15:38:18 -331.488396 0.376422 BFGS: 142 15:38:18 -331.493885 0.304789 BFGS: 143 15:38:18 -331.509550 0.217653 BFGS: 144 15:38:18 -331.504670 0.171154 BFGS: 145 15:38:19 -331.513313 0.131119 BFGS: 146 15:38:19 -331.519998 0.106774 BFGS: 147 15:38:20 -331.524208 0.114038 BFGS: 148 15:38:20 -331.531908 0.152048 BFGS: 149 15:38:21 -331.532731 0.166250 BFGS: 150 15:38:21 -331.540853 0.215281 BFGS: 151 15:38:22 -331.541620 0.213417 BFGS: 152 15:38:22 -331.546848 0.213257 BFGS: 153 15:38:22 -331.557040 0.196770 BFGS: 154 15:38:23 -331.558061 0.147732 BFGS: 155 15:38:23 -331.560809 0.132331 BFGS: 156 15:38:23 -331.559044 0.166766 BFGS: 157 15:38:24 -331.578543 0.224337 BFGS: 158 15:38:24 -331.585808 0.187446 BFGS: 159 15:38:24 -331.592167 0.156996 BFGS: 160 15:38:25 -331.598492 0.171369 BFGS: 161 15:38:25 -331.605040 0.179675 BFGS: 162 15:38:26 -331.611732 0.177854 BFGS: 163 15:38:27 -331.618549 0.169541 BFGS: 164 15:38:27 -331.625951 0.154586 BFGS: 165 15:38:28 -331.627139 0.143238 BFGS: 166 15:38:28 -331.633950 0.135256 BFGS: 167 15:38:28 -331.633682 0.158637 BFGS: 168 15:38:29 -331.642587 0.117626 BFGS: 169 15:38:29 -331.641382 0.163374 BFGS: 170 15:38:29 -331.649891 0.079316 BFGS: 171 15:38:30 -331.649602 0.157231 BFGS: 172 15:38:30 -331.658409 0.116383 BFGS: 173 15:38:30 -331.663115 0.123581 BFGS: 174 15:38:31 -331.670772 0.154804 BFGS: 175 15:38:31 -331.676599 0.103797 BFGS: 176 15:38:32 -331.682894 0.116544 BFGS: 177 15:38:32 -331.686525 0.123012 BFGS: 178 15:38:32 -331.689307 0.107508 BFGS: 179 15:38:33 -331.692021 0.107968 BFGS: 180 15:38:33 -331.692044 0.102524 BFGS: 181 15:38:33 -331.694292 0.089710 BFGS: 182 15:38:34 -331.696465 0.084192 BFGS: 183 15:38:34 -331.698717 0.078251 BFGS: 184 15:38:34 -331.701047 0.070010 BFGS: 185 15:38:35 -331.703241 0.074372 BFGS: 186 15:38:35 -331.706005 0.082440 BFGS: 187 15:38:35 -331.709092 0.089532 BFGS: 188 15:38:36 -331.722649 0.106303 BFGS: 189 15:38:36 -331.725924 0.112308 BFGS: 190 15:38:37 -331.729594 0.116823 BFGS: 191 15:38:37 -331.733398 0.111576 BFGS: 192 15:38:38 -331.732457 0.112875 BFGS: 193 15:38:38 -331.736287 0.101059 BFGS: 194 15:38:39 -331.739603 0.104997 BFGS: 195 15:38:39 -331.742992 0.106574 BFGS: 196 15:38:40 -331.747338 0.100492 BFGS: 197 15:38:40 -331.758217 0.128953 BFGS: 198 15:38:41 -331.763015 0.114141 BFGS: 199 15:38:41 -331.765679 0.096389 BFGS: 200 15:38:42 -331.768246 0.092969 BFGS: 201 15:38:42 -331.770250 0.086481 BFGS: 202 15:38:42 -331.772101 0.123375 BFGS: 203 15:38:43 -331.779519 0.132347 BFGS: 204 15:38:43 -331.786926 0.199206 BFGS: 205 15:38:44 -331.782622 0.114682 BFGS: 206 15:38:44 -331.784219 0.090657 BFGS: 207 15:38:45 -331.785226 0.066231 BFGS: 208 15:38:46 -331.790828 0.136691 BFGS: 209 15:38:46 -331.786055 0.048050 BFGS: 210 15:38:46 -331.786484 0.044192 BFGS: 211 15:38:47 -331.787464 0.062728 BFGS: 212 15:38:48 -331.782259 0.117189 BFGS: 213 15:38:48 -331.782714 0.110635 BFGS: 214 15:38:49 -331.788017 0.058048 BFGS: 215 15:38:49 -331.783961 0.100352 BFGS: 216 15:38:50 -331.788435 0.062077 BFGS: 217 15:38:50 -331.784227 0.093896 BFGS: 218 15:38:51 -331.784712 0.100548 BFGS: 219 15:38:51 -331.785494 0.111908 BFGS: 220 15:38:51 -331.785419 0.118801 BFGS: 221 15:38:52 -331.791100 0.059435 BFGS: 222 15:38:52 -331.791660 0.054761 BFGS: 223 15:38:53 -331.793115 0.066986 BFGS: 224 15:38:53 -331.799186 0.157646 BFGS: 225 15:38:54 -331.794410 0.084861 BFGS: 226 15:38:54 -331.800615 0.175019 BFGS: 227 15:38:54 -331.801643 0.172335 BFGS: 228 15:38:55 -331.796975 0.098976 BFGS: 229 15:38:55 -331.797305 0.094436 BFGS: 230 15:38:56 -331.797796 0.090237 BFGS: 231 15:38:56 -331.798140 0.083337 BFGS: 232 15:38:56 -331.798842 0.068830 BFGS: 233 15:38:57 -331.794021 0.095498 BFGS: 234 15:38:57 -331.794686 0.088612 BFGS: 235 15:38:57 -331.804732 0.159624 BFGS: 236 15:38:58 -331.799907 0.073269 BFGS: 237 15:38:58 -331.794293 0.096936 BFGS: 238 15:38:59 -331.794949 0.092649 BFGS: 239 15:38:59 -331.805143 0.155098 BFGS: 240 15:39:00 -331.795284 0.089683 BFGS: 241 15:39:00 -331.800675 0.043508 BFGS: 242 15:39:00 -331.798856 0.094513 BFGS: 243 15:39:01 -331.800376 0.075043 BFGS: 244 15:39:01 -331.799955 0.041804 BFGS: 245 15:39:02 -331.800681 0.041776 BFGS: 246 15:39:02 -331.800255 0.080194 BFGS: 247 15:39:03 -331.795745 0.091197 BFGS: 248 15:39:03 -331.795870 0.091112 BFGS: 249 15:39:04 -331.805392 0.155443 BFGS: 250 15:39:05 -331.806246 0.145120 BFGS: 251 15:39:05 -331.800642 0.039266 BFGS: 252 15:39:06 -331.801424 0.039547 BFGS: 253 15:39:06 -331.806159 0.146283 BFGS: 254 15:39:07 -331.801918 0.039604 BFGS: 255 15:39:07 -331.802081 0.039625 BFGS: 256 15:39:07 -331.806283 0.136863 BFGS: 257 15:39:08 -331.806993 0.131546 BFGS: 258 15:39:08 -331.801273 0.042559 BFGS: 259 15:39:09 -331.802076 0.042364 BFGS: 260 15:39:09 -331.806709 0.131586 BFGS: 261 15:39:09 -331.802448 0.042317 BFGS: 262 15:39:10 -331.802592 0.042235 BFGS: 263 15:39:10 -331.805728 0.133521 BFGS: 264 15:39:11 -331.807197 0.124689 BFGS: 265 15:39:11 -331.800654 0.045933 BFGS: 266 15:39:12 -331.802103 0.046678 BFGS: 267 15:39:12 -331.799835 0.078972 BFGS: 268 15:39:13 -331.802387 0.054504 BFGS: 269 15:39:13 -331.800558 0.047368 BFGS: 270 15:39:14 -331.802017 0.047677 BFGS: 271 15:39:14 -331.798858 0.087198 BFGS: 272 15:39:15 -331.802378 0.056892 BFGS: 273 15:39:15 -331.799985 0.049110 BFGS: 274 15:39:16 -331.801903 0.048681 BFGS: 275 15:39:16 -331.798174 0.093577 BFGS: 276 15:39:17 -331.802398 0.057711 BFGS: 277 15:39:17 -331.799625 0.050665 BFGS: 278 15:39:17 -331.801837 0.049307 BFGS: 279 15:39:18 -331.798793 0.091297 BFGS: 280 15:39:18 -331.802536 0.056084 BFGS: 281 15:39:19 -331.799558 0.051872 BFGS: 282 15:39:19 -331.801815 0.049647 BFGS: 283 15:39:20 -331.799204 0.089502 BFGS: 284 15:39:20 -331.807940 0.112012 BFGS: 285 15:39:21 -331.800029 0.053412 BFGS: 286 15:39:21 -331.801992 0.050426 BFGS: 287 15:39:21 -331.799685 0.086638 BFGS: 288 15:39:22 -331.802670 0.055294 BFGS: 289 15:39:22 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8606 16:28:03 -331.833677 0.035807 BFGS: 8607 16:28:03 -331.827879 0.065379 BFGS: 8608 16:28:04 -331.834347 0.068358 BFGS: 8609 16:28:04 -331.828371 0.138288 BFGS: 8610 16:28:04 -331.833674 0.035807 BFGS: 8611 16:28:05 -331.827882 0.065345 BFGS: 8612 16:28:05 -331.839360 0.076416 BFGS: 8613 16:28:05 -331.833380 0.036099 BFGS: 8614 16:28:05 -331.833677 0.035798 BFGS: 8615 16:28:06 -331.827877 0.065296 BFGS: 8616 16:28:06 -331.834347 0.068337 BFGS: 8617 16:28:06 -331.828370 0.138292 BFGS: 8618 16:28:06 -331.833674 0.035804 BFGS: 8619 16:28:07 -331.827881 0.065333 BFGS: 8620 16:28:07 -331.839359 0.077131 BFGS: 8621 16:28:07 -331.833380 0.036120 BFGS: 8622 16:28:08 -331.833677 0.035802 BFGS: 8623 16:28:08 -331.827877 0.065325 BFGS: 8624 16:28:08 -331.839356 0.076034 BFGS: 8625 16:28:09 -331.828376 0.138393 BFGS: 8626 16:28:09 -331.833677 0.035801 BFGS: 8627 16:28:09 -331.827880 0.065346 BFGS: 8628 16:28:09 -331.834348 0.068368 BFGS: 8629 16:28:10 -331.828371 0.138292 BFGS: 8630 16:28:10 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8679 16:28:22 -331.827882 0.065344 BFGS: 8680 16:28:22 -331.839360 0.076399 BFGS: 8681 16:28:23 -331.833380 0.036095 BFGS: 8682 16:28:23 -331.833677 0.035797 BFGS: 8683 16:28:24 -331.827877 0.065286 BFGS: 8684 16:28:24 -331.834347 0.068334 BFGS: 8685 16:28:24 -331.828370 0.138294 BFGS: 8686 16:28:25 -331.833674 0.035804 BFGS: 8687 16:28:25 -331.827881 0.065331 BFGS: 8688 16:28:25 -331.839359 0.077074 BFGS: 8689 16:28:26 -331.833380 0.036122 BFGS: 8690 16:28:26 -331.833677 0.035802 BFGS: 8691 16:28:26 -331.827878 0.065328 BFGS: 8692 16:28:27 -331.839356 0.076064 BFGS: 8693 16:28:27 -331.828376 0.138394 BFGS: 8694 16:28:28 -331.833677 0.035801 BFGS: 8695 16:28:28 -331.827880 0.065345 BFGS: 8696 16:28:28 -331.834348 0.068368 BFGS: 8697 16:28:28 -331.828371 0.138294 BFGS: 8698 16:28:29 -331.833674 0.035808 BFGS: 8699 16:28:29 -331.827883 0.065343 BFGS: 8700 16:28:29 -331.839360 0.076926 BFGS: 8701 16:28:30 -331.833381 0.036125 BFGS: 8702 16:28:30 -331.833677 0.035806 BFGS: 8703 16:28:30 -331.827879 0.065344 BFGS: 8704 16:28:31 -331.839357 0.075746 BFGS: 8705 16:28:31 -331.828377 0.138400 BFGS: 8706 16:28:31 -331.833677 0.035803 BFGS: 8707 16:28:32 -331.827881 0.065348 BFGS: 8708 16:28:32 -331.834348 0.068375 BFGS: 8709 16:28:32 -331.828372 0.138295 BFGS: 8710 16:28:33 -331.833674 0.035809 BFGS: 8711 16:28:33 -331.827883 0.065344 BFGS: 8712 16:28:33 -331.839360 0.076611 BFGS: 8713 16:28:34 -331.833381 0.036127 BFGS: 8714 16:28:34 -331.833677 0.035808 BFGS: 8715 16:28:34 -331.827879 0.065354 BFGS: 8716 16:28:34 -331.839357 0.075241 BFGS: 8717 16:28:35 -331.833382 0.036100 BFGS: 8718 16:28:35 -331.833678 0.035795 BFGS: 8719 16:28:35 -331.827876 0.065306 BFGS: 8720 16:28:36 -331.834346 0.068301 BFGS: 8721 16:28:36 -331.828372 0.138290 BFGS: 8722 16:28:36 -331.833675 0.035801 BFGS: 8723 16:28:37 -331.827880 0.065331 BFGS: 8724 16:28:37 -331.839359 0.076703 BFGS: 8725 16:28:37 -331.828375 0.138383 BFGS: 8726 16:28:37 -331.833676 0.035804 BFGS: 8727 16:28:38 -331.827882 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-331.834348 0.068374 BFGS: 8777 16:28:51 -331.828372 0.138296 BFGS: 8778 16:28:51 -331.833674 0.035810 BFGS: 8779 16:28:52 -331.827883 0.065344 BFGS: 8780 16:28:52 -331.839360 0.076588 BFGS: 8781 16:28:52 -331.833381 0.036127 BFGS: 8782 16:28:53 -331.833677 0.035808 BFGS: 8783 16:28:53 -331.827879 0.065353 BFGS: 8784 16:28:53 -331.839357 0.075223 BFGS: 8785 16:28:54 -331.833382 0.036101 BFGS: 8786 16:28:54 -331.833678 0.035795 BFGS: 8787 16:28:54 -331.827876 0.065307 BFGS: 8788 16:28:54 -331.834346 0.068301 BFGS: 8789 16:28:55 -331.828372 0.138291 BFGS: 8790 16:28:55 -331.833675 0.035801 BFGS: 8791 16:28:55 -331.827880 0.065330 BFGS: 8792 16:28:55 -331.839359 0.076692 BFGS: 8793 16:28:55 -331.828375 0.138385 BFGS: 8794 16:28:55 -331.833676 0.035804 BFGS: 8795 16:28:56 -331.827882 0.065352 BFGS: 8796 16:28:56 -331.839358 0.074164 BFGS: 8797 16:28:56 -331.833381 0.036109 BFGS: 8798 16:28:56 -331.833677 0.035805 BFGS: 8799 16:28:56 -331.827878 0.065360 BFGS: 8800 16:28:56 -331.834347 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9847 16:33:11 -331.827882 0.065334 BFGS: 9848 16:33:11 -331.839359 0.076113 BFGS: 9849 16:33:11 -331.828375 0.138411 BFGS: 9850 16:33:11 -331.833676 0.035809 BFGS: 9851 16:33:12 -331.827883 0.065345 BFGS: 9852 16:33:12 -331.834349 0.068415 BFGS: 9853 16:33:12 -331.828371 0.138317 BFGS: 9854 16:33:12 -331.833673 0.035815 BFGS: 9855 16:33:12 -331.827884 0.065338 BFGS: 9856 16:33:13 -331.839361 0.076565 BFGS: 9857 16:33:13 -331.833380 0.036138 BFGS: 9858 16:33:13 -331.833676 0.035811 BFGS: 9859 16:33:13 -331.827880 0.065345 BFGS: 9860 16:33:13 -331.839358 0.075721 BFGS: 9861 16:33:14 -331.833382 0.036120 BFGS: 9862 16:33:14 -331.833678 0.035800 BFGS: 9863 16:33:14 -331.827877 0.065310 BFGS: 9864 16:33:14 -331.834346 0.068313 BFGS: 9865 16:33:14 -331.828372 0.138307 BFGS: 9866 16:33:15 -331.833675 0.035804 BFGS: 9867 16:33:15 -331.827880 0.065322 BFGS: 9868 16:33:15 -331.839359 0.076693 BFGS: 9869 16:33:15 -331.828376 0.138399 BFGS: 9870 16:33:15 -331.833676 0.035806 BFGS: 9871 16:33:16 -331.827882 0.065338 BFGS: 9872 16:33:16 -331.839358 0.074792 BFGS: 9873 16:33:16 -331.833382 0.036119 BFGS: 9874 16:33:16 -331.833678 0.035806 BFGS: 9875 16:33:16 -331.827879 0.065343 BFGS: 9876 16:33:17 -331.834347 0.068337 BFGS: 9877 16:33:17 -331.828372 0.138307 BFGS: 9878 16:33:17 -331.833674 0.035807 BFGS: 9879 16:33:17 -331.827881 0.065329 BFGS: 9880 16:33:18 -331.839359 0.076452 BFGS: 9881 16:33:18 -331.833381 0.036115 BFGS: 9882 16:33:18 -331.833677 0.035800 BFGS: 9883 16:33:18 -331.827878 0.065305 BFGS: 9884 16:33:18 -331.839356 0.073740 BFGS: 9885 16:33:19 -331.833381 0.036109 BFGS: 9886 16:33:19 -331.833678 0.035796 BFGS: 9887 16:33:19 -331.827876 0.065324 BFGS: 9888 16:33:19 -331.834346 0.068301 BFGS: 9889 16:33:19 -331.828372 0.138305 BFGS: 9890 16:33:20 -331.833675 0.035802 BFGS: 9891 16:33:20 -331.827880 0.065324 BFGS: 9892 16:33:20 -331.839358 0.076656 BFGS: 9893 16:33:20 -331.828375 0.138400 BFGS: 9894 16:33:20 -331.833676 0.035804 BFGS: 9895 16:33:21 -331.827882 0.065340 BFGS: 9896 16:33:21 -331.839358 0.074567 BFGS: 9897 16:33:21 -331.833381 0.036110 BFGS: 9898 16:33:21 -331.833678 0.035803 BFGS: 9899 16:33:21 -331.827878 0.065330 BFGS: 9900 16:33:22 -331.834347 0.068332 BFGS: 9901 16:33:22 -331.828372 0.138310 BFGS: 9902 16:33:22 -331.833674 0.035806 BFGS: 9903 16:33:22 -331.827881 0.065330 BFGS: 9904 16:33:23 -331.839359 0.076317 BFGS: 9905 16:33:23 -331.828375 0.138408 BFGS: 9906 16:33:23 -331.833676 0.035807 BFGS: 9907 16:33:23 -331.827882 0.065343 BFGS: 9908 16:33:23 -331.839359 0.072809 BFGS: 9909 16:33:24 -331.833381 0.036108 BFGS: 9910 16:33:24 -331.833677 0.035806 BFGS: 9911 16:33:24 -331.827879 0.065352 BFGS: 9912 16:33:24 -331.834347 0.068349 BFGS: 9913 16:33:24 -331.828371 0.138309 BFGS: 9914 16:33:24 -331.833674 0.035809 BFGS: 9915 16:33:24 -331.827882 0.065333 BFGS: 9916 16:33:25 -331.839359 0.076126 BFGS: 9917 16:33:25 -331.828375 0.138412 BFGS: 9918 16:33:25 -331.833676 0.035809 BFGS: 9919 16:33:25 -331.827883 0.065345 BFGS: 9920 16:33:25 -331.834349 0.068414 BFGS: 9921 16:33:25 -331.828371 0.138318 BFGS: 9922 16:33:26 -331.833673 0.035815 BFGS: 9923 16:33:26 -331.827884 0.065338 BFGS: 9924 16:33:26 -331.839361 0.076586 BFGS: 9925 16:33:26 -331.833380 0.036137 BFGS: 9926 16:33:26 -331.833676 0.035811 BFGS: 9927 16:33:26 -331.827880 0.065343 BFGS: 9928 16:33:27 -331.839358 0.075741 BFGS: 9929 16:33:27 -331.833382 0.036117 BFGS: 9930 16:33:27 -331.833678 0.035799 BFGS: 9931 16:33:27 -331.827877 0.065304 BFGS: 9932 16:33:27 -331.834346 0.068310 BFGS: 9933 16:33:27 -331.828372 0.138308 BFGS: 9934 16:33:28 -331.833675 0.035804 BFGS: 9935 16:33:28 -331.827880 0.065321 BFGS: 9936 16:33:28 -331.839359 0.076684 BFGS: 9937 16:33:28 -331.828376 0.138400 BFGS: 9938 16:33:28 -331.833676 0.035806 BFGS: 9939 16:33:28 -331.827882 0.065337 BFGS: 9940 16:33:29 -331.839358 0.074866 BFGS: 9941 16:33:29 -331.833382 0.036119 BFGS: 9942 16:33:29 -331.833678 0.035806 BFGS: 9943 16:33:29 -331.827879 0.065341 BFGS: 9944 16:33:29 -331.834347 0.068336 BFGS: 9945 16:33:29 -331.828372 0.138308 BFGS: 9946 16:33:29 -331.833674 0.035807 BFGS: 9947 16:33:29 -331.827881 0.065328 BFGS: 9948 16:33:30 -331.839359 0.076470 BFGS: 9949 16:33:30 -331.833381 0.036110 BFGS: 9950 16:33:30 -331.833677 0.035799 BFGS: 9951 16:33:30 -331.827877 0.065293 BFGS: 9952 16:33:30 -331.839356 0.072192 BFGS: 9953 16:33:30 -331.833381 0.036103 BFGS: 9954 16:33:31 -331.833678 0.035796 BFGS: 9955 16:33:31 -331.827876 0.065335 BFGS: 9956 16:33:31 -331.839355 0.074131 BFGS: 9957 16:33:31 -331.828377 0.138439 BFGS: 9958 16:33:31 -331.833678 0.035799 BFGS: 9959 16:33:31 -331.827879 0.065332 BFGS: 9960 16:33:31 -331.834347 0.068344 BFGS: 9961 16:33:32 -331.828372 0.138314 BFGS: 9962 16:33:32 -331.833674 0.035809 BFGS: 9963 16:33:32 -331.827882 0.065336 BFGS: 9964 16:33:32 -331.839359 0.074260 BFGS: 9965 16:33:32 -331.833380 0.036107 BFGS: 9966 16:33:32 -331.833677 0.035801 BFGS: 9967 16:33:33 -331.827878 0.065326 BFGS: 9968 16:33:33 -331.834347 0.068348 BFGS: 9969 16:33:33 -331.828371 0.138312 BFGS: 9970 16:33:33 -331.833674 0.035807 BFGS: 9971 16:33:33 -331.827881 0.065331 BFGS: 9972 16:33:33 -331.839359 0.076423 BFGS: 9973 16:33:33 -331.828375 0.138408 BFGS: 9974 16:33:34 -331.833676 0.035808 BFGS: 9975 16:33:34 -331.827882 0.065344 BFGS: 9976 16:33:34 -331.839359 0.073969 BFGS: 9977 16:33:34 -331.833381 0.036116 BFGS: 9978 16:33:34 -331.833677 0.035807 BFGS: 9979 16:33:34 -331.827879 0.065343 BFGS: 9980 16:33:34 -331.834347 0.068349 BFGS: 9981 16:33:35 -331.828371 0.138311 BFGS: 9982 16:33:35 -331.833674 0.035809 BFGS: 9983 16:33:35 -331.827882 0.065332 BFGS: 9984 16:33:35 -331.839359 0.076206 BFGS: 9985 16:33:35 -331.828375 0.138411 BFGS: 9986 16:33:35 -331.833676 0.035809 BFGS: 9987 16:33:35 -331.827883 0.065344 BFGS: 9988 16:33:36 -331.839359 0.069326 BFGS: 9989 16:33:36 -331.833379 0.036087 BFGS: 9990 16:33:36 -331.833676 0.035806 BFGS: 9991 16:33:36 -331.827879 0.065365 BFGS: 9992 16:33:36 -331.839357 0.074412 BFGS: 9993 16:33:36 -331.833381 0.036106 BFGS: 9994 16:33:36 -331.833678 0.035799 BFGS: 9995 16:33:37 -331.827876 0.065292 BFGS: 9996 16:33:37 -331.834346 0.068305 BFGS: 9997 16:33:37 -331.828371 0.138313 BFGS: 9998 16:33:37 -331.833674 0.035806 BFGS: 9999 16:33:37 -331.827880 0.065328 BFGS: 10000 16:33:37 -331.839359 0.068811 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.054223344728572764 eV/Angstrom Maximum stress component: 0.0003313585946696538 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.81578503 0.19996988 0.29580109] [0.18421497 0.69996988 0.20419891] [0.18421497 0.80003012 0.70419891] [0.81578503 0.30003012 0.79580109] [0.47103717 0.97812329 0.31946066] [0.52896283 0.47812329 0.18053934] [0.52896283 0.02187671 0.68053934] [0.47103717 0.52187671 0.81946066] [0.19595249 0.93155191 0.95125596] [0.80404751 0.43155191 0.54874404] [0.80404751 0.06844809 0.04874404] [0.19595249 0.56844809 0.45125596] [0.00882076 0.16953505 0.52912899] [0.99117924 0.66953505 0.97087101] [0.99117924 0.83046495 0.47087101] [0.00882076 0.33046495 0.02912899] [0.61256011 0.05929573 0.4644849 ] [0.38743989 0.55929573 0.0355151 ] [0.38743989 0.94070427 0.5355151 ] [0.61256011 0.44070427 0.9644849 ] [0.30741884 0.8236398 0.02324912] [0.69258116 0.3236398 0.47675088] [0.69258116 0.1763602 0.97675088] [0.30741884 0.6763602 0.52324912] [0.99389178 0.90013153 0.82811594] [0.00610822 0.40013153 0.67188406] [0.00610822 0.09986847 0.17188406] [0.99389178 0.59986847 0.32811594] [0.14708764 0.98178754 0.84373616] [0.85291236 0.48178754 0.65626384] [0.85291236 0.01821246 0.15626384] [0.14708764 0.51821246 0.34373616] [0.58868023 0.87042618 0.40236182] [0.41131977 0.37042618 0.09763818] [0.41131977 0.12957382 0.59763818] [0.58868023 0.62957382 0.90236182] [0.2969596 0.95766095 0.23478916] [0.7030404 0.45766095 0.26521084] [0.7030404 0.04233905 0.76521084] [0.2969596 0.54233905 0.73478916] [0.60679259 0.06077462 0.28368085] [0.39320741 0.56077462 0.21631915] [0.39320741 0.93922538 0.71631915] [0.60679259 0.43922538 0.78368085] [0.19251827 0.15387377 0.02867211] [0.80748173 0.65387377 0.47132789] [0.80748173 0.84612623 0.97132789] [0.19251827 0.34612623 0.52867211] [0.41239095 0.1643323 0.90971483] [0.58760905 0.6643323 0.59028517] [0.58760905 0.8356677 0.09028517] [0.41239095 0.3356677 0.40971483] [0.36833256 0.04148826 0.14539266] [0.63166744 0.54148826 0.35460734] [0.63166744 0.95851174 0.85460734] [0.36833256 0.45851174 0.64539266] [0.90974632 0.10410852 0.53048464] [0.09025368 0.60410852 0.96951536] [0.09025368 0.89589148 0.46951536] [0.90974632 0.39589148 0.03048464] [0.27296968 0.21705577 0.71664897] [0.72703032 0.71705577 0.78335103] [0.72703032 0.78294423 0.28335103] [0.27296968 0.28294423 0.21664897] [0.90100977 0.28511638 0.28933867] [0.09899023 0.78511638 0.21066133] [0.09899023 0.71488362 0.71066133] [0.90100977 0.21488362 0.78933867] [0.56220092 0.13520119 0.11291967] [0.43779908 0.63520119 0.38708033] [0.43779908 0.86479881 0.88708033] [0.56220092 0.36479881 0.61291967]] cellpar = Cell([[11.85647566748061, -3.4349983991888986e-18, -0.24940713083107396], [-4.4826167464929065e-18, 8.740710317828336, 2.4383915910253923e-17], [-12.781009828240457, 1.6464804386146196e-17, 5.906274593794509]]) forces = [[-1.50604307e-04 1.05359494e-04 2.02299663e-04] [ 1.50604307e-04 1.05359494e-04 -2.02299663e-04] [ 1.50604307e-04 -1.05359494e-04 -2.02299663e-04] [-1.50604307e-04 -1.05359494e-04 2.02299663e-04] [ 3.59567352e-04 -1.02607583e-04 -5.31607115e-04] [-3.59567352e-04 -1.02607583e-04 5.31607115e-04] [-3.59567352e-04 1.02607583e-04 5.31607115e-04] [ 3.59567352e-04 1.02607583e-04 -5.31607115e-04] [-4.63971572e-02 5.42233447e-02 2.04220092e-02] [ 4.63971572e-02 5.42233447e-02 -2.04220092e-02] [ 4.63971572e-02 -5.42233447e-02 -2.04220092e-02] [-4.63971572e-02 -5.42233447e-02 2.04220092e-02] [ 1.42277324e-03 1.25191519e-03 1.79684766e-03] [-1.42277324e-03 1.25191519e-03 -1.79684766e-03] [-1.42277324e-03 -1.25191519e-03 -1.79684766e-03] [ 1.42277324e-03 -1.25191519e-03 1.79684766e-03] [-9.21571768e-07 -9.91420458e-07 6.12567474e-07] [ 9.21571768e-07 -9.91420458e-07 -6.12567474e-07] [ 9.21571768e-07 9.91420458e-07 -6.12567474e-07] [-9.21571768e-07 9.91420458e-07 6.12567474e-07] [-1.47007370e-03 3.47448333e-03 -1.59236056e-03] [ 1.47007370e-03 3.47448333e-03 1.59236056e-03] [ 1.47007370e-03 -3.47448333e-03 1.59236056e-03] [-1.47007370e-03 -3.47448333e-03 -1.59236056e-03] [ 3.08452075e-03 9.79372598e-04 2.51793697e-03] [-3.08452075e-03 9.79372598e-04 -2.51793697e-03] [-3.08452075e-03 -9.79372598e-04 -2.51793697e-03] [ 3.08452075e-03 -9.79372598e-04 2.51793697e-03] [-2.91758500e-03 -1.62388051e-03 2.40295594e-03] [ 2.91758500e-03 -1.62388051e-03 -2.40295594e-03] [ 2.91758500e-03 1.62388051e-03 -2.40295594e-03] [-2.91758500e-03 1.62388051e-03 2.40295594e-03] [-6.32298595e-07 -1.62815135e-06 -1.99596917e-07] [ 6.32298595e-07 -1.62815135e-06 1.99596917e-07] [ 6.32298595e-07 1.62815135e-06 1.99596917e-07] [-6.32298595e-07 1.62815135e-06 -1.99596917e-07] [ 5.92213007e-07 1.68528884e-06 -1.61094193e-06] [-5.92213007e-07 1.68528884e-06 1.61094193e-06] [-5.92213007e-07 -1.68528884e-06 1.61094193e-06] [ 5.92213007e-07 -1.68528884e-06 -1.61094193e-06] [ 5.57257028e-06 -1.42117486e-06 -3.62998168e-06] [-5.57257028e-06 -1.42117486e-06 3.62998168e-06] [-5.57257028e-06 1.42117486e-06 3.62998168e-06] [ 5.57257028e-06 1.42117486e-06 -3.62998168e-06] [-4.73696405e-06 9.45099871e-06 5.77054194e-06] [ 4.73696405e-06 9.45099871e-06 -5.77054194e-06] [ 4.73696405e-06 -9.45099871e-06 -5.77054194e-06] [-4.73696405e-06 -9.45099871e-06 5.77054194e-06] [-6.06524814e-04 1.05596905e-03 -4.27290713e-04] [ 6.06524814e-04 1.05596905e-03 4.27290713e-04] [ 6.06524814e-04 -1.05596905e-03 4.27290713e-04] [-6.06524814e-04 -1.05596905e-03 -4.27290713e-04] [ 1.47067863e-02 -3.21527970e-02 -3.70596864e-02] [-1.47067863e-02 -3.21527970e-02 3.70596864e-02] [-1.47067863e-02 3.21527970e-02 3.70596864e-02] [ 1.47067863e-02 3.21527970e-02 -3.70596864e-02] [-6.04757407e-04 -4.02414418e-04 -6.31634461e-05] [ 6.04757407e-04 -4.02414418e-04 6.31634461e-05] [ 6.04757407e-04 4.02414418e-04 6.31634461e-05] [-6.04757407e-04 4.02414418e-04 -6.31634461e-05] [-2.44436722e-02 1.30088202e-02 -2.23829936e-02] [ 2.44436722e-02 1.30088202e-02 2.23829936e-02] [ 2.44436722e-02 -1.30088202e-02 2.23829936e-02] [-2.44436722e-02 -1.30088202e-02 -2.23829936e-02] [-9.18104013e-03 9.79263910e-03 7.24545450e-03] [ 9.18104013e-03 9.79263910e-03 -7.24545450e-03] [ 9.18104013e-03 -9.79263910e-03 -7.24545450e-03] [-9.18104013e-03 -9.79263910e-03 7.24545450e-03] [-2.74998982e-04 -6.06952194e-04 -1.05491727e-04] [ 2.74998982e-04 -6.06952194e-04 1.05491727e-04] [ 2.74998982e-04 6.06952194e-04 1.05491727e-04] [-2.74998982e-04 6.06952194e-04 -1.05491727e-04]] stress = [-3.31358595e-04 2.53201486e-05 1.03634545e-05 -1.61491666e-22 -3.00585307e-04 -1.49876647e-22] energy per atom = -4.560842714592561 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0