element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_mP18_7_a_5a_a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6674', '0.48440118', '0.9528622', '154.3699', '0.50757975', '0.63150244', '0.82005796', '0.14828176', '0.089698557', '0.14553151', '0.12748044', '0.72978927', '0.097874504', '0.86048638', '0.89046401', '0.96236551', '0.83957193', '0.96138101', '0.75968506', '0.51393966', '0.45879966', '0.74309427', '0.99300966', '0.91526278', '0.99127386', '0.35582606', '0.58223669', '0.793376', '0.65112437', '0.86316392', '0.92554132'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.49242025 0.63150244 0.68752179] [0.85171824 0.08969856 0.00275025] [0.87251956 0.72978927 0.02960594] [0.13951362 0.89046401 0.89812087] [0.16042807 0.96138101 0.07988687] [0.48606034 0.45879966 0.77084539] [0.00699034 0.91526278 0.0017358 ] [0.64417394 0.58223669 0.56245006] [0.34887563 0.86316392 0.72558305]] spacegroup = 7 cell = [[4.211, 0, 0], [0, 4.6829, 0], [1.0839645827447, 0, 9.1477012234416]] ========================================= Step Time Energy fmax BFGS: 0 13:26:10 -70.639442 14.9018 BFGS: 1 13:26:10 -71.230984 10.5257 BFGS: 2 13:26:10 -72.636393 4.2198 BFGS: 3 13:26:11 -73.383178 5.8310 BFGS: 4 13:26:11 -73.998060 9.9346 BFGS: 5 13:26:11 -74.283270 17.4535 BFGS: 6 13:26:12 -73.169472 24.2028 BFGS: 7 13:26:13 -74.785496 5.1620 BFGS: 8 13:26:13 -74.907369 2.9095 BFGS: 9 13:26:13 -74.981590 3.3773 BFGS: 10 13:26:13 -75.023661 0.7981 BFGS: 11 13:26:13 -75.047680 0.7912 BFGS: 12 13:26:13 -75.081996 1.2186 BFGS: 13 13:26:13 -75.113571 1.0318 BFGS: 14 13:26:13 -75.150584 0.4876 BFGS: 15 13:26:13 -75.170088 0.9129 BFGS: 16 13:26:13 -75.188569 1.0632 BFGS: 17 13:26:13 -75.213804 1.0006 BFGS: 18 13:26:13 -75.239797 0.7706 BFGS: 19 13:26:13 -75.260740 0.7238 BFGS: 20 13:26:13 -75.276259 0.5508 BFGS: 21 13:26:13 -75.293451 0.6440 BFGS: 22 13:26:13 -75.302620 0.9627 BFGS: 23 13:26:14 -75.325982 0.8013 BFGS: 24 13:26:14 -75.343700 0.5402 BFGS: 25 13:26:14 -75.366026 0.4247 BFGS: 26 13:26:14 -75.378701 0.4257 BFGS: 27 13:26:14 -75.378568 0.5166 BFGS: 28 13:26:14 -75.403674 0.6723 BFGS: 29 13:26:14 -75.416823 0.4399 BFGS: 30 13:26:14 -75.424261 0.1919 BFGS: 31 13:26:14 -75.431150 0.2374 BFGS: 32 13:26:14 -75.443181 0.2868 BFGS: 33 13:26:14 -75.452937 0.3437 BFGS: 34 13:26:14 -75.461371 0.3864 BFGS: 35 13:26:14 -75.466564 0.2844 BFGS: 36 13:26:14 -75.466857 0.1992 BFGS: 37 13:26:14 -75.471093 0.1866 BFGS: 38 13:26:15 -75.480940 0.2013 BFGS: 39 13:26:15 -75.487333 0.3634 BFGS: 40 13:26:15 -75.493011 0.2908 BFGS: 41 13:26:15 -75.499664 0.3754 BFGS: 42 13:26:15 -75.502522 0.1976 BFGS: 43 13:26:16 -75.506755 0.1570 BFGS: 44 13:26:16 -75.510883 0.2081 BFGS: 45 13:26:16 -75.517684 0.3133 BFGS: 46 13:26:16 -75.525601 0.4155 BFGS: 47 13:26:17 -75.535342 0.4540 BFGS: 48 13:26:17 -75.545640 0.3751 BFGS: 49 13:26:17 -75.554235 0.2458 BFGS: 50 13:26:18 -75.559456 0.2630 BFGS: 51 13:26:18 -75.565017 0.2795 BFGS: 52 13:26:18 -75.570073 0.2583 BFGS: 53 13:26:19 -75.583606 0.2522 BFGS: 54 13:26:19 -75.591666 0.2822 BFGS: 55 13:26:20 -75.604203 0.2719 BFGS: 56 13:26:20 -75.609597 0.2323 BFGS: 57 13:26:21 -75.623424 0.2773 BFGS: 58 13:26:21 -75.629155 0.2620 BFGS: 59 13:26:21 -75.636714 0.2881 BFGS: 60 13:26:22 -75.642709 0.2870 BFGS: 61 13:26:22 -75.647905 0.2895 BFGS: 62 13:26:23 -75.653900 0.2769 BFGS: 63 13:26:23 -75.663964 0.2219 BFGS: 64 13:26:23 -75.668852 0.3365 BFGS: 65 13:26:24 -75.674957 0.4715 BFGS: 66 13:26:24 -75.680925 0.4113 BFGS: 67 13:26:25 -75.691017 0.3051 BFGS: 68 13:26:25 -75.699596 0.3163 BFGS: 69 13:26:26 -75.703809 0.2224 BFGS: 70 13:26:26 -75.708614 0.2111 BFGS: 71 13:26:27 -75.715035 0.1948 BFGS: 72 13:26:27 -75.719848 0.1372 BFGS: 73 13:26:27 -75.722008 0.1695 BFGS: 74 13:26:28 -75.722889 0.1127 BFGS: 75 13:26:28 -75.723797 0.1107 BFGS: 76 13:26:29 -75.724779 0.0877 BFGS: 77 13:26:29 -75.726009 0.0783 BFGS: 78 13:26:30 -75.727238 0.0778 BFGS: 79 13:26:30 -75.729084 0.0946 BFGS: 80 13:26:31 -75.731788 0.1415 BFGS: 81 13:26:31 -75.733216 0.1765 BFGS: 82 13:26:32 -75.739543 0.1863 BFGS: 83 13:26:32 -75.742998 0.1997 BFGS: 84 13:26:32 -75.746404 0.2033 BFGS: 85 13:26:33 -75.749490 0.2699 BFGS: 86 13:26:33 -75.754264 0.2531 BFGS: 87 13:26:34 -75.757747 0.2863 BFGS: 88 13:26:34 -75.761927 0.3018 BFGS: 89 13:26:34 -75.766892 0.2797 BFGS: 90 13:26:35 -75.770439 0.2697 BFGS: 91 13:26:35 -75.774066 0.2336 BFGS: 92 13:26:35 -75.776603 0.1920 BFGS: 93 13:26:36 -75.779181 0.1341 BFGS: 94 13:26:36 -75.781452 0.1070 BFGS: 95 13:26:37 -75.784800 0.1895 BFGS: 96 13:26:37 -75.787460 0.3805 BFGS: 97 13:26:37 -75.790471 0.4606 BFGS: 98 13:26:38 -75.795854 0.2785 BFGS: 99 13:26:38 -75.799250 0.4405 BFGS: 100 13:26:39 -75.800513 0.5616 BFGS: 101 13:26:39 -75.804759 0.2041 BFGS: 102 13:26:39 -75.805595 0.2069 BFGS: 103 13:26:39 -75.807370 0.1316 BFGS: 104 13:26:40 -75.809740 0.2921 BFGS: 105 13:26:40 -75.811849 0.2062 BFGS: 106 13:26:41 -75.814702 0.2206 BFGS: 107 13:26:41 -75.818627 0.1989 BFGS: 108 13:26:41 -75.822021 0.2329 BFGS: 109 13:26:42 -75.825430 0.2465 BFGS: 110 13:26:42 -75.829323 0.2580 BFGS: 111 13:26:42 -75.832041 0.2464 BFGS: 112 13:26:43 -75.835733 0.2506 BFGS: 113 13:26:43 -75.838170 0.3057 BFGS: 114 13:26:44 -75.845592 0.2080 BFGS: 115 13:26:44 -75.848928 0.2341 BFGS: 116 13:26:44 -75.852678 0.2595 BFGS: 117 13:26:45 -75.853722 0.0627 BFGS: 118 13:26:45 -75.854244 0.0614 BFGS: 119 13:26:45 -75.854761 0.1070 BFGS: 120 13:26:45 -75.855593 0.1105 BFGS: 121 13:26:45 -75.856406 0.1548 BFGS: 122 13:26:45 -75.856983 0.1099 BFGS: 123 13:26:45 -75.857182 0.0519 BFGS: 124 13:26:46 -75.857302 0.0415 BFGS: 125 13:26:46 -75.857423 0.0380 BFGS: 126 13:26:47 -75.857538 0.0476 BFGS: 127 13:26:47 -75.857666 0.0489 BFGS: 128 13:26:48 -75.857841 0.0402 BFGS: 129 13:26:48 -75.853922 0.0533 BFGS: 130 13:26:48 -75.858123 0.1004 BFGS: 131 13:26:49 -75.858653 0.0892 BFGS: 132 13:26:49 -75.859899 0.0763 BFGS: 133 13:26:49 -75.860148 0.0769 BFGS: 134 13:26:50 -75.860346 0.0794 BFGS: 135 13:26:50 -75.860552 0.0689 BFGS: 136 13:26:50 -75.860748 0.0473 BFGS: 137 13:26:51 -75.860974 0.0358 BFGS: 138 13:26:51 -75.861322 0.0514 BFGS: 139 13:26:51 -75.861452 0.0789 BFGS: 140 13:26:52 -75.861534 0.0821 BFGS: 141 13:26:52 -75.861621 0.0761 BFGS: 142 13:26:53 -75.861722 0.0455 BFGS: 143 13:26:53 -75.861814 0.0307 BFGS: 144 13:26:54 -75.861877 0.0316 BFGS: 145 13:26:54 -75.861925 0.0311 BFGS: 146 13:26:55 -75.862001 0.0382 BFGS: 147 13:26:55 -75.862190 0.0598 BFGS: 148 13:26:55 -75.861325 0.0914 BFGS: 149 13:26:56 -75.862446 0.1090 BFGS: 150 13:26:56 -75.863884 0.1502 BFGS: 151 13:26:57 -75.865640 0.1460 BFGS: 152 13:26:57 -75.868118 0.1525 BFGS: 153 13:26:58 -75.869573 0.1503 BFGS: 154 13:26:58 -75.871432 0.1591 BFGS: 155 13:26:58 -75.873210 0.1466 BFGS: 156 13:26:59 -75.873501 0.1815 BFGS: 157 13:26:59 -75.876910 0.1783 BFGS: 158 13:27:00 -75.880414 0.2067 BFGS: 159 13:27:00 -75.876572 0.2354 BFGS: 160 13:27:00 -75.878493 0.2117 BFGS: 161 13:27:01 -75.880935 0.1723 BFGS: 162 13:27:01 -75.884523 0.1797 BFGS: 163 13:27:01 -75.886721 0.4376 BFGS: 164 13:27:02 -75.888994 0.1698 BFGS: 165 13:27:02 -75.890766 0.1653 BFGS: 166 13:27:02 -75.893135 0.2202 BFGS: 167 13:27:03 -75.898211 0.1998 BFGS: 168 13:27:03 -75.899135 0.2231 BFGS: 169 13:27:04 -75.902537 0.1241 BFGS: 170 13:27:04 -75.907291 0.1632 BFGS: 171 13:27:04 -75.914564 0.2384 BFGS: 172 13:27:05 -75.917482 0.2367 BFGS: 173 13:27:05 -75.921743 0.3233 BFGS: 174 13:27:05 -75.924009 0.2288 BFGS: 175 13:27:06 -75.925989 0.2510 BFGS: 176 13:27:06 -75.928179 0.0953 BFGS: 177 13:27:06 -75.929544 0.0736 BFGS: 178 13:27:07 -75.930359 0.0761 BFGS: 179 13:27:07 -75.931035 0.0815 BFGS: 180 13:27:08 -75.931637 0.1201 BFGS: 181 13:27:08 -75.932927 0.0963 BFGS: 182 13:27:08 -75.934042 0.2199 BFGS: 183 13:27:09 -75.935034 0.2375 BFGS: 184 13:27:10 -75.936988 0.2553 BFGS: 185 13:27:10 -75.936672 0.2499 BFGS: 186 13:27:10 -75.937990 0.1621 BFGS: 187 13:27:11 -75.938758 0.1311 BFGS: 188 13:27:12 -75.939614 0.1487 BFGS: 189 13:27:12 -75.942106 0.2002 BFGS: 190 13:27:12 -75.946471 0.1813 BFGS: 191 13:27:13 -75.946766 0.0798 BFGS: 192 13:27:13 -75.947265 0.0846 BFGS: 193 13:27:14 -75.947727 0.0764 BFGS: 194 13:27:14 -75.947968 0.0580 BFGS: 195 13:27:15 -75.948261 0.0841 BFGS: 196 13:27:15 -75.948462 0.0941 BFGS: 197 13:27:16 -75.948586 0.0831 BFGS: 198 13:27:16 -75.948849 0.0917 BFGS: 199 13:27:16 -75.946073 0.1145 BFGS: 200 13:27:17 -75.946559 0.1161 BFGS: 201 13:27:17 -75.946893 0.0841 BFGS: 202 13:27:18 -75.947261 0.0538 BFGS: 203 13:27:18 -75.944708 0.0518 BFGS: 204 13:27:19 -75.944745 0.0481 BFGS: 205 13:27:19 -75.944785 0.0466 BFGS: 206 13:27:19 -75.944809 0.0448 BFGS: 207 13:27:20 -75.944878 0.0521 BFGS: 208 13:27:20 -75.945010 0.0865 BFGS: 209 13:27:21 -75.945349 0.1379 BFGS: 210 13:27:21 -75.944951 0.1759 BFGS: 211 13:27:21 -75.945506 0.1926 BFGS: 212 13:27:21 -75.946196 0.2010 BFGS: 213 13:27:22 -75.946967 0.2012 BFGS: 214 13:27:22 -75.947792 0.1960 BFGS: 215 13:27:23 -75.948623 0.1846 BFGS: 216 13:27:23 -75.949424 0.1689 BFGS: 217 13:27:23 -75.945073 0.1522 BFGS: 218 13:27:24 -75.946442 0.1350 BFGS: 219 13:27:24 -75.946929 0.1190 BFGS: 220 13:27:25 -75.947470 0.0928 BFGS: 221 13:27:25 -75.947703 0.0564 BFGS: 222 13:27:25 -75.947762 0.0393 BFGS: 223 13:27:26 -75.947797 0.0342 BFGS: 224 13:27:26 -75.947803 0.0332 BFGS: 225 13:27:26 -75.947815 0.0326 BFGS: 226 13:27:26 -75.947830 0.0324 BFGS: 227 13:27:27 -75.947850 0.0319 BFGS: 228 13:27:27 -75.947875 0.0320 BFGS: 229 13:27:27 -75.948799 0.0784 BFGS: 230 13:27:27 -75.947900 0.0829 BFGS: 231 13:27:27 -75.947939 0.0369 BFGS: 232 13:27:28 -75.947977 0.0358 BFGS: 233 13:27:28 -75.948321 0.0790 BFGS: 234 13:27:29 -75.948512 0.0825 BFGS: 235 13:27:29 -75.948903 0.0562 BFGS: 236 13:27:29 -75.949099 0.0635 BFGS: 237 13:27:30 -75.949220 0.0470 BFGS: 238 13:27:30 -75.949264 0.0208 BFGS: 239 13:27:30 -75.949283 0.0181 BFGS: 240 13:27:31 -75.949295 0.0200 BFGS: 241 13:27:32 -75.949308 0.0183 BFGS: 242 13:27:32 -75.949324 0.0152 BFGS: 243 13:27:32 -75.949345 0.0147 BFGS: 244 13:27:32 -75.949379 0.0193 BFGS: 245 13:27:33 -75.949435 0.0229 BFGS: 246 13:27:33 -75.949516 0.0260 BFGS: 247 13:27:34 -75.949598 0.0188 BFGS: 248 13:27:34 -75.949622 0.0140 BFGS: 249 13:27:34 -75.950349 0.0380 BFGS: 250 13:27:34 -75.950400 0.0173 BFGS: 251 13:27:34 -75.950400 0.0161 BFGS: 252 13:27:34 -75.950398 0.0159 BFGS: 253 13:27:34 -75.950400 0.0159 BFGS: 254 13:27:34 -75.950401 0.0159 BFGS: 255 13:27:34 -75.950402 0.0159 BFGS: 256 13:27:34 -75.950403 0.0158 BFGS: 257 13:27:35 -75.950405 0.0158 BFGS: 258 13:27:35 -75.950407 0.0158 BFGS: 259 13:27:35 -75.950412 0.0157 BFGS: 260 13:27:35 -75.950423 0.0182 BFGS: 261 13:27:35 -75.950446 0.0277 BFGS: 262 13:27:35 -75.949738 0.0441 BFGS: 263 13:27:35 -75.949851 0.0650 BFGS: 264 13:27:35 -75.949972 0.0772 BFGS: 265 13:27:35 -75.950110 0.0849 BFGS: 266 13:27:35 -75.950261 0.0901 BFGS: 267 13:27:35 -75.950420 0.0935 BFGS: 268 13:27:35 -75.950588 0.0959 BFGS: 269 13:27:35 -75.950748 0.0976 BFGS: 270 13:27:35 -75.950913 0.0997 BFGS: 271 13:27:35 -75.951082 0.1012 BFGS: 272 13:27:36 -75.951253 0.1023 BFGS: 273 13:27:36 -75.951427 0.1034 BFGS: 274 13:27:36 -75.951603 0.1043 BFGS: 275 13:27:36 -75.951781 0.1052 BFGS: 276 13:27:37 -75.951961 0.1061 BFGS: 277 13:27:37 -75.952143 0.1090 BFGS: 278 13:27:37 -75.951935 0.1453 BFGS: 279 13:27:38 -75.951029 0.1430 BFGS: 280 13:27:38 -75.951271 0.1374 BFGS: 281 13:27:38 -75.951589 0.1331 BFGS: 282 13:27:39 -75.954774 0.1281 BFGS: 283 13:27:39 -75.954611 0.0668 BFGS: 284 13:27:40 -75.954724 0.0662 BFGS: 285 13:27:40 -75.954828 0.0610 BFGS: 286 13:27:40 -75.954925 0.0545 BFGS: 287 13:27:40 -75.955009 0.0452 BFGS: 288 13:27:40 -75.955081 0.0360 BFGS: 289 13:27:40 -75.955154 0.0271 BFGS: 290 13:27:41 -75.955209 0.0256 BFGS: 291 13:27:41 -75.954780 0.0896 BFGS: 292 13:27:41 -75.954519 0.0216 BFGS: 293 13:27:41 -75.954534 0.0221 BFGS: 294 13:27:41 -75.954827 0.0849 BFGS: 295 13:27:41 -75.954865 0.0848 BFGS: 296 13:27:41 -75.954497 0.0209 BFGS: 297 13:27:41 -75.954521 0.0214 BFGS: 298 13:27:41 -75.954543 0.0318 BFGS: 299 13:27:41 -75.954781 0.0856 BFGS: 300 13:27:41 -75.954869 0.0853 BFGS: 301 13:27:41 -75.954499 0.0212 BFGS: 302 13:27:42 -75.954515 0.0210 BFGS: 303 13:27:42 -75.954838 0.0854 BFGS: 304 13:27:42 -75.954524 0.0215 BFGS: 305 13:27:42 -75.954531 0.0220 BFGS: 306 13:27:42 -75.955720 0.0871 BFGS: 307 13:27:42 -75.954542 0.0222 BFGS: 308 13:27:42 -75.954858 0.0857 BFGS: 309 13:27:42 -75.954544 0.0222 BFGS: 310 13:27:42 -75.954546 0.0216 BFGS: 311 13:27:42 -75.954670 0.0938 BFGS: 312 13:27:42 -75.954850 0.0861 BFGS: 313 13:27:42 -75.954486 0.0362 BFGS: 314 13:27:42 -75.954509 0.0290 BFGS: 315 13:27:43 -75.954839 0.0879 BFGS: 316 13:27:43 -75.954523 0.0242 BFGS: 317 13:27:43 -75.954531 0.0215 BFGS: 318 13:27:43 -75.954734 0.0949 BFGS: 319 13:27:43 -75.954540 0.0209 BFGS: 320 13:27:43 -75.954546 0.0208 BFGS: 321 13:27:43 -75.954543 0.1018 BFGS: 322 13:27:43 -75.954834 0.0865 BFGS: 323 13:27:43 -75.954477 0.0323 BFGS: 324 13:27:43 -75.954499 0.0264 BFGS: 325 13:27:43 -75.954791 0.0902 BFGS: 326 13:27:44 -75.954515 0.0227 BFGS: 327 13:27:44 -75.954526 0.0210 BFGS: 328 13:27:44 -75.954638 0.0969 BFGS: 329 13:27:44 -75.954539 0.0208 BFGS: 330 13:27:44 -75.954548 0.0206 BFGS: 331 13:27:44 -75.954386 0.1041 BFGS: 332 13:27:44 -75.954796 0.0875 BFGS: 333 13:27:44 -75.954459 0.0309 BFGS: 334 13:27:44 -75.954485 0.0255 BFGS: 335 13:27:44 -75.954730 0.0909 BFGS: 336 13:27:44 -75.954506 0.0222 BFGS: 337 13:27:45 -75.954520 0.0209 BFGS: 338 13:27:45 -75.954516 0.0981 BFGS: 339 13:27:45 -75.954539 0.0207 BFGS: 340 13:27:45 -75.954848 0.0864 BFGS: 341 13:27:45 -75.954542 0.0207 BFGS: 342 13:27:45 -75.954544 0.0207 BFGS: 343 13:27:46 -75.954420 0.1174 BFGS: 344 13:27:46 -75.954642 0.0888 BFGS: 345 13:27:47 -75.954304 0.0460 BFGS: 346 13:27:47 -75.954368 0.0280 BFGS: 347 13:27:47 -75.954507 0.1005 BFGS: 348 13:27:48 -75.954420 0.0226 BFGS: 349 13:27:48 -75.954460 0.0210 BFGS: 350 13:27:49 -75.954868 0.1067 BFGS: 351 13:27:49 -75.954516 0.0208 BFGS: 352 13:27:50 -75.954792 0.0876 BFGS: 353 13:27:50 -75.954526 0.0207 BFGS: 354 13:27:51 -75.954533 0.0207 BFGS: 355 13:27:51 -75.954040 0.1029 BFGS: 356 13:27:52 -75.954611 0.0880 BFGS: 357 13:27:52 -75.954254 0.0272 BFGS: 358 13:27:53 -75.954328 0.0235 BFGS: 359 13:27:53 -75.954209 0.0940 BFGS: 360 13:27:54 -75.954400 0.0211 BFGS: 361 13:27:54 -75.954458 0.0209 BFGS: 362 13:27:54 -75.953658 0.0978 BFGS: 363 13:27:55 -75.954523 0.0208 BFGS: 364 13:27:55 -75.954756 0.0870 BFGS: 365 13:27:56 -75.954533 0.0208 BFGS: 366 13:27:56 -75.954541 0.0207 BFGS: 367 13:27:56 -75.953659 0.0962 BFGS: 368 13:27:56 -75.954688 0.0875 BFGS: 369 13:27:56 -75.954303 0.0240 BFGS: 370 13:27:56 -75.954360 0.0212 BFGS: 371 13:27:57 -75.954494 0.0917 BFGS: 372 13:27:57 -75.954412 0.0209 BFGS: 373 13:27:57 -75.954455 0.0207 BFGS: 374 13:27:57 -75.954076 0.0939 BFGS: 375 13:27:57 -75.954506 0.0207 BFGS: 376 13:27:57 -75.954547 0.0206 BFGS: 377 13:27:57 -75.953615 0.0956 BFGS: 378 13:27:57 -75.954657 0.0877 BFGS: 379 13:27:57 -75.954315 0.0218 BFGS: 380 13:27:57 -75.954370 0.0209 BFGS: 381 13:27:58 -75.954427 0.0898 BFGS: 382 13:27:58 -75.954424 0.0209 BFGS: 383 13:27:58 -75.954468 0.0208 BFGS: 384 13:27:58 -75.954001 0.0926 BFGS: 385 13:27:58 -75.954520 0.0208 BFGS: 386 13:27:58 -75.954815 0.0865 BFGS: 387 13:27:58 -75.954528 0.0208 BFGS: 388 13:27:58 -75.954535 0.0208 BFGS: 389 13:27:58 -75.953744 0.0940 BFGS: 390 13:27:58 -75.954723 0.0871 BFGS: 391 13:27:58 -75.954313 0.0210 BFGS: 392 13:27:58 -75.954366 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-75.953331 0.0989 BFGS: 9965 14:21:23 -75.954407 0.0206 BFGS: 9966 14:21:23 -75.954460 0.0212 BFGS: 9967 14:21:24 -75.952496 0.1053 BFGS: 9968 14:21:24 -75.954511 0.0222 BFGS: 9969 14:21:24 -75.954579 0.0894 BFGS: 9970 14:21:24 -75.954798 0.0876 BFGS: 9971 14:21:25 -75.954011 0.0228 BFGS: 9972 14:21:25 -75.954148 0.0217 BFGS: 9973 14:21:25 -75.954251 0.0917 BFGS: 9974 14:21:26 -75.954258 0.0210 BFGS: 9975 14:21:26 -75.954333 0.0207 BFGS: 9976 14:21:26 -75.953322 0.0990 BFGS: 9977 14:21:27 -75.954407 0.0206 BFGS: 9978 14:21:27 -75.954460 0.0212 BFGS: 9979 14:21:27 -75.952479 0.1054 BFGS: 9980 14:21:27 -75.954831 0.0874 BFGS: 9981 14:21:28 -75.954000 0.0239 BFGS: 9982 14:21:28 -75.954141 0.0218 BFGS: 9983 14:21:28 -75.954255 0.0917 BFGS: 9984 14:21:28 -75.954253 0.0210 BFGS: 9985 14:21:28 -75.954329 0.0207 BFGS: 9986 14:21:28 -75.953321 0.0989 BFGS: 9987 14:21:28 -75.954405 0.0206 BFGS: 9988 14:21:29 -75.954458 0.0211 BFGS: 9989 14:21:29 -75.952500 0.1051 BFGS: 9990 14:21:29 -75.954509 0.0221 BFGS: 9991 14:21:30 -75.954589 0.0893 BFGS: 9992 14:21:30 -75.954808 0.0875 BFGS: 9993 14:21:30 -75.954008 0.0230 BFGS: 9994 14:21:30 -75.954146 0.0217 BFGS: 9995 14:21:31 -75.954255 0.0917 BFGS: 9996 14:21:31 -75.954256 0.0210 BFGS: 9997 14:21:31 -75.954331 0.0207 BFGS: 9998 14:21:31 -75.953331 0.0988 BFGS: 9999 14:21:31 -75.954406 0.0206 BFGS: 10000 14:21:31 -75.954459 0.0212 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.021729014016350908 eV/Angstrom Maximum stress component: 0.000759853849759413 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.47896766 0.46833975 0.69280642] [0.47896766 0.53166025 0.19280642] [0.98125298 0.33940617 0.94177446] [0.98125298 0.66059383 0.44177446] [0.74450246 0.93854059 0.04531622] [0.74450246 0.06145941 0.54531622] [0.20678646 0.93701539 0.9133081 ] [0.20678646 0.06298461 0.4133081 ] [0.15159488 0.16346233 0.1083999 ] [0.15159488 0.83653767 0.6083999 ] [0.61621049 0.34084423 0.77135083] [0.61621049 0.65915577 0.27135083] [0.03488327 0.110855 0.98509456] [0.03488327 0.889145 0.48509456] [0.50698664 0.36653018 0.55462447] [0.50698664 0.63346982 0.05462447] [0.28151521 0.73494002 0.74582501] [0.28151521 0.26505998 0.24582501]] cellpar = Cell([[3.7436423805551424, 2.6583574205307615e-17, 0.5139886470897678], [8.444586191383191e-18, 3.98409134203737, -4.0359074243080145e-17], [0.708262834846584, -9.026757797200213e-17, 9.131181588341386]]) forces = [[-1.64326649e-03 6.14317621e-03 4.68662060e-03] [-1.64326649e-03 -6.14317621e-03 4.68662060e-03] [-1.99113175e-02 8.40343080e-03 1.01770633e-02] [-1.99113175e-02 -8.40343080e-03 1.01770633e-02] [ 1.33426699e-03 -4.86897489e-04 -3.30642766e-03] [ 1.33426699e-03 4.86897489e-04 -3.30642766e-03] [-6.85837762e-04 1.77403666e-03 2.25235242e-03] [-6.85837762e-04 -1.77403666e-03 2.25235242e-03] [ 1.02521093e-03 1.97952205e-04 3.27857525e-05] [ 1.02521093e-03 -1.97952205e-04 3.27857525e-05] [-8.61499540e-04 1.68466837e-03 -1.37779760e-03] [-8.61499540e-04 -1.68466837e-03 -1.37779760e-03] [-3.95727606e-03 -5.91773838e-03 -8.53073561e-04] [-3.95727606e-03 5.91773838e-03 -8.53073561e-04] [ 2.17290140e-02 5.15950477e-03 -9.50551887e-03] [ 2.17290140e-02 -5.15950477e-03 -9.50551887e-03] [ 2.97070540e-03 -9.32610226e-03 -2.10600440e-03] [ 2.97070540e-03 9.32610226e-03 -2.10600440e-03]] stress = [ 7.59853850e-04 6.66029020e-04 1.26702959e-04 5.14231949e-22 -3.17485318e-04 2.10958209e-22] energy per atom = -4.177277654878427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0