element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D7_mC92_15_2e_4f_2e2f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'y5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4873', '1.7257667', '0.95356592', '76.0083', '0.11423067', '0.55940419', '0.21477929', '0.46788215', '0.78828735', '0.30342109', '0.92802422', '0.95443443', '0.39011233', '0.82482742', '0.85910214', '0.40904559', '0.067581493', '0.82891989', '0.55910348', '0.67130908', '0.80991174', '0.11098933', '0.92793615', '0.61971467', '0.38508263', '0.89453229', '0.86077231', '0.40215415', '0.24676394', '0.6821827', '0.19057575', '0.87624842', '0.50303627', '0.13219159', '0.01278729', '0.62076908'] 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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.88576933 0.25 ] [0. 0.44059581 0.25 ] [0.69657891 0.92802422 0.04556557] [0.60988767 0.82482742 0.14089786] [0.59095441 0.06758149 0.17108011] [0.44089652 0.67130908 0.19008826] [0. 0.78522071 0.25 ] [0. 0.53211785 0.25 ] [0.88901067 0.92793615 0.38028533] [0.61491737 0.89453229 0.13922769] [0. 0.21171265 0.25 ] [0.59784585 0.24676394 0.3178173 ] [0.80942425 0.87624842 0.49696373] [0.86780841 0.01278729 0.37923092]] spacegroup = 15 cell = [[8.4873, 0, 0], [0, 14.6471, 0], [1.9567846904197, 0, 7.8530809186802]] ========================================= Step Time Energy fmax BFGS: 0 22:03:11 -348.313542 13.5751 BFGS: 1 22:03:12 -357.287302 13.4242 BFGS: 2 22:03:12 -364.805524 8.5740 BFGS: 3 22:03:13 -368.525484 8.6569 BFGS: 4 22:03:14 -374.689905 11.1159 BFGS: 5 22:03:15 -378.147206 7.5967 BFGS: 6 22:03:16 -374.837380 17.6647 BFGS: 7 22:03:18 -375.316495 17.1206 BFGS: 8 22:03:19 -379.429164 10.8589 BFGS: 9 22:03:20 -381.491025 10.5478 BFGS: 10 22:03:21 -379.411523 21.7204 BFGS: 11 22:03:22 -382.833261 4.4241 BFGS: 12 22:03:23 -383.393168 3.3352 BFGS: 13 22:03:24 -383.402570 14.1906 BFGS: 14 22:03:25 -383.889063 1.2840 BFGS: 15 22:03:26 -384.041391 1.7950 BFGS: 16 22:03:27 -384.239684 1.9439 BFGS: 17 22:03:29 -384.363019 3.4849 BFGS: 18 22:03:30 -384.445819 2.5227 BFGS: 19 22:03:31 -384.617701 2.0147 BFGS: 20 22:03:32 -384.789341 0.8718 BFGS: 21 22:03:34 -385.118663 1.1963 BFGS: 22 22:03:35 -385.294930 1.4521 BFGS: 23 22:03:38 -385.453005 1.4490 BFGS: 24 22:03:39 -385.591338 1.4146 BFGS: 25 22:03:41 -385.709431 1.2772 BFGS: 26 22:03:42 -385.814693 1.1593 BFGS: 27 22:03:43 -385.916183 1.0132 BFGS: 28 22:03:44 -386.012654 0.8695 BFGS: 29 22:03:45 -386.108846 0.7312 BFGS: 30 22:03:47 -386.202497 0.5894 BFGS: 31 22:03:48 -386.274642 0.6799 BFGS: 32 22:03:49 -386.372051 0.8351 BFGS: 33 22:03:50 -386.472704 0.9817 BFGS: 34 22:03:52 -386.587970 1.1779 BFGS: 35 22:03:54 -386.754028 1.3514 BFGS: 36 22:03:56 -386.967868 1.4308 BFGS: 37 22:03:58 -387.142796 1.4333 BFGS: 38 22:03:59 -387.313989 1.7452 BFGS: 39 22:04:00 -387.548168 2.0302 BFGS: 40 22:04:01 -387.631153 1.9174 BFGS: 41 22:04:02 -387.845326 1.6664 BFGS: 42 22:04:03 -387.958319 0.9624 BFGS: 43 22:04:04 -388.048688 0.7876 BFGS: 44 22:04:05 -388.110735 0.6929 BFGS: 45 22:04:06 -388.178329 0.7423 BFGS: 46 22:04:07 -388.245505 0.6991 BFGS: 47 22:04:08 -388.312219 0.7703 BFGS: 48 22:04:09 -388.379382 0.9098 BFGS: 49 22:04:10 -388.446361 1.0005 BFGS: 50 22:04:11 -388.516012 1.0669 BFGS: 51 22:04:13 -388.582658 1.1069 BFGS: 52 22:04:15 -388.648687 1.1301 BFGS: 53 22:04:17 -388.713951 1.1402 BFGS: 54 22:04:20 -388.778317 1.1406 BFGS: 55 22:04:21 -388.841678 1.1333 BFGS: 56 22:04:22 -388.903949 1.1204 BFGS: 57 22:04:24 -388.965119 1.1023 BFGS: 58 22:04:26 -389.024906 1.0777 BFGS: 59 22:04:27 -389.083604 1.0541 BFGS: 60 22:04:28 -389.144371 1.0289 BFGS: 61 22:04:29 -389.200737 1.0041 BFGS: 62 22:04:30 -389.255818 0.9762 BFGS: 63 22:04:31 -389.309730 0.9488 BFGS: 64 22:04:33 -389.362418 0.9197 BFGS: 65 22:04:34 -389.425147 0.8916 BFGS: 66 22:04:35 -389.475522 0.8624 BFGS: 67 22:04:36 -389.524808 0.8341 BFGS: 68 22:04:38 -389.572935 0.8044 BFGS: 69 22:04:39 -389.622302 0.7773 BFGS: 70 22:04:40 -389.668316 0.7480 BFGS: 71 22:04:41 -389.716358 0.7226 BFGS: 72 22:04:42 -389.775482 0.6923 BFGS: 73 22:04:43 -389.818444 0.6659 BFGS: 74 22:04:45 -389.860267 0.6337 BFGS: 75 22:04:46 -389.905548 0.6147 BFGS: 76 22:04:47 -389.945895 0.5822 BFGS: 77 22:04:48 -389.989083 0.5636 BFGS: 78 22:04:49 -390.027136 0.5311 BFGS: 79 22:04:51 -390.064783 0.5130 BFGS: 80 22:04:53 -390.101356 0.4859 BFGS: 81 22:04:55 -390.154984 0.4657 BFGS: 82 22:04:56 -390.189647 0.4351 BFGS: 83 22:04:57 -390.223943 0.4173 BFGS: 84 22:04:58 -390.257440 0.3952 BFGS: 85 22:04:59 -390.290282 0.3762 BFGS: 86 22:05:00 -390.322365 0.3591 BFGS: 87 22:05:01 -390.353761 0.3526 BFGS: 88 22:05:03 -390.388286 0.3480 BFGS: 89 22:05:04 -390.418191 0.3414 BFGS: 90 22:05:05 -390.447481 0.3370 BFGS: 91 22:05:06 -390.475919 0.3300 BFGS: 92 22:05:07 -390.503799 0.3267 BFGS: 93 22:05:09 -390.530953 0.3185 BFGS: 94 22:05:10 -390.557528 0.3165 BFGS: 95 22:05:11 -390.588783 0.3096 BFGS: 96 22:05:13 -390.614120 0.3071 BFGS: 97 22:05:14 -390.638847 0.3004 BFGS: 98 22:05:15 -390.662978 0.2976 BFGS: 99 22:05:16 -390.696771 0.2912 BFGS: 100 22:05:17 -390.719778 0.2899 BFGS: 101 22:05:19 -390.742218 0.2829 BFGS: 102 22:05:20 -390.765941 0.2809 BFGS: 103 22:05:22 -390.795635 0.2811 BFGS: 104 22:05:22 -390.816796 0.2797 BFGS: 105 22:05:24 -390.837239 0.2692 BFGS: 106 22:05:25 -390.882815 0.2719 BFGS: 107 22:05:26 -390.902272 0.2636 BFGS: 108 22:05:27 -390.923498 0.2618 BFGS: 109 22:05:28 -390.943032 0.2551 BFGS: 110 22:05:30 -390.960976 0.2526 BFGS: 111 22:05:31 -390.978537 0.2568 BFGS: 112 22:05:32 -390.995534 0.2518 BFGS: 113 22:05:33 -391.012239 0.2584 BFGS: 114 22:05:34 -391.028386 0.2522 BFGS: 115 22:05:35 -391.044296 0.2590 BFGS: 116 22:05:36 -391.059658 0.2523 BFGS: 117 22:05:38 -391.074813 0.2582 BFGS: 118 22:05:39 -391.091281 0.2519 BFGS: 119 22:05:40 -391.105749 0.2556 BFGS: 120 22:05:41 -391.119797 0.2510 BFGS: 121 22:05:42 -391.139675 0.2529 BFGS: 122 22:05:43 -391.153200 0.2488 BFGS: 123 22:05:45 -391.166545 0.2484 BFGS: 124 22:05:45 -391.179620 0.2440 BFGS: 125 22:05:46 -391.192538 0.2426 BFGS: 126 22:05:47 -391.205791 0.2371 BFGS: 127 22:05:49 -391.219932 0.2357 BFGS: 128 22:05:50 -391.236224 0.2313 BFGS: 129 22:05:51 -391.248562 0.2260 BFGS: 130 22:05:52 -391.260696 0.2169 BFGS: 131 22:05:52 -391.272968 0.2136 BFGS: 132 22:05:53 -391.284245 0.2111 BFGS: 133 22:05:54 -391.296301 0.2140 BFGS: 134 22:05:56 -391.308297 0.2155 BFGS: 135 22:05:57 -391.320466 0.2179 BFGS: 136 22:05:57 -391.343574 0.2197 BFGS: 137 22:05:58 -391.355894 0.2219 BFGS: 138 22:05:58 -391.368485 0.2237 BFGS: 139 22:06:00 -391.382246 0.2255 BFGS: 140 22:06:00 -391.395466 0.2267 BFGS: 141 22:06:01 -391.407463 0.2282 BFGS: 142 22:06:02 -391.421483 0.2288 BFGS: 143 22:06:03 -391.450528 0.2300 BFGS: 144 22:06:04 -391.468172 0.2301 BFGS: 145 22:06:05 -391.483950 0.2301 BFGS: 146 22:06:06 -391.500153 0.2288 BFGS: 147 22:06:07 -391.517275 0.2279 BFGS: 148 22:06:09 -391.535333 0.2733 BFGS: 149 22:06:09 -391.554251 0.3377 BFGS: 150 22:06:10 -391.576887 0.4015 BFGS: 151 22:06:11 -391.602227 0.4497 BFGS: 152 22:06:12 -391.619779 0.4137 BFGS: 153 22:06:13 -391.636114 0.3397 BFGS: 154 22:06:16 -391.647822 0.2575 BFGS: 155 22:06:17 -391.657975 0.2056 BFGS: 156 22:06:18 -391.667043 0.2026 BFGS: 157 22:06:19 -391.675142 0.2033 BFGS: 158 22:06:20 -391.680700 0.2005 BFGS: 159 22:06:21 -391.679016 0.2006 BFGS: 160 22:06:21 -391.684609 0.1980 BFGS: 161 22:06:23 -391.690775 0.1978 BFGS: 162 22:06:24 -391.696999 0.1954 BFGS: 163 22:06:25 -391.716046 0.1947 BFGS: 164 22:06:26 -391.723712 0.1921 BFGS: 165 22:06:26 -391.732162 0.1909 BFGS: 166 22:06:27 -391.743130 0.1887 BFGS: 167 22:06:28 -391.758662 0.1884 BFGS: 168 22:06:29 -391.771611 0.1888 BFGS: 169 22:06:30 -391.783553 0.2080 BFGS: 170 22:06:31 -391.792411 0.2356 BFGS: 171 22:06:31 -391.803256 0.2561 BFGS: 172 22:06:32 -391.822693 0.2726 BFGS: 173 22:06:34 -391.832611 0.2999 BFGS: 174 22:06:35 -391.843228 0.3062 BFGS: 175 22:06:36 -391.853759 0.3151 BFGS: 176 22:06:37 -391.864264 0.3272 BFGS: 177 22:06:37 -391.874745 0.3361 BFGS: 178 22:06:38 -391.893371 0.3426 BFGS: 179 22:06:39 -391.903755 0.3494 BFGS: 180 22:06:41 -391.924583 0.3521 BFGS: 181 22:06:42 -391.935022 0.3545 BFGS: 182 22:06:44 -391.945554 0.3549 BFGS: 183 22:06:45 -391.957275 0.3544 BFGS: 184 22:06:46 -391.967848 0.3532 BFGS: 185 22:06:47 -391.978453 0.3512 BFGS: 186 22:06:48 -391.989087 0.3488 BFGS: 187 22:06:49 -391.999750 0.3459 BFGS: 188 22:06:51 -392.015428 0.3427 BFGS: 189 22:06:53 -392.026859 0.3391 BFGS: 190 22:06:54 -392.051372 0.3352 BFGS: 191 22:06:57 -392.062036 0.3324 BFGS: 192 22:06:58 -392.072768 0.3296 BFGS: 193 22:06:59 -392.083600 0.3231 BFGS: 194 22:06:59 -392.094242 0.3219 BFGS: 195 22:07:00 -392.105044 0.3176 BFGS: 196 22:07:01 -392.119562 0.3142 BFGS: 197 22:07:02 -392.130470 0.3095 BFGS: 198 22:07:03 -392.135187 0.3053 BFGS: 199 22:07:04 -392.146007 0.3026 BFGS: 200 22:07:05 -392.156970 0.2979 BFGS: 201 22:07:06 -392.167962 0.2936 BFGS: 202 22:07:06 -392.178999 0.2890 BFGS: 203 22:07:07 -392.190064 0.2845 BFGS: 204 22:07:08 -392.201157 0.2800 BFGS: 205 22:07:09 -392.212272 0.2754 BFGS: 206 22:07:10 -392.223406 0.2709 BFGS: 207 22:07:10 -392.234558 0.2663 BFGS: 208 22:07:11 -392.245724 0.2618 BFGS: 209 22:07:12 -392.256903 0.2573 BFGS: 210 22:07:13 -392.268092 0.2528 BFGS: 211 22:07:14 -392.279290 0.2483 BFGS: 212 22:07:14 -392.290494 0.2439 BFGS: 213 22:07:15 -392.301704 0.2405 BFGS: 214 22:07:16 -392.320290 0.2372 BFGS: 215 22:07:16 -392.331426 0.2352 BFGS: 216 22:07:17 -392.342583 0.2317 BFGS: 217 22:07:18 -392.357092 0.2286 BFGS: 218 22:07:19 -392.372262 0.2255 BFGS: 219 22:07:20 -392.384982 0.2224 BFGS: 220 22:07:21 -392.396135 0.2206 BFGS: 221 22:07:22 -392.407305 0.2172 BFGS: 222 22:07:23 -392.418470 0.2147 BFGS: 223 22:07:25 -392.429635 0.2117 BFGS: 224 22:07:27 -392.463830 0.2092 BFGS: 225 22:07:27 -392.475070 0.2173 BFGS: 226 22:07:29 -392.504474 0.2053 BFGS: 227 22:07:29 -392.516624 0.1825 BFGS: 228 22:07:30 -392.527873 0.1717 BFGS: 229 22:07:31 -392.542770 0.1706 BFGS: 230 22:07:32 -392.554421 0.1695 BFGS: 231 22:07:32 -392.569505 0.1694 BFGS: 232 22:07:33 -392.581300 0.1688 BFGS: 233 22:07:34 -392.599499 0.1688 BFGS: 234 22:07:35 -392.611430 0.1691 BFGS: 235 22:07:37 -392.622186 0.1682 BFGS: 236 22:07:38 -392.634209 0.1677 BFGS: 237 22:07:39 -392.646308 0.1669 BFGS: 238 22:07:40 -392.658434 0.1663 BFGS: 239 22:07:41 -392.669818 0.1656 BFGS: 240 22:07:42 -392.681982 0.1647 BFGS: 241 22:07:43 -392.694145 0.1638 BFGS: 242 22:07:44 -392.706298 0.1628 BFGS: 243 22:07:45 -392.718434 0.1618 BFGS: 244 22:07:46 -392.730546 0.1607 BFGS: 245 22:07:48 -392.742628 0.1596 BFGS: 246 22:07:49 -392.754673 0.1583 BFGS: 247 22:07:49 -392.768965 0.1571 BFGS: 248 22:07:51 -392.780975 0.1560 BFGS: 249 22:07:52 -392.795684 0.1547 BFGS: 250 22:07:53 -392.807548 0.1533 BFGS: 251 22:07:55 -392.819349 0.1519 BFGS: 252 22:07:56 -392.831093 0.1504 BFGS: 253 22:07:57 -392.842780 0.1497 BFGS: 254 22:07:59 -392.854412 0.1496 BFGS: 255 22:08:01 -392.865955 0.1495 BFGS: 256 22:08:02 -392.877431 0.1494 BFGS: 257 22:08:04 -392.889561 0.1492 BFGS: 258 22:08:06 -392.900886 0.1491 BFGS: 259 22:08:07 -392.916110 0.1490 BFGS: 260 22:08:10 -392.927207 0.1493 BFGS: 261 22:08:11 -392.938269 0.1490 BFGS: 262 22:08:12 -392.949248 0.1490 BFGS: 263 22:08:13 -392.960156 0.1488 BFGS: 264 22:08:15 -392.970983 0.1487 BFGS: 265 22:08:16 -392.981733 0.1487 BFGS: 266 22:08:17 -392.992399 0.1486 BFGS: 267 22:08:19 -393.002982 0.1485 BFGS: 268 22:08:20 -393.021813 0.4529 BFGS: 269 22:08:21 -393.035934 0.4494 BFGS: 270 22:08:22 -393.047264 0.4457 BFGS: 271 22:08:23 -393.056699 0.4379 BFGS: 272 22:08:24 -393.057681 0.2601 BFGS: 273 22:08:25 -393.070243 0.1519 BFGS: 274 22:08:26 -393.081549 0.1444 BFGS: 275 22:08:27 -393.092015 0.1419 BFGS: 276 22:08:28 -393.101842 0.1404 BFGS: 277 22:08:28 -393.102727 0.1495 BFGS: 278 22:08:30 -393.111739 0.1506 BFGS: 279 22:08:31 -393.120430 0.1531 BFGS: 280 22:08:32 -393.128916 0.1489 BFGS: 281 22:08:33 -393.137257 0.1540 BFGS: 282 22:08:33 -393.146482 0.1588 BFGS: 283 22:08:34 -393.150559 0.1655 BFGS: 284 22:08:36 -393.159636 0.1717 BFGS: 285 22:08:36 -393.171930 0.1821 BFGS: 286 22:08:37 -393.181259 0.1937 BFGS: 287 22:08:38 -393.190887 0.2126 BFGS: 288 22:08:39 -393.200851 0.2298 BFGS: 289 22:08:40 -393.211169 0.2501 BFGS: 290 22:08:42 -393.221918 0.2707 BFGS: 291 22:08:44 -393.230815 0.2226 BFGS: 292 22:08:45 -393.241539 0.2300 BFGS: 293 22:08:47 -393.249623 0.3452 BFGS: 294 22:08:48 -393.241550 0.2496 BFGS: 295 22:08:50 -393.257037 0.3997 BFGS: 296 22:08:51 -393.274907 0.2641 BFGS: 297 22:08:52 -393.289018 0.2687 BFGS: 298 22:08:53 -393.303798 0.2679 BFGS: 299 22:08:53 -393.320268 0.2601 BFGS: 300 22:08:54 -393.339695 0.2520 BFGS: 301 22:08:55 -393.364073 0.2549 BFGS: 302 22:08:57 -393.382705 0.2190 BFGS: 303 22:08:59 -393.399141 0.2124 BFGS: 304 22:09:00 -393.421368 0.2483 BFGS: 305 22:09:00 -393.441917 0.1967 BFGS: 306 22:09:02 -393.444487 0.1897 BFGS: 307 22:09:03 -393.450252 0.1281 BFGS: 308 22:09:04 -393.458192 0.1473 BFGS: 309 22:09:05 -393.465068 0.1650 BFGS: 310 22:09:06 -393.477079 0.1551 BFGS: 311 22:09:08 -393.494884 0.1177 BFGS: 312 22:09:10 -393.500981 0.0929 BFGS: 313 22:09:13 -393.497588 0.0784 BFGS: 314 22:09:14 -393.490663 0.2210 BFGS: 315 22:09:15 -393.494128 0.2351 BFGS: 316 22:09:16 -393.497174 0.2541 BFGS: 317 22:09:17 -393.499818 0.2643 BFGS: 318 22:09:18 -393.515088 0.1243 BFGS: 319 22:09:20 -393.503454 0.2718 BFGS: 320 22:09:21 -393.504732 0.2652 BFGS: 321 22:09:23 -393.519455 0.1235 BFGS: 322 22:09:24 -393.518388 0.2058 BFGS: 323 22:09:25 -393.519383 0.2068 BFGS: 324 22:09:26 -393.520826 0.2215 BFGS: 325 22:09:27 -393.521783 0.2052 BFGS: 326 22:09:28 -393.513447 0.2552 BFGS: 327 22:09:28 -393.514510 0.2572 BFGS: 328 22:09:29 -393.530211 0.1224 BFGS: 329 22:09:30 -393.530722 0.1227 BFGS: 330 22:09:31 -393.515290 0.1227 BFGS: 331 22:09:32 -393.516336 0.1252 BFGS: 332 22:09:32 -393.531507 0.1317 BFGS: 333 22:09:33 -393.533196 0.0954 BFGS: 334 22:09:34 -393.540716 0.1469 BFGS: 335 22:09:35 -393.534530 0.2003 BFGS: 336 22:09:36 -393.533286 0.2277 BFGS: 337 22:09:37 -393.535414 0.2106 BFGS: 338 22:09:38 -393.523441 0.1795 BFGS: 339 22:09:38 -393.525584 0.1926 BFGS: 340 22:09:39 -393.527769 0.1895 BFGS: 341 22:09:40 -393.529998 0.2585 BFGS: 342 22:09:41 -393.545983 0.2777 BFGS: 343 22:09:42 -393.548361 0.3389 BFGS: 344 22:09:43 -393.545274 0.3916 BFGS: 345 22:09:44 -393.536650 0.4107 BFGS: 346 22:09:45 -393.539399 0.3087 BFGS: 347 22:09:46 -393.546839 0.2006 BFGS: 348 22:09:47 -393.551927 0.1994 BFGS: 349 22:09:48 -393.539201 0.2460 BFGS: 350 22:09:49 -393.553294 0.1393 BFGS: 351 22:09:50 -393.549982 0.1843 BFGS: 352 22:09:51 -393.550444 0.0528 BFGS: 353 22:09:52 -393.537305 0.2278 BFGS: 354 22:09:52 -393.551390 0.0707 BFGS: 355 22:09:53 -393.550954 0.0702 BFGS: 356 22:09:54 -393.537838 0.1318 BFGS: 357 22:09:55 -393.551363 0.0985 BFGS: 358 22:09:57 -393.551677 0.0923 BFGS: 359 22:09:58 -393.538589 0.1388 BFGS: 360 22:09:59 -393.552347 0.0481 BFGS: 361 22:10:00 -393.552578 0.0430 BFGS: 362 22:10:01 -393.552846 0.0637 BFGS: 363 22:10:01 -393.531252 0.1813 BFGS: 364 22:10:03 -393.539514 0.1747 BFGS: 365 22:10:04 -393.539655 0.1775 BFGS: 366 22:10:05 -393.553266 0.0506 BFGS: 367 22:10:06 -393.554135 0.0525 BFGS: 368 22:10:07 -393.546591 0.2378 BFGS: 369 22:10:07 -393.546792 0.2371 BFGS: 370 22:10:09 -393.555227 0.0648 BFGS: 371 22:10:09 -393.555548 0.0702 BFGS: 372 22:10:10 -393.547689 0.2465 BFGS: 373 22:10:11 -393.556182 0.0776 BFGS: 374 22:10:12 -393.560830 0.0741 BFGS: 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23:28:41 -393.598695 0.0722 BFGS: 5215 23:28:42 -393.598915 0.0683 BFGS: 5216 23:28:44 -393.576949 0.1408 BFGS: 5217 23:28:44 -393.582000 0.1371 BFGS: 5218 23:28:45 -393.594886 0.0982 BFGS: 5219 23:28:47 -393.597374 0.0840 BFGS: 5220 23:28:48 -393.578222 0.1399 BFGS: 5221 23:28:49 -393.583807 0.1357 BFGS: 5222 23:28:49 -393.593564 0.1049 BFGS: 5223 23:28:50 -393.596325 0.0908 BFGS: 5224 23:28:51 -393.579913 0.1394 BFGS: 5225 23:28:53 -393.598479 0.0748 BFGS: 5226 23:28:54 -393.583402 0.1361 BFGS: 5227 23:28:55 -393.598837 0.0699 BFGS: 5228 23:28:55 -393.598373 0.0610 BFGS: 5229 23:28:56 -393.581430 0.1376 BFGS: 5230 23:28:57 -393.583355 0.1361 BFGS: 5231 23:28:58 -393.594121 0.1019 BFGS: 5232 23:28:59 -393.596688 0.0882 BFGS: 5233 23:29:00 -393.579628 0.1386 BFGS: 5234 23:29:00 -393.598692 0.0722 BFGS: 5235 23:29:01 -393.583090 0.1362 BFGS: 5236 23:29:02 -393.598344 0.0633 BFGS: 5237 23:29:03 -393.583898 0.1356 BFGS: 5238 23:29:04 -393.584153 0.1355 BFGS: 5239 23:29:05 -393.593528 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00:18:37 -393.576983 0.1406 BFGS: 9958 00:18:38 -393.582012 0.1370 BFGS: 9959 00:18:38 -393.595140 0.0968 BFGS: 9960 00:18:38 -393.597481 0.0832 BFGS: 9961 00:18:39 -393.578417 0.1397 BFGS: 9962 00:18:39 -393.583791 0.1357 BFGS: 9963 00:18:39 -393.593824 0.1035 BFGS: 9964 00:18:40 -393.596439 0.0899 BFGS: 9965 00:18:40 -393.580058 0.1386 BFGS: 9966 00:18:40 -393.598497 0.0746 BFGS: 9967 00:18:40 -393.583436 0.1360 BFGS: 9968 00:18:41 -393.598841 0.0699 BFGS: 9969 00:18:41 -393.598371 0.0613 BFGS: 9970 00:18:42 -393.581384 0.1376 BFGS: 9971 00:18:42 -393.583342 0.1361 BFGS: 9972 00:18:42 -393.594247 0.1014 BFGS: 9973 00:18:43 -393.596746 0.0879 BFGS: 9974 00:18:43 -393.579704 0.1387 BFGS: 9975 00:18:43 -393.598701 0.0721 BFGS: 9976 00:18:44 -393.583107 0.1362 BFGS: 9977 00:18:44 -393.598346 0.0632 BFGS: 9978 00:18:44 -393.583901 0.1356 BFGS: 9979 00:18:45 -393.584152 0.1355 BFGS: 9980 00:18:45 -393.593626 0.1044 BFGS: 9981 00:18:45 -393.596253 0.0909 BFGS: 9982 00:18:46 -393.580473 0.1384 BFGS: 9983 00:18:46 -393.598326 0.0763 BFGS: 9984 00:18:46 -393.583752 0.1357 BFGS: 9985 00:18:46 -393.598684 0.0724 BFGS: 9986 00:18:47 -393.598893 0.0689 BFGS: 9987 00:18:47 -393.576586 0.1409 BFGS: 9988 00:18:47 -393.581899 0.1371 BFGS: 9989 00:18:47 -393.595255 0.0961 BFGS: 9990 00:18:47 -393.597559 0.0826 BFGS: 9991 00:18:47 -393.578337 0.1397 BFGS: 9992 00:18:47 -393.583695 0.1358 BFGS: 9993 00:18:47 -393.593932 0.1029 BFGS: 9994 00:18:47 -393.596513 0.0894 BFGS: 9995 00:18:47 -393.579993 0.1386 BFGS: 9996 00:18:48 -393.598542 0.0741 BFGS: 9997 00:18:48 -393.583368 0.1360 BFGS: 9998 00:18:48 -393.598879 0.0692 BFGS: 9999 00:18:48 -393.584146 0.1355 BFGS: 10000 00:18:48 -393.598946 0.0675 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05650451002522417 eV/Angstrom Maximum stress component: 0.0010063770066661257 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.00000000e+00 8.72977654e-01 2.50000000e-01] [5.00000000e-01 3.72977654e-01 2.50000000e-01] [1.37875106e-15 1.27022346e-01 7.50000000e-01] [5.00000000e-01 6.27022346e-01 7.50000000e-01] [1.00000000e+00 4.36739730e-01 2.50000000e-01] [5.00000000e-01 9.36739730e-01 2.50000000e-01] [1.37844430e-15 5.63260270e-01 7.50000000e-01] [5.00000000e-01 6.32602701e-02 7.50000000e-01] [7.19687605e-01 9.45781002e-01 1.80145574e-02] [2.80312395e-01 9.45781002e-01 4.81985443e-01] [2.19687605e-01 4.45781002e-01 1.80145574e-02] [7.80312395e-01 4.45781002e-01 4.81985443e-01] [2.80312395e-01 5.42189983e-02 9.81985443e-01] [7.19687605e-01 5.42189983e-02 5.18014557e-01] [7.80312395e-01 5.54218998e-01 9.81985443e-01] [2.19687605e-01 5.54218998e-01 5.18014557e-01] [6.12977901e-01 8.12968701e-01 1.28895731e-01] [3.87022099e-01 8.12968701e-01 3.71104269e-01] [1.12977901e-01 3.12968701e-01 1.28895731e-01] [8.87022099e-01 3.12968701e-01 3.71104269e-01] [3.87022099e-01 1.87031299e-01 8.71104269e-01] [6.12977901e-01 1.87031299e-01 6.28895731e-01] [8.87022099e-01 6.87031299e-01 8.71104269e-01] [1.12977901e-01 6.87031299e-01 6.28895731e-01] [6.19908996e-01 6.69582631e-02 1.27386346e-01] [3.80091004e-01 6.69582631e-02 3.72613654e-01] [1.19908996e-01 5.66958263e-01 1.27386346e-01] [8.80091004e-01 5.66958263e-01 3.72613654e-01] [3.80091004e-01 9.33041737e-01 8.72613654e-01] [6.19908996e-01 9.33041737e-01 6.27386346e-01] [8.80091004e-01 4.33041737e-01 8.72613654e-01] [1.19908996e-01 4.33041737e-01 6.27386346e-01] [4.29228196e-01 6.71553633e-01 1.83390254e-01] [5.70771804e-01 6.71553633e-01 3.16609746e-01] [9.29228196e-01 1.71553633e-01 1.83390254e-01] [7.07718037e-02 1.71553633e-01 3.16609746e-01] [5.70771804e-01 3.28446367e-01 8.16609746e-01] [4.29228196e-01 3.28446367e-01 6.83390254e-01] [7.07718037e-02 8.28446367e-01 8.16609746e-01] [9.29228196e-01 8.28446367e-01 6.83390254e-01] [1.00000000e+00 7.61548802e-01 2.50000000e-01] [5.00000000e-01 2.61548802e-01 2.50000000e-01] [1.37867270e-15 2.38451198e-01 7.50000000e-01] [5.00000000e-01 7.38451198e-01 7.50000000e-01] [1.00000000e+00 5.31941042e-01 2.50000000e-01] [5.00000000e-01 3.19410418e-02 2.50000000e-01] [1.37851124e-15 4.68058958e-01 7.50000000e-01] [5.00000000e-01 9.68058958e-01 7.50000000e-01] [8.69734269e-01 9.22615145e-01 3.77498465e-01] [1.30265731e-01 9.22615145e-01 1.22501535e-01] [3.69734269e-01 4.22615145e-01 3.77498465e-01] [6.30265731e-01 4.22615145e-01 1.22501535e-01] [1.30265731e-01 7.73848551e-02 6.22501535e-01] [8.69734269e-01 7.73848551e-02 8.77498465e-01] [6.30265731e-01 5.77384855e-01 6.22501535e-01] [3.69734269e-01 5.77384855e-01 8.77498465e-01] [6.20308893e-01 8.88029199e-01 1.25346141e-01] [3.79691107e-01 8.88029199e-01 3.74653859e-01] [1.20308893e-01 3.88029199e-01 1.25346141e-01] [8.79691107e-01 3.88029199e-01 3.74653859e-01] [3.79691107e-01 1.11970801e-01 8.74653859e-01] [6.20308893e-01 1.11970801e-01 6.25346141e-01] [8.79691107e-01 6.11970801e-01 8.74653859e-01] [1.20308893e-01 6.11970801e-01 6.25346141e-01] [1.00000000e+00 2.16954607e-01 2.50000000e-01] [5.00000000e-01 7.16954607e-01 2.50000000e-01] [1.50085333e-15 7.83045393e-01 7.50000000e-01] [5.00000000e-01 2.83045393e-01 7.50000000e-01] [6.05465250e-01 2.19347334e-01 3.45746106e-01] [3.94534750e-01 2.19347334e-01 1.54253894e-01] [1.05465250e-01 7.19347334e-01 3.45746106e-01] [8.94534750e-01 7.19347334e-01 1.54253894e-01] [3.94534750e-01 7.80652666e-01 6.54253894e-01] [6.05465250e-01 7.80652666e-01 8.45746106e-01] [8.94534750e-01 2.80652666e-01 6.54253894e-01] [1.05465250e-01 2.80652666e-01 8.45746106e-01] [7.54857630e-01 8.72437941e-01 4.96545303e-01] [2.45142370e-01 8.72437941e-01 3.45469717e-03] [2.54857630e-01 3.72437941e-01 4.96545303e-01] [7.45142370e-01 3.72437941e-01 3.45469717e-03] [2.45142370e-01 1.27562059e-01 5.03454697e-01] [7.54857630e-01 1.27562059e-01 9.96545303e-01] [7.45142370e-01 6.27562059e-01 5.03454697e-01] [2.54857630e-01 6.27562059e-01 9.96545303e-01] [8.66319620e-01 1.76657147e-02 3.68953731e-01] [1.33680380e-01 1.76657147e-02 1.31046269e-01] [3.66319620e-01 5.17665715e-01 3.68953731e-01] [6.33680380e-01 5.17665715e-01 1.31046269e-01] [1.33680380e-01 9.82334285e-01 6.31046269e-01] [8.66319620e-01 9.82334285e-01 8.68953731e-01] [6.33680380e-01 4.82334285e-01 6.31046269e-01] [3.66319620e-01 4.82334285e-01 8.68953731e-01]] cellpar = Cell([[7.246674370522489, 1.7279404815641415e-18, -0.21100474616067302], [5.095812025091029e-18, 14.003984723177616, 7.565641311035656e-18], [1.4480130724170859, 4.34729238369597e-18, 7.459641694484556]]) forces = [[-1.94341868e-22 -5.34077893e-04 -2.88535146e-22] [-1.94342453e-22 -5.34077893e-04 -2.88538159e-22] [ 1.94341868e-22 5.34077893e-04 2.88535146e-22] [ 1.94342453e-22 5.34077893e-04 2.88538159e-22] [-2.71861493e-21 -7.47099499e-03 -4.03619758e-21] [-2.71859151e-21 -7.47099499e-03 -4.03619826e-21] [ 2.71861493e-21 7.47099499e-03 4.03619758e-21] [ 2.71859151e-21 7.47099499e-03 4.03619826e-21] [-1.45210365e-03 -2.08390568e-03 2.14965724e-03] [ 1.45210365e-03 -2.08390568e-03 -2.14965724e-03] [-1.45210365e-03 -2.08390568e-03 2.14965724e-03] [ 1.45210365e-03 -2.08390568e-03 -2.14965724e-03] [ 1.45210365e-03 2.08390568e-03 -2.14965724e-03] [-1.45210365e-03 2.08390568e-03 2.14965724e-03] [ 1.45210365e-03 2.08390568e-03 -2.14965724e-03] [-1.45210365e-03 2.08390568e-03 2.14965724e-03] [ 6.50359445e-05 1.35793086e-03 -6.81855493e-05] [-6.50359445e-05 1.35793086e-03 6.81855493e-05] [ 6.50359445e-05 1.35793086e-03 -6.81855493e-05] [-6.50359445e-05 1.35793086e-03 6.81855493e-05] [-6.50359445e-05 -1.35793086e-03 6.81855493e-05] [ 6.50359445e-05 -1.35793086e-03 -6.81855493e-05] [-6.50359445e-05 -1.35793086e-03 6.81855493e-05] [ 6.50359445e-05 -1.35793086e-03 -6.81855493e-05] [ 9.10757098e-06 8.65108402e-06 -1.71759087e-06] [-9.10757098e-06 8.65108402e-06 1.71759087e-06] [ 9.10757098e-06 8.65108402e-06 -1.71759087e-06] [-9.10757098e-06 8.65108402e-06 1.71759087e-06] [-9.10757098e-06 -8.65108402e-06 1.71759087e-06] [ 9.10757098e-06 -8.65108402e-06 -1.71759087e-06] [-9.10757098e-06 -8.65108402e-06 1.71759087e-06] [ 9.10757098e-06 -8.65108402e-06 -1.71759087e-06] [ 7.30763812e-05 3.59689586e-05 -1.25464925e-04] [-7.30763812e-05 3.59689586e-05 1.25464925e-04] [ 7.30763812e-05 3.59689586e-05 -1.25464925e-04] [-7.30763812e-05 3.59689586e-05 1.25464925e-04] [-7.30763812e-05 -3.59689586e-05 1.25464925e-04] [ 7.30763812e-05 -3.59689586e-05 -1.25464925e-04] [-7.30763812e-05 -3.59689586e-05 1.25464925e-04] [ 7.30763812e-05 -3.59689586e-05 -1.25464925e-04] [-3.02989823e-23 -8.32874195e-05 -4.49477110e-23] [-3.03021976e-23 -8.32874195e-05 -4.49718570e-23] [ 3.02989823e-23 8.32874195e-05 4.49477110e-23] [ 3.03021976e-23 8.32874195e-05 4.49718570e-23] [-8.92919883e-22 -2.45383314e-03 -1.32568101e-21] [-8.92917533e-22 -2.45383314e-03 -1.32572956e-21] [ 8.92908175e-22 2.45383314e-03 1.32568135e-21] [ 8.92917533e-22 2.45383314e-03 1.32572956e-21] [-2.05564482e-04 1.23649765e-05 -1.65189417e-06] [ 2.05564482e-04 1.23649765e-05 1.65189417e-06] [-2.05564482e-04 1.23649765e-05 -1.65189417e-06] [ 2.05564482e-04 1.23649765e-05 1.65189417e-06] [ 2.05564482e-04 -1.23649765e-05 1.65189417e-06] [-2.05564482e-04 -1.23649765e-05 -1.65189417e-06] [ 2.05564482e-04 -1.23649765e-05 1.65189417e-06] [-2.05564482e-04 -1.23649765e-05 -1.65189417e-06] [ 7.99225971e-03 4.23026137e-02 5.65045100e-02] [-7.99225971e-03 4.23026137e-02 -5.65045100e-02] [ 7.99225971e-03 4.23026137e-02 5.65045100e-02] [-7.99225971e-03 4.23026137e-02 -5.65045100e-02] [-7.99225971e-03 -4.23026137e-02 -5.65045100e-02] [ 7.99225971e-03 -4.23026137e-02 5.65045100e-02] [-7.99225971e-03 -4.23026137e-02 -5.65045100e-02] [ 7.99225971e-03 -4.23026137e-02 5.65045100e-02] [ 1.97327384e-23 5.41124695e-05 2.93299493e-23] [ 1.97116732e-23 5.41124695e-05 2.92820834e-23] [-1.97327384e-23 -5.41124695e-05 -2.93299493e-23] [-1.97116732e-23 -5.41124695e-05 -2.92820834e-23] [-1.27107612e-02 3.67929000e-02 -5.05954303e-02] [ 1.27107612e-02 3.67929000e-02 5.05954303e-02] [-1.27107612e-02 3.67929000e-02 -5.05954303e-02] [ 1.27107612e-02 3.67929000e-02 5.05954303e-02] [ 1.27107612e-02 -3.67929000e-02 5.05954303e-02] [-1.27107612e-02 -3.67929000e-02 -5.05954303e-02] [ 1.27107612e-02 -3.67929000e-02 5.05954303e-02] [-1.27107612e-02 -3.67929000e-02 -5.05954303e-02] [-2.39170306e-05 -1.60818365e-05 1.88240377e-05] [ 2.39170306e-05 -1.60818365e-05 -1.88240377e-05] [-2.39170306e-05 -1.60818365e-05 1.88240377e-05] [ 2.39170306e-05 -1.60818365e-05 -1.88240377e-05] [ 2.39170306e-05 1.60818365e-05 -1.88240377e-05] [-2.39170306e-05 1.60818365e-05 1.88240377e-05] [ 2.39170306e-05 1.60818365e-05 -1.88240377e-05] [-2.39170306e-05 1.60818365e-05 1.88240377e-05] [ 2.42654775e-05 2.02967887e-05 -2.08091820e-05] [-2.42654775e-05 2.02967887e-05 2.08091820e-05] [ 2.42654775e-05 2.02967887e-05 -2.08091820e-05] [-2.42654775e-05 2.02967887e-05 2.08091820e-05] [-2.42654775e-05 -2.02967887e-05 2.08091820e-05] [ 2.42654775e-05 -2.02967887e-05 -2.08091820e-05] [-2.42654775e-05 -2.02967887e-05 2.08091820e-05] [ 2.42654775e-05 -2.02967887e-05 -2.08091820e-05]] stress = [-1.12219157e-05 -4.87609176e-04 -1.00637701e-03 -1.17172448e-19 -3.39060958e-04 -4.01836007e-20] energy per atom = -4.215503708061133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0