element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D3_mP76_14_2e_8e_6e_3e 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', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9569', '1.7206083', '2.1102071', '132.882', '0.84992275', '0.92035537', '0.1444291', '0.962181', '0.83008692', '0.043092705', '0.59791889', '0.85539854', '0.15964054', '0.53741868', '0.8141208', '0.026765715', '0.87246185', '0.99939667', '0.27643151', '0.14600579', '0.011827624', '0.2899805', '0.06259851', '0.6627052', '0.07508879', '0.95516801', '0.71520272', '0.14250986', '0.99456703', '0.92288307', '0.93695448', '0.94548202', '0.77819132', '0.90657665', '0.99784869', '0.84304374', '0.96413235', '0.96631745', '0.72515852', '0.077772184', '0.93725933', '0.92209044', '0.086211877', '0.95200989', '0.99344017', '0.23717793', '0.6538394', '0.8532572', '0.1102447', '0.60420545', '0.9491863', '0.3342471', '0.59854607', '0.8560867', '0.29023983', '0.71684794', '0.032622826', '0.33252802', '0.50381398', '0.95948905', '0.37931986'] 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', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.56106455 0.92035537 0.70549365] [0.87599559 0.83008692 0.91908829] [0.27863781 0.85539854 0.43827835] [0.48388725 0.8141208 0.51065297] [0.31959883 0.99939667 0.59603034] [0.56604479 0.01182762 0.85602529] [0.91242093 0.6627052 0.98750972] [0.67014829 0.71520272 0.81265815] [0.12065807 0.92288307 0.05761255] [0.13232872 0.77819132 0.03890537] [0.06958399 0.84304374 0.03371634] [0.81077308 0.72515852 0.88854527] [0.76483558 0.92209044 0.85104745] [0.47765403 0.99344017 0.71483196] [0.43335 0.8532572 0.5435947 ] [0.93571125 0.9491863 0.26995835] [0.01806641 0.8560867 0.30830624] [0.0517919 0.03262283 0.38431992] [0.74517426 0.95948905 0.12449412]] spacegroup = 14 cell = [[11.1766, 0, 0], [0, 11.9701, 0], [-9.2886992535943, 0, 6.6958208179637]] ========================================= Step Time Energy fmax BFGS: 0 22:03:10 -303.175541 16.8857 BFGS: 1 22:03:10 -307.272275 6.1755 BFGS: 2 22:03:10 -309.173818 5.3500 BFGS: 3 22:03:10 -311.081412 2.7360 BFGS: 4 22:03:10 -311.409173 16.8561 BFGS: 5 22:03:10 -309.526592 15.6835 BFGS: 6 22:03:10 -312.585055 5.0069 BFGS: 7 22:03:11 -312.932161 7.2026 BFGS: 8 22:03:11 -313.855711 2.8074 BFGS: 9 22:03:11 -314.490100 6.0439 BFGS: 10 22:03:11 -315.397703 5.7331 BFGS: 11 22:03:12 -313.696797 13.8361 BFGS: 12 22:03:12 -316.163903 5.9249 BFGS: 13 22:03:13 -317.079069 4.3108 BFGS: 14 22:03:14 -317.617427 3.8743 BFGS: 15 22:03:14 -317.257910 21.0490 BFGS: 16 22:03:15 -317.317469 9.7339 BFGS: 17 22:03:15 -317.275462 4.8504 BFGS: 18 22:03:16 -317.800552 3.7098 BFGS: 19 22:03:17 -317.878986 4.1737 BFGS: 20 22:03:18 -318.112507 4.2064 BFGS: 21 22:03:18 -318.156134 2.9296 BFGS: 22 22:03:19 -318.249317 1.5005 BFGS: 23 22:03:20 -318.308414 3.5187 BFGS: 24 22:03:20 -318.385726 2.6045 BFGS: 25 22:03:21 -318.538222 2.5870 BFGS: 26 22:03:22 -318.666303 1.6784 BFGS: 27 22:03:23 -318.731444 1.2300 BFGS: 28 22:03:23 -318.841206 2.8961 BFGS: 29 22:03:24 -318.958499 1.1882 BFGS: 30 22:03:25 -319.029048 1.7381 BFGS: 31 22:03:25 -319.105623 1.1513 BFGS: 32 22:03:26 -319.179969 1.1683 BFGS: 33 22:03:27 -319.228690 1.2331 BFGS: 34 22:03:28 -319.311177 0.9047 BFGS: 35 22:03:29 -319.358003 1.2498 BFGS: 36 22:03:29 -319.416330 0.9810 BFGS: 37 22:03:30 -319.496759 1.0584 BFGS: 38 22:03:31 -319.535124 0.6927 BFGS: 39 22:03:33 -319.565906 0.7957 BFGS: 40 22:03:33 -319.603710 0.6371 BFGS: 41 22:03:34 -319.624310 0.4174 BFGS: 42 22:03:34 -319.642457 1.0985 BFGS: 43 22:03:35 -319.662000 1.3855 BFGS: 44 22:03:36 -319.682907 0.5997 BFGS: 45 22:03:37 -319.714542 0.6626 BFGS: 46 22:03:37 -319.733298 0.5452 BFGS: 47 22:03:38 -319.748362 0.6436 BFGS: 48 22:03:39 -319.765317 0.4568 BFGS: 49 22:03:39 -319.778314 0.2986 BFGS: 50 22:03:40 -319.802765 0.7190 BFGS: 51 22:03:40 -319.835901 0.5039 BFGS: 52 22:03:42 -319.860046 1.1199 BFGS: 53 22:03:42 -319.878624 0.5695 BFGS: 54 22:03:43 -319.903766 0.5058 BFGS: 55 22:03:44 -319.928722 0.6612 BFGS: 56 22:03:44 -319.958943 0.6781 BFGS: 57 22:03:45 -319.984924 0.6151 BFGS: 58 22:03:46 -320.026625 0.7726 BFGS: 59 22:03:47 -320.086453 1.1740 BFGS: 60 22:03:47 -320.134699 1.0680 BFGS: 61 22:03:47 -320.180187 3.5875 BFGS: 62 22:03:47 -320.255980 1.2561 BFGS: 63 22:03:48 -320.352792 1.8634 BFGS: 64 22:03:48 -320.432967 2.1936 BFGS: 65 22:03:48 -320.531856 2.1891 BFGS: 66 22:03:48 -320.566202 2.9918 BFGS: 67 22:03:48 -320.619412 2.0079 BFGS: 68 22:03:49 -320.663143 1.3600 BFGS: 69 22:03:49 -320.695889 0.6314 BFGS: 70 22:03:49 -320.738892 0.7959 BFGS: 71 22:03:50 -320.789323 0.7859 BFGS: 72 22:03:51 -320.864049 1.5256 BFGS: 73 22:03:51 -320.949354 0.9432 BFGS: 74 22:03:52 -321.004211 1.8115 BFGS: 75 22:03:53 -321.051019 2.4055 BFGS: 76 22:03:54 -321.127205 1.1162 BFGS: 77 22:03:54 -321.198664 0.9026 BFGS: 78 22:03:55 -321.287572 0.8290 BFGS: 79 22:03:56 -321.354169 1.0372 BFGS: 80 22:03:56 -321.418105 1.1103 BFGS: 81 22:03:57 -321.476063 1.0563 BFGS: 82 22:03:57 -321.530859 1.1729 BFGS: 83 22:03:58 -321.585247 1.0541 BFGS: 84 22:03:59 -321.631234 1.2657 BFGS: 85 22:04:00 -321.678582 0.7263 BFGS: 86 22:04:00 -321.705757 1.2443 BFGS: 87 22:04:01 -321.743139 1.2060 BFGS: 88 22:04:02 -321.781904 1.1378 BFGS: 89 22:04:03 -321.815857 1.2033 BFGS: 90 22:04:04 -321.853116 1.0519 BFGS: 91 22:04:06 -321.889796 1.0698 BFGS: 92 22:04:06 -321.924908 0.8593 BFGS: 93 22:04:07 -321.963347 1.0242 BFGS: 94 22:04:07 -322.004390 0.7547 BFGS: 95 22:04:09 -322.047145 0.5190 BFGS: 96 22:04:11 -322.080720 0.5533 BFGS: 97 22:04:11 -322.114662 0.4814 BFGS: 98 22:04:13 -322.147595 0.5372 BFGS: 99 22:04:14 -322.166168 0.4135 BFGS: 100 22:04:14 -322.244034 0.5380 BFGS: 101 22:04:16 -322.244196 1.5367 BFGS: 102 22:04:17 -322.344430 1.5170 BFGS: 103 22:04:18 -322.406047 0.8168 BFGS: 104 22:04:19 -322.462445 1.3603 BFGS: 105 22:04:20 -322.543070 1.0534 BFGS: 106 22:04:21 -322.625303 0.9336 BFGS: 107 22:04:22 -322.691190 0.8460 BFGS: 108 22:04:24 -322.741079 0.9129 BFGS: 109 22:04:25 -322.803696 0.7490 BFGS: 110 22:04:26 -322.923316 0.9127 BFGS: 111 22:04:27 -322.970158 1.6543 BFGS: 112 22:04:29 -323.034897 0.8591 BFGS: 113 22:04:30 -323.108394 1.1101 BFGS: 114 22:04:31 -323.172161 1.3085 BFGS: 115 22:04:33 -323.216242 1.4389 BFGS: 116 22:04:34 -323.292433 3.9375 BFGS: 117 22:04:36 -323.296081 3.0060 BFGS: 118 22:04:37 -323.450092 4.5464 BFGS: 119 22:04:39 -323.587697 5.2712 BFGS: 120 22:04:40 -323.775234 5.5256 BFGS: 121 22:04:40 -324.015249 5.6731 BFGS: 122 22:04:41 -324.245167 5.0674 BFGS: 123 22:04:43 -324.485500 3.3661 BFGS: 124 22:04:44 -324.737693 2.0637 BFGS: 125 22:04:45 -324.968887 1.3779 BFGS: 126 22:04:46 -325.093297 0.9833 BFGS: 127 22:04:47 -325.176927 1.1194 BFGS: 128 22:04:48 -325.224528 1.1361 BFGS: 129 22:04:50 -325.269057 1.2963 BFGS: 130 22:04:51 -325.345680 1.5720 BFGS: 131 22:04:53 -325.422405 1.6609 BFGS: 132 22:04:53 -325.494193 1.6799 BFGS: 133 22:04:55 -325.580876 1.7384 BFGS: 134 22:04:56 -325.660181 1.7554 BFGS: 135 22:04:57 -325.750223 1.7479 BFGS: 136 22:04:58 -325.846765 1.7715 BFGS: 137 22:04:59 -325.946713 1.7709 BFGS: 138 22:05:02 -326.072991 1.9648 BFGS: 139 22:05:03 -326.162244 1.7441 BFGS: 140 22:05:04 -326.307354 1.6642 BFGS: 141 22:05:05 -326.422107 1.8835 BFGS: 142 22:05:07 -326.533309 1.5412 BFGS: 143 22:05:08 -326.590265 1.3972 BFGS: 144 22:05:09 -326.644711 0.8238 BFGS: 145 22:05:10 -326.695574 1.1383 BFGS: 146 22:05:11 -326.731934 0.6246 BFGS: 147 22:05:12 -326.779351 0.6568 BFGS: 148 22:05:13 -326.816233 0.6783 BFGS: 149 22:05:15 -326.853588 0.5465 BFGS: 150 22:05:16 -326.882443 0.4549 BFGS: 151 22:05:17 -326.899880 0.4159 BFGS: 152 22:05:18 -326.910428 0.2776 BFGS: 153 22:05:19 -326.918895 0.3020 BFGS: 154 22:05:21 -326.925803 0.3891 BFGS: 155 22:05:22 -326.931777 0.3061 BFGS: 156 22:05:22 -326.939431 0.2339 BFGS: 157 22:05:24 -326.951104 0.1797 BFGS: 158 22:05:25 -326.958424 0.1932 BFGS: 159 22:05:26 -326.962899 0.2019 BFGS: 160 22:05:26 -326.968736 0.2266 BFGS: 161 22:05:28 -326.971671 0.2561 BFGS: 162 22:05:28 -326.971067 0.3080 BFGS: 163 22:05:29 -326.988917 0.3424 BFGS: 164 22:05:30 -326.996066 0.3636 BFGS: 165 22:05:32 -327.002640 0.3407 BFGS: 166 22:05:33 -327.008265 0.3104 BFGS: 167 22:05:34 -327.015105 0.3613 BFGS: 168 22:05:36 -327.026373 0.3968 BFGS: 169 22:05:37 -327.038980 0.3479 BFGS: 170 22:05:38 -327.051726 0.2671 BFGS: 171 22:05:39 -327.061750 0.2565 BFGS: 172 22:05:40 -327.074161 0.3005 BFGS: 173 22:05:42 -327.084514 0.3196 BFGS: 174 22:05:43 -327.094974 0.3447 BFGS: 175 22:05:44 -327.105405 0.3477 BFGS: 176 22:05:46 -327.113926 0.3571 BFGS: 177 22:05:46 -327.122629 0.3545 BFGS: 178 22:05:47 -327.130921 0.3590 BFGS: 179 22:05:48 -327.139607 0.3625 BFGS: 180 22:05:49 -327.149276 0.3687 BFGS: 181 22:05:51 -327.158548 0.3772 BFGS: 182 22:05:52 -327.168184 0.3884 BFGS: 183 22:05:53 -327.177984 0.4016 BFGS: 184 22:05:54 -327.190750 0.4140 BFGS: 185 22:05:55 -327.205952 0.4371 BFGS: 186 22:05:55 -327.215965 0.4560 BFGS: 187 22:05:57 -327.226047 0.4768 BFGS: 188 22:05:58 -327.236175 0.4987 BFGS: 189 22:05:59 -327.248046 0.5211 BFGS: 190 22:05:59 -327.259731 0.5448 BFGS: 191 22:06:00 -327.267973 0.5699 BFGS: 192 22:06:01 -327.277926 0.5932 BFGS: 193 22:06:02 -327.285731 0.6180 BFGS: 194 22:06:03 -327.298346 0.6406 BFGS: 195 22:06:04 -327.307546 0.6672 BFGS: 196 22:06:05 -327.316696 0.6909 BFGS: 197 22:06:06 -327.328180 0.7129 BFGS: 198 22:06:07 -327.336987 0.7347 BFGS: 199 22:06:09 -327.345928 0.7549 BFGS: 200 22:06:09 -327.353778 0.7831 BFGS: 201 22:06:10 -327.361986 0.7943 BFGS: 202 22:06:11 -327.378221 0.8192 BFGS: 203 22:06:13 -327.386320 0.8273 BFGS: 204 22:06:14 -327.394416 0.8486 BFGS: 205 22:06:15 -327.402645 0.8557 BFGS: 206 22:06:16 -327.413138 0.8716 BFGS: 207 22:06:17 -327.421394 0.8774 BFGS: 208 22:06:18 -327.429367 0.8885 BFGS: 209 22:06:19 -327.437391 0.8923 BFGS: 210 22:06:20 -327.445443 0.8983 BFGS: 211 22:06:21 -327.450801 0.8997 BFGS: 212 22:06:22 -327.458820 0.9023 BFGS: 213 22:06:23 -327.468898 0.9008 BFGS: 214 22:06:23 -327.485026 0.9015 BFGS: 215 22:06:24 -327.501531 0.8961 BFGS: 216 22:06:25 -327.510668 0.8943 BFGS: 217 22:06:26 -327.518592 0.8857 BFGS: 218 22:06:27 -327.529105 0.8821 BFGS: 219 22:06:28 -327.537232 0.8704 BFGS: 220 22:06:29 -327.545207 0.8639 BFGS: 221 22:06:30 -327.553320 0.8521 BFGS: 222 22:06:31 -327.565776 0.8412 BFGS: 223 22:06:32 -327.575582 0.8308 BFGS: 224 22:06:32 -327.582996 0.8180 BFGS: 225 22:06:33 -327.593069 0.8042 BFGS: 226 22:06:34 -327.601206 0.7899 BFGS: 227 22:06:35 -327.610589 0.7741 BFGS: 228 22:06:36 -327.618758 0.7591 BFGS: 229 22:06:37 -327.627015 0.7416 BFGS: 230 22:06:38 -327.638976 0.7243 BFGS: 231 22:06:38 -327.647138 0.7058 BFGS: 232 22:06:39 -327.667098 0.6880 BFGS: 233 22:06:40 -327.675173 0.6716 BFGS: 234 22:06:41 -327.689887 0.6514 BFGS: 235 22:06:43 -327.701949 0.5699 BFGS: 236 22:06:43 -327.716884 0.5243 BFGS: 237 22:06:44 -327.730348 0.5559 BFGS: 238 22:06:45 -327.736685 0.3825 BFGS: 239 22:06:47 -327.749252 0.3302 BFGS: 240 22:06:48 -327.760223 0.3156 BFGS: 241 22:06:49 -327.777981 0.5327 BFGS: 242 22:06:50 -327.789176 0.5507 BFGS: 243 22:06:51 -327.793370 0.3267 BFGS: 244 22:06:51 -327.803607 0.3480 BFGS: 245 22:06:52 -327.820695 0.5274 BFGS: 246 22:06:53 -327.825459 0.3928 BFGS: 247 22:06:53 -327.837552 0.3720 BFGS: 248 22:06:55 -327.854085 0.5458 BFGS: 249 22:06:56 -327.857001 0.3975 BFGS: 250 22:06:57 -327.866523 0.4275 BFGS: 251 22:06:57 -327.882991 0.5150 BFGS: 252 22:06:58 -327.893216 0.4979 BFGS: 253 22:06:59 -327.909523 0.5453 BFGS: 254 22:06:59 -327.912333 0.5866 BFGS: 255 22:07:00 -327.928018 0.6286 BFGS: 256 22:07:02 -327.933434 0.6643 BFGS: 257 22:07:03 -327.943079 0.6957 BFGS: 258 22:07:04 -327.959625 0.7278 BFGS: 259 22:07:04 -327.970697 0.7514 BFGS: 260 22:07:05 -327.974102 0.7722 BFGS: 261 22:07:07 -327.990593 0.7901 BFGS: 262 22:07:08 -327.994277 0.8040 BFGS: 263 22:07:09 -328.012547 0.8152 BFGS: 264 22:07:11 -328.025600 0.7841 BFGS: 265 22:07:11 -328.040043 0.7393 BFGS: 266 22:07:12 -328.063247 0.6904 BFGS: 267 22:07:13 -328.069250 0.6146 BFGS: 268 22:07:13 -328.081165 0.5441 BFGS: 269 22:07:14 -328.093843 0.4670 BFGS: 270 22:07:15 -328.106539 0.4309 BFGS: 271 22:07:16 -328.125677 0.5591 BFGS: 272 22:07:17 -328.140042 0.3879 BFGS: 273 22:07:18 -328.150215 0.5705 BFGS: 274 22:07:18 -328.166427 0.5476 BFGS: 275 22:07:20 -328.180326 0.3447 BFGS: 276 22:07:21 -328.190684 0.5715 BFGS: 277 22:07:22 -328.196397 0.2483 BFGS: 278 22:07:23 -328.205066 0.2189 BFGS: 279 22:07:24 -328.210911 0.2076 BFGS: 280 22:07:25 -328.215936 0.2000 BFGS: 281 22:07:26 -328.235671 0.3756 BFGS: 282 22:07:27 -328.241813 0.3760 BFGS: 283 22:07:28 -328.245154 0.3802 BFGS: 284 22:07:29 -328.258360 0.3781 BFGS: 285 22:07:30 -328.261885 0.3849 BFGS: 286 22:07:31 -328.265561 0.3727 BFGS: 287 22:07:32 -328.263985 0.2097 BFGS: 288 22:07:32 -328.268534 0.2113 BFGS: 289 22:07:33 -328.272885 0.1961 BFGS: 290 22:07:34 -328.276711 0.1697 BFGS: 291 22:07:36 -328.278376 0.1527 BFGS: 292 22:07:37 -328.280422 0.1501 BFGS: 293 22:07:38 -328.282498 0.1470 BFGS: 294 22:07:38 -328.285707 0.1583 BFGS: 295 22:07:39 -328.289549 0.1963 BFGS: 296 22:07:40 -328.292958 0.1481 BFGS: 297 22:07:41 -328.295962 0.1372 BFGS: 298 22:07:42 -328.298490 0.1495 BFGS: 299 22:07:43 -328.300323 0.2093 BFGS: 300 22:07:44 -328.301605 0.2073 BFGS: 301 22:07:45 -328.303102 0.2179 BFGS: 302 22:07:45 -328.304770 0.2055 BFGS: 303 22:07:46 -328.307264 0.1868 BFGS: 304 22:07:46 -328.309905 0.1821 BFGS: 305 22:07:47 -328.312280 0.1994 BFGS: 306 22:07:48 -328.314262 0.2113 BFGS: 307 22:07:49 -328.306541 0.2169 BFGS: 308 22:07:50 -328.308353 0.1806 BFGS: 309 22:07:51 -328.308128 0.1647 BFGS: 310 22:07:51 -328.312839 0.1686 BFGS: 311 22:07:53 -328.312317 0.1796 BFGS: 312 22:07:53 -328.314035 0.1906 BFGS: 313 22:07:54 -328.315343 0.2094 BFGS: 314 22:07:55 -328.322180 0.2402 BFGS: 315 22:07:55 -328.316609 0.2436 BFGS: 316 22:07:56 -328.317279 0.2587 BFGS: 317 22:07:57 -328.324079 0.2293 BFGS: 318 22:07:58 -328.324701 0.2355 BFGS: 319 22:07:59 -328.320581 0.1791 BFGS: 320 22:08:00 -328.327417 0.2451 BFGS: 321 22:08:01 -328.322832 0.2384 BFGS: 322 22:08:03 -328.330081 0.2428 BFGS: 323 22:08:03 -328.330963 0.2296 BFGS: 324 22:08:05 -328.333119 0.2408 BFGS: 325 22:08:06 -328.330103 0.2041 BFGS: 326 22:08:07 -328.331549 0.1938 BFGS: 327 22:08:08 -328.334581 0.2001 BFGS: 328 22:08:09 -328.335619 0.2107 BFGS: 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0.0853 BFGS: 1498 22:26:45 -328.776041 0.0783 BFGS: 1499 22:26:46 -328.747685 0.3293 BFGS: 1500 22:26:48 -328.765598 0.0735 BFGS: 1501 22:26:49 -328.775526 0.1097 BFGS: 1502 22:26:49 -328.775807 0.0947 BFGS: 1503 22:26:50 -328.757590 0.3164 BFGS: 1504 22:26:51 -328.775963 0.0853 BFGS: 1505 22:26:52 -328.776045 0.0782 BFGS: 1506 22:26:53 -328.747689 0.3293 BFGS: 1507 22:26:54 -328.765600 0.0736 BFGS: 1508 22:26:54 -328.775531 0.1096 BFGS: 1509 22:26:55 -328.775811 0.0947 BFGS: 1510 22:26:56 -328.757593 0.3164 BFGS: 1511 22:26:57 -328.775967 0.0852 BFGS: 1512 22:26:58 -328.776049 0.0782 BFGS: 1513 22:26:59 -328.747692 0.3293 BFGS: 1514 22:27:00 -328.765602 0.0736 BFGS: 1515 22:27:00 -328.775535 0.1095 BFGS: 1516 22:27:01 -328.775815 0.0946 BFGS: 1517 22:27:02 -328.757595 0.3164 BFGS: 1518 22:27:03 -328.775971 0.0852 BFGS: 1519 22:27:04 -328.776053 0.0781 BFGS: 1520 22:27:05 -328.747696 0.3294 BFGS: 1521 22:27:06 -328.765604 0.0737 BFGS: 1522 22:27:06 -328.775540 0.1094 BFGS: 1523 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22:55:47 -328.747938 0.3312 BFGS: 3615 22:55:48 -328.765945 0.0796 BFGS: 3616 22:55:49 -328.776127 0.0999 BFGS: 3617 22:55:49 -328.776386 0.0872 BFGS: 3618 22:55:50 -328.748810 0.3186 BFGS: 3619 22:55:53 -328.776534 0.0786 BFGS: 3620 22:55:53 -328.776615 0.0713 BFGS: 3621 22:55:55 -328.747930 0.3313 BFGS: 3622 22:55:56 -328.765943 0.0796 BFGS: 3623 22:55:57 -328.776128 0.0999 BFGS: 3624 22:55:59 -328.776387 0.0872 BFGS: 3625 22:56:00 -328.748808 0.3186 BFGS: 3626 22:56:01 -328.776535 0.0786 BFGS: 3627 22:56:02 -328.776616 0.0712 BFGS: 3628 22:56:02 -328.747927 0.3314 BFGS: 3629 22:56:02 -328.765943 0.0796 BFGS: 3630 22:56:02 -328.776129 0.0999 BFGS: 3631 22:56:03 -328.776388 0.0872 BFGS: 3632 22:56:04 -328.748808 0.3187 BFGS: 3633 22:56:05 -328.776536 0.0785 BFGS: 3634 22:56:05 -328.776617 0.0712 BFGS: 3635 22:56:06 -328.747927 0.3314 BFGS: 3636 22:56:07 -328.765944 0.0797 BFGS: 3637 22:56:08 -328.776130 0.0999 BFGS: 3638 22:56:09 -328.776389 0.0872 BFGS: 3639 22:56:09 -328.748808 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0.0818 BFGS: 9964 00:19:50 -328.776384 0.0998 BFGS: 9965 00:19:50 -328.776714 0.0870 BFGS: 9966 00:19:51 -328.749103 0.3181 BFGS: 9967 00:19:51 -328.776900 0.0774 BFGS: 9968 00:19:51 -328.766587 0.0749 BFGS: 9969 00:19:51 -328.776935 0.0752 BFGS: 9970 00:19:52 -328.776956 0.0737 BFGS: 9971 00:19:52 -328.748271 0.3308 BFGS: 9972 00:19:52 -328.766377 0.0811 BFGS: 9973 00:19:53 -328.776372 0.1003 BFGS: 9974 00:19:53 -328.776705 0.0874 BFGS: 9975 00:19:54 -328.749136 0.3178 BFGS: 9976 00:19:55 -328.776894 0.0778 BFGS: 9977 00:19:55 -328.776996 0.0707 BFGS: 9978 00:19:56 -328.748110 0.3309 BFGS: 9979 00:19:56 -328.749880 0.3098 BFGS: 9980 00:19:56 -328.776416 0.0996 BFGS: 9981 00:19:57 -328.776686 0.0885 BFGS: 9982 00:19:58 -328.749183 0.3172 BFGS: 9983 00:19:58 -328.776881 0.0789 BFGS: 9984 00:19:58 -328.776986 0.0718 BFGS: 9985 00:19:58 -328.748152 0.3315 BFGS: 9986 00:19:58 -328.766310 0.0799 BFGS: 9987 00:19:59 -328.776413 0.0997 BFGS: 9988 00:19:59 -328.776733 0.0863 BFGS: 9989 00:20:00 -328.749060 0.3198 BFGS: 9990 00:20:00 -328.776913 0.0768 BFGS: 9991 00:20:00 -328.766562 0.0755 BFGS: 9992 00:20:01 -328.776946 0.0745 BFGS: 9993 00:20:01 -328.776967 0.0730 BFGS: 9994 00:20:02 -328.748221 0.3314 BFGS: 9995 00:20:02 -328.766354 0.0817 BFGS: 9996 00:20:03 -328.776385 0.0999 BFGS: 9997 00:20:13 -328.776715 0.0870 BFGS: 9998 00:20:13 -328.749103 0.3182 BFGS: 9999 00:20:14 -328.776901 0.0774 BFGS: 10000 00:20:14 -328.766589 0.0749 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.06187223003717309 eV/Angstrom Maximum stress component: 0.003570398797115651 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'] basis = [[0.55006682 0.91712777 0.66663679] [0.44993318 0.41712777 0.83336321] [0.44993318 0.08287223 0.33336321] [0.55006682 0.58287223 0.16663679] [0.82913639 0.77482714 0.82944454] [0.17086361 0.27482714 0.67055546] [0.17086361 0.22517286 0.17055546] [0.82913639 0.72517286 0.32944454] [0.2254298 0.89631925 0.36987509] [0.7745702 0.39631925 0.13012491] [0.7745702 0.10368075 0.63012491] [0.2254298 0.60368075 0.86987509] [0.42065079 0.77066112 0.43425469] [0.57934921 0.27066112 0.06574531] [0.57934921 0.22933888 0.56574531] [0.42065079 0.72933888 0.93425469] [0.34243772 0.02912231 0.60735338] [0.65756228 0.52912231 0.89264662] [0.65756228 0.97087769 0.39264662] [0.34243772 0.47087769 0.10735338] [0.67841947 0.0706124 0.90634446] [0.32158053 0.5706124 0.59365554] [0.32158053 0.9293876 0.09365554] [0.67841947 0.4293876 0.40634446] [0.85564243 0.56117768 0.85996408] [0.14435757 0.06117768 0.64003592] [0.14435757 0.43882232 0.14003592] [0.85564243 0.93882232 0.35996408] [0.577629 0.65097837 0.63304087] [0.422371 0.15097837 0.86695913] [0.422371 0.34902163 0.36695913] [0.577629 0.84902163 0.13304087] [0.09271309 0.87654672 0.05500839] [0.90728691 0.37654672 0.44499161] [0.90728691 0.12345328 0.94499161] [0.09271309 0.62345328 0.55500839] [0.11635383 0.66677336 0.01485447] [0.88364617 0.16677336 0.48514553] [0.88364617 0.33322664 0.98514553] [0.11635383 0.83322664 0.51485447] [0.03198602 0.7805519 0.98146146] [0.96801398 0.2805519 0.51853854] [0.96801398 0.2194481 0.01853854] [0.03198602 0.7194481 0.48146146] [0.7226031 0.6510262 0.7190628 ] [0.2773969 0.1510262 0.7809372 ] [0.2773969 0.3489738 0.2809372 ] [0.7226031 0.8489738 0.2190628 ] [0.74306141 0.88693028 0.80171506] [0.25693859 0.38693028 0.69828494] [0.25693859 0.11306972 0.19828494] [0.74306141 0.61306972 0.30171506] [0.52139603 0.02501928 0.72462556] [0.47860397 0.52501928 0.77537444] [0.47860397 0.97498072 0.27537444] [0.52139603 0.47498072 0.22462556] [0.38980982 0.84302342 0.48031533] [0.61019018 0.34302342 0.01968467] [0.61019018 0.15697658 0.51968467] [0.38980982 0.65697658 0.98031533] [0.97516817 0.01985669 0.25922885] [0.02483183 0.51985669 0.24077115] [0.02483183 0.98014331 0.74077115] [0.97516817 0.48014331 0.75922885] [0.01914959 0.97402884 0.1810539 ] [0.98085041 0.47402884 0.3189461 ] [0.98085041 0.02597116 0.8189461 ] [0.01914959 0.52597116 0.6810539 ] [0.14247657 0.98349407 0.5057602 ] [0.85752343 0.48349407 0.9942398 ] [0.85752343 0.01650593 0.4942398 ] [0.14247657 0.51650593 0.0057602 ] [0.81055818 0.08095681 0.14874971] [0.18944182 0.58095681 0.35125029] [0.18944182 0.91904319 0.85125029] [0.81055818 0.41904319 0.64874971]] cellpar = Cell([[10.751180511032398, -1.9692719684116304e-17, 1.1569546291225985], [-4.2780703391265853e-20, 9.717060044534408, -1.5112414238966288e-16], [-8.57136570788532, -7.524055021022016e-17, 5.233778978930789]]) forces = [[-0.00562554 -0.00209479 -0.00135101] [ 0.00562554 -0.00209479 0.00135101] [ 0.00562554 0.00209479 0.00135101] [-0.00562554 0.00209479 -0.00135101] [-0.03064786 0.01985819 0.01938909] [ 0.03064786 0.01985819 -0.01938909] [ 0.03064786 -0.01985819 -0.01938909] [-0.03064786 -0.01985819 0.01938909] [-0.01152137 -0.00669391 0.00995333] [ 0.01152137 -0.00669391 -0.00995333] [ 0.01152137 0.00669391 -0.00995333] [-0.01152137 0.00669391 0.00995333] [-0.00907442 0.0001987 -0.00487003] [ 0.00907442 0.0001987 0.00487003] [ 0.00907442 -0.0001987 0.00487003] [-0.00907442 -0.0001987 -0.00487003] [-0.00154877 0.00492791 0.00244654] [ 0.00154877 0.00492791 -0.00244654] [ 0.00154877 -0.00492791 -0.00244654] [-0.00154877 -0.00492791 0.00244654] [-0.02277617 -0.00130124 -0.00014913] [ 0.02277617 -0.00130124 0.00014913] [ 0.02277617 0.00130124 0.00014913] [-0.02277617 0.00130124 -0.00014913] [-0.01380127 -0.00256035 0.00958816] [ 0.01380127 -0.00256035 -0.00958816] [ 0.01380127 0.00256035 -0.00958816] [-0.01380127 0.00256035 0.00958816] [-0.00138685 0.00560132 -0.01719393] [ 0.00138685 0.00560132 0.01719393] [ 0.00138685 -0.00560132 0.01719393] [-0.00138685 -0.00560132 -0.01719393] [ 0.0051874 0.01247184 0.00662529] [-0.0051874 0.01247184 -0.00662529] [-0.0051874 -0.01247184 -0.00662529] [ 0.0051874 -0.01247184 0.00662529] [ 0.00091034 -0.00734007 -0.01512543] [-0.00091034 -0.00734007 0.01512543] [-0.00091034 0.00734007 0.01512543] [ 0.00091034 0.00734007 -0.01512543] [ 0.03078045 0.02074087 0.06187223] [-0.03078045 0.02074087 -0.06187223] [-0.03078045 -0.02074087 -0.06187223] [ 0.03078045 -0.02074087 0.06187223] [-0.0002415 -0.06126295 -0.04476253] [ 0.0002415 -0.06126295 0.04476253] [ 0.0002415 0.06126295 0.04476253] [-0.0002415 0.06126295 -0.04476253] [-0.05300434 0.05139459 -0.0301023 ] [ 0.05300434 0.05139459 0.0301023 ] [ 0.05300434 -0.05139459 0.0301023 ] [-0.05300434 -0.05139459 -0.0301023 ] [-0.00491435 -0.00683473 -0.0105753 ] [ 0.00491435 -0.00683473 0.0105753 ] [ 0.00491435 0.00683473 0.0105753 ] [-0.00491435 0.00683473 -0.0105753 ] [ 0.00666039 -0.00638022 0.02312246] [-0.00666039 -0.00638022 -0.02312246] [-0.00666039 0.00638022 -0.02312246] [ 0.00666039 0.00638022 0.02312246] [-0.01610815 0.01494691 -0.00360716] [ 0.01610815 0.01494691 0.00360716] [ 0.01610815 -0.01494691 0.00360716] [-0.01610815 -0.01494691 -0.00360716] [-0.00827832 -0.05997219 -0.05406353] [ 0.00827832 -0.05997219 0.05406353] [ 0.00827832 0.05997219 0.05406353] [-0.00827832 0.05997219 -0.05406353] [-0.01496407 0.00178345 0.02278886] [ 0.01496407 0.00178345 -0.02278886] [ 0.01496407 -0.00178345 -0.02278886] [-0.01496407 -0.00178345 0.02278886] [ 0.00291349 0.00731631 -0.01793778] [-0.00291349 0.00731631 0.01793778] [-0.00291349 -0.00731631 0.01793778] [ 0.00291349 -0.00731631 -0.01793778]] stress = [-3.46364297e-03 -8.20845026e-04 -3.57039880e-03 -3.64301923e-24 -1.41215338e-03 -1.28301882e-23] energy per atom = -4.268264636830067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0