element(s): ['C', 'H', 'N'] AFLOW prototype label: AB9C9_aP38_2_i_9i_9i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7873', '0.56333572', '1.0784997', '80.1212', '111.4538', '82.4749', '0.060186757', '0.75271246', '0.38907212', '0.383824', '0.15388708', '0.071319069', '0.62230921', '0.60323601', '0.15501901', '0.63067528', '0.44234229', '0.33787966', '0.43628217', '0.57564919', '0.17663087', '0.67754545', '0.87227111', '0.34320651', '0.48457377', '0.88492292', '0.33721166', '0.16940125', '0.68922574', '0.97192822', '0.17357637', '0.43617767', '0.11554702', '0.19388716', '0.21736449', '0.9300051', '0.96037543', '0.59619614', '0.43755568', '0.2253728', '0.74517366', '0.46380895', '0.26008243', '0.93490247', '0.36885047', '0.12131467', '0.053486864', '0.23995112', '0.99388522', '0.94398584', '0.25015123', '0.29182808', '0.30866118', '0.98264514', '0.24315203', '0.51531691', '0.057891567', '0.55650912', '0.87409101', '0.27225064', '0.56202091', '0.60125571', '0.23538819'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.06018676 0.75271246 0.38907212] [0.383824 0.15388708 0.07131907] [0.62230921 0.60323601 0.15501901] [0.63067528 0.44234229 0.33787966] [0.43628217 0.57564919 0.17663087] [0.67754545 0.87227111 0.34320651] [0.48457377 0.88492292 0.33721166] [0.16940125 0.68922574 0.97192822] [0.17357637 0.43617767 0.11554702] [0.19388716 0.21736449 0.9300051 ] [0.96037543 0.59619614 0.43755568] [0.2253728 0.74517366 0.46380895] [0.26008243 0.93490247 0.36885047] [0.12131467 0.05348686 0.23995112] [0.99388522 0.94398584 0.25015123] [0.29182808 0.30866118 0.98264514] [0.24315203 0.51531691 0.05789157] [0.55650912 0.87409101 0.27225064] [0.56202091 0.60125571 0.23538819]] spacegroup = 2 cell = [[8.7873, 0, 0], [0.64828071416986, 4.9075668264055, 0], [-3.4662575965111, 2.0979460020578, 8.567327778081]] ========================================= Step Time Energy fmax BFGS: 0 12:10:28 -140.176386 16.679850 BFGS: 1 12:10:29 -145.206225 13.343998 BFGS: 2 12:10:29 -147.534577 8.440610 BFGS: 3 12:10:30 -148.361911 6.410260 BFGS: 4 12:10:30 -149.540951 6.628394 BFGS: 5 12:10:30 -150.022563 3.465099 BFGS: 6 12:10:31 -150.311140 4.799316 BFGS: 7 12:10:31 -150.762531 3.122616 BFGS: 8 12:10:31 -150.603111 12.977053 BFGS: 9 12:10:31 -150.844022 5.179205 BFGS: 10 12:10:32 -150.571032 3.832587 BFGS: 11 12:10:32 -150.867570 2.151865 BFGS: 12 12:10:33 -151.029129 4.835955 BFGS: 13 12:10:33 -150.855087 8.386400 BFGS: 14 12:10:34 -151.136890 11.602804 BFGS: 15 12:10:34 -150.896136 3.053995 BFGS: 16 12:10:34 -151.217236 4.193476 BFGS: 17 12:10:35 -151.245458 9.375896 BFGS: 18 12:10:35 -151.365480 5.945809 BFGS: 19 12:10:35 -151.550929 4.319749 BFGS: 20 12:10:35 -150.929172 8.094103 BFGS: 21 12:10:36 -151.383981 9.576913 BFGS: 22 12:10:36 -151.187549 2.743576 BFGS: 23 12:10:37 -151.302426 2.392319 BFGS: 24 12:10:38 -151.504369 8.824659 BFGS: 25 12:10:38 -151.424807 4.389367 BFGS: 26 12:10:38 -151.601733 9.287753 BFGS: 27 12:10:39 -150.619921 11.573865 BFGS: 28 12:10:39 -151.331050 9.285739 BFGS: 29 12:10:39 -151.137835 3.761000 BFGS: 30 12:10:40 -151.316482 2.577824 BFGS: 31 12:10:40 -151.567822 8.087799 BFGS: 32 12:10:41 -150.518954 12.516081 BFGS: 33 12:10:41 -151.311042 8.851137 BFGS: 34 12:10:42 -150.899503 5.281930 BFGS: 35 12:10:42 -151.279076 2.940067 BFGS: 36 12:10:42 -151.541104 7.465183 BFGS: 37 12:10:43 -149.950582 14.216863 BFGS: 38 12:10:43 -151.244722 4.395065 BFGS: 39 12:10:44 -151.437949 7.265401 BFGS: 40 12:10:44 -150.376163 13.837111 BFGS: 41 12:10:45 -151.429644 10.816564 BFGS: 42 12:10:45 -150.900555 7.882265 BFGS: 43 12:10:46 -151.392228 3.602618 BFGS: 44 12:10:46 -151.304095 11.379799 BFGS: 45 12:10:47 -151.591050 7.801870 BFGS: 46 12:10:47 -151.650233 4.877289 BFGS: 47 12:10:48 -151.679593 2.973864 BFGS: 48 12:10:48 -151.706615 2.687501 BFGS: 49 12:10:49 -151.760000 1.915627 BFGS: 50 12:10:49 -151.767439 2.006460 BFGS: 51 12:10:50 -151.782072 2.232451 BFGS: 52 12:10:50 -151.793457 2.048509 BFGS: 53 12:10:51 -151.812423 1.290332 BFGS: 54 12:10:51 -151.824787 1.013452 BFGS: 55 12:10:51 -151.840689 1.057950 BFGS: 56 12:10:52 -151.872402 2.574818 BFGS: 57 12:10:52 -151.871659 4.830318 BFGS: 58 12:10:52 -151.900682 1.032364 BFGS: 59 12:10:53 -151.913451 0.700706 BFGS: 60 12:10:53 -151.926696 1.578645 BFGS: 61 12:10:54 -151.932335 1.930032 BFGS: 62 12:10:54 -151.946622 2.558453 BFGS: 63 12:10:54 -151.958725 2.771606 BFGS: 64 12:10:54 -151.984793 2.821558 BFGS: 65 12:10:55 -152.012581 2.642715 BFGS: 66 12:10:55 -152.041677 2.358736 BFGS: 67 12:10:55 -152.063945 2.486007 BFGS: 68 12:10:56 -152.084746 2.574970 BFGS: 69 12:10:56 -152.108687 2.739210 BFGS: 70 12:10:57 -152.132441 2.935887 BFGS: 71 12:10:57 -152.158723 2.513386 BFGS: 72 12:10:57 -152.179573 2.528239 BFGS: 73 12:10:58 -152.206125 2.078253 BFGS: 74 12:10:58 -152.224262 1.577804 BFGS: 75 12:10:58 -152.244656 1.433114 BFGS: 76 12:10:59 -152.265629 1.271544 BFGS: 77 12:10:59 -152.294023 1.105636 BFGS: 78 12:10:59 -152.323057 0.723775 BFGS: 79 12:11:00 -152.341437 1.002661 BFGS: 80 12:11:00 -152.365432 0.713606 BFGS: 81 12:11:00 -152.374710 1.497274 BFGS: 82 12:11:01 -152.389225 0.795778 BFGS: 83 12:11:01 -152.400105 1.318507 BFGS: 84 12:11:01 -152.411808 0.385091 BFGS: 85 12:11:02 -152.419189 1.387787 BFGS: 86 12:11:02 -152.429168 0.876301 BFGS: 87 12:11:02 -152.438285 0.960437 BFGS: 88 12:11:03 -152.451305 1.031907 BFGS: 89 12:11:03 -152.464001 0.726498 BFGS: 90 12:11:03 -152.479130 0.576759 BFGS: 91 12:11:04 -152.493458 0.579154 BFGS: 92 12:11:04 -152.504273 0.576561 BFGS: 93 12:11:04 -152.518243 0.799476 BFGS: 94 12:11:05 -152.524935 0.733209 BFGS: 95 12:11:05 -152.537550 0.795539 BFGS: 96 12:11:05 -152.543713 0.733045 BFGS: 97 12:11:05 -152.552011 0.513142 BFGS: 98 12:11:05 -152.560944 0.525241 BFGS: 99 12:11:06 -152.563961 1.613863 BFGS: 100 12:11:06 -152.570678 0.899009 BFGS: 101 12:11:07 -152.581053 0.818504 BFGS: 102 12:11:07 -152.588093 0.807984 BFGS: 103 12:11:08 -152.600397 0.594579 BFGS: 104 12:11:08 -152.612985 0.521629 BFGS: 105 12:11:08 -152.625039 0.555287 BFGS: 106 12:11:08 -152.635490 0.590276 BFGS: 107 12:11:09 -152.644295 0.670745 BFGS: 108 12:11:09 -152.654133 0.712407 BFGS: 109 12:11:10 -152.662822 0.749661 BFGS: 110 12:11:10 -152.672568 0.813709 BFGS: 111 12:11:10 -152.680896 0.879465 BFGS: 112 12:11:11 -152.690268 0.834674 BFGS: 113 12:11:11 -152.700282 0.865595 BFGS: 114 12:11:11 -152.709539 0.780841 BFGS: 115 12:11:12 -152.717775 0.893460 BFGS: 116 12:11:12 -152.725655 0.707419 BFGS: 117 12:11:12 -152.733217 1.064477 BFGS: 118 12:11:13 -152.742930 0.857818 BFGS: 119 12:11:13 -152.749480 0.906084 BFGS: 120 12:11:13 -152.759010 0.948027 BFGS: 121 12:11:13 -152.765150 0.975735 BFGS: 122 12:11:13 -152.771837 0.975104 BFGS: 123 12:11:14 -152.777875 0.972632 BFGS: 124 12:11:14 -152.784865 0.932151 BFGS: 125 12:11:14 -152.800282 0.831711 BFGS: 126 12:11:14 -152.809487 0.969390 BFGS: 127 12:11:15 -152.815980 0.776606 BFGS: 128 12:11:15 -152.826913 0.999661 BFGS: 129 12:11:15 -152.832287 0.913804 BFGS: 130 12:11:15 -152.840365 0.650868 BFGS: 131 12:11:15 -152.849525 0.665651 BFGS: 132 12:11:16 -152.857492 0.478576 BFGS: 133 12:11:16 -152.864395 0.415314 BFGS: 134 12:11:16 -152.871349 0.337586 BFGS: 135 12:11:17 -152.877934 0.276077 BFGS: 136 12:11:17 -152.884797 0.249942 BFGS: 137 12:11:17 -152.892556 0.275286 BFGS: 138 12:11:17 -152.899694 0.352776 BFGS: 139 12:11:18 -152.911279 0.528330 BFGS: 140 12:11:18 -152.923060 0.344105 BFGS: 141 12:11:18 -152.930449 0.758987 BFGS: 142 12:11:19 -152.941968 0.795320 BFGS: 143 12:11:19 -152.950775 1.076009 BFGS: 144 12:11:19 -152.960603 1.115962 BFGS: 145 12:11:19 -152.970265 1.243121 BFGS: 146 12:11:20 -152.982308 0.841425 BFGS: 147 12:11:20 -152.993638 1.106985 BFGS: 148 12:11:20 -153.005340 0.452883 BFGS: 149 12:11:21 -153.011805 0.895930 BFGS: 150 12:11:21 -153.019824 1.290857 BFGS: 151 12:11:21 -153.026154 1.094867 BFGS: 152 12:11:22 -153.035714 0.891407 BFGS: 153 12:11:22 -153.042808 0.906592 BFGS: 154 12:11:22 -153.050853 0.994961 BFGS: 155 12:11:23 -153.058135 1.082553 BFGS: 156 12:11:23 -153.067316 1.199008 BFGS: 157 12:11:23 -153.071381 1.199539 BFGS: 158 12:11:24 -153.074389 1.402196 BFGS: 159 12:11:24 -153.083469 1.441737 BFGS: 160 12:11:25 -153.089111 1.363135 BFGS: 161 12:11:25 -153.095187 1.017528 BFGS: 162 12:11:25 -153.097255 1.055047 BFGS: 163 12:11:25 -153.104210 0.921248 BFGS: 164 12:11:26 -153.106526 1.130425 BFGS: 165 12:11:26 -153.107618 0.835235 BFGS: 166 12:11:26 -153.111621 0.812907 BFGS: 167 12:11:27 -153.116471 0.674846 BFGS: 168 12:11:27 -153.122514 0.637342 BFGS: 169 12:11:27 -153.127442 0.521076 BFGS: 170 12:11:28 -153.131883 0.506585 BFGS: 171 12:11:28 -153.136241 0.415382 BFGS: 172 12:11:28 -153.145306 0.578258 BFGS: 173 12:11:29 -153.150531 0.903018 BFGS: 174 12:11:29 -153.143742 2.520553 BFGS: 175 12:11:29 -153.155167 0.251325 BFGS: 176 12:11:29 -153.157451 0.897768 BFGS: 177 12:11:30 -153.159779 1.249454 BFGS: 178 12:11:30 -153.159520 0.257748 BFGS: 179 12:11:30 -153.164502 0.181285 BFGS: 180 12:11:31 -153.164900 0.613046 BFGS: 181 12:11:31 -153.166238 0.566224 BFGS: 182 12:11:31 -153.169359 0.358268 BFGS: 183 12:11:32 -153.173433 0.228411 BFGS: 184 12:11:32 -153.173124 0.169260 BFGS: 185 12:11:32 -153.174633 0.336084 BFGS: 186 12:11:33 -153.178144 0.407084 BFGS: 187 12:11:33 -153.179888 0.805563 BFGS: 188 12:11:33 -153.178042 0.673564 BFGS: 189 12:11:33 -153.179534 1.128548 BFGS: 190 12:11:34 -153.184404 0.882406 BFGS: 191 12:11:34 -153.188639 0.561498 BFGS: 192 12:11:35 -153.188832 0.508698 BFGS: 193 12:11:35 -153.192858 0.516859 BFGS: 194 12:11:35 -153.197554 0.420425 BFGS: 195 12:11:36 -153.200312 0.505102 BFGS: 196 12:11:36 -153.199386 0.418560 BFGS: 197 12:11:37 -153.202158 0.323360 BFGS: 198 12:11:37 -153.203172 0.281135 BFGS: 199 12:11:37 -153.201997 0.316851 BFGS: 200 12:11:37 -153.202929 0.289745 BFGS: 201 12:11:38 -153.205012 0.253223 BFGS: 202 12:11:38 -153.206659 0.261213 BFGS: 203 12:11:38 -153.209860 0.326289 BFGS: 204 12:11:38 -153.214546 0.307386 BFGS: 205 12:11:39 -153.216414 1.675824 BFGS: 206 12:11:39 -153.222931 0.358060 BFGS: 207 12:11:39 -153.233076 1.114605 BFGS: 208 12:11:39 -153.236690 1.264319 BFGS: 209 12:11:39 -153.238499 1.135118 BFGS: 210 12:11:39 -153.244266 0.971051 BFGS: 211 12:11:39 -153.248446 0.507796 BFGS: 212 12:11:40 -153.249387 0.494317 BFGS: 213 12:11:40 -153.256665 0.483860 BFGS: 214 12:11:40 -153.262439 0.322625 BFGS: 215 12:11:41 -153.266102 0.348092 BFGS: 216 12:11:41 -153.269436 0.315302 BFGS: 217 12:11:41 -153.273532 0.342968 BFGS: 218 12:11:41 -153.277153 0.340911 BFGS: 219 12:11:42 -153.280420 0.363162 BFGS: 220 12:11:42 -153.284674 0.357583 BFGS: 221 12:11:42 -153.286380 0.415224 BFGS: 222 12:11:42 -153.292711 0.408029 BFGS: 223 12:11:43 -153.297194 0.462854 BFGS: 224 12:11:43 -153.301350 0.637662 BFGS: 225 12:11:43 -153.305634 0.489833 BFGS: 226 12:11:43 -153.308102 0.658932 BFGS: 227 12:11:44 -153.313558 0.573713 BFGS: 228 12:11:44 -153.314370 0.608416 BFGS: 229 12:11:44 -153.317822 0.605748 BFGS: 230 12:11:44 -153.320555 0.582882 BFGS: 231 12:11:45 -153.324043 0.590669 BFGS: 232 12:11:45 -153.328179 0.540578 BFGS: 233 12:11:45 -153.330373 0.562825 BFGS: 234 12:11:45 -153.335004 0.508004 BFGS: 235 12:11:46 -153.339400 0.536982 BFGS: 236 12:11:46 -153.341369 0.490554 BFGS: 237 12:11:46 -153.345108 0.479990 BFGS: 238 12:11:46 -153.349087 0.454619 BFGS: 239 12:11:47 -153.353021 0.429162 BFGS: 240 12:11:47 -153.357502 0.424310 BFGS: 241 12:11:47 -153.362933 0.324393 BFGS: 242 12:11:47 -153.368647 0.446209 BFGS: 243 12:11:48 -153.373795 0.301795 BFGS: 244 12:11:48 -153.378785 0.394877 BFGS: 245 12:11:48 -153.384044 0.338982 BFGS: 246 12:11:49 -153.389838 0.357424 BFGS: 247 12:11:49 -153.396883 0.334952 BFGS: 248 12:11:49 -153.402956 0.319016 BFGS: 249 12:11:49 -153.408893 0.322337 BFGS: 250 12:11:50 -153.415707 0.270246 BFGS: 251 12:11:50 -153.421940 0.287037 BFGS: 252 12:11:50 -153.428207 0.234027 BFGS: 253 12:11:51 -153.434649 0.246341 BFGS: 254 12:11:51 -153.441974 0.240829 BFGS: 255 12:11:51 -153.447275 0.223840 BFGS: 256 12:11:52 -153.453762 0.241026 BFGS: 257 12:11:52 -153.461172 0.227218 BFGS: 258 12:11:52 -153.469637 0.246191 BFGS: 259 12:11:52 -153.472079 0.200605 BFGS: 260 12:11:53 -153.478369 0.256567 BFGS: 261 12:11:53 -153.485416 0.229857 BFGS: 262 12:11:53 -153.491216 0.256252 BFGS: 263 12:11:54 -153.498856 0.322127 BFGS: 264 12:11:54 -153.504741 0.269984 BFGS: 265 12:11:54 -153.513627 0.381896 BFGS: 266 12:11:55 -153.519950 0.272309 BFGS: 267 12:11:55 -153.525911 0.411047 BFGS: 268 12:11:56 -153.531870 0.307505 BFGS: 269 12:11:56 -153.538590 0.431857 BFGS: 270 12:11:56 -153.545169 0.508316 BFGS: 271 12:11:57 -153.551079 0.430668 BFGS: 272 12:11:57 -153.557633 0.398712 BFGS: 273 12:11:57 -153.564875 0.724807 BFGS: 274 12:11:57 -153.573210 0.660331 BFGS: 275 12:11:57 -153.581345 1.048774 BFGS: 276 12:11:58 -153.592320 0.589989 BFGS: 277 12:11:58 -153.603265 0.235333 BFGS: 278 12:11:58 -153.607949 0.221496 BFGS: 279 12:11:59 -153.608547 0.331494 BFGS: 280 12:11:59 -153.611635 0.484349 BFGS: 281 12:11:59 -153.616385 0.539639 BFGS: 282 12:12:00 -153.619437 0.483791 BFGS: 283 12:12:00 -153.622502 0.567452 BFGS: 284 12:12:00 -153.626572 0.362823 BFGS: 285 12:12:01 -153.630143 0.608772 BFGS: 286 12:12:01 -153.633787 0.466599 BFGS: 287 12:12:02 -153.641316 0.376526 BFGS: 288 12:12:02 -153.644515 0.441657 BFGS: 289 12:12:02 -153.650467 0.314060 BFGS: 290 12:12:03 -153.657713 0.490087 BFGS: 291 12:12:03 -153.664066 0.267983 BFGS: 292 12:12:03 -153.668390 0.267433 BFGS: 293 12:12:04 -153.674488 0.185295 BFGS: 294 12:12:04 -153.674822 0.415604 BFGS: 295 12:12:04 -153.676944 0.254616 BFGS: 296 12:12:05 -153.683925 0.214388 BFGS: 297 12:12:05 -153.682542 0.141840 BFGS: 298 12:12:05 -153.682029 0.275679 BFGS: 299 12:12:06 -153.682553 0.289159 BFGS: 300 12:12:06 -153.688029 0.339444 BFGS: 301 12:12:06 -153.686915 0.350813 BFGS: 302 12:12:06 -153.691421 0.298198 BFGS: 303 12:12:07 -153.688344 0.353479 BFGS: 304 12:12:07 -153.689121 0.281113 BFGS: 305 12:12:07 -153.692005 0.206368 BFGS: 306 12:12:08 -153.691870 0.163735 BFGS: 307 12:12:08 -153.701415 0.201290 BFGS: 308 12:12:08 -153.700106 0.250484 BFGS: 309 12:12:09 -153.700858 0.275175 BFGS: 310 12:12:09 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9770 12:57:20 -153.775527 0.043167 BFGS: 9771 12:57:20 -153.775874 0.040615 BFGS: 9772 12:57:21 -153.773145 0.046279 BFGS: 9773 12:57:21 -153.775881 0.038854 BFGS: 9774 12:57:21 -153.775884 0.034308 BFGS: 9775 12:57:22 -153.773099 0.048593 BFGS: 9776 12:57:22 -153.773142 0.046445 BFGS: 9777 12:57:22 -153.775526 0.043288 BFGS: 9778 12:57:23 -153.775874 0.040607 BFGS: 9779 12:57:23 -153.773145 0.046276 BFGS: 9780 12:57:23 -153.775881 0.038837 BFGS: 9781 12:57:24 -153.776733 0.061245 BFGS: 9782 12:57:24 -153.773127 0.047432 BFGS: 9783 12:57:24 -153.773093 0.045952 BFGS: 9784 12:57:25 -153.775546 0.043230 BFGS: 9785 12:57:25 -153.775874 0.040622 BFGS: 9786 12:57:25 -153.773093 0.046011 BFGS: 9787 12:57:26 -153.775880 0.039066 BFGS: 9788 12:57:26 -153.775884 0.036529 BFGS: 9789 12:57:26 -153.773096 0.048690 BFGS: 9790 12:57:27 -153.773143 0.046419 BFGS: 9791 12:57:27 -153.775526 0.043296 BFGS: 9792 12:57:27 -153.775874 0.040634 BFGS: 9793 12:57:27 -153.773145 0.046260 BFGS: 9794 12:57:28 -153.775881 0.038874 BFGS: 9795 12:57:28 -153.775884 0.034488 BFGS: 9796 12:57:28 -153.773098 0.048602 BFGS: 9797 12:57:29 -153.773142 0.046444 BFGS: 9798 12:57:29 -153.775526 0.043303 BFGS: 9799 12:57:29 -153.775874 0.040614 BFGS: 9800 12:57:30 -153.773145 0.046271 BFGS: 9801 12:57:30 -153.775881 0.038834 BFGS: 9802 12:57:30 -153.773054 0.073042 BFGS: 9803 12:57:31 -153.773122 0.047606 BFGS: 9804 12:57:31 -153.773092 0.046092 BFGS: 9805 12:57:31 -153.775544 0.043038 BFGS: 9806 12:57:31 -153.775874 0.040577 BFGS: 9807 12:57:31 -153.773092 0.046093 BFGS: 9808 12:57:31 -153.775881 0.038976 BFGS: 9809 12:57:31 -153.775884 0.035945 BFGS: 9810 12:57:32 -153.773097 0.048698 BFGS: 9811 12:57:32 -153.773143 0.046450 BFGS: 9812 12:57:32 -153.775526 0.043154 BFGS: 9813 12:57:32 -153.775874 0.040614 BFGS: 9814 12:57:32 -153.773145 0.046285 BFGS: 9815 12:57:32 -153.775881 0.038857 BFGS: 9816 12:57:33 -153.775884 0.034354 BFGS: 9817 12:57:33 -153.773099 0.048604 BFGS: 9818 12:57:33 -153.773142 0.046455 BFGS: 9819 12:57:34 -153.775526 0.043263 BFGS: 9820 12:57:34 -153.775874 0.040604 BFGS: 9821 12:57:34 -153.773145 0.046284 BFGS: 9822 12:57:35 -153.775881 0.038838 BFGS: 9823 12:57:35 -153.776733 0.061531 BFGS: 9824 12:57:35 -153.773127 0.047431 BFGS: 9825 12:57:35 -153.773093 0.045954 BFGS: 9826 12:57:36 -153.775546 0.043217 BFGS: 9827 12:57:36 -153.775874 0.040621 BFGS: 9828 12:57:36 -153.773093 0.046015 BFGS: 9829 12:57:36 -153.775880 0.039071 BFGS: 9830 12:57:37 -153.775884 0.036554 BFGS: 9831 12:57:37 -153.773096 0.048694 BFGS: 9832 12:57:37 -153.773143 0.046425 BFGS: 9833 12:57:37 -153.775526 0.043284 BFGS: 9834 12:57:38 -153.775874 0.040634 BFGS: 9835 12:57:38 -153.773145 0.046265 BFGS: 9836 12:57:38 -153.775881 0.038878 BFGS: 9837 12:57:39 -153.775884 0.034519 BFGS: 9838 12:57:39 -153.773098 0.048610 BFGS: 9839 12:57:39 -153.773142 0.046452 BFGS: 9840 12:57:39 -153.775526 0.043285 BFGS: 9841 12:57:39 -153.775874 0.040612 BFGS: 9842 12:57:40 -153.773145 0.046278 BFGS: 9843 12:57:40 -153.775881 0.038836 BFGS: 9844 12:57:40 -153.775884 0.034059 BFGS: 9845 12:57:40 -153.773100 0.048524 BFGS: 9846 12:57:41 -153.773143 0.046420 BFGS: 9847 12:57:41 -153.775526 0.043460 BFGS: 9848 12:57:42 -153.775874 0.040628 BFGS: 9849 12:57:42 -153.773145 0.046256 BFGS: 9850 12:57:42 -153.775881 0.038860 BFGS: 9851 12:57:42 -153.775884 0.034599 BFGS: 9852 12:57:43 -153.773098 0.048642 BFGS: 9853 12:57:43 -153.773142 0.046450 BFGS: 9854 12:57:43 -153.775526 0.043371 BFGS: 9855 12:57:44 -153.775874 0.040611 BFGS: 9856 12:57:44 -153.773145 0.046274 BFGS: 9857 12:57:44 -153.775881 0.038827 BFGS: 9858 12:57:44 -153.776733 0.061296 BFGS: 9859 12:57:45 -153.773127 0.047424 BFGS: 9860 12:57:45 -153.773093 0.045941 BFGS: 9861 12:57:45 -153.775546 0.043321 BFGS: 9862 12:57:46 -153.775874 0.040636 BFGS: 9863 12:57:46 -153.773093 0.046001 BFGS: 9864 12:57:46 -153.775881 0.039075 BFGS: 9865 12:57:47 -153.775884 0.036552 BFGS: 9866 12:57:47 -153.773096 0.048698 BFGS: 9867 12:57:47 -153.773143 0.046414 BFGS: 9868 12:57:48 -153.775526 0.043372 BFGS: 9869 12:57:48 -153.775874 0.040652 BFGS: 9870 12:57:48 -153.773145 0.046254 BFGS: 9871 12:57:48 -153.775881 0.038881 BFGS: 9872 12:57:49 -153.775884 0.034474 BFGS: 9873 12:57:49 -153.773098 0.048605 BFGS: 9874 12:57:49 -153.773142 0.046439 BFGS: 9875 12:57:49 -153.775526 0.043369 BFGS: 9876 12:57:50 -153.775874 0.040632 BFGS: 9877 12:57:50 -153.773145 0.046266 BFGS: 9878 12:57:50 -153.775881 0.038841 BFGS: 9879 12:57:51 -153.773054 0.073038 BFGS: 9880 12:57:51 -153.773122 0.047600 BFGS: 9881 12:57:51 -153.773092 0.046083 BFGS: 9882 12:57:51 -153.775543 0.043090 BFGS: 9883 12:57:52 -153.775874 0.040597 BFGS: 9884 12:57:52 -153.773092 0.046086 BFGS: 9885 12:57:52 -153.775881 0.038988 BFGS: 9886 12:57:52 -153.775884 0.035932 BFGS: 9887 12:57:53 -153.773096 0.048701 BFGS: 9888 12:57:53 -153.773143 0.046447 BFGS: 9889 12:57:53 -153.775526 0.043203 BFGS: 9890 12:57:54 -153.775874 0.040633 BFGS: 9891 12:57:54 -153.773145 0.046282 BFGS: 9892 12:57:54 -153.775881 0.038865 BFGS: 9893 12:57:55 -153.775884 0.034212 BFGS: 9894 12:57:55 -153.773099 0.048578 BFGS: 9895 12:57:55 -153.773142 0.046442 BFGS: 9896 12:57:55 -153.775526 0.043353 BFGS: 9897 12:57:56 -153.775874 0.040628 BFGS: 9898 12:57:56 -153.773145 0.046275 BFGS: 9899 12:57:56 -153.775881 0.038854 BFGS: 9900 12:57:57 -153.775884 0.034417 BFGS: 9901 12:57:57 -153.773098 0.048622 BFGS: 9902 12:57:57 -153.773142 0.046452 BFGS: 9903 12:57:58 -153.775526 0.043364 BFGS: 9904 12:57:58 -153.775874 0.040619 BFGS: 9905 12:57:58 -153.773145 0.046280 BFGS: 9906 12:57:59 -153.775881 0.038839 BFGS: 9907 12:57:59 -153.775884 0.034333 BFGS: 9908 12:57:59 -153.773098 0.048615 BFGS: 9909 12:57:59 -153.773142 0.046449 BFGS: 9910 12:58:00 -153.775526 0.043405 BFGS: 9911 12:58:00 -153.775874 0.040621 BFGS: 9912 12:58:00 -153.773145 0.046277 BFGS: 9913 12:58:01 -153.775881 0.038840 BFGS: 9914 12:58:01 -153.775884 0.034421 BFGS: 9915 12:58:01 -153.773098 0.048637 BFGS: 9916 12:58:02 -153.773142 0.046453 BFGS: 9917 12:58:02 -153.775526 0.043406 BFGS: 9918 12:58:02 -153.775874 0.040620 BFGS: 9919 12:58:03 -153.773145 0.046279 BFGS: 9920 12:58:03 -153.775881 0.038836 BFGS: 9921 12:58:03 -153.776733 0.061521 BFGS: 9922 12:58:04 -153.773127 0.047440 BFGS: 9923 12:58:04 -153.773093 0.045952 BFGS: 9924 12:58:04 -153.775545 0.043319 BFGS: 9925 12:58:04 -153.775874 0.040642 BFGS: 9926 12:58:05 -153.773093 0.046012 BFGS: 9927 12:58:05 -153.775881 0.039079 BFGS: 9928 12:58:05 -153.775884 0.036552 BFGS: 9929 12:58:06 -153.773096 0.048715 BFGS: 9930 12:58:06 -153.773143 0.046423 BFGS: 9931 12:58:06 -153.775526 0.043378 BFGS: 9932 12:58:07 -153.775874 0.040657 BFGS: 9933 12:58:07 -153.773145 0.046264 BFGS: 9934 12:58:07 -153.775881 0.038885 BFGS: 9935 12:58:07 -153.775884 0.034474 BFGS: 9936 12:58:07 -153.773098 0.048620 BFGS: 9937 12:58:08 -153.773142 0.046449 BFGS: 9938 12:58:08 -153.775525 0.043377 BFGS: 9939 12:58:08 -153.775874 0.040637 BFGS: 9940 12:58:08 -153.773145 0.046276 BFGS: 9941 12:58:09 -153.775881 0.038845 BFGS: 9942 12:58:09 -153.773055 0.073038 BFGS: 9943 12:58:09 -153.773122 0.047612 BFGS: 9944 12:58:09 -153.773092 0.046093 BFGS: 9945 12:58:10 -153.775543 0.043099 BFGS: 9946 12:58:10 -153.775874 0.040602 BFGS: 9947 12:58:10 -153.773092 0.046096 BFGS: 9948 12:58:10 -153.775881 0.038992 BFGS: 9949 12:58:11 -153.775884 0.035936 BFGS: 9950 12:58:11 -153.773096 0.048713 BFGS: 9951 12:58:11 -153.773143 0.046457 BFGS: 9952 12:58:11 -153.775526 0.043212 BFGS: 9953 12:58:12 -153.775874 0.040638 BFGS: 9954 12:58:12 -153.773145 0.046292 BFGS: 9955 12:58:12 -153.775881 0.038868 BFGS: 9956 12:58:13 -153.775884 0.034215 BFGS: 9957 12:58:13 -153.773099 0.048590 BFGS: 9958 12:58:13 -153.773142 0.046452 BFGS: 9959 12:58:14 -153.775525 0.043361 BFGS: 9960 12:58:14 -153.775874 0.040633 BFGS: 9961 12:58:14 -153.773145 0.046285 BFGS: 9962 12:58:15 -153.775881 0.038858 BFGS: 9963 12:58:15 -153.775884 0.034413 BFGS: 9964 12:58:15 -153.773098 0.048633 BFGS: 9965 12:58:16 -153.773142 0.046462 BFGS: 9966 12:58:16 -153.775525 0.043372 BFGS: 9967 12:58:17 -153.775874 0.040624 BFGS: 9968 12:58:17 -153.773145 0.046290 BFGS: 9969 12:58:17 -153.775881 0.038843 BFGS: 9970 12:58:17 -153.776733 0.060391 BFGS: 9971 12:58:18 -153.773127 0.047438 BFGS: 9972 12:58:18 -153.773093 0.045964 BFGS: 9973 12:58:18 -153.775545 0.043299 BFGS: 9974 12:58:19 -153.775874 0.040645 BFGS: 9975 12:58:19 -153.773093 0.046023 BFGS: 9976 12:58:19 -153.775881 0.039081 BFGS: 9977 12:58:19 -153.775884 0.036543 BFGS: 9978 12:58:20 -153.773096 0.048716 BFGS: 9979 12:58:20 -153.773143 0.046433 BFGS: 9980 12:58:20 -153.775525 0.043365 BFGS: 9981 12:58:20 -153.775874 0.040658 BFGS: 9982 12:58:21 -153.773145 0.046273 BFGS: 9983 12:58:21 -153.775881 0.038888 BFGS: 9984 12:58:21 -153.775884 0.034472 BFGS: 9985 12:58:21 -153.773098 0.048622 BFGS: 9986 12:58:22 -153.773142 0.046458 BFGS: 9987 12:58:22 -153.775525 0.043366 BFGS: 9988 12:58:22 -153.775874 0.040638 BFGS: 9989 12:58:23 -153.773145 0.046285 BFGS: 9990 12:58:23 -153.775881 0.038848 BFGS: 9991 12:58:23 -153.773055 0.073038 BFGS: 9992 12:58:23 -153.773122 0.047619 BFGS: 9993 12:58:24 -153.773092 0.046102 BFGS: 9994 12:58:24 -153.775543 0.043091 BFGS: 9995 12:58:24 -153.775874 0.040602 BFGS: 9996 12:58:25 -153.773092 0.046105 BFGS: 9997 12:58:25 -153.775881 0.038995 BFGS: 9998 12:58:25 -153.775884 0.035944 BFGS: 9999 12:58:26 -153.773096 0.048717 BFGS: 10000 12:58:26 -153.773143 0.046465 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05562839861902498 eV/Angstrom Maximum stress component: 0.0004601501349800494 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', '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'] basis = [[0.03344872 0.71679667 0.37642059] [0.96655128 0.28320333 0.62357941] [0.25461169 0.98696193 0.06490443] [0.74538831 0.01303807 0.93509557] [0.59049166 0.60818391 0.11712918] [0.40950834 0.39181609 0.88287082] [0.71323231 0.4076 0.30913937] [0.28676769 0.5924 0.69086063] [0.47952375 0.50321489 0.23731438] [0.52047625 0.49678511 0.76268562] [0.65660319 0.90933745 0.41677579] [0.34339681 0.09066255 0.58322421] [0.42895681 0.0297729 0.32682955] [0.57104319 0.9702271 0.67317045] [0.1082955 0.49546368 0.8916901 ] [0.8917045 0.50453632 0.1083099 ] [0.16844866 0.50337822 0.10843498] [0.83155134 0.49662178 0.89156502] [0.31318688 0.0379187 0.88952856] [0.68681312 0.9620813 0.11047144] [0.94434714 0.61938553 0.44103101] [0.05565286 0.38061447 0.55896899] [0.22170736 0.58019708 0.41732307] [0.77829264 0.41980292 0.58267693] [0.2671657 0.73586528 0.35475512] [0.7328343 0.26413472 0.64524488] [0.12079266 0.99869214 0.25303875] [0.87920734 0.00130786 0.74696125] [0.97949936 0.97815312 0.26508855] [0.02050064 0.02184688 0.73491145] [0.30275239 0.09429116 0.0029482 ] [0.69724761 0.90570884 0.9970518 ] [0.19478281 0.45519655 0.0010497 ] [0.80521719 0.54480345 0.9989503 ] [0.55280709 0.9428092 0.32357169] [0.44719291 0.0571908 0.67642831] [0.59016422 0.54658768 0.23065939] [0.40983578 0.45341232 0.76934061]] cellpar = Cell([[8.747144268779245, 1.0295844130882847, 0.2372646854512628], [1.2430018343084512, 4.155671198500134, -0.4245604927366684], [-2.936554427329091, 0.5450685897137443, 8.401788400874995]]) forces = [[ 1.15617624e-02 -5.78839726e-03 1.94789982e-03] [-1.15617624e-02 5.78839726e-03 -1.94789982e-03] [ 3.63724116e-04 6.62306537e-04 -3.01068236e-04] [-3.63724116e-04 -6.62306537e-04 3.01068236e-04] [ 2.17303518e-04 3.35368393e-05 -2.46796926e-04] [-2.17303518e-04 -3.35368393e-05 2.46796926e-04] [-7.31924468e-05 2.74078344e-04 3.74149717e-05] [ 7.31924468e-05 -2.74078344e-04 -3.74149717e-05] [-2.47944892e-04 -6.98858241e-05 -1.06606931e-04] [ 2.47944892e-04 6.98858241e-05 1.06606931e-04] [ 1.97011365e-04 -5.53985703e-05 -3.50640632e-04] [-1.97011365e-04 5.53985703e-05 3.50640632e-04] [-1.86281025e-04 -2.24007052e-04 -1.21392423e-04] [ 1.86281025e-04 2.24007052e-04 1.21392423e-04] [ 1.28282591e-03 -1.49820201e-04 2.03346843e-03] [-1.28282591e-03 1.49820201e-04 -2.03346843e-03] [ 1.08281787e-03 -7.34264036e-04 -1.74728881e-03] [-1.08281787e-03 7.34264036e-04 1.74728881e-03] [-3.46893570e-04 5.75064284e-04 2.69857027e-04] [ 3.46893570e-04 -5.75064284e-04 -2.69857027e-04] [-2.06430796e-02 5.56283986e-02 1.16773738e-02] [ 2.06430796e-02 -5.56283986e-02 -1.16773738e-02] [ 8.53972939e-03 1.21132762e-03 -3.11660207e-04] [-8.53972939e-03 -1.21132762e-03 3.11660207e-04] [ 1.34984651e-03 8.28366395e-03 -5.20477226e-03] [-1.34984651e-03 -8.28366395e-03 5.20477226e-03] [ 8.07630238e-03 2.69328140e-02 4.19641446e-02] [-8.07630238e-03 -2.69328140e-02 -4.19641446e-02] [-1.17431267e-02 5.30867501e-02 1.41257923e-02] [ 1.17431267e-02 -5.30867501e-02 -1.41257923e-02] [-6.76028134e-03 1.41941110e-02 -6.59006251e-03] [ 6.76028134e-03 -1.41941110e-02 6.59006251e-03] [ 1.53084171e-02 -5.16187994e-02 -2.90649570e-02] [-1.53084171e-02 5.16187994e-02 2.90649570e-02] [ 1.88315822e-03 -1.00260420e-04 5.91023913e-03] [-1.88315822e-03 1.00260420e-04 -5.91023913e-03] [ 2.56155884e-07 -1.69930860e-04 -3.90075835e-04] [-2.56155884e-07 1.69930860e-04 3.90075835e-04]] stress = [-4.60150135e-04 -2.52847762e-04 -2.03374307e-04 3.13527170e-04 2.75755077e-04 6.76092468e-05] energy per atom = -3.9917118049339533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0