element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B5C5D_mP56_14_3e_5e_5e_e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1558', '0.68909564', '0.99381172', '160.5175', '0.38082058', '0.74202712', '0.27146192', '0.3761357', '0.99585319', '0.25986908', '0.31598713', '0.23029427', '0.21298692', '0.27397738', '0.53864954', '0.1729828', '0.98391593', '0.65334022', '0.89996565', '0.073730707', '0.87896142', '0.035117619', '0.70598126', '0.90959751', '0.50251051', '0.68579108', '0.089837642', '0.47660816', '0.19743484', '0.63738403', '0.10422824', '0.25941437', '0.87214114', '0.17290652', '0.22945154', '0.10567803', '0.14958863', '0.36974868', '0.34717986', '0.25268336', '0.61815666', '8.6870087e-05', '0.44072791', '0.63797863', '0.72879812', '0.49659525'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[6.1917942e-01 7.4202712e-01 1.0935866e-01] [6.2386430e-01 9.9585319e-01 1.1626662e-01] [6.8401287e-01 2.3029427e-01 1.0300021e-01] [7.2602262e-01 5.3864954e-01 1.0099458e-01] [1.6084070e-02 6.5334022e-01 8.3950280e-02] [9.2626929e-01 8.7896142e-01 3.8613088e-02] [2.9401874e-01 9.0959751e-01 2.0347075e-01] [3.1420892e-01 8.9837642e-02 2.0918292e-01] [8.0256516e-01 6.3738403e-01 9.3206600e-02] [7.4058563e-01 8.7214114e-01 8.6507850e-02] [7.7054846e-01 1.0567803e-01 7.9862910e-02] [6.3025132e-01 3.4717986e-01 1.1706532e-01] [3.8184334e-01 8.6870087e-05 1.7742875e-01] [3.6202137e-01 7.2879812e-01 1.4138338e-01]] spacegroup = 14 cell = [[4.7763, 0, 0], [0, 9.7547, 0], [2.1293023734162, 0, 13.906125364118]] ========================================= Step Time Energy fmax BFGS: 0 01:16:51 -256.258134 16.820158 BFGS: 1 01:16:54 -262.743288 16.040030 BFGS: 2 01:16:56 -260.115409 19.623807 BFGS: 3 01:16:58 -261.422195 19.806720 BFGS: 4 01:16:59 -263.259759 16.577274 BFGS: 5 01:16:59 -267.548094 8.514337 BFGS: 6 01:17:01 -266.122731 18.990393 BFGS: 7 01:17:02 -266.959455 16.825509 BFGS: 8 01:17:04 -266.428431 11.858279 BFGS: 9 01:17:06 -267.966085 9.421803 BFGS: 10 01:17:08 -267.023121 13.537693 BFGS: 11 01:17:11 -268.539217 5.484055 BFGS: 12 01:17:13 -267.830487 9.748521 BFGS: 13 01:17:14 -268.523663 8.823953 BFGS: 14 01:17:16 -265.985254 13.007148 BFGS: 15 01:17:17 -267.998197 15.834546 BFGS: 16 01:17:20 -265.676790 15.553341 BFGS: 17 01:17:22 -268.347015 9.838208 BFGS: 18 01:17:24 -266.948508 13.537102 BFGS: 19 01:17:27 -269.178840 21.211613 BFGS: 20 01:17:28 -266.225229 14.260767 BFGS: 21 01:17:29 -268.726458 9.338102 BFGS: 22 01:17:31 -268.677680 16.026614 BFGS: 23 01:17:31 -270.126646 5.303653 BFGS: 24 01:17:34 -270.061727 7.500756 BFGS: 25 01:17:36 -270.495166 3.821375 BFGS: 26 01:17:37 -270.407180 22.389126 BFGS: 27 01:17:39 -270.687673 3.266966 BFGS: 28 01:17:41 -270.803886 3.413175 BFGS: 29 01:17:41 -270.908151 2.597423 BFGS: 30 01:17:43 -271.019120 1.838044 BFGS: 31 01:17:45 -271.071613 1.977220 BFGS: 32 01:17:46 -271.101224 1.824066 BFGS: 33 01:17:47 -271.139229 1.241613 BFGS: 34 01:17:49 -271.209693 2.411066 BFGS: 35 01:17:51 -271.288112 1.589551 BFGS: 36 01:17:53 -271.348664 3.761977 BFGS: 37 01:17:55 -271.401701 2.216674 BFGS: 38 01:17:58 -271.454203 1.493567 BFGS: 39 01:17:59 -271.492421 1.492537 BFGS: 40 01:18:00 -271.534378 1.615032 BFGS: 41 01:18:03 -271.561160 1.702275 BFGS: 42 01:18:05 -271.592804 1.574822 BFGS: 43 01:18:07 -271.616222 0.533836 BFGS: 44 01:18:09 -271.632872 0.498708 BFGS: 45 01:18:11 -271.648823 1.200609 BFGS: 46 01:18:12 -271.657473 1.013584 BFGS: 47 01:18:14 -271.674807 1.506194 BFGS: 48 01:18:16 -271.685604 1.406417 BFGS: 49 01:18:18 -271.704358 1.148412 BFGS: 50 01:18:19 -271.719046 0.944857 BFGS: 51 01:18:21 -271.735852 0.767293 BFGS: 52 01:18:24 -271.745230 0.557921 BFGS: 53 01:18:27 -271.759957 0.362144 BFGS: 54 01:18:29 -271.779650 0.731240 BFGS: 55 01:18:31 -271.795446 0.486156 BFGS: 56 01:18:33 -271.815460 0.497695 BFGS: 57 01:18:35 -271.834703 0.476204 BFGS: 58 01:18:37 -271.853763 0.455544 BFGS: 59 01:18:40 -271.869720 0.440983 BFGS: 60 01:18:42 -271.885835 0.417284 BFGS: 61 01:18:44 -271.900557 0.415746 BFGS: 62 01:18:45 -271.914637 0.395915 BFGS: 63 01:18:47 -271.927413 0.402482 BFGS: 64 01:18:48 -271.933731 0.434841 BFGS: 65 01:18:50 -271.944626 0.453873 BFGS: 66 01:18:51 -271.955674 0.484486 BFGS: 67 01:18:52 -271.965315 0.496824 BFGS: 68 01:18:53 -271.975684 0.520320 BFGS: 69 01:18:54 -271.984389 0.528326 BFGS: 70 01:18:55 -271.994753 0.534057 BFGS: 71 01:18:56 -272.003212 0.537810 BFGS: 72 01:18:58 -272.012570 0.528317 BFGS: 73 01:18:59 -272.021242 0.522967 BFGS: 74 01:19:00 -272.030483 0.499343 BFGS: 75 01:19:01 -272.039378 0.482817 BFGS: 76 01:19:02 -272.048730 0.447885 BFGS: 77 01:19:03 -272.057980 1.144517 BFGS: 78 01:19:04 -272.068829 0.619208 BFGS: 79 01:19:05 -272.077515 0.650461 BFGS: 80 01:19:06 -272.086807 0.588092 BFGS: 81 01:19:07 -272.095913 0.336332 BFGS: 82 01:19:08 -272.106804 0.926310 BFGS: 83 01:19:09 -272.116256 0.611001 BFGS: 84 01:19:10 -272.125574 0.662027 BFGS: 85 01:19:11 -272.136980 0.546623 BFGS: 86 01:19:12 -272.146524 0.442878 BFGS: 87 01:19:13 -272.156675 0.486888 BFGS: 88 01:19:14 -272.166490 0.405183 BFGS: 89 01:19:15 -272.179074 0.732745 BFGS: 90 01:19:16 -272.189513 0.631435 BFGS: 91 01:19:17 -272.203172 0.915576 BFGS: 92 01:19:18 -272.215087 0.867932 BFGS: 93 01:19:19 -272.227074 1.086523 BFGS: 94 01:19:20 -272.240333 1.101333 BFGS: 95 01:19:21 -272.253146 1.254501 BFGS: 96 01:19:22 -272.267126 1.294153 BFGS: 97 01:19:23 -272.280940 1.383349 BFGS: 98 01:19:24 -272.295597 1.392372 BFGS: 99 01:19:24 -272.310359 1.385675 BFGS: 100 01:19:25 -272.327406 1.273724 BFGS: 101 01:19:26 -272.347011 1.130683 BFGS: 102 01:19:28 -272.369476 0.938991 BFGS: 103 01:19:32 -272.389860 0.929470 BFGS: 104 01:19:35 -272.417675 1.139417 BFGS: 105 01:19:39 -272.448194 0.869423 BFGS: 106 01:19:42 -272.472879 0.753231 BFGS: 107 01:19:46 -272.489359 0.789842 BFGS: 108 01:19:51 -272.503847 0.801377 BFGS: 109 01:19:54 -272.517413 0.818456 BFGS: 110 01:19:56 -272.530377 0.829276 BFGS: 111 01:19:58 -272.544563 0.875635 BFGS: 112 01:19:58 -272.559519 0.875262 BFGS: 113 01:19:59 -272.572496 0.836764 BFGS: 114 01:20:01 -272.584840 0.809312 BFGS: 115 01:20:03 -272.596582 0.781146 BFGS: 116 01:20:05 -272.607790 0.755395 BFGS: 117 01:20:07 -272.617658 0.701885 BFGS: 118 01:20:09 -272.627791 0.709870 BFGS: 119 01:20:10 -272.637305 0.677951 BFGS: 120 01:20:12 -272.649837 0.642224 BFGS: 121 01:20:14 -272.659276 0.601861 BFGS: 122 01:20:15 -272.667559 0.561328 BFGS: 123 01:20:17 -272.675215 0.545128 BFGS: 124 01:20:18 -272.682592 0.502212 BFGS: 125 01:20:20 -272.689749 0.463015 BFGS: 126 01:20:21 -272.696530 0.419587 BFGS: 127 01:20:23 -272.702688 0.375074 BFGS: 128 01:20:25 -272.710195 0.386800 BFGS: 129 01:20:26 -272.715552 0.404481 BFGS: 130 01:20:28 -272.720563 0.421810 BFGS: 131 01:20:30 -272.725250 0.440416 BFGS: 132 01:20:31 -272.731575 0.458802 BFGS: 133 01:20:33 -272.735715 0.478195 BFGS: 134 01:20:34 -272.739642 0.498695 BFGS: 135 01:20:36 -272.743395 0.518565 BFGS: 136 01:20:37 -272.747120 0.539821 BFGS: 137 01:20:38 -272.751586 0.560460 BFGS: 138 01:20:39 -272.755158 0.587161 BFGS: 139 01:20:41 -272.757079 0.618782 BFGS: 140 01:20:42 -272.760736 0.646101 BFGS: 141 01:20:43 -272.764809 0.682550 BFGS: 142 01:20:44 -272.769593 0.709632 BFGS: 143 01:20:46 -272.774313 0.745764 BFGS: 144 01:20:47 -272.778560 0.774281 BFGS: 145 01:20:48 -272.784514 0.810048 BFGS: 146 01:20:50 -272.790196 0.838690 BFGS: 147 01:20:56 -272.799446 0.876252 BFGS: 148 01:20:57 -272.807434 0.906501 BFGS: 149 01:21:02 -272.816285 0.949454 BFGS: 150 01:21:08 -272.826895 0.976736 BFGS: 151 01:21:10 -272.838998 1.027042 BFGS: 152 01:21:13 -272.850195 1.042069 BFGS: 153 01:21:15 -272.862056 1.098960 BFGS: 154 01:21:17 -272.874646 1.100966 BFGS: 155 01:21:18 -272.889076 1.159521 BFGS: 156 01:21:20 -272.903420 1.146002 BFGS: 157 01:21:21 -272.914709 1.201833 BFGS: 158 01:21:23 -272.927080 1.175637 BFGS: 159 01:21:25 -272.939154 1.247911 BFGS: 160 01:21:27 -272.953388 1.222453 BFGS: 161 01:21:29 -272.964747 1.280134 BFGS: 162 01:21:32 -272.976074 1.257584 BFGS: 163 01:21:36 -272.986741 1.300035 BFGS: 164 01:21:39 -272.997229 1.281711 BFGS: 165 01:21:43 -273.007669 1.311641 BFGS: 166 01:21:46 -273.019290 1.298219 BFGS: 167 01:21:47 -273.032374 1.313122 BFGS: 168 01:21:49 -273.042730 1.302929 BFGS: 169 01:21:52 -273.055109 1.315912 BFGS: 170 01:21:54 -273.065646 1.310317 BFGS: 171 01:21:56 -273.076396 1.318974 BFGS: 172 01:21:59 -273.087108 1.317877 BFGS: 173 01:22:03 -273.097646 1.326272 BFGS: 174 01:22:04 -273.107994 1.328189 BFGS: 175 01:22:07 -273.118153 1.339624 BFGS: 176 01:22:11 -273.128103 1.344667 BFGS: 177 01:22:14 -273.145470 1.368182 BFGS: 178 01:22:18 -273.154728 1.465361 BFGS: 179 01:22:24 -273.164683 1.460496 BFGS: 180 01:22:27 -273.175110 1.508904 BFGS: 181 01:22:30 -273.191764 1.413199 BFGS: 182 01:22:32 -273.198012 1.434313 BFGS: 183 01:22:34 -273.212832 1.479993 BFGS: 184 01:22:36 -273.230523 1.333581 BFGS: 185 01:22:39 -273.259770 1.394702 BFGS: 186 01:22:43 -273.264703 1.253293 BFGS: 187 01:22:49 -273.276958 1.375516 BFGS: 188 01:22:55 -273.286569 1.315167 BFGS: 189 01:22:58 -273.294970 1.384836 BFGS: 190 01:23:00 -273.303012 1.370630 BFGS: 191 01:23:01 -273.312096 1.398374 BFGS: 192 01:23:02 -273.321512 1.393538 BFGS: 193 01:23:02 -273.329169 1.395852 BFGS: 194 01:23:05 -273.337085 1.384346 BFGS: 195 01:23:09 -273.347179 1.372073 BFGS: 196 01:23:11 -273.357952 1.353455 BFGS: 197 01:23:13 -273.367001 1.339254 BFGS: 198 01:23:14 -273.375830 1.350754 BFGS: 199 01:23:15 -273.385031 1.347927 BFGS: 200 01:23:17 -273.403408 1.337371 BFGS: 201 01:23:18 -273.416231 1.364371 BFGS: 202 01:23:20 -273.425694 1.275269 BFGS: 203 01:23:22 -273.438423 1.096940 BFGS: 204 01:23:26 -273.449742 0.965729 BFGS: 205 01:23:31 -273.459685 0.889588 BFGS: 206 01:23:32 -273.471148 0.813712 BFGS: 207 01:23:33 -273.481792 0.733519 BFGS: 208 01:23:34 -273.492506 0.660706 BFGS: 209 01:23:35 -273.501309 0.586365 BFGS: 210 01:23:35 -273.512132 0.518459 BFGS: 211 01:23:37 -273.520714 0.446982 BFGS: 212 01:23:39 -273.533047 0.389140 BFGS: 213 01:23:40 -273.543381 0.364861 BFGS: 214 01:23:42 -273.554512 0.364106 BFGS: 215 01:23:45 -273.565781 0.401775 BFGS: 216 01:23:47 -273.588828 0.484550 BFGS: 217 01:23:49 -273.602164 0.626976 BFGS: 218 01:23:54 -273.613468 0.696439 BFGS: 219 01:23:56 -273.628560 0.813549 BFGS: 220 01:23:58 -273.640449 0.863620 BFGS: 221 01:24:00 -273.651955 0.947576 BFGS: 222 01:24:04 -273.662748 0.968559 BFGS: 223 01:24:08 -273.674155 1.044136 BFGS: 224 01:24:13 -273.691138 1.261801 BFGS: 225 01:24:16 -273.714150 1.010392 BFGS: 226 01:24:19 -273.734157 0.670270 BFGS: 227 01:24:23 -273.751329 0.659754 BFGS: 228 01:24:27 -273.769207 0.895834 BFGS: 229 01:24:29 -273.795305 0.688867 BFGS: 230 01:24:29 -273.812392 0.762993 BFGS: 231 01:24:30 -273.836993 0.809848 BFGS: 232 01:24:31 -273.871974 1.150482 BFGS: 233 01:24:32 -273.887273 1.436625 BFGS: 234 01:24:33 -273.967340 1.393809 BFGS: 235 01:24:35 -273.992068 2.175735 BFGS: 236 01:24:36 -274.017942 1.910428 BFGS: 237 01:24:37 -274.035857 0.940453 BFGS: 238 01:24:38 -274.047486 0.933599 BFGS: 239 01:24:40 -274.064173 0.904349 BFGS: 240 01:24:41 -274.080374 0.885457 BFGS: 241 01:24:44 -274.095980 0.808417 BFGS: 242 01:24:47 -274.111468 0.781751 BFGS: 243 01:24:50 -274.125853 0.733490 BFGS: 244 01:24:52 -274.143450 0.675525 BFGS: 245 01:24:54 -274.154473 0.608352 BFGS: 246 01:24:56 -274.169429 0.628819 BFGS: 247 01:24:58 -274.182426 0.453023 BFGS: 248 01:24:59 -274.196079 0.396725 BFGS: 249 01:25:00 -274.209673 0.244555 BFGS: 250 01:25:01 -274.223723 0.433639 BFGS: 251 01:25:02 -274.234714 0.231704 BFGS: 252 01:25:03 -274.247205 0.337313 BFGS: 253 01:25:04 -274.263155 0.272030 BFGS: 254 01:25:05 -274.276177 0.353002 BFGS: 255 01:25:06 -274.286796 0.336160 BFGS: 256 01:25:07 -274.302775 0.298390 BFGS: 257 01:25:08 -274.315594 0.245956 BFGS: 258 01:25:09 -274.329849 0.361226 BFGS: 259 01:25:10 -274.338418 0.486181 BFGS: 260 01:25:11 -274.344373 0.555357 BFGS: 261 01:25:12 -274.352416 0.572471 BFGS: 262 01:25:13 -274.357669 0.568171 BFGS: 263 01:25:14 -274.378123 0.524980 BFGS: 264 01:25:15 -274.388473 0.386659 BFGS: 265 01:25:16 -274.396715 0.368066 BFGS: 266 01:25:16 -274.404914 0.353874 BFGS: 267 01:25:18 -274.408869 0.376440 BFGS: 268 01:25:20 -274.423181 0.625040 BFGS: 269 01:25:22 -274.431554 0.923867 BFGS: 270 01:25:23 -274.441506 0.897576 BFGS: 271 01:25:25 -274.453002 0.475167 BFGS: 272 01:25:26 -274.462996 0.452450 BFGS: 273 01:25:31 -274.463621 0.299497 BFGS: 274 01:25:33 -274.489145 0.387988 BFGS: 275 01:25:36 -274.495384 0.499289 BFGS: 276 01:25:39 -274.506169 0.522371 BFGS: 277 01:25:42 -274.520469 0.469905 BFGS: 278 01:25:45 -274.532992 0.424040 BFGS: 279 01:25:48 -274.543455 0.429946 BFGS: 280 01:25:51 -274.557727 0.418776 BFGS: 281 01:25:56 -274.570347 0.398629 BFGS: 282 01:26:00 -274.570408 0.434426 BFGS: 283 01:26:06 -274.581318 0.486110 BFGS: 284 01:26:09 -274.588655 0.561347 BFGS: 285 01:26:10 -274.593703 0.638870 BFGS: 286 01:26:11 -274.612628 0.603380 BFGS: 287 01:26:13 -274.621452 1.042599 BFGS: 288 01:26:18 -274.630091 0.505524 BFGS: 289 01:26:20 -274.637662 1.031377 BFGS: 290 01:26:22 -274.641857 0.728470 BFGS: 291 01:26:23 -274.647895 0.698682 BFGS: 292 01:26:24 -274.652444 0.697649 BFGS: 293 01:26:26 -274.654974 0.730356 BFGS: 294 01:26:27 -274.660208 0.741560 BFGS: 295 01:26:28 -274.667725 0.730697 BFGS: 296 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-276.987965 0.767272 BFGS: 8394 04:18:47 -276.986226 0.798138 BFGS: 8395 04:18:48 -276.989670 0.647168 BFGS: 8396 04:18:49 -276.988585 0.792115 BFGS: 8397 04:18:51 -276.989284 0.795586 BFGS: 8398 04:18:52 -276.984713 0.806018 BFGS: 8399 04:18:53 -276.987953 0.768254 BFGS: 8400 04:18:54 -276.986204 0.799273 BFGS: 8401 04:18:54 -276.989670 0.643932 BFGS: 8402 04:18:55 -276.988578 0.793163 BFGS: 8403 04:18:56 -276.989282 0.796646 BFGS: 8404 04:18:57 -276.984685 0.807066 BFGS: 8405 04:18:58 -276.987942 0.769247 BFGS: 8406 04:18:58 -276.986183 0.800402 BFGS: 8407 04:18:59 -276.989670 0.640402 BFGS: 8408 04:19:00 -276.988571 0.794199 BFGS: 8409 04:19:01 -276.989279 0.797656 BFGS: 8410 04:19:02 -276.984656 0.808095 BFGS: 8411 04:19:04 -276.987930 0.770248 BFGS: 8412 04:19:05 -276.986161 0.801523 BFGS: 8413 04:19:07 -276.989670 0.637668 BFGS: 8414 04:19:07 -276.988564 0.795224 BFGS: 8415 04:19:08 -276.989276 0.798623 BFGS: 8416 04:19:09 -276.984629 0.809100 BFGS: 8417 04:19:10 -276.987919 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-276.985420 0.900526 BFGS: 9854 04:43:35 -276.983909 0.960933 BFGS: 9855 04:43:36 -276.989397 0.858858 BFGS: 9856 04:43:37 -276.987756 0.955907 BFGS: 9857 04:43:38 -276.989146 0.971020 BFGS: 9858 04:43:38 -276.980799 0.916248 BFGS: 9859 04:43:39 -276.985478 0.900541 BFGS: 9860 04:43:40 -276.983668 0.961748 BFGS: 9861 04:43:41 -276.989482 0.845712 BFGS: 9862 04:43:41 -276.987607 0.955877 BFGS: 9863 04:43:42 -276.989022 0.967133 BFGS: 9864 04:43:42 -276.980784 0.917025 BFGS: 9865 04:43:44 -276.985499 0.900571 BFGS: 9866 04:43:45 -276.983460 0.962556 BFGS: 9867 04:43:46 -276.989550 0.824792 BFGS: 9868 04:43:47 -276.987484 0.955954 BFGS: 9869 04:43:47 -276.988923 0.965081 BFGS: 9870 04:43:48 -276.980864 0.917697 BFGS: 9871 04:43:48 -276.985561 0.900449 BFGS: 9872 04:43:49 -276.983307 0.963273 BFGS: 9873 04:43:50 -276.989614 0.775579 BFGS: 9874 04:43:51 -276.987390 0.956062 BFGS: 9875 04:43:52 -276.988840 0.963689 BFGS: 9876 04:43:53 -276.980853 0.918142 BFGS: 9877 04:43:54 -276.985585 0.900484 BFGS: 9878 04:43:55 -276.983174 0.963969 BFGS: 9879 04:43:57 -276.989656 0.671465 BFGS: 9880 04:43:58 -276.987360 0.956112 BFGS: 9881 04:43:59 -276.988812 0.963001 BFGS: 9882 04:44:00 -276.980790 0.918752 BFGS: 9883 04:44:01 -276.985569 0.900844 BFGS: 9884 04:44:02 -276.983099 0.964512 BFGS: 9885 04:44:03 -276.989667 0.613961 BFGS: 9886 04:44:05 -276.987389 0.956141 BFGS: 9887 04:44:06 -276.988836 0.962920 BFGS: 9888 04:44:07 -276.988599 0.922964 BFGS: 9889 04:44:08 -276.985537 0.900845 BFGS: 9890 04:44:10 -276.983052 0.964670 BFGS: 9891 04:44:11 -276.989665 0.630659 BFGS: 9892 04:44:12 -276.987350 0.956290 BFGS: 9893 04:44:14 -276.988815 0.962581 BFGS: 9894 04:44:15 -276.980760 0.919275 BFGS: 9895 04:44:16 -276.985552 0.901419 BFGS: 9896 04:44:17 -276.983112 0.965046 BFGS: 9897 04:44:17 -276.989657 0.676113 BFGS: 9898 04:44:18 -276.987331 0.956524 BFGS: 9899 04:44:18 -276.988798 0.962555 BFGS: 9900 04:44:19 -276.980718 0.919987 BFGS: 9901 04:44:20 -276.985541 0.901815 BFGS: 9902 04:44:21 -276.983053 0.965569 BFGS: 9903 04:44:22 -276.989667 0.624127 BFGS: 9904 04:44:23 -276.987356 0.956678 BFGS: 9905 04:44:24 -276.988818 0.962697 BFGS: 9906 04:44:25 -276.975641 0.920791 BFGS: 9907 04:44:27 -276.985531 0.902565 BFGS: 9908 04:44:28 -276.982720 0.967143 BFGS: 9909 04:44:29 -276.989613 1.145803 BFGS: 9910 04:44:30 -276.982376 0.928987 BFGS: 9911 04:44:32 -276.984880 0.906037 BFGS: 9912 04:44:32 -276.983443 0.964704 BFGS: 9913 04:44:33 -276.989286 0.869400 BFGS: 9914 04:44:34 -276.987671 0.957841 BFGS: 9915 04:44:35 -276.989196 0.975754 BFGS: 9916 04:44:36 -276.975051 0.924232 BFGS: 9917 04:44:37 -276.985188 0.905055 BFGS: 9918 04:44:38 -276.983023 0.966537 BFGS: 9919 04:44:39 -276.989520 0.838356 BFGS: 9920 04:44:40 -276.987351 0.958109 BFGS: 9921 04:44:41 -276.988893 0.966587 BFGS: 9922 04:44:41 -276.975257 0.923545 BFGS: 9923 04:44:43 -276.985374 0.904227 BFGS: 9924 04:44:44 -276.982661 0.968033 BFGS: 9925 04:44:45 -276.989682 0.769408 BFGS: 9926 04:44:46 -276.988350 0.959057 BFGS: 9927 04:44:46 -276.989406 0.988290 BFGS: 9928 04:44:48 -276.982554 0.928888 BFGS: 9929 04:44:49 -276.984980 0.906345 BFGS: 9930 04:44:50 -276.983198 0.966447 BFGS: 9931 04:44:51 -276.989390 0.865480 BFGS: 9932 04:44:51 -276.987506 0.958440 BFGS: 9933 04:44:52 -276.989052 0.968892 BFGS: 9934 04:44:53 -276.975116 0.923954 BFGS: 9935 04:44:54 -276.985258 0.905559 BFGS: 9936 04:44:55 -276.982863 0.968068 BFGS: 9937 04:44:56 -276.989590 0.812348 BFGS: 9938 04:44:57 -276.987243 0.958915 BFGS: 9939 04:44:58 -276.988798 0.964748 BFGS: 9940 04:44:59 -276.975424 0.923435 BFGS: 9941 04:45:00 -276.985446 0.904736 BFGS: 9942 04:45:01 -276.982566 0.969388 BFGS: 9943 04:45:02 -276.989612 1.142474 BFGS: 9944 04:45:03 -276.982177 0.930327 BFGS: 9945 04:45:04 -276.984794 0.907888 BFGS: 9946 04:45:05 -276.983447 0.966526 BFGS: 9947 04:45:06 -276.989248 0.873208 BFGS: 9948 04:45:07 -276.987698 0.959939 BFGS: 9949 04:45:07 -276.989234 0.979848 BFGS: 9950 04:45:09 -276.974941 0.925399 BFGS: 9951 04:45:11 -276.985119 0.906848 BFGS: 9952 04:45:12 -276.983027 0.968319 BFGS: 9953 04:45:13 -276.989490 0.848196 BFGS: 9954 04:45:14 -276.987371 0.960106 BFGS: 9955 04:45:15 -276.988923 0.968990 BFGS: 9956 04:45:16 -276.975178 0.924602 BFGS: 9957 04:45:17 -276.985319 0.905938 BFGS: 9958 04:45:18 -276.982670 0.969763 BFGS: 9959 04:45:19 -276.989662 0.651781 BFGS: 9960 04:45:20 -276.987200 0.960191 BFGS: 9961 04:45:21 -276.988753 0.965648 BFGS: 9962 04:45:22 -276.975400 0.924002 BFGS: 9963 04:45:23 -276.985445 0.905473 BFGS: 9964 04:45:25 -276.982479 0.970727 BFGS: 9965 04:45:26 -276.989583 1.091419 BFGS: 9966 04:45:27 -276.982128 0.931096 BFGS: 9967 04:45:28 -276.984762 0.908735 BFGS: 9968 04:45:29 -276.983335 0.967979 BFGS: 9969 04:45:29 -276.989263 0.872383 BFGS: 9970 04:45:30 -276.987645 0.961283 BFGS: 9971 04:45:31 -276.989202 0.980389 BFGS: 9972 04:45:31 -276.974867 0.926090 BFGS: 9973 04:45:32 -276.985096 0.907601 BFGS: 9974 04:45:33 -276.982949 0.969647 BFGS: 9975 04:45:35 -276.989500 0.844844 BFGS: 9976 04:45:36 -276.987334 0.961431 BFGS: 9977 04:45:37 -276.988901 0.970381 BFGS: 9978 04:45:38 -276.975234 0.925185 BFGS: 9979 04:45:38 -276.985338 0.906504 BFGS: 9980 04:45:39 -276.982624 0.970999 BFGS: 9981 04:45:39 -276.989679 0.605331 BFGS: 9982 04:45:40 -276.987642 0.961155 BFGS: 9983 04:45:41 -276.989046 0.971233 BFGS: 9984 04:45:42 -276.982849 0.928869 BFGS: 9985 04:45:43 -276.985193 0.907091 BFGS: 9986 04:45:43 -276.982734 0.970664 BFGS: 9987 04:45:44 -276.989596 0.808227 BFGS: 9988 04:45:45 -276.987188 0.961626 BFGS: 9989 04:45:46 -276.988771 0.967185 BFGS: 9990 04:45:46 -276.980262 0.924121 BFGS: 9991 04:45:47 -276.985350 0.906418 BFGS: 9992 04:45:48 -276.982823 0.970826 BFGS: 9993 04:45:49 -276.989646 0.725733 BFGS: 9994 04:45:50 -276.987204 0.961840 BFGS: 9995 04:45:51 -276.988747 0.967174 BFGS: 9996 04:45:52 -276.980384 0.923851 BFGS: 9997 04:45:53 -276.985400 0.906315 BFGS: 9998 04:45:54 -276.982828 0.971143 BFGS: 9999 04:45:55 -276.989666 0.637689 BFGS: 10000 04:45:56 -276.987255 0.961916 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.297462992360102 eV/Angstrom Maximum stress component: 0.004058621570620488 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[4.14248992e-01 9.34745811e-01 1.59111668e-01] [5.85751008e-01 4.34745811e-01 3.40888332e-01] [5.85751008e-01 6.52541889e-02 8.40888332e-01] [4.14248992e-01 5.65254189e-01 6.59111668e-01] [4.84431693e-01 1.70457300e-01 1.26762534e-01] [5.15568307e-01 6.70457300e-01 3.73237466e-01] [5.15568307e-01 8.29542700e-01 8.73237466e-01] [4.84431693e-01 3.29542700e-01 6.26762534e-01] [6.51089203e-01 3.84076254e-01 6.01878296e-02] [3.48910797e-01 8.84076254e-01 4.39812170e-01] [3.48910797e-01 6.15923746e-01 9.39812170e-01] [6.51089203e-01 1.15923746e-01 5.60187830e-01] [4.02501767e-01 7.35853308e-01 1.68675787e-01] [5.97498233e-01 2.35853308e-01 3.31324213e-01] [5.97498233e-01 2.64146692e-01 8.31324213e-01] [4.02501767e-01 7.64146692e-01 6.68675787e-01] [8.23067976e-01 8.15164523e-01 8.20748919e-02] [1.76932024e-01 3.15164523e-01 4.17925108e-01] [1.76932024e-01 1.84835477e-01 9.17925108e-01] [8.23067976e-01 6.84835477e-01 5.82074892e-01] [8.57389661e-01 3.34552312e-02 6.84375541e-02] [1.42610339e-01 5.33455231e-01 4.31562446e-01] [1.42610339e-01 9.66544769e-01 9.31562446e-01] [8.57389661e-01 4.66544769e-01 5.68437554e-01] [9.99662652e-01 9.33531159e-02 2.41146829e-01] [3.37347899e-04 5.93353116e-01 2.58853171e-01] [3.37347899e-04 9.06646884e-01 7.58853171e-01] [9.99662652e-01 4.06646884e-01 7.41146829e-01] [8.03603034e-02 3.07789447e-01 2.07183459e-01] [9.19639697e-01 8.07789447e-01 2.92816541e-01] [9.19639697e-01 6.92210553e-01 7.92816541e-01] [8.03603034e-02 1.92210553e-01 7.07183459e-01] [5.65450152e-01 8.14190539e-01 1.34727746e-01] [4.34549848e-01 3.14190539e-01 3.65272254e-01] [4.34549848e-01 1.85809461e-01 8.65272254e-01] [5.65450152e-01 6.85809461e-01 6.34727746e-01] [5.97945202e-01 4.39231362e-02 1.15837662e-01] [4.02054798e-01 5.43923136e-01 3.84162338e-01] [4.02054798e-01 9.56076864e-01 8.84162338e-01] [5.97945202e-01 4.56076864e-01 6.15837662e-01] [7.23661791e-01 2.62358090e-01 6.48311108e-02] [2.76338209e-01 7.62358090e-01 4.35168889e-01] [2.76338209e-01 7.37641910e-01 9.35168889e-01] [7.23661791e-01 2.37641910e-01 5.64831111e-01] [5.87599730e-01 4.90998532e-01 5.60435949e-02] [4.12400270e-01 9.90998532e-01 4.43956405e-01] [4.12400270e-01 5.09001468e-01 9.43956405e-01] [5.87599730e-01 9.00146805e-03 5.56043595e-01] [1.55834321e-01 1.94864385e-01 1.94880546e-01] [8.44165679e-01 6.94864385e-01 3.05119454e-01] [8.44165679e-01 8.05135615e-01 8.05119454e-01] [1.55834321e-01 3.05135615e-01 6.94880546e-01] [7.97089943e-02 9.44005548e-01 2.25724156e-01] [9.20291006e-01 4.44005548e-01 2.74275844e-01] [9.20291006e-01 5.59944516e-02 7.74275844e-01] [7.97089943e-02 5.55994452e-01 7.25724156e-01]] cellpar = Cell([[4.310620044222264, -3.267947574820956e-17, 1.3456009282073562], [-4.9935777386253055e-17, 10.259586272510877, 9.75146971544674e-17], [1.8759131094614057, 1.200062603270627e-16, 10.68354112915524]]) forces = [[ 2.97675437e-02 -4.39308162e-03 -8.27979696e-03] [-2.97675437e-02 -4.39308162e-03 8.27979696e-03] [-2.97675437e-02 4.39308162e-03 8.27979696e-03] [ 2.97675437e-02 4.39308162e-03 -8.27979696e-03] [-2.12165645e-03 -4.37897739e-03 -1.70712583e-03] [ 2.12165645e-03 -4.37897739e-03 1.70712583e-03] [ 2.12165645e-03 4.37897739e-03 1.70712583e-03] [-2.12165645e-03 4.37897739e-03 -1.70712583e-03] [ 6.05675491e-01 -5.69323195e-02 -1.29746299e+00] [-6.05675491e-01 -5.69323195e-02 1.29746299e+00] [-6.05675491e-01 5.69323195e-02 1.29746299e+00] [ 6.05675491e-01 5.69323195e-02 -1.29746299e+00] [ 3.30756272e-03 -3.77799238e-03 1.78434836e-03] [-3.30756272e-03 -3.77799238e-03 -1.78434836e-03] [-3.30756272e-03 3.77799238e-03 -1.78434836e-03] [ 3.30756272e-03 3.77799238e-03 1.78434836e-03] [ 9.10752803e-04 -1.39858938e-03 -9.57157749e-04] [-9.10752803e-04 -1.39858938e-03 9.57157749e-04] [-9.10752803e-04 1.39858938e-03 9.57157749e-04] [ 9.10752803e-04 1.39858938e-03 -9.57157749e-04] [ 4.63465591e-04 2.97596156e-03 -2.93468738e-03] [-4.63465591e-04 2.97596156e-03 2.93468738e-03] [-4.63465591e-04 -2.97596156e-03 2.93468738e-03] [ 4.63465591e-04 -2.97596156e-03 -2.93468738e-03] [-4.46636212e-03 3.98210751e-03 4.25569590e-03] [ 4.46636212e-03 3.98210751e-03 -4.25569590e-03] [ 4.46636212e-03 -3.98210751e-03 -4.25569590e-03] [-4.46636212e-03 -3.98210751e-03 4.25569590e-03] [ 1.19827060e-03 -4.45468592e-03 2.97764712e-04] [-1.19827060e-03 -4.45468592e-03 -2.97764712e-04] [-1.19827060e-03 4.45468592e-03 -2.97764712e-04] [ 1.19827060e-03 4.45468592e-03 2.97764712e-04] [ 5.00921183e-03 -1.29185904e-02 5.58672909e-04] [-5.00921183e-03 -1.29185904e-02 -5.58672909e-04] [-5.00921183e-03 1.29185904e-02 -5.58672909e-04] [ 5.00921183e-03 1.29185904e-02 5.58672909e-04] [ 9.62561031e-03 2.71181191e-02 -1.02658298e-02] [-9.62561031e-03 2.71181191e-02 1.02658298e-02] [-9.62561031e-03 -2.71181191e-02 1.02658298e-02] [ 9.62561031e-03 -2.71181191e-02 -1.02658298e-02] [-2.84214837e-01 -7.76555731e-02 6.31846179e-01] [ 2.84214837e-01 -7.76555731e-02 -6.31846179e-01] [ 2.84214837e-01 7.76555731e-02 -6.31846179e-01] [-2.84214837e-01 7.76555731e-02 6.31846179e-01] [-3.84347169e-01 1.36754430e-01 6.97920340e-01] [ 3.84347169e-01 1.36754430e-01 -6.97920340e-01] [ 3.84347169e-01 -1.36754430e-01 -6.97920340e-01] [-3.84347169e-01 -1.36754430e-01 6.97920340e-01] [ 5.49009621e-03 -7.73715431e-04 -1.00516072e-02] [-5.49009621e-03 -7.73715431e-04 1.00516072e-02] [-5.49009621e-03 7.73715431e-04 1.00516072e-02] [ 5.49009621e-03 7.73715431e-04 -1.00516072e-02] [-1.03429644e-01 -1.39762103e-02 5.98041260e-02] [ 1.03429644e-01 -1.39762103e-02 -5.98041260e-02] [ 1.03429644e-01 1.39762103e-02 -5.98041260e-02] [-1.03429644e-01 1.39762103e-02 5.98041260e-02]] stress = [-2.68421835e-04 -4.05862157e-03 -1.13842501e-04 -1.17231252e-20 -2.79138188e-04 1.03373562e-19] energy per atom = -4.880581591809678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0