element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB7C3D3_mP56_14_e_7e_3e_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8136', '3.0402507', '3.2950493', '113.4728', '0.39675174', '0.66651523', '0.47916342', '0.10428039', '0.66045336', '0.4131839', '0.44245335', '0.60329512', '0.548319', '0.5945813', '0.65327027', '0.43721708', '0.24504749', '0.79806461', '0.56449138', '0.42009381', '0.84685965', '0.46491128', '0.84156723', '0.88238003', '0.64743497', '0.86251622', '0.74424413', '0.68340178', '0.53715848', '0.93113126', '0.29742321', '0.45306554', '0.78408706', '0.52964748', '0.83984043', '0.79961349', '0.61665105', '0.64088344', '0.82779715', '0.29433792', '0.52381436', '0.0033523262', '0.22153329', '0.44433799', '0.96204833', '0.38110025'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.4384249 0.66651523 0.91758832] [0.27791259 0.66045336 0.69109649] [0.34581535 0.60329512 0.89413435] [0.72014714 0.65327027 0.15736422] [0.11606473 0.79806461 0.68055611] [0.49027125 0.84685965 0.95518253] [0.54669729 0.88238003 0.19413226] [0.49571266 0.74424413 0.17911444] [0.94231206 0.93113126 0.23973527] [0.39377058 0.78408706 0.92341806] [0.60653833 0.79961349 0.22318938] [0.0522076 0.82779715 0.34654552] [0.08074778 0.00335233 0.30228107] [0.68213749 0.96204833 0.06323774]] spacegroup = 14 cell = [[11.5876, 0, 0], [0, 11.5943, 0], [-11.195396023248, 0, 3.7933747827817]] ========================================= Step Time Energy fmax BFGS: 0 11:11:46 -201.692643 14.828477 BFGS: 1 11:11:46 -205.788637 4.685171 BFGS: 2 11:11:46 -207.799533 4.857497 BFGS: 3 11:11:46 -209.373480 4.204598 BFGS: 4 11:11:46 -210.769999 3.624878 BFGS: 5 11:11:47 -212.198766 4.470820 BFGS: 6 11:11:47 -213.200517 2.826637 BFGS: 7 11:11:47 -213.808488 2.547693 BFGS: 8 11:11:47 -214.274667 2.830714 BFGS: 9 11:11:47 -214.362720 4.834994 BFGS: 10 11:11:47 -214.679747 1.530072 BFGS: 11 11:11:48 -214.908916 6.815326 BFGS: 12 11:11:48 -214.250193 4.763852 BFGS: 13 11:11:48 -214.919540 1.357510 BFGS: 14 11:11:48 -215.022884 0.668474 BFGS: 15 11:11:48 -215.206931 2.585507 BFGS: 16 11:11:48 -215.376554 3.618479 BFGS: 17 11:11:48 -215.563260 4.119622 BFGS: 18 11:11:49 -215.734052 4.378332 BFGS: 19 11:11:49 -215.855105 3.886861 BFGS: 20 11:11:49 -216.174168 2.013356 BFGS: 21 11:11:49 -216.608522 2.858717 BFGS: 22 11:11:49 -216.171363 16.257447 BFGS: 23 11:11:49 -216.987609 4.212132 BFGS: 24 11:11:49 -217.193337 4.127543 BFGS: 25 11:11:50 -217.670915 5.488778 BFGS: 26 11:11:50 -217.263853 18.477026 BFGS: 27 11:11:50 -217.998102 0.858894 BFGS: 28 11:11:50 -218.125832 1.120293 BFGS: 29 11:11:50 -218.324303 1.695762 BFGS: 30 11:11:50 -218.430937 1.072891 BFGS: 31 11:11:50 -218.521927 1.426134 BFGS: 32 11:11:51 -218.622848 2.595520 BFGS: 33 11:11:51 -218.692121 0.826264 BFGS: 34 11:11:51 -218.726756 0.277285 BFGS: 35 11:11:51 -218.749861 0.309664 BFGS: 36 11:11:51 -218.777678 0.466380 BFGS: 37 11:11:51 -218.808135 0.699194 BFGS: 38 11:11:52 -218.836072 0.499839 BFGS: 39 11:11:52 -218.863830 0.465649 BFGS: 40 11:11:52 -218.891033 0.419998 BFGS: 41 11:11:52 -218.918262 0.330829 BFGS: 42 11:11:52 -218.924648 1.029719 BFGS: 43 11:11:52 -218.942726 0.635632 BFGS: 44 11:11:52 -218.954746 0.247616 BFGS: 45 11:11:53 -218.974294 0.288729 BFGS: 46 11:11:53 -218.980159 0.283418 BFGS: 47 11:11:53 -218.992239 0.172160 BFGS: 48 11:11:53 -219.003614 0.408892 BFGS: 49 11:11:53 -219.011583 0.597753 BFGS: 50 11:11:54 -219.023413 0.536549 BFGS: 51 11:11:54 -219.034302 0.446302 BFGS: 52 11:11:54 -219.045569 0.144397 BFGS: 53 11:11:54 -219.057919 0.207493 BFGS: 54 11:11:54 -219.057863 1.282901 BFGS: 55 11:11:54 -219.065487 0.378022 BFGS: 56 11:11:55 -219.086005 0.365941 BFGS: 57 11:11:55 -219.094331 0.701351 BFGS: 58 11:11:55 -219.110334 0.239231 BFGS: 59 11:11:55 -219.111419 0.288613 BFGS: 60 11:11:55 -219.126228 0.525473 BFGS: 61 11:11:55 -219.136270 0.619451 BFGS: 62 11:11:56 -219.144140 0.474597 BFGS: 63 11:11:56 -219.155359 0.308522 BFGS: 64 11:11:56 -219.164385 0.214718 BFGS: 65 11:11:56 -219.174909 0.220281 BFGS: 66 11:11:56 -219.187425 0.233235 BFGS: 67 11:11:56 -219.198175 0.251151 BFGS: 68 11:11:57 -219.208625 0.266024 BFGS: 69 11:11:57 -219.218865 0.275189 BFGS: 70 11:11:57 -219.222534 0.268249 BFGS: 71 11:11:57 -219.229676 0.273411 BFGS: 72 11:11:57 -219.237565 0.273705 BFGS: 73 11:11:57 -219.245818 0.274061 BFGS: 74 11:11:57 -219.252527 0.265440 BFGS: 75 11:11:58 -219.260737 0.254265 BFGS: 76 11:11:58 -219.268705 0.234492 BFGS: 77 11:11:58 -219.274151 0.216627 BFGS: 78 11:11:58 -219.279519 0.187655 BFGS: 79 11:11:58 -219.284700 0.158519 BFGS: 80 11:11:58 -219.293479 0.155473 BFGS: 81 11:11:59 -219.293468 0.337842 BFGS: 82 11:11:59 -219.302322 0.216734 BFGS: 83 11:11:59 -219.314778 0.197511 BFGS: 84 11:11:59 -219.323755 0.192408 BFGS: 85 11:12:00 -219.330633 0.157823 BFGS: 86 11:12:00 -219.338090 0.144279 BFGS: 87 11:12:00 -219.351170 0.259230 BFGS: 88 11:12:00 -219.360384 0.333664 BFGS: 89 11:12:00 -219.366436 0.431912 BFGS: 90 11:12:00 -219.372787 0.384917 BFGS: 91 11:12:01 -219.379666 0.398782 BFGS: 92 11:12:01 -219.386189 0.359253 BFGS: 93 11:12:01 -219.384943 0.462011 BFGS: 94 11:12:01 -219.397213 0.601470 BFGS: 95 11:12:01 -219.395299 0.552685 BFGS: 96 11:12:01 -219.405877 0.594560 BFGS: 97 11:12:01 -219.403990 0.615000 BFGS: 98 11:12:02 -219.414577 0.528091 BFGS: 99 11:12:02 -219.416966 0.569303 BFGS: 100 11:12:02 -219.429986 0.216675 BFGS: 101 11:12:02 -219.430957 0.664574 BFGS: 102 11:12:02 -219.437387 0.753312 BFGS: 103 11:12:02 -219.454857 0.445364 BFGS: 104 11:12:03 -219.457712 0.399110 BFGS: 105 11:12:03 -219.457817 0.601052 BFGS: 106 11:12:03 -219.458670 0.738548 BFGS: 107 11:12:03 -219.473743 0.196482 BFGS: 108 11:12:03 -219.472786 0.383690 BFGS: 109 11:12:03 -219.477835 0.195892 BFGS: 110 11:12:03 -219.480728 0.179302 BFGS: 111 11:12:04 -219.483167 0.316901 BFGS: 112 11:12:04 -219.493259 0.484861 BFGS: 113 11:12:04 -219.501348 0.552375 BFGS: 114 11:12:04 -219.506853 0.586537 BFGS: 115 11:12:04 -219.512261 0.602725 BFGS: 116 11:12:04 -219.517510 0.609954 BFGS: 117 11:12:05 -219.522539 0.534441 BFGS: 118 11:12:05 -219.533989 0.610729 BFGS: 119 11:12:05 -219.539478 0.572777 BFGS: 120 11:12:05 -219.543970 0.575567 BFGS: 121 11:12:05 -219.548340 0.563974 BFGS: 122 11:12:05 -219.552610 0.551904 BFGS: 123 11:12:06 -219.556798 0.535829 BFGS: 124 11:12:06 -219.563509 0.517765 BFGS: 125 11:12:06 -219.567443 0.508139 BFGS: 126 11:12:06 -219.571395 0.484492 BFGS: 127 11:12:06 -219.570814 0.435043 BFGS: 128 11:12:07 -219.578958 0.455754 BFGS: 129 11:12:07 -219.582660 0.421705 BFGS: 130 11:12:07 -219.585813 0.396103 BFGS: 131 11:12:07 -219.592959 0.366095 BFGS: 132 11:12:07 -219.592070 0.311767 BFGS: 133 11:12:07 -219.599927 0.303506 BFGS: 134 11:12:07 -219.603365 0.268165 BFGS: 135 11:12:08 -219.602422 0.222193 BFGS: 136 11:12:08 -219.611276 0.194004 BFGS: 137 11:12:08 -219.614639 0.157832 BFGS: 138 11:12:08 -219.613691 0.220855 BFGS: 139 11:12:08 -219.618579 0.212189 BFGS: 140 11:12:09 -219.621440 0.123571 BFGS: 141 11:12:09 -219.625008 0.266072 BFGS: 142 11:12:09 -219.633318 0.188703 BFGS: 143 11:12:09 -219.633026 0.383687 BFGS: 144 11:12:09 -219.637464 0.424610 BFGS: 145 11:12:09 -219.646294 0.361198 BFGS: 146 11:12:10 -219.646695 0.481213 BFGS: 147 11:12:10 -219.656441 0.463226 BFGS: 148 11:12:10 -219.667654 0.435007 BFGS: 149 11:12:10 -219.673197 0.509003 BFGS: 150 11:12:10 -219.672658 0.433570 BFGS: 151 11:12:10 -219.685957 0.476785 BFGS: 152 11:12:11 -219.701080 0.430626 BFGS: 153 11:12:11 -219.716923 0.466644 BFGS: 154 11:12:11 -219.717784 0.377926 BFGS: 155 11:12:11 -219.725269 0.469935 BFGS: 156 11:12:11 -219.732012 0.289661 BFGS: 157 11:12:11 -219.739267 0.507758 BFGS: 158 11:12:12 -219.738548 0.205614 BFGS: 159 11:12:12 -219.740448 0.378353 BFGS: 160 11:12:12 -219.747894 0.202400 BFGS: 161 11:12:12 -219.755542 0.238219 BFGS: 162 11:12:12 -219.763016 0.442165 BFGS: 163 11:12:12 -219.773173 0.361044 BFGS: 164 11:12:13 -219.777689 0.146814 BFGS: 165 11:12:13 -219.783827 0.269440 BFGS: 166 11:12:13 -219.788927 0.328916 BFGS: 167 11:12:13 -219.793819 0.360746 BFGS: 168 11:12:13 -219.798725 0.371136 BFGS: 169 11:12:13 -219.804696 0.318712 BFGS: 170 11:12:14 -219.812917 0.298543 BFGS: 171 11:12:14 -219.818515 0.399491 BFGS: 172 11:12:14 -219.826690 0.376894 BFGS: 173 11:12:14 -219.830554 0.384227 BFGS: 174 11:12:14 -219.835740 0.317495 BFGS: 175 11:12:15 -219.841279 0.302172 BFGS: 176 11:12:15 -219.848341 0.239203 BFGS: 177 11:12:15 -219.854627 0.239071 BFGS: 178 11:12:15 -219.861574 0.256883 BFGS: 179 11:12:16 -219.870263 0.262399 BFGS: 180 11:12:16 -219.875743 0.262461 BFGS: 181 11:12:16 -219.880072 0.284746 BFGS: 182 11:12:16 -219.884661 0.263689 BFGS: 183 11:12:17 -219.895348 0.358891 BFGS: 184 11:12:17 -219.904439 0.361170 BFGS: 185 11:12:17 -219.908972 0.344451 BFGS: 186 11:12:17 -219.918260 0.332076 BFGS: 187 11:12:17 -219.923015 0.334756 BFGS: 188 11:12:18 -219.927156 0.341374 BFGS: 189 11:12:18 -219.927526 0.317463 BFGS: 190 11:12:18 -219.934619 0.235731 BFGS: 191 11:12:18 -219.937520 0.329980 BFGS: 192 11:12:18 -219.940856 0.299591 BFGS: 193 11:12:19 -219.945142 0.271372 BFGS: 194 11:12:19 -219.940106 0.292894 BFGS: 195 11:12:19 -219.954015 0.220986 BFGS: 196 11:12:19 -219.961921 0.232648 BFGS: 197 11:12:19 -219.976257 0.228666 BFGS: 198 11:12:19 -219.981137 0.219602 BFGS: 199 11:12:20 -219.986291 0.231504 BFGS: 200 11:12:20 -219.990739 0.239033 BFGS: 201 11:12:20 -219.996800 0.217461 BFGS: 202 11:12:20 -219.993637 0.326471 BFGS: 203 11:12:20 -220.000857 0.340781 BFGS: 204 11:12:20 -220.002669 0.143663 BFGS: 205 11:12:21 -220.002903 0.192009 BFGS: 206 11:12:21 -219.999615 0.088243 BFGS: 207 11:12:21 -220.001089 0.085145 BFGS: 208 11:12:21 -220.007157 0.062286 BFGS: 209 11:12:21 -220.008470 0.046257 BFGS: 210 11:12:22 -220.010394 0.058265 BFGS: 211 11:12:22 -220.011498 0.116498 BFGS: 212 11:12:22 -220.010677 0.153459 BFGS: 213 11:12:22 -220.011836 0.134926 BFGS: 214 11:12:22 -220.013020 0.064745 BFGS: 215 11:12:22 -220.013721 0.077306 BFGS: 216 11:12:23 -220.013191 0.139256 BFGS: 217 11:12:23 -220.017813 0.200585 BFGS: 218 11:12:23 -220.012023 0.106359 BFGS: 219 11:12:23 -220.018139 0.165975 BFGS: 220 11:12:23 -220.022715 0.088287 BFGS: 221 11:12:23 -220.024564 0.111480 BFGS: 222 11:12:24 -220.021753 0.245530 BFGS: 223 11:12:24 -220.022352 0.217232 BFGS: 224 11:12:24 -220.027368 0.087542 BFGS: 225 11:12:24 -220.028346 0.078304 BFGS: 226 11:12:24 -220.029096 0.211738 BFGS: 227 11:12:25 -220.026512 0.091474 BFGS: 228 11:12:25 -220.027530 0.084922 BFGS: 229 11:12:25 -220.031955 0.220006 BFGS: 230 11:12:25 -220.033424 0.190634 BFGS: 231 11:12:25 -220.028215 0.106818 BFGS: 232 11:12:25 -220.029952 0.098034 BFGS: 233 11:12:26 -220.036879 0.402496 BFGS: 234 11:12:26 -220.039992 0.252111 BFGS: 235 11:12:26 -220.037274 0.072896 BFGS: 236 11:12:26 -220.033559 0.127280 BFGS: 237 11:12:26 -220.041746 0.182036 BFGS: 238 11:12:26 -220.041630 0.147110 BFGS: 239 11:12:27 -220.043289 0.132315 BFGS: 240 11:12:27 -220.040994 0.105869 BFGS: 241 11:12:27 -220.036967 0.081054 BFGS: 242 11:12:27 -220.044908 0.326402 BFGS: 243 11:12:27 -220.042537 0.117500 BFGS: 244 11:12:27 -220.039199 0.109169 BFGS: 245 11:12:28 -220.043080 0.110052 BFGS: 246 11:12:28 -220.045175 0.321912 BFGS: 247 11:12:28 -220.046122 0.318262 BFGS: 248 11:12:28 -220.038813 0.111423 BFGS: 249 11:12:28 -220.039316 0.107650 BFGS: 250 11:12:28 -220.040641 0.195860 BFGS: 251 11:12:29 -220.043286 0.113666 BFGS: 252 11:12:29 -220.043464 0.111817 BFGS: 253 11:12:29 -220.041401 0.325516 BFGS: 254 11:12:29 -220.040063 0.104744 BFGS: 255 11:12:29 -220.046725 0.321213 BFGS: 256 11:12:29 -220.043809 0.113016 BFGS: 257 11:12:30 -220.043905 0.111084 BFGS: 258 11:12:30 -220.043121 0.311938 BFGS: 259 11:12:30 -220.040406 0.104158 BFGS: 260 11:12:30 -220.044207 0.111788 BFGS: 261 11:12:30 -220.044378 0.106634 BFGS: 262 11:12:30 -220.039305 0.114152 BFGS: 263 11:12:31 -220.039074 0.173059 BFGS: 264 11:12:31 -220.043835 0.117331 BFGS: 265 11:12:31 -220.040777 0.105033 BFGS: 266 11:12:31 -220.042432 0.179263 BFGS: 267 11:12:31 -220.044793 0.106468 BFGS: 268 11:12:31 -220.047876 0.307542 BFGS: 269 11:12:32 -220.034290 0.164247 BFGS: 270 11:12:32 -220.036598 0.114710 BFGS: 271 11:12:32 -220.046301 0.321724 BFGS: 272 11:12:32 -220.048257 0.307794 BFGS: 273 11:12:32 -220.035064 0.137397 BFGS: 274 11:12:33 -220.036997 0.115650 BFGS: 275 11:12:33 -220.046492 0.324462 BFGS: 276 11:12:33 -220.042183 0.091415 BFGS: 277 11:12:33 -220.036138 0.115878 BFGS: 278 11:12:33 -220.037468 0.112991 BFGS: 279 11:12:33 -220.046965 0.322990 BFGS: 280 11:12:34 -220.049229 0.299700 BFGS: 281 11:12:34 -220.035651 0.127970 BFGS: 282 11:12:34 -220.037527 0.115523 BFGS: 283 11:12:34 -220.047543 0.318886 BFGS: 284 11:12:34 -220.037959 0.112993 BFGS: 285 11:12:34 -220.049591 0.301129 BFGS: 286 11:12:35 -220.041890 0.107342 BFGS: 287 11:12:35 -220.038409 0.116013 BFGS: 288 11:12:35 -220.043965 0.083663 BFGS: 289 11:12:35 -220.036846 0.122022 BFGS: 290 11:12:35 -220.036903 0.119403 BFGS: 291 11:12:35 -220.043565 0.162215 BFGS: 292 11:12:36 -220.037022 0.115852 BFGS: 293 11:12:36 -220.040712 0.110341 BFGS: 294 11:12:36 -220.040752 0.111465 BFGS: 295 11:12:36 -220.043782 0.154836 BFGS: 296 11:12:36 -220.041056 0.115492 BFGS: 297 11:12:36 -220.044361 0.178055 BFGS: 298 11:12:37 -220.044767 0.175422 BFGS: 299 11:12:37 -220.042505 0.096407 BFGS: 300 11:12:37 -220.042925 0.092123 BFGS: 301 11:12:37 -220.037276 0.154709 BFGS: 302 11:12:37 -220.036857 0.167610 BFGS: 303 11:12:37 -220.040799 0.160946 BFGS: 304 11:12:38 -220.041400 0.092942 BFGS: 305 11:12:38 -220.032052 0.143803 BFGS: 306 11:12:38 -220.042800 0.076308 BFGS: 307 11:12:38 -220.044277 0.071255 BFGS: 308 11:12:38 -220.040820 0.064130 BFGS: 309 11:12:38 -220.044757 0.076537 BFGS: 310 11:12:39 -220.044901 0.118797 BFGS: 311 11:12:39 -220.038477 0.119388 BFGS: 312 11:12:39 -220.041222 0.091728 BFGS: 313 11:12:39 -220.045139 0.109856 BFGS: 314 11:12:39 -220.048783 0.104610 BFGS: 315 11:12:39 -220.039058 0.111625 BFGS: 316 11:12:40 -220.052855 0.159063 BFGS: 317 11:12:40 -220.048235 0.056284 BFGS: 318 11:12:40 -220.052121 0.057162 BFGS: 319 11:12:40 -220.050800 0.088250 BFGS: 320 11:12:40 -220.057207 0.135953 BFGS: 321 11:12:40 -220.041258 0.060222 BFGS: 322 11:12:41 -220.044584 0.063118 BFGS: 323 11:12:41 -220.056541 0.136575 BFGS: 324 11:12:41 -220.048392 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-220.059811 0.075855 BFGS: 8714 11:36:25 -220.057722 0.086365 BFGS: 8715 11:36:25 -220.057821 0.086283 BFGS: 8716 11:36:25 -220.067222 0.339096 BFGS: 8717 11:36:25 -220.067509 0.329651 BFGS: 8718 11:36:25 -220.057415 0.087072 BFGS: 8719 11:36:26 -220.063267 0.068072 BFGS: 8720 11:36:26 -220.057770 0.086496 BFGS: 8721 11:36:26 -220.057844 0.086830 BFGS: 8722 11:36:26 -220.067205 0.339204 BFGS: 8723 11:36:26 -220.067499 0.332766 BFGS: 8724 11:36:26 -220.057433 0.086668 BFGS: 8725 11:36:27 -220.063269 0.068210 BFGS: 8726 11:36:27 -220.057782 0.086530 BFGS: 8727 11:36:27 -220.054392 0.098918 BFGS: 8728 11:36:27 -220.064735 0.106655 BFGS: 8729 11:36:27 -220.059755 0.073728 BFGS: 8730 11:36:28 -220.053358 0.088491 BFGS: 8731 11:36:28 -220.057679 0.087063 BFGS: 8732 11:36:28 -220.067321 0.336805 BFGS: 8733 11:36:28 -220.059700 0.072736 BFGS: 8734 11:36:28 -220.054879 0.088363 BFGS: 8735 11:36:28 -220.057771 0.086816 BFGS: 8736 11:36:29 -220.067251 0.338303 BFGS: 8737 11:36:29 -220.064707 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-220.064681 0.109878 BFGS: 9882 11:39:54 -220.057413 0.088084 BFGS: 9883 11:39:54 -220.063272 0.068541 BFGS: 9884 11:39:55 -220.057751 0.086916 BFGS: 9885 11:39:55 -220.057839 0.087039 BFGS: 9886 11:39:55 -220.067205 0.338544 BFGS: 9887 11:39:55 -220.067499 0.328360 BFGS: 9888 11:39:55 -220.057426 0.087912 BFGS: 9889 11:39:55 -220.059812 0.075998 BFGS: 9890 11:39:56 -220.057719 0.086798 BFGS: 9891 11:39:56 -220.057820 0.086592 BFGS: 9892 11:39:56 -220.067222 0.337979 BFGS: 9893 11:39:56 -220.064683 0.110081 BFGS: 9894 11:39:56 -220.057410 0.087843 BFGS: 9895 11:39:56 -220.063271 0.068393 BFGS: 9896 11:39:57 -220.057753 0.086798 BFGS: 9897 11:39:57 -220.057839 0.086925 BFGS: 9898 11:39:57 -220.067205 0.338739 BFGS: 9899 11:39:57 -220.067499 0.330176 BFGS: 9900 11:39:57 -220.057425 0.087661 BFGS: 9901 11:39:58 -220.059812 0.076002 BFGS: 9902 11:39:58 -220.057718 0.086674 BFGS: 9903 11:39:58 -220.057819 0.086504 BFGS: 9904 11:39:58 -220.067222 0.338265 BFGS: 9905 11:39:58 -220.064684 0.110429 BFGS: 9906 11:39:58 -220.055781 0.087333 BFGS: 9907 11:39:59 -220.063269 0.068235 BFGS: 9908 11:39:59 -220.057758 0.086700 BFGS: 9909 11:39:59 -220.057844 0.086915 BFGS: 9910 11:39:59 -220.067198 0.338938 BFGS: 9911 11:39:59 -220.067496 0.331130 BFGS: 9912 11:39:59 -220.057427 0.087453 BFGS: 9913 11:40:00 -220.059811 0.075884 BFGS: 9914 11:40:00 -220.057720 0.086574 BFGS: 9915 11:40:00 -220.057821 0.086437 BFGS: 9916 11:40:00 -220.067218 0.338530 BFGS: 9917 11:40:00 -220.064683 0.110789 BFGS: 9918 11:40:00 -220.055780 0.087171 BFGS: 9919 11:40:01 -220.063268 0.068153 BFGS: 9920 11:40:01 -220.057761 0.086631 BFGS: 9921 11:40:01 -220.057845 0.086892 BFGS: 9922 11:40:01 -220.067194 0.339120 BFGS: 9923 11:40:01 -220.067494 0.331754 BFGS: 9924 11:40:01 -220.057426 0.087295 BFGS: 9925 11:40:02 -220.059811 0.075863 BFGS: 9926 11:40:02 -220.057719 0.086496 BFGS: 9927 11:40:02 -220.057821 0.086382 BFGS: 9928 11:40:02 -220.067216 0.338748 BFGS: 9929 11:40:02 -220.067508 0.328060 BFGS: 9930 11:40:03 -220.057406 0.087284 BFGS: 9931 11:40:03 -220.063267 0.068162 BFGS: 9932 11:40:03 -220.057762 0.086513 BFGS: 9933 11:40:03 -220.057840 0.086692 BFGS: 9934 11:40:03 -220.067197 0.339204 BFGS: 9935 11:40:03 -220.067497 0.332220 BFGS: 9936 11:40:04 -220.057418 0.086968 BFGS: 9937 11:40:04 -220.063269 0.068246 BFGS: 9938 11:40:04 -220.057771 0.086531 BFGS: 9939 11:40:04 -220.054390 0.098930 BFGS: 9940 11:40:04 -220.059650 0.071570 BFGS: 9941 11:40:04 -220.059742 0.073473 BFGS: 9942 11:40:05 -220.054791 0.088095 BFGS: 9943 11:40:05 -220.057705 0.086957 BFGS: 9944 11:40:05 -220.067300 0.335776 BFGS: 9945 11:40:05 -220.059686 0.072468 BFGS: 9946 11:40:05 -220.054900 0.087976 BFGS: 9947 11:40:05 -220.057793 0.086810 BFGS: 9948 11:40:06 -220.067232 0.337139 BFGS: 9949 11:40:06 -220.064696 0.106768 BFGS: 9950 11:40:06 -220.057383 0.088507 BFGS: 9951 11:40:06 -220.057846 0.086555 BFGS: 9952 11:40:06 -220.067193 0.337557 BFGS: 9953 11:40:06 -220.064665 0.110107 BFGS: 9954 11:40:07 -220.057434 0.088179 BFGS: 9955 11:40:07 -220.063264 0.068180 BFGS: 9956 11:40:07 -220.057761 0.086874 BFGS: 9957 11:40:07 -220.057852 0.086896 BFGS: 9958 11:40:07 -220.067191 0.338775 BFGS: 9959 11:40:08 -220.064664 0.111462 BFGS: 9960 11:40:08 -220.057437 0.088049 BFGS: 9961 11:40:08 -220.059806 0.075456 BFGS: 9962 11:40:08 -220.057728 0.086851 BFGS: 9963 11:40:08 -220.057831 0.086608 BFGS: 9964 11:40:08 -220.067210 0.338147 BFGS: 9965 11:40:09 -220.064676 0.110334 BFGS: 9966 11:40:09 -220.057420 0.088020 BFGS: 9967 11:40:09 -220.063268 0.068270 BFGS: 9968 11:40:09 -220.057756 0.086863 BFGS: 9969 11:40:09 -220.057844 0.086945 BFGS: 9970 11:40:09 -220.067198 0.338924 BFGS: 9971 11:40:10 -220.067495 0.329829 BFGS: 9972 11:40:10 -220.057431 0.087806 BFGS: 9973 11:40:10 -220.059810 0.075798 BFGS: 9974 11:40:10 -220.057721 0.086727 BFGS: 9975 11:40:10 -220.057823 0.086518 BFGS: 9976 11:40:10 -220.067218 0.338385 BFGS: 9977 11:40:11 -220.064682 0.110443 BFGS: 9978 11:40:11 -220.057411 0.087752 BFGS: 9979 11:40:11 -220.063269 0.068240 BFGS: 9980 11:40:11 -220.057757 0.086758 BFGS: 9981 11:40:11 -220.057841 0.086869 BFGS: 9982 11:40:11 -220.067200 0.339059 BFGS: 9983 11:40:12 -220.067497 0.331053 BFGS: 9984 11:40:12 -220.057426 0.087517 BFGS: 9985 11:40:12 -220.063269 0.068521 BFGS: 9986 11:40:12 -220.057764 0.086735 BFGS: 9987 11:40:12 -220.057848 0.087478 BFGS: 9988 11:40:13 -220.067189 0.339337 BFGS: 9989 11:40:13 -220.067494 0.331792 BFGS: 9990 11:40:13 -220.057423 0.087446 BFGS: 9991 11:40:13 -220.059812 0.075983 BFGS: 9992 11:40:13 -220.057718 0.086570 BFGS: 9993 11:40:13 -220.057819 0.086435 BFGS: 9994 11:40:14 -220.067215 0.338877 BFGS: 9995 11:40:14 -220.067508 0.325770 BFGS: 9996 11:40:14 -220.057405 0.087403 BFGS: 9997 11:40:14 -220.063268 0.068247 BFGS: 9998 11:40:14 -220.057763 0.086580 BFGS: 9999 11:40:14 -220.057840 0.086768 BFGS: 10000 11:40:15 -220.067196 0.339306 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3248184258145622 eV/Angstrom Maximum stress component: 0.0026070060179140754 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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 = [[0.57399312 0.65990306 0.06618053] [0.42600688 0.15990306 0.43381947] [0.42600688 0.34009694 0.93381947] [0.57399312 0.84009694 0.56618053] [0.4423588 0.63459883 0.84725872] [0.5576412 0.13459883 0.65274128] [0.5576412 0.36540117 0.15274128] [0.4423588 0.86540117 0.34725872] [0.49522871 0.58756504 0.05859397] [0.50477129 0.08756504 0.44140603] [0.50477129 0.41243496 0.94140603] [0.49522871 0.91243496 0.55859397] [0.86049059 0.64666646 0.33242606] [0.13950941 0.14666646 0.16757394] [0.13950941 0.35333354 0.66757394] [0.86049059 0.85333354 0.83242606] [0.19629398 0.79922061 0.74475561] [0.80370602 0.29922061 0.75524439] [0.80370602 0.20077939 0.25524439] [0.19629398 0.70077939 0.24475561] [0.647623 0.89765384 0.11672664] [0.352377 0.39765384 0.38327336] [0.352377 0.10234616 0.88327336] [0.647623 0.60234616 0.61672664] [0.59204974 0.912607 0.28002208] [0.40795026 0.412607 0.21997792] [0.40795026 0.087393 0.71997792] [0.59204974 0.587393 0.78002208] [0.40001695 0.73434381 0.13411655] [0.59998305 0.23434381 0.36588345] [0.59998305 0.26565619 0.86588345] [0.40001695 0.76565619 0.63411655] [0.97286164 0.91868561 0.25898692] [0.02713836 0.41868561 0.24101308] [0.02713836 0.08131439 0.74101308] [0.97286164 0.58131439 0.75898692] [0.48078191 0.79977701 0.01921331] [0.51921809 0.29977701 0.48078669] [0.51921809 0.20022299 0.98078669] [0.48078191 0.70022299 0.51921331] [0.59789245 0.81361572 0.27046938] [0.40210755 0.31361572 0.22953062] [0.40210755 0.18638428 0.72953062] [0.59789245 0.68638428 0.77046938] [0.11806798 0.81284585 0.44796008] [0.88193202 0.31284585 0.05203992] [0.88193202 0.18715415 0.55203992] [0.11806798 0.68715415 0.94796008] [0.05182194 0.96477875 0.23703538] [0.94817806 0.46477875 0.26296462] [0.94817806 0.03522125 0.76296462] [0.05182194 0.53522125 0.73703538] [0.71165984 0.97649641 0.0790307 ] [0.28834016 0.47649641 0.4209693 ] [0.28834016 0.02350359 0.9209693 ] [0.71165984 0.52350359 0.5790307 ]] cellpar = Cell([[10.99874009432375, 1.0431256586013077e-19, 1.1203779716479316], [-1.7871230686590131e-19, 10.403697630822874, 1.2251452099833244e-17], [-10.250021856896321, 3.788637513125699e-18, 2.557321319628881]]) forces = [[-3.11667700e-02 3.24818426e-01 -1.71319664e-01] [ 3.11667700e-02 3.24818426e-01 1.71319664e-01] [ 3.11667700e-02 -3.24818426e-01 1.71319664e-01] [-3.11667700e-02 -3.24818426e-01 -1.71319664e-01] [-1.32460559e-02 4.84292805e-03 1.25962664e-02] [ 1.32460559e-02 4.84292805e-03 -1.25962664e-02] [ 1.32460559e-02 -4.84292805e-03 -1.25962664e-02] [-1.32460559e-02 -4.84292805e-03 1.25962664e-02] [ 1.34193995e-02 1.31231656e-02 1.76309668e-03] [-1.34193995e-02 1.31231656e-02 -1.76309668e-03] [-1.34193995e-02 -1.31231656e-02 -1.76309668e-03] [ 1.34193995e-02 -1.31231656e-02 1.76309668e-03] [-7.09954526e-03 2.23960855e-03 -1.72927864e-02] [ 7.09954526e-03 2.23960855e-03 1.72927864e-02] [ 7.09954526e-03 -2.23960855e-03 1.72927864e-02] [-7.09954526e-03 -2.23960855e-03 -1.72927864e-02] [ 3.59439695e-03 -6.14548190e-03 4.31760131e-03] [-3.59439695e-03 -6.14548190e-03 -4.31760131e-03] [-3.59439695e-03 6.14548190e-03 -4.31760131e-03] [ 3.59439695e-03 6.14548190e-03 4.31760131e-03] [ 3.04625973e-03 2.36614020e-03 2.52744824e-05] [-3.04625973e-03 2.36614020e-03 -2.52744824e-05] [-3.04625973e-03 -2.36614020e-03 -2.52744824e-05] [ 3.04625973e-03 -2.36614020e-03 2.52744824e-05] [ 2.81511918e-04 1.36943863e-03 -1.37536243e-03] [-2.81511918e-04 1.36943863e-03 1.37536243e-03] [-2.81511918e-04 -1.36943863e-03 1.37536243e-03] [ 2.81511918e-04 -1.36943863e-03 -1.37536243e-03] [-6.39645163e-04 2.58844854e-04 -2.95733499e-04] [ 6.39645163e-04 2.58844854e-04 2.95733499e-04] [ 6.39645163e-04 -2.58844854e-04 2.95733499e-04] [-6.39645163e-04 -2.58844854e-04 -2.95733499e-04] [-3.16410635e-03 -2.60242799e-03 1.34356127e-03] [ 3.16410635e-03 -2.60242799e-03 -1.34356127e-03] [ 3.16410635e-03 2.60242799e-03 -1.34356127e-03] [-3.16410635e-03 2.60242799e-03 1.34356127e-03] [ 5.31782192e-02 -1.44833442e-01 1.91567326e-02] [-5.31782192e-02 -1.44833442e-01 -1.91567326e-02] [-5.31782192e-02 1.44833442e-01 -1.91567326e-02] [ 5.31782192e-02 1.44833442e-01 1.91567326e-02] [ 1.18883569e-02 -1.46270791e-02 -3.16701894e-03] [-1.18883569e-02 -1.46270791e-02 3.16701894e-03] [-1.18883569e-02 1.46270791e-02 3.16701894e-03] [ 1.18883569e-02 1.46270791e-02 -3.16701894e-03] [-2.27802765e-03 -2.94698356e-03 2.14652417e-03] [ 2.27802765e-03 -2.94698356e-03 -2.14652417e-03] [ 2.27802765e-03 2.94698356e-03 -2.14652417e-03] [-2.27802765e-03 2.94698356e-03 2.14652417e-03] [-1.56230747e-01 2.78473776e-02 9.38978704e-02] [ 1.56230747e-01 2.78473776e-02 -9.38978704e-02] [ 1.56230747e-01 -2.78473776e-02 -9.38978704e-02] [-1.56230747e-01 -2.78473776e-02 9.38978704e-02] [-2.17598353e-02 4.22056037e-02 -1.09700752e-02] [ 2.17598353e-02 4.22056037e-02 1.09700752e-02] [ 2.17598353e-02 -4.22056037e-02 1.09700752e-02] [-2.17598353e-02 -4.22056037e-02 -1.09700752e-02]] stress = [-1.74517831e-03 2.14650783e-03 -2.60700602e-03 -1.43086166e-23 1.49604070e-03 -4.98782068e-23] energy per atom = -3.8813421428566395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0