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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 09:25:10 -256.258134 16.820158 BFGS: 1 09:25:10 -262.743288 16.040030 BFGS: 2 09:25:11 -260.115409 19.623807 BFGS: 3 09:25:11 -261.422195 19.806720 BFGS: 4 09:25:11 -263.259759 16.577274 BFGS: 5 09:25:11 -267.548093 8.514337 BFGS: 6 09:25:11 -266.122731 18.990393 BFGS: 7 09:25:11 -266.959455 16.825504 BFGS: 8 09:25:11 -266.428433 11.858273 BFGS: 9 09:25:11 -267.966085 9.421802 BFGS: 10 09:25:11 -267.023117 13.537688 BFGS: 11 09:25:11 -268.539216 5.484170 BFGS: 12 09:25:11 -267.830468 9.748574 BFGS: 13 09:25:11 -268.523654 8.823998 BFGS: 14 09:25:11 -265.985175 13.007169 BFGS: 15 09:25:11 -267.998184 15.834427 BFGS: 16 09:25:11 -265.676831 15.553317 BFGS: 17 09:25:12 -268.347022 9.838197 BFGS: 18 09:25:12 -266.948499 13.537102 BFGS: 19 09:25:12 -269.178817 21.211758 BFGS: 20 09:25:12 -266.225242 14.260526 BFGS: 21 09:25:12 -268.726465 9.337883 BFGS: 22 09:25:12 -268.677703 16.026492 BFGS: 23 09:25:12 -270.126608 5.304280 BFGS: 24 09:25:12 -270.061525 7.502149 BFGS: 25 09:25:12 -270.495086 3.821469 BFGS: 26 09:25:13 -270.405713 22.429728 BFGS: 27 09:25:13 -270.688189 3.268707 BFGS: 28 09:25:13 -270.803912 3.411868 BFGS: 29 09:25:13 -270.908233 2.596635 BFGS: 30 09:25:13 -271.019117 1.831141 BFGS: 31 09:25:13 -271.071615 1.977999 BFGS: 32 09:25:13 -271.101204 1.829876 BFGS: 33 09:25:14 -271.139200 1.241352 BFGS: 34 09:25:14 -271.209804 2.409322 BFGS: 35 09:25:14 -271.288219 1.587837 BFGS: 36 09:25:14 -271.348840 3.731827 BFGS: 37 09:25:14 -271.401933 2.217238 BFGS: 38 09:25:14 -271.454451 1.496263 BFGS: 39 09:25:14 -271.492616 1.494003 BFGS: 40 09:25:15 -271.534533 1.616541 BFGS: 41 09:25:15 -271.561334 1.697522 BFGS: 42 09:25:15 -271.592876 1.565825 BFGS: 43 09:25:15 -271.616022 0.535305 BFGS: 44 09:25:15 -271.632895 0.520376 BFGS: 45 09:25:15 -271.648516 1.204335 BFGS: 46 09:25:15 -271.657439 0.995552 BFGS: 47 09:25:15 -271.674666 1.527844 BFGS: 48 09:25:15 -271.688029 1.400606 BFGS: 49 09:25:15 -271.701596 1.096270 BFGS: 50 09:25:15 -271.718494 0.920409 BFGS: 51 09:25:15 -271.734057 0.755988 BFGS: 52 09:25:15 -271.749688 0.574832 BFGS: 53 09:25:16 -271.761617 0.492469 BFGS: 54 09:25:16 -271.775879 0.374431 BFGS: 55 09:25:16 -271.792455 0.454209 BFGS: 56 09:25:16 -271.810366 0.626143 BFGS: 57 09:25:16 -271.828598 0.492918 BFGS: 58 09:25:16 -271.846139 0.504377 BFGS: 59 09:25:16 -271.863317 0.471663 BFGS: 60 09:25:16 -271.880439 0.466836 BFGS: 61 09:25:16 -271.896420 0.459939 BFGS: 62 09:25:16 -271.911306 0.451816 BFGS: 63 09:25:16 -271.924841 0.452572 BFGS: 64 09:25:16 -271.931533 0.466270 BFGS: 65 09:25:17 -271.942765 0.471434 BFGS: 66 09:25:17 -271.953892 0.481745 BFGS: 67 09:25:17 -271.963636 0.477458 BFGS: 68 09:25:17 -271.973848 0.484748 BFGS: 69 09:25:17 -271.982657 0.471838 BFGS: 70 09:25:17 -271.993120 0.467280 BFGS: 71 09:25:17 -272.001362 0.451266 BFGS: 72 09:25:17 -272.010873 0.427698 BFGS: 73 09:25:17 -272.019407 0.409550 BFGS: 74 09:25:17 -272.028695 0.371564 BFGS: 75 09:25:17 -272.037667 0.347152 BFGS: 76 09:25:18 -272.047149 0.306036 BFGS: 77 09:25:18 -272.056455 0.275468 BFGS: 78 09:25:18 -272.068618 0.307981 BFGS: 79 09:25:18 -272.077921 0.412104 BFGS: 80 09:25:18 -272.087331 0.213120 BFGS: 81 09:25:18 -272.098946 0.255982 BFGS: 82 09:25:18 -272.108452 0.255502 BFGS: 83 09:25:18 -272.118807 0.290949 BFGS: 84 09:25:18 -272.128821 0.273967 BFGS: 85 09:25:18 -272.139749 0.486167 BFGS: 86 09:25:18 -272.151397 0.432525 BFGS: 87 09:25:18 -272.162657 0.659541 BFGS: 88 09:25:18 -272.174076 0.631408 BFGS: 89 09:25:19 -272.185706 0.824497 BFGS: 90 09:25:19 -272.197143 0.828215 BFGS: 91 09:25:19 -272.212257 1.007340 BFGS: 92 09:25:19 -272.223820 0.995379 BFGS: 93 09:25:19 -272.237572 1.175950 BFGS: 94 09:25:19 -272.249846 1.148079 BFGS: 95 09:25:19 -272.263754 1.295306 BFGS: 96 09:25:19 -272.276162 1.254595 BFGS: 97 09:25:19 -272.290544 1.302082 BFGS: 98 09:25:19 -272.304703 1.235832 BFGS: 99 09:25:19 -272.320223 1.094970 BFGS: 100 09:25:19 -272.335292 1.118612 BFGS: 101 09:25:19 -272.357873 0.890167 BFGS: 102 09:25:19 -272.377302 0.972706 BFGS: 103 09:25:20 -272.395530 0.707326 BFGS: 104 09:25:20 -272.438840 1.422110 BFGS: 105 09:25:20 -272.467377 0.999944 BFGS: 106 09:25:20 -272.485151 0.949636 BFGS: 107 09:25:20 -272.500909 0.987202 BFGS: 108 09:25:20 -272.518929 0.981725 BFGS: 109 09:25:20 -272.530792 0.918130 BFGS: 110 09:25:20 -272.545941 0.943660 BFGS: 111 09:25:20 -272.561305 0.927068 BFGS: 112 09:25:20 -272.573649 0.901419 BFGS: 113 09:25:21 -272.585082 0.872784 BFGS: 114 09:25:21 -272.596419 0.858319 BFGS: 115 09:25:21 -272.607376 0.819648 BFGS: 116 09:25:21 -272.617880 0.773096 BFGS: 117 09:25:21 -272.627862 0.723844 BFGS: 118 09:25:21 -272.640782 0.672538 BFGS: 119 09:25:21 -272.649743 0.616875 BFGS: 120 09:25:21 -272.659081 0.562042 BFGS: 121 09:25:21 -272.666969 0.534532 BFGS: 122 09:25:22 -272.674578 0.478749 BFGS: 123 09:25:22 -272.681698 0.427557 BFGS: 124 09:25:22 -272.688684 0.421198 BFGS: 125 09:25:22 -272.695466 0.433225 BFGS: 126 09:25:22 -272.701428 0.453625 BFGS: 127 09:25:22 -272.708749 0.466470 BFGS: 128 09:25:22 -272.713689 0.488478 BFGS: 129 09:25:22 -272.718542 0.499063 BFGS: 130 09:25:22 -272.723120 0.524213 BFGS: 131 09:25:22 -272.729349 0.532659 BFGS: 132 09:25:22 -272.733452 0.562303 BFGS: 133 09:25:22 -272.737350 0.568311 BFGS: 134 09:25:22 -272.741147 0.604025 BFGS: 135 09:25:23 -272.745691 0.602284 BFGS: 136 09:25:23 -272.749337 0.650512 BFGS: 137 09:25:23 -272.752958 0.654190 BFGS: 138 09:25:23 -272.756763 0.715646 BFGS: 139 09:25:23 -272.758871 0.705874 BFGS: 140 09:25:23 -272.763461 0.773318 BFGS: 141 09:25:23 -272.767693 0.761943 BFGS: 142 09:25:23 -272.771593 0.827697 BFGS: 143 09:25:23 -272.776595 0.821954 BFGS: 144 09:25:23 -272.783187 0.878858 BFGS: 145 09:25:24 -272.789564 0.883452 BFGS: 146 09:25:24 -272.796850 0.929405 BFGS: 147 09:25:24 -272.804904 0.941834 BFGS: 148 09:25:24 -272.816205 0.984481 BFGS: 149 09:25:24 -272.825968 0.998527 BFGS: 150 09:25:24 -272.836696 1.033349 BFGS: 151 09:25:24 -272.848527 1.044861 BFGS: 152 09:25:24 -272.861589 1.066830 BFGS: 153 09:25:24 -272.875403 1.070017 BFGS: 154 09:25:25 -272.887789 1.101422 BFGS: 155 09:25:25 -272.900139 1.119553 BFGS: 156 09:25:25 -272.912589 1.143890 BFGS: 157 09:25:25 -272.923834 1.158384 BFGS: 158 09:25:25 -272.935181 1.174715 BFGS: 159 09:25:25 -272.950293 1.182806 BFGS: 160 09:25:25 -272.962971 1.191117 BFGS: 161 09:25:25 -272.975672 1.190492 BFGS: 162 09:25:25 -272.988609 1.189912 BFGS: 163 09:25:25 -273.001460 1.185901 BFGS: 164 09:25:26 -273.014341 1.182389 BFGS: 165 09:25:26 -273.027414 1.226466 BFGS: 166 09:25:26 -273.043465 1.235654 BFGS: 167 09:25:26 -273.058696 1.232493 BFGS: 168 09:25:26 -273.071121 1.208255 BFGS: 169 09:25:26 -273.083349 1.180473 BFGS: 170 09:25:26 -273.096493 1.127576 BFGS: 171 09:25:26 -273.107808 1.133093 BFGS: 172 09:25:26 -273.118469 1.115190 BFGS: 173 09:25:27 -273.128865 1.123725 BFGS: 174 09:25:27 -273.140563 1.118448 BFGS: 175 09:25:27 -273.149982 1.130426 BFGS: 176 09:25:27 -273.159732 1.131703 BFGS: 177 09:25:27 -273.170592 1.143389 BFGS: 178 09:25:27 -273.179313 1.151392 BFGS: 179 09:25:27 -273.191672 1.289232 BFGS: 180 09:25:27 -273.195075 1.426956 BFGS: 181 09:25:27 -273.203945 1.274255 BFGS: 182 09:25:27 -273.214149 1.292472 BFGS: 183 09:25:28 -273.228991 1.226592 BFGS: 184 09:25:28 -273.242688 1.240798 BFGS: 185 09:25:28 -273.257912 1.185598 BFGS: 186 09:25:28 -273.274627 1.228485 BFGS: 187 09:25:28 -273.288631 1.171907 BFGS: 188 09:25:28 -273.301220 1.264654 BFGS: 189 09:25:28 -273.312282 1.219531 BFGS: 190 09:25:29 -273.322689 1.320309 BFGS: 191 09:25:29 -273.331617 1.308991 BFGS: 192 09:25:29 -273.341124 1.369431 BFGS: 193 09:25:29 -273.350430 1.373547 BFGS: 194 09:25:30 -273.361210 1.401366 BFGS: 195 09:25:30 -273.370163 1.404593 BFGS: 196 09:25:30 -273.379582 1.407148 BFGS: 197 09:25:30 -273.391833 1.396964 BFGS: 198 09:25:31 -273.401919 1.387361 BFGS: 199 09:25:31 -273.411694 1.369543 BFGS: 200 09:25:31 -273.425694 1.311301 BFGS: 201 09:25:31 -273.438456 1.284510 BFGS: 202 09:25:32 -273.449226 1.252976 BFGS: 203 09:25:32 -273.461737 1.203267 BFGS: 204 09:25:32 -273.471145 1.171624 BFGS: 205 09:25:33 -273.483259 1.118899 BFGS: 206 09:25:33 -273.501126 1.079727 BFGS: 207 09:25:33 -273.513342 0.952137 BFGS: 208 09:25:33 -273.527549 0.938522 BFGS: 209 09:25:33 -273.540385 0.859447 BFGS: 210 09:25:34 -273.554218 0.822111 BFGS: 211 09:25:34 -273.566401 0.764610 BFGS: 212 09:25:34 -273.578159 0.719898 BFGS: 213 09:25:34 -273.589621 0.672146 BFGS: 214 09:25:35 -273.616982 0.629993 BFGS: 215 09:25:35 -273.627853 0.596942 BFGS: 216 09:25:35 -273.639130 0.590294 BFGS: 217 09:25:35 -273.650497 0.561731 BFGS: 218 09:25:35 -273.663420 0.556934 BFGS: 219 09:25:36 -273.677934 0.536219 BFGS: 220 09:25:36 -273.688480 0.533509 BFGS: 221 09:25:36 -273.706154 0.513628 BFGS: 222 09:25:36 -273.723008 0.377385 BFGS: 223 09:25:36 -273.739296 0.381077 BFGS: 224 09:25:36 -273.758752 0.357769 BFGS: 225 09:25:36 -273.770745 0.347649 BFGS: 226 09:25:36 -273.784157 0.480336 BFGS: 227 09:25:37 -273.817745 0.814435 BFGS: 228 09:25:37 -273.834583 0.891965 BFGS: 229 09:25:37 -273.850632 0.869767 BFGS: 230 09:25:37 -273.870751 0.868370 BFGS: 231 09:25:37 -273.962029 0.630170 BFGS: 232 09:25:37 -274.002152 1.503530 BFGS: 233 09:25:37 -274.031274 1.127022 BFGS: 234 09:25:38 -274.056916 0.676646 BFGS: 235 09:25:38 -274.074555 0.963939 BFGS: 236 09:25:38 -274.095433 0.574850 BFGS: 237 09:25:38 -274.107456 0.754829 BFGS: 238 09:25:38 -274.124176 0.550211 BFGS: 239 09:25:39 -274.147334 0.384223 BFGS: 240 09:25:39 -274.172640 0.315294 BFGS: 241 09:25:39 -274.194771 0.346340 BFGS: 242 09:25:39 -274.223140 0.489989 BFGS: 243 09:25:40 -274.242401 0.817992 BFGS: 244 09:25:40 -274.258027 0.808081 BFGS: 245 09:25:40 -274.272687 0.588354 BFGS: 246 09:25:40 -274.283324 0.439944 BFGS: 247 09:25:40 -274.292124 0.250714 BFGS: 248 09:25:40 -274.303567 0.471296 BFGS: 249 09:25:41 -274.316901 0.737919 BFGS: 250 09:25:41 -274.332635 0.819128 BFGS: 251 09:25:41 -274.339295 0.787640 BFGS: 252 09:25:41 -274.352203 0.614839 BFGS: 253 09:25:41 -274.370401 0.402167 BFGS: 254 09:25:41 -274.382426 0.345708 BFGS: 255 09:25:42 -274.393330 0.408552 BFGS: 256 09:25:42 -274.404785 0.390287 BFGS: 257 09:25:42 -274.415572 0.420954 BFGS: 258 09:25:42 -274.423874 0.435447 BFGS: 259 09:25:43 -274.434137 0.393699 BFGS: 260 09:25:43 -274.442633 0.412697 BFGS: 261 09:25:43 -274.453785 0.429625 BFGS: 262 09:25:43 -274.464909 0.522817 BFGS: 263 09:25:43 -274.472570 0.586388 BFGS: 264 09:25:44 -274.487499 0.645404 BFGS: 265 09:25:44 -274.483463 0.782028 BFGS: 266 09:25:44 -274.492384 0.634247 BFGS: 267 09:25:44 -274.503891 0.810128 BFGS: 268 09:25:44 -274.514018 0.658682 BFGS: 269 09:25:45 -274.525440 0.753838 BFGS: 270 09:25:45 -274.537526 0.648601 BFGS: 271 09:25:45 -274.545991 0.604166 BFGS: 272 09:25:45 -274.556487 0.545418 BFGS: 273 09:25:45 -274.566387 0.550928 BFGS: 274 09:25:46 -274.576011 0.547885 BFGS: 275 09:25:46 -274.581083 0.564200 BFGS: 276 09:25:46 -274.593036 0.591337 BFGS: 277 09:25:46 -274.615451 0.600680 BFGS: 278 09:25:46 -274.620715 0.630713 BFGS: 279 09:25:47 -274.629339 0.664953 BFGS: 280 09:25:47 -274.639308 0.673545 BFGS: 281 09:25:47 -274.646698 0.799731 BFGS: 282 09:25:47 -274.652276 0.630165 BFGS: 283 09:25:47 -274.658346 1.106986 BFGS: 284 09:25:48 -274.664652 0.644658 BFGS: 285 09:25:48 -274.674572 0.800120 BFGS: 286 09:25:48 -274.684941 0.525383 BFGS: 287 09:25:48 -274.698102 0.485158 BFGS: 288 09:25:48 -274.709350 0.322281 BFGS: 289 09:25:49 -274.718823 0.389140 BFGS: 290 09:25:49 -274.721755 0.430389 BFGS: 291 09:25:49 -274.730440 0.506195 BFGS: 292 09:25:49 -274.739581 0.536165 BFGS: 293 09:25:49 -274.749106 0.570072 BFGS: 294 09:25:49 -274.757967 0.608616 BFGS: 295 09:25:49 -274.766939 0.644764 BFGS: 296 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-275.180152 0.010832 BFGS: 9854 09:42:20 -275.180157 0.011527 BFGS: 9855 09:42:20 -275.181458 0.302812 BFGS: 9856 09:42:20 -275.185557 0.026444 BFGS: 9857 09:42:20 -275.180116 0.008534 BFGS: 9858 09:42:20 -275.180140 0.009846 BFGS: 9859 09:42:20 -275.183974 0.305629 BFGS: 9860 09:42:20 -275.180152 0.010898 BFGS: 9861 09:42:20 -275.180710 0.013354 BFGS: 9862 09:42:20 -275.180154 0.011302 BFGS: 9863 09:42:20 -275.180156 0.011510 BFGS: 9864 09:42:20 -275.181463 0.302129 BFGS: 9865 09:42:21 -275.180687 0.016653 BFGS: 9866 09:42:21 -275.180114 0.008047 BFGS: 9867 09:42:21 -275.180139 0.009647 BFGS: 9868 09:42:21 -275.183977 0.305349 BFGS: 9869 09:42:21 -275.180152 0.010851 BFGS: 9870 09:42:21 -275.180157 0.011551 BFGS: 9871 09:42:21 -275.181458 0.302780 BFGS: 9872 09:42:21 -275.180682 0.016735 BFGS: 9873 09:42:21 -275.180116 0.008508 BFGS: 9874 09:42:21 -275.180140 0.009841 BFGS: 9875 09:42:21 -275.183973 0.305607 BFGS: 9876 09:42:21 -275.180152 0.010898 BFGS: 9877 09:42:22 -275.180709 0.014004 BFGS: 9878 09:42:22 -275.180154 0.011218 BFGS: 9879 09:42:22 -275.180156 0.011408 BFGS: 9880 09:42:22 -275.181464 0.302369 BFGS: 9881 09:42:22 -275.180688 0.016568 BFGS: 9882 09:42:22 -275.180114 0.008094 BFGS: 9883 09:42:22 -275.180139 0.009646 BFGS: 9884 09:42:22 -275.183978 0.305436 BFGS: 9885 09:42:22 -275.180152 0.010835 BFGS: 9886 09:42:22 -275.180157 0.011530 BFGS: 9887 09:42:22 -275.181458 0.302808 BFGS: 9888 09:42:23 -275.185557 0.026512 BFGS: 9889 09:42:23 -275.180116 0.008535 BFGS: 9890 09:42:23 -275.180140 0.009849 BFGS: 9891 09:42:23 -275.183974 0.305625 BFGS: 9892 09:42:23 -275.180152 0.010901 BFGS: 9893 09:42:23 -275.180710 0.013389 BFGS: 9894 09:42:23 -275.180155 0.011301 BFGS: 9895 09:42:23 -275.180156 0.011508 BFGS: 9896 09:42:23 -275.181463 0.302143 BFGS: 9897 09:42:23 -275.180687 0.016651 BFGS: 9898 09:42:23 -275.180114 0.008055 BFGS: 9899 09:42:23 -275.180139 0.009651 BFGS: 9900 09:42:24 -275.183977 0.305354 BFGS: 9901 09:42:24 -275.180152 0.010853 BFGS: 9902 09:42:24 -275.180157 0.011553 BFGS: 9903 09:42:24 -275.181458 0.302779 BFGS: 9904 09:42:24 -275.180682 0.016737 BFGS: 9905 09:42:24 -275.180116 0.008513 BFGS: 9906 09:42:24 -275.180140 0.009845 BFGS: 9907 09:42:24 -275.183973 0.305606 BFGS: 9908 09:42:24 -275.180152 0.010901 BFGS: 9909 09:42:24 -275.180709 0.014008 BFGS: 9910 09:42:24 -275.180154 0.011221 BFGS: 9911 09:42:25 -275.180156 0.011411 BFGS: 9912 09:42:25 -275.181464 0.302368 BFGS: 9913 09:42:25 -275.180688 0.016570 BFGS: 9914 09:42:25 -275.180114 0.008098 BFGS: 9915 09:42:25 -275.180139 0.009650 BFGS: 9916 09:42:25 -275.183978 0.305435 BFGS: 9917 09:42:25 -275.180152 0.010838 BFGS: 9918 09:42:25 -275.180157 0.011533 BFGS: 9919 09:42:25 -275.181458 0.302803 BFGS: 9920 09:42:25 -275.185557 0.026565 BFGS: 9921 09:42:25 -275.180116 0.008537 BFGS: 9922 09:42:25 -275.180140 0.009852 BFGS: 9923 09:42:26 -275.183974 0.305622 BFGS: 9924 09:42:26 -275.180152 0.010905 BFGS: 9925 09:42:26 -275.180710 0.013420 BFGS: 9926 09:42:26 -275.180155 0.011300 BFGS: 9927 09:42:26 -275.180156 0.011507 BFGS: 9928 09:42:26 -275.181463 0.302156 BFGS: 9929 09:42:26 -275.180687 0.016649 BFGS: 9930 09:42:26 -275.180114 0.008063 BFGS: 9931 09:42:26 -275.180139 0.009656 BFGS: 9932 09:42:26 -275.183977 0.305358 BFGS: 9933 09:42:26 -275.180152 0.010856 BFGS: 9934 09:42:27 -275.180158 0.011554 BFGS: 9935 09:42:27 -275.181458 0.302777 BFGS: 9936 09:42:27 -275.180682 0.016738 BFGS: 9937 09:42:27 -275.180116 0.008517 BFGS: 9938 09:42:27 -275.180140 0.009849 BFGS: 9939 09:42:27 -275.183973 0.305606 BFGS: 9940 09:42:27 -275.180152 0.010904 BFGS: 9941 09:42:27 -275.180709 0.014013 BFGS: 9942 09:42:27 -275.180154 0.011224 BFGS: 9943 09:42:27 -275.180156 0.011413 BFGS: 9944 09:42:27 -275.181464 0.302368 BFGS: 9945 09:42:28 -275.180688 0.016572 BFGS: 9946 09:42:28 -275.180114 0.008102 BFGS: 9947 09:42:28 -275.180139 0.009653 BFGS: 9948 09:42:28 -275.183978 0.305434 BFGS: 9949 09:42:28 -275.180152 0.010841 BFGS: 9950 09:42:28 -275.180157 0.011536 BFGS: 9951 09:42:28 -275.181458 0.302799 BFGS: 9952 09:42:28 -275.185557 0.026608 BFGS: 9953 09:42:28 -275.180116 0.008539 BFGS: 9954 09:42:28 -275.180140 0.009856 BFGS: 9955 09:42:28 -275.183974 0.305619 BFGS: 9956 09:42:28 -275.180152 0.010909 BFGS: 9957 09:42:29 -275.180710 0.013449 BFGS: 9958 09:42:29 -275.180155 0.011300 BFGS: 9959 09:42:29 -275.180156 0.011506 BFGS: 9960 09:42:29 -275.181463 0.302167 BFGS: 9961 09:42:29 -275.180688 0.016648 BFGS: 9962 09:42:29 -275.180114 0.008071 BFGS: 9963 09:42:29 -275.180139 0.009660 BFGS: 9964 09:42:29 -275.183978 0.305362 BFGS: 9965 09:42:29 -275.180152 0.010859 BFGS: 9966 09:42:29 -275.180158 0.011557 BFGS: 9967 09:42:29 -275.181458 0.302775 BFGS: 9968 09:42:29 -275.180682 0.016740 BFGS: 9969 09:42:30 -275.180116 0.008522 BFGS: 9970 09:42:30 -275.180140 0.009852 BFGS: 9971 09:42:30 -275.183973 0.305605 BFGS: 9972 09:42:30 -275.180153 0.010907 BFGS: 9973 09:42:30 -275.180709 0.014019 BFGS: 9974 09:42:30 -275.180154 0.011226 BFGS: 9975 09:42:30 -275.180156 0.011416 BFGS: 9976 09:42:30 -275.181464 0.302367 BFGS: 9977 09:42:30 -275.180688 0.016575 BFGS: 9978 09:42:30 -275.180114 0.008106 BFGS: 9979 09:42:30 -275.180139 0.009657 BFGS: 9980 09:42:31 -275.183978 0.305433 BFGS: 9981 09:42:31 -275.180152 0.010844 BFGS: 9982 09:42:31 -275.180157 0.011539 BFGS: 9983 09:42:31 -275.181458 0.302794 BFGS: 9984 09:42:31 -275.185557 0.026644 BFGS: 9985 09:42:31 -275.180116 0.008542 BFGS: 9986 09:42:31 -275.180140 0.009859 BFGS: 9987 09:42:31 -275.183974 0.305616 BFGS: 9988 09:42:31 -275.180152 0.010912 BFGS: 9989 09:42:31 -275.180710 0.013476 BFGS: 9990 09:42:31 -275.180155 0.011301 BFGS: 9991 09:42:31 -275.180156 0.011505 BFGS: 9992 09:42:32 -275.181463 0.302177 BFGS: 9993 09:42:32 -275.180688 0.016647 BFGS: 9994 09:42:32 -275.180114 0.008078 BFGS: 9995 09:42:32 -275.180139 0.009664 BFGS: 9996 09:42:32 -275.183978 0.305365 BFGS: 9997 09:42:32 -275.180152 0.010861 BFGS: 9998 09:42:32 -275.180158 0.011559 BFGS: 9999 09:42:32 -275.181458 0.302772 BFGS: 10000 09:42:32 -275.180682 0.016743 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01509257363725837 eV/Angstrom Maximum stress component: 0.00012971099701502314 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 = [[0.45491919 0.82775876 0.15178178] [0.54508081 0.32775876 0.34821822] [0.54508081 0.17224124 0.84821822] [0.45491919 0.67224124 0.65178178] [0.47129267 0.07052865 0.12695884] [0.52870733 0.57052865 0.37304116] [0.52870733 0.92947135 0.87304116] [0.47129267 0.42947135 0.62695884] [0.55660086 0.29724596 0.09048995] [0.44339914 0.79724596 0.40951005] [0.44339914 0.70275404 0.90951005] [0.55660086 0.20275404 0.59048995] [0.48997159 0.62469071 0.16357073] [0.51002841 0.12469071 0.33642927] [0.51002841 0.37530929 0.83642927] [0.48997159 0.87530929 0.66357073] [0.88669149 0.71926878 0.07495085] [0.11330851 0.21926878 0.42504915] [0.11330851 0.28073122 0.92504915] [0.88669149 0.78073122 0.57495085] [0.86841048 0.93741999 0.05640261] [0.13158952 0.43741999 0.44359739] [0.13158952 0.06258001 0.94359739] [0.86841048 0.56258001 0.55640261] [0.00706134 0.97509672 0.23263517] [0.99293866 0.47509672 0.26736483] [0.99293866 0.02490328 0.76736483] [0.00706134 0.52490328 0.73263517] [0.04204359 0.18982069 0.21407073] [0.95795641 0.68982069 0.28592927] [0.95795641 0.81017931 0.78592927] [0.04204359 0.31017931 0.71407073] [0.63175766 0.70875488 0.12657561] [0.36824234 0.20875488 0.37342439] [0.36824234 0.29124512 0.87342439] [0.63175766 0.79124512 0.62657561] [0.6106388 0.94391956 0.10880129] [0.3893612 0.44391956 0.39119871] [0.3893612 0.05608044 0.89119871] [0.6106388 0.55608044 0.60880129] [0.6743767 0.17300188 0.07601315] [0.3256233 0.67300188 0.42398685] [0.3256233 0.82699812 0.92398685] [0.6743767 0.32699812 0.57601315] [0.45500493 0.40131814 0.10326222] [0.54499507 0.90131814 0.39673778] [0.54499507 0.59868186 0.89673778] [0.45500493 0.09868186 0.60326222] [0.14020111 0.08491707 0.1955976 ] [0.85979889 0.58491707 0.3044024 ] [0.85979889 0.91508293 0.8044024 ] [0.14020111 0.41508293 0.6955976 ] [0.12463795 0.8277809 0.21988628] [0.87536205 0.3277809 0.28011372] [0.87536205 0.1722191 0.78011372] [0.12463795 0.6722191 0.71988628]] cellpar = Cell([[4.181985290611774, 9.407467142510124e-18, 0.5843987087061908], [1.3905962886097358e-16, 10.03889287489876, -5.147074917842376e-17], [2.762799295540626, -7.01466520583651e-17, 11.858879401325089]]) forces = [[ 5.91986687e-05 1.96143648e-03 -8.69042624e-05] [-5.91986687e-05 1.96143648e-03 8.69042624e-05] [-5.91986687e-05 -1.96143648e-03 8.69042624e-05] [ 5.91986687e-05 -1.96143648e-03 -8.69042624e-05] [ 1.89292796e-03 -3.57866981e-04 -9.33625560e-04] [-1.89292796e-03 -3.57866981e-04 9.33625560e-04] [-1.89292796e-03 3.57866981e-04 9.33625560e-04] [ 1.89292796e-03 3.57866981e-04 -9.33625560e-04] [-5.90697622e-03 5.27110084e-03 -3.27520139e-03] [ 5.90697622e-03 5.27110084e-03 3.27520139e-03] [ 5.90697622e-03 -5.27110084e-03 3.27520139e-03] [-5.90697622e-03 -5.27110084e-03 -3.27520139e-03] [-1.96579005e-04 -4.77520982e-04 1.13083176e-04] [ 1.96579005e-04 -4.77520982e-04 -1.13083176e-04] [ 1.96579005e-04 4.77520982e-04 -1.13083176e-04] [-1.96579005e-04 4.77520982e-04 1.13083176e-04] [ 4.34865030e-04 -2.99311673e-05 -1.46940756e-04] [-4.34865030e-04 -2.99311673e-05 1.46940756e-04] [-4.34865030e-04 2.99311673e-05 1.46940756e-04] [ 4.34865030e-04 2.99311673e-05 -1.46940756e-04] [-2.67462708e-05 1.80513578e-05 6.99507859e-05] [ 2.67462708e-05 1.80513578e-05 -6.99507859e-05] [ 2.67462708e-05 -1.80513578e-05 -6.99507859e-05] [-2.67462708e-05 -1.80513578e-05 6.99507859e-05] [-3.14529126e-05 -8.76541705e-04 1.20239321e-04] [ 3.14529126e-05 -8.76541705e-04 -1.20239321e-04] [ 3.14529126e-05 8.76541705e-04 -1.20239321e-04] [-3.14529126e-05 8.76541705e-04 1.20239321e-04] [-9.94852468e-05 5.14198838e-04 -4.00603969e-05] [ 9.94852468e-05 5.14198838e-04 4.00603969e-05] [ 9.94852468e-05 -5.14198838e-04 4.00603969e-05] [-9.94852468e-05 -5.14198838e-04 -4.00603969e-05] [ 2.81383928e-03 -3.94151098e-03 2.46298764e-03] [-2.81383928e-03 -3.94151098e-03 -2.46298764e-03] [-2.81383928e-03 3.94151098e-03 -2.46298764e-03] [ 2.81383928e-03 3.94151098e-03 2.46298764e-03] [-8.33621293e-04 2.76294348e-03 8.84961631e-04] [ 8.33621293e-04 2.76294348e-03 -8.84961631e-04] [ 8.33621293e-04 -2.76294348e-03 -8.84961631e-04] [-8.33621293e-04 -2.76294348e-03 8.84961631e-04] [-2.25043834e-03 2.46034384e-03 1.23263092e-03] [ 2.25043834e-03 2.46034384e-03 -1.23263092e-03] [ 2.25043834e-03 -2.46034384e-03 -1.23263092e-03] [-2.25043834e-03 -2.46034384e-03 1.23263092e-03] [ 4.60400930e-03 -1.50925736e-02 4.70693352e-03] [-4.60400930e-03 -1.50925736e-02 -4.70693352e-03] [-4.60400930e-03 1.50925736e-02 -4.70693352e-03] [ 4.60400930e-03 1.50925736e-02 4.70693352e-03] [ 2.18722100e-03 2.34210157e-03 1.60084889e-03] [-2.18722100e-03 2.34210157e-03 -1.60084889e-03] [-2.18722100e-03 -2.34210157e-03 -1.60084889e-03] [ 2.18722100e-03 -2.34210157e-03 1.60084889e-03] [-4.34067334e-03 6.45248284e-04 -2.97143628e-03] [ 4.34067334e-03 6.45248284e-04 2.97143628e-03] [ 4.34067334e-03 -6.45248284e-04 2.97143628e-03] [-4.34067334e-03 -6.45248284e-04 -2.97143628e-03]] stress = [-5.79413519e-05 1.29710997e-04 -6.26987883e-05 8.80404054e-23 -3.63398175e-05 1.00164744e-20] energy per atom = -4.848321351622047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0