element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B9C3D2_oP68_19_3a_9a_3a_2a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9827', '1.0701448', '1.7267676', '0.15976917', '0.0959596', '0.53086735', '0.47752232', '0.0035219003', '0.5994408', '0.58697217', '0.83253803', '0.28560639', '0.68019761', '0.90512728', '0.4921175', '0.30891594', '0.10581169', '0.72613231', '0.55534344', '0.078290331', '0.75690441', '0.73505234', '0.87985253', '0.63414899', '0.3757304', '0.94574677', '0.44546294', '0.1679778', '0.22898491', '0.56954235', '0.063754191', '0.010890188', '0.58040325', '0.096248476', '0.11114958', '0.44826451', '0.61737583', '0.78525506', '0.19969664', '0.34780182', '0.01652987', '0.51789244', '0.64966886', '0.93336122', '0.5742078', '0.44219008', '0.062874405', '0.70214443', '0.41284157', '0.8270347', '0.3171402', '0.72805542', '0.8871505', '0.3421421'] 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', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.15976917 0.0959596 0.53086735] [0.47752232 0.0035219 0.5994408 ] [0.58697217 0.83253803 0.28560639] [0.68019761 0.90512728 0.4921175 ] [0.30891594 0.10581169 0.72613231] [0.55534344 0.07829033 0.75690441] [0.73505234 0.87985253 0.63414899] [0.3757304 0.94574677 0.44546294] [0.1679778 0.22898491 0.56954235] [0.06375419 0.01089019 0.58040325] [0.09624848 0.11114958 0.44826451] [0.61737583 0.78525506 0.19969664] [0.34780182 0.01652987 0.51789244] [0.64966886 0.93336122 0.5742078 ] [0.44219008 0.0628744 0.70214443] [0.41284157 0.8270347 0.3171402 ] [0.72805542 0.8871505 0.3421421 ]] spacegroup = 19 cell = [[6.9827, 0, 0], [0, 7.4725, 0], [0, 0, 12.0575]] ========================================= Step Time Energy fmax BFGS: 0 00:25:18 -284.658865 14.911971 BFGS: 1 00:25:18 -287.738245 9.720078 BFGS: 2 00:25:18 -290.030903 5.012186 BFGS: 3 00:25:18 -290.552438 19.098783 BFGS: 4 00:25:19 -292.217468 14.337385 BFGS: 5 00:25:19 -288.456762 37.739467 BFGS: 6 00:25:19 -291.416430 10.930490 BFGS: 7 00:25:19 -294.298042 6.533147 BFGS: 8 00:25:19 -293.747373 13.356408 BFGS: 9 00:25:19 -295.148558 6.440650 BFGS: 10 00:25:19 -294.346208 8.011267 BFGS: 11 00:25:19 -295.689355 3.647007 BFGS: 12 00:25:19 -293.614567 18.382029 BFGS: 13 00:25:19 -296.110964 2.417748 BFGS: 14 00:25:19 -296.262917 1.231164 BFGS: 15 00:25:19 -296.339208 4.221208 BFGS: 16 00:25:19 -296.430057 1.507130 BFGS: 17 00:25:20 -296.495770 0.596340 BFGS: 18 00:25:20 -296.612662 1.462038 BFGS: 19 00:25:20 -296.654615 1.090929 BFGS: 20 00:25:20 -296.718666 0.762706 BFGS: 21 00:25:20 -296.769390 1.162152 BFGS: 22 00:25:20 -296.851155 1.742140 BFGS: 23 00:25:20 -296.895661 0.973749 BFGS: 24 00:25:20 -296.894462 0.509642 BFGS: 25 00:25:20 -296.933079 0.891632 BFGS: 26 00:25:20 -296.956945 0.784595 BFGS: 27 00:25:21 -296.986119 0.647420 BFGS: 28 00:25:21 -297.004915 0.374562 BFGS: 29 00:25:21 -297.023604 0.474168 BFGS: 30 00:25:22 -297.039891 0.493753 BFGS: 31 00:25:22 -297.056926 0.490077 BFGS: 32 00:25:23 -297.072796 0.307436 BFGS: 33 00:25:24 -297.089286 0.246334 BFGS: 34 00:25:24 -297.101509 0.342747 BFGS: 35 00:25:25 -297.112088 0.281013 BFGS: 36 00:25:25 -297.126636 0.164508 BFGS: 37 00:25:26 -297.139566 0.182191 BFGS: 38 00:25:27 -297.155106 0.337004 BFGS: 39 00:25:27 -297.169614 0.208578 BFGS: 40 00:25:28 -297.183834 0.192082 BFGS: 41 00:25:28 -297.197153 0.156368 BFGS: 42 00:25:29 -297.257951 0.259853 BFGS: 43 00:25:29 -297.275407 0.364614 BFGS: 44 00:25:29 -297.292883 0.482769 BFGS: 45 00:25:30 -297.308855 0.498738 BFGS: 46 00:25:31 -297.326238 0.501695 BFGS: 47 00:25:32 -297.341920 0.463714 BFGS: 48 00:25:32 -297.357719 0.419247 BFGS: 49 00:25:33 -297.373452 0.361678 BFGS: 50 00:25:33 -297.389465 0.307273 BFGS: 51 00:25:34 -297.405587 0.255666 BFGS: 52 00:25:34 -297.422290 0.257176 BFGS: 53 00:25:35 -297.438918 0.255462 BFGS: 54 00:25:35 -297.458013 0.250580 BFGS: 55 00:25:36 -297.474871 0.243169 BFGS: 56 00:25:37 -297.492018 0.238773 BFGS: 57 00:25:37 -297.509029 0.259895 BFGS: 58 00:25:38 -297.526082 0.272037 BFGS: 59 00:25:38 -297.542806 0.282420 BFGS: 60 00:25:38 -297.557747 0.241515 BFGS: 61 00:25:39 -297.574170 0.299416 BFGS: 62 00:25:39 -297.588520 0.261348 BFGS: 63 00:25:40 -297.602527 0.268251 BFGS: 64 00:25:41 -297.615932 0.256754 BFGS: 65 00:25:41 -297.629967 0.217721 BFGS: 66 00:25:42 -297.641780 0.230508 BFGS: 67 00:25:42 -297.654236 0.143682 BFGS: 68 00:25:43 -297.663268 0.170186 BFGS: 69 00:25:43 -297.674120 0.133874 BFGS: 70 00:25:44 -297.683444 0.126677 BFGS: 71 00:25:44 -297.695388 0.153034 BFGS: 72 00:25:45 -297.707433 0.174998 BFGS: 73 00:25:46 -297.724022 0.206773 BFGS: 74 00:25:46 -297.743022 0.233490 BFGS: 75 00:25:47 -297.770208 0.292021 BFGS: 76 00:25:47 -297.795910 0.321636 BFGS: 77 00:25:48 -297.816602 0.410076 BFGS: 78 00:25:48 -297.837921 0.400681 BFGS: 79 00:25:49 -297.856259 0.366766 BFGS: 80 00:25:49 -297.873595 0.227835 BFGS: 81 00:25:50 -297.885285 0.188453 BFGS: 82 00:25:51 -297.896683 0.165661 BFGS: 83 00:25:51 -297.913958 0.167390 BFGS: 84 00:25:52 -297.924369 0.170029 BFGS: 85 00:25:52 -297.940950 0.161826 BFGS: 86 00:25:53 -297.948635 0.162645 BFGS: 87 00:25:53 -297.959296 0.192275 BFGS: 88 00:25:54 -297.969409 0.215772 BFGS: 89 00:25:55 -297.979937 0.242289 BFGS: 90 00:25:55 -297.990011 0.260829 BFGS: 91 00:25:56 -298.003558 0.280542 BFGS: 92 00:25:56 -298.013650 0.294569 BFGS: 93 00:25:57 -298.023832 0.308339 BFGS: 94 00:25:57 -298.033789 0.322331 BFGS: 95 00:25:57 -298.043896 0.337196 BFGS: 96 00:25:58 -298.052028 0.345230 BFGS: 97 00:25:59 -298.065242 0.356391 BFGS: 98 00:25:59 -298.075044 0.355085 BFGS: 99 00:25:59 -298.085206 0.363083 BFGS: 100 00:26:00 -298.094968 0.357169 BFGS: 101 00:26:01 -298.104890 0.359662 BFGS: 102 00:26:02 -298.115677 0.349389 BFGS: 103 00:26:02 -298.125527 0.345793 BFGS: 104 00:26:03 -298.135425 0.333134 BFGS: 105 00:26:03 -298.145205 0.324297 BFGS: 106 00:26:04 -298.154765 0.308022 BFGS: 107 00:26:05 -298.163655 0.295165 BFGS: 108 00:26:05 -298.172949 0.274639 BFGS: 109 00:26:06 -298.182599 0.258218 BFGS: 110 00:26:07 -298.191680 0.236611 BFGS: 111 00:26:07 -298.201257 0.213204 BFGS: 112 00:26:08 -298.210065 0.192260 BFGS: 113 00:26:08 -298.219442 0.162404 BFGS: 114 00:26:09 -298.228095 0.140844 BFGS: 115 00:26:10 -298.237280 0.131687 BFGS: 116 00:26:10 -298.245777 0.321976 BFGS: 117 00:26:11 -298.258038 0.228221 BFGS: 118 00:26:11 -298.268166 0.199279 BFGS: 119 00:26:12 -298.282520 0.236642 BFGS: 120 00:26:13 -298.284234 0.330146 BFGS: 121 00:26:13 -298.293388 0.275359 BFGS: 122 00:26:14 -298.306586 0.405135 BFGS: 123 00:26:14 -298.321721 0.238704 BFGS: 124 00:26:15 -298.340203 0.303670 BFGS: 125 00:26:16 -298.354866 0.181463 BFGS: 126 00:26:17 -298.369456 0.312302 BFGS: 127 00:26:18 -298.381982 0.326245 BFGS: 128 00:26:18 -298.393259 0.307419 BFGS: 129 00:26:19 -298.405302 0.286601 BFGS: 130 00:26:20 -298.414199 0.289760 BFGS: 131 00:26:20 -298.424565 0.290480 BFGS: 132 00:26:21 -298.432515 0.288790 BFGS: 133 00:26:22 -298.440360 0.280786 BFGS: 134 00:26:22 -298.448618 0.271152 BFGS: 135 00:26:23 -298.461337 0.480850 BFGS: 136 00:26:23 -298.469979 0.473180 BFGS: 137 00:26:24 -298.479148 0.454002 BFGS: 138 00:26:25 -298.489297 0.436484 BFGS: 139 00:26:25 -298.496939 0.419542 BFGS: 140 00:26:26 -298.504177 0.396221 BFGS: 141 00:26:27 -298.511384 0.375250 BFGS: 142 00:26:28 -298.518539 0.353315 BFGS: 143 00:26:28 -298.525634 0.331908 BFGS: 144 00:26:29 -298.532658 0.310482 BFGS: 145 00:26:29 -298.534597 0.176914 BFGS: 146 00:26:30 -298.546310 0.272425 BFGS: 147 00:26:31 -298.552700 0.251048 BFGS: 148 00:26:32 -298.553607 0.170774 BFGS: 149 00:26:32 -298.564911 0.217300 BFGS: 150 00:26:33 -298.565470 0.166403 BFGS: 151 00:26:33 -298.576512 0.184254 BFGS: 152 00:26:34 -298.576761 0.168084 BFGS: 153 00:26:35 -298.583875 0.171538 BFGS: 154 00:26:35 -298.594322 0.158952 BFGS: 155 00:26:36 -298.595174 0.186881 BFGS: 156 00:26:37 -298.597712 0.181129 BFGS: 157 00:26:38 -298.607042 0.164255 BFGS: 158 00:26:38 -298.606441 0.169540 BFGS: 159 00:26:39 -298.611084 0.156482 BFGS: 160 00:26:40 -298.624485 0.160136 BFGS: 161 00:26:41 -298.624909 0.125573 BFGS: 162 00:26:42 -298.632612 0.298910 BFGS: 163 00:26:43 -298.632932 0.149456 BFGS: 164 00:26:44 -298.641730 0.279953 BFGS: 165 00:26:44 -298.640272 0.124655 BFGS: 166 00:26:45 -298.640502 0.098632 BFGS: 167 00:26:46 -298.642514 0.078334 BFGS: 168 00:26:47 -298.649935 0.328927 BFGS: 169 00:26:48 -298.653740 0.363323 BFGS: 170 00:26:48 -298.657053 0.344110 BFGS: 171 00:26:49 -298.660221 0.323972 BFGS: 172 00:26:49 -298.663447 0.290160 BFGS: 173 00:26:50 -298.667013 0.264273 BFGS: 174 00:26:51 -298.670478 0.242434 BFGS: 175 00:26:52 -298.674183 0.217669 BFGS: 176 00:26:53 -298.679681 0.180233 BFGS: 177 00:26:54 -298.679033 0.214995 BFGS: 178 00:26:54 -298.679104 0.175906 BFGS: 179 00:26:56 -298.680199 0.180378 BFGS: 180 00:26:56 -298.682333 0.093878 BFGS: 181 00:26:57 -298.683413 0.133575 BFGS: 182 00:26:58 -298.686035 0.117495 BFGS: 183 00:26:59 -298.687924 0.197224 BFGS: 184 00:26:59 -298.691579 0.227347 BFGS: 185 00:27:00 -298.698299 0.094547 BFGS: 186 00:27:01 -298.700294 0.089015 BFGS: 187 00:27:03 -298.695900 0.171115 BFGS: 188 00:27:03 -298.695614 0.138353 BFGS: 189 00:27:05 -298.698960 0.118707 BFGS: 190 00:27:06 -298.699666 0.107869 BFGS: 191 00:27:08 -298.700461 0.084002 BFGS: 192 00:27:08 -298.706655 0.179034 BFGS: 193 00:27:09 -298.707175 0.168429 BFGS: 194 00:27:10 -298.709687 0.176771 BFGS: 195 00:27:11 -298.709360 0.173482 BFGS: 196 00:27:11 -298.711080 0.162790 BFGS: 197 00:27:12 -298.710261 0.153615 BFGS: 198 00:27:13 -298.711984 0.150953 BFGS: 199 00:27:13 -298.714337 0.175009 BFGS: 200 00:27:14 -298.717156 0.203782 BFGS: 201 00:27:14 -298.719506 0.208727 BFGS: 202 00:27:15 -298.715862 0.168373 BFGS: 203 00:27:16 -298.717601 0.134911 BFGS: 204 00:27:17 -298.720583 0.096431 BFGS: 205 00:27:18 -298.722080 0.058534 BFGS: 206 00:27:19 -298.723384 0.058124 BFGS: 207 00:27:20 -298.724727 0.083563 BFGS: 208 00:27:21 -298.726259 0.114304 BFGS: 209 00:27:21 -298.728551 0.135372 BFGS: 210 00:27:22 -298.731125 0.137410 BFGS: 211 00:27:22 -298.734066 0.123505 BFGS: 212 00:27:23 -298.736225 0.107800 BFGS: 213 00:27:24 -298.743822 0.142401 BFGS: 214 00:27:24 -298.743400 0.153832 BFGS: 215 00:27:25 -298.745359 0.182752 BFGS: 216 00:27:26 -298.747850 0.159161 BFGS: 217 00:27:26 -298.748318 0.297274 BFGS: 218 00:27:27 -298.742001 0.113598 BFGS: 219 00:27:27 -298.744421 0.086124 BFGS: 220 00:27:28 -298.745270 0.057087 BFGS: 221 00:27:28 -298.744460 0.066159 BFGS: 222 00:27:29 -298.744946 0.099209 BFGS: 223 00:27:30 -298.747132 0.102382 BFGS: 224 00:27:31 -298.747694 0.080450 BFGS: 225 00:27:32 -298.748738 0.071099 BFGS: 226 00:27:32 -298.749685 0.059491 BFGS: 227 00:27:33 -298.750816 0.056281 BFGS: 228 00:27:34 -298.750784 0.060878 BFGS: 229 00:27:35 -298.753785 0.073187 BFGS: 230 00:27:36 -298.753791 0.075797 BFGS: 231 00:27:37 -298.755928 0.084038 BFGS: 232 00:27:37 -298.758196 0.096916 BFGS: 233 00:27:39 -298.760320 0.109260 BFGS: 234 00:27:39 -298.762719 0.119032 BFGS: 235 00:27:40 -298.765718 0.127818 BFGS: 236 00:27:41 -298.768100 0.134477 BFGS: 237 00:27:41 -298.770437 0.139629 BFGS: 238 00:27:42 -298.772706 0.143363 BFGS: 239 00:27:44 -298.773521 0.145641 BFGS: 240 00:27:45 -298.775632 0.145781 BFGS: 241 00:27:46 -298.777613 0.146003 BFGS: 242 00:27:47 -298.779440 0.145169 BFGS: 243 00:27:47 -298.781089 0.144274 BFGS: 244 00:27:48 -298.782574 0.140463 BFGS: 245 00:27:50 -298.783874 0.136890 BFGS: 246 00:27:50 -298.785073 0.133791 BFGS: 247 00:27:51 -298.786629 0.129091 BFGS: 248 00:27:53 -298.787614 0.124242 BFGS: 249 00:27:55 -298.788550 0.124004 BFGS: 250 00:27:56 -298.789445 0.118607 BFGS: 251 00:27:57 -298.790363 0.118447 BFGS: 252 00:27:58 -298.791345 0.108314 BFGS: 253 00:27:58 -298.792526 0.106633 BFGS: 254 00:27:59 -298.795362 0.075591 BFGS: 255 00:28:00 -298.796000 0.075393 BFGS: 256 00:28:02 -298.797142 0.076401 BFGS: 257 00:28:03 -298.797368 0.073546 BFGS: 258 00:28:03 -298.797921 0.072549 BFGS: 259 00:28:04 -298.798159 0.078532 BFGS: 260 00:28:04 -298.798429 0.087252 BFGS: 261 00:28:05 -298.797003 0.097345 BFGS: 262 00:28:06 -298.802800 0.082529 BFGS: 263 00:28:07 -298.803272 0.108495 BFGS: 264 00:28:07 -298.805507 0.076567 BFGS: 265 00:28:08 -298.803565 0.099164 BFGS: 266 00:28:09 -298.803827 0.046384 BFGS: 267 00:28:09 -298.804186 0.046503 BFGS: 268 00:28:10 -298.807032 0.041132 BFGS: 269 00:28:11 -298.807655 0.048337 BFGS: 270 00:28:12 -298.813772 0.217480 BFGS: 271 00:28:13 -298.814756 0.119031 BFGS: 272 00:28:14 -298.809027 0.143753 BFGS: 273 00:28:14 -298.809433 0.106644 BFGS: 274 00:28:15 -298.815101 0.338730 BFGS: 275 00:28:16 -298.815935 0.204574 BFGS: 276 00:28:16 -298.816293 0.172927 BFGS: 277 00:28:17 -298.810128 0.110250 BFGS: 278 00:28:18 -298.810658 0.086160 BFGS: 279 00:28:18 -298.814355 0.393379 BFGS: 280 00:28:19 -298.816140 0.275793 BFGS: 281 00:28:20 -298.810309 0.076316 BFGS: 282 00:28:20 -298.816967 0.197924 BFGS: 283 00:28:21 -298.817130 0.196683 BFGS: 284 00:28:22 -298.811321 0.070058 BFGS: 285 00:28:22 -298.818149 0.214908 BFGS: 286 00:28:23 -298.818568 0.221450 BFGS: 287 00:28:23 -298.819474 0.241523 BFGS: 288 00:28:24 -298.820094 0.251260 BFGS: 289 00:28:25 -298.820449 0.234374 BFGS: 290 00:28:25 -298.820830 0.202943 BFGS: 291 00:28:26 -298.821037 0.175876 BFGS: 292 00:28:27 -298.821300 0.159199 BFGS: 293 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-298.850601 0.207431 BFGS: 8732 01:29:35 -298.841947 0.124320 BFGS: 8733 01:29:35 -298.843729 0.116041 BFGS: 8734 01:29:36 -298.848335 0.225181 BFGS: 8735 01:29:36 -298.852826 0.141516 BFGS: 8736 01:29:36 -298.840535 0.128494 BFGS: 8737 01:29:37 -298.842897 0.118496 BFGS: 8738 01:29:37 -298.850019 0.214954 BFGS: 8739 01:29:37 -298.844526 0.112763 BFGS: 8740 01:29:38 -298.852507 0.143803 BFGS: 8741 01:29:38 -298.846993 0.111278 BFGS: 8742 01:29:39 -298.847229 0.110318 BFGS: 8743 01:29:39 -298.845437 0.240441 BFGS: 8744 01:29:39 -298.850558 0.207142 BFGS: 8745 01:29:40 -298.842062 0.122766 BFGS: 8746 01:29:40 -298.843800 0.115353 BFGS: 8747 01:29:41 -298.848372 0.223705 BFGS: 8748 01:29:41 -298.852778 0.141775 BFGS: 8749 01:29:42 -298.840671 0.126789 BFGS: 8750 01:29:42 -298.842973 0.117713 BFGS: 8751 01:29:42 -298.850047 0.213920 BFGS: 8752 01:29:43 -298.844565 0.112594 BFGS: 8753 01:29:43 -298.852481 0.143760 BFGS: 8754 01:29:43 -298.847023 0.111241 BFGS: 8755 01:29:43 -298.852872 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-298.852777 0.141782 BFGS: 8805 01:30:01 -298.840678 0.126779 BFGS: 8806 01:30:01 -298.842976 0.117710 BFGS: 8807 01:30:02 -298.850053 0.213898 BFGS: 8808 01:30:02 -298.844566 0.112589 BFGS: 8809 01:30:02 -298.852481 0.143763 BFGS: 8810 01:30:02 -298.847023 0.111236 BFGS: 8811 01:30:03 -298.852871 0.141297 BFGS: 8812 01:30:03 -298.847126 0.110741 BFGS: 8813 01:30:03 -298.847183 0.110461 BFGS: 8814 01:30:03 -298.845389 0.242803 BFGS: 8815 01:30:03 -298.850605 0.207402 BFGS: 8816 01:30:03 -298.841958 0.124286 BFGS: 8817 01:30:04 -298.843734 0.116027 BFGS: 8818 01:30:04 -298.848350 0.225104 BFGS: 8819 01:30:04 -298.852825 0.141530 BFGS: 8820 01:30:04 -298.840549 0.128470 BFGS: 8821 01:30:04 -298.842904 0.118486 BFGS: 8822 01:30:04 -298.850028 0.214914 BFGS: 8823 01:30:04 -298.844529 0.112757 BFGS: 8824 01:30:04 -298.852507 0.143808 BFGS: 8825 01:30:05 -298.846994 0.111270 BFGS: 8826 01:30:05 -298.847230 0.110313 BFGS: 8827 01:30:06 -298.845457 0.240323 BFGS: 8828 01:30:06 -298.850561 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0.111229 BFGS: 9851 01:40:44 -298.847230 0.110288 BFGS: 9852 01:40:45 -298.845481 0.240151 BFGS: 9853 01:40:45 -298.850567 0.207118 BFGS: 9854 01:40:46 -298.842078 0.122720 BFGS: 9855 01:40:46 -298.843807 0.115357 BFGS: 9856 01:40:46 -298.848402 0.223719 BFGS: 9857 01:40:47 -298.852777 0.141831 BFGS: 9858 01:40:48 -298.840692 0.126871 BFGS: 9859 01:40:49 -298.842982 0.117781 BFGS: 9860 01:40:50 -298.850066 0.214021 BFGS: 9861 01:40:50 -298.844568 0.112582 BFGS: 9862 01:40:51 -298.852482 0.143824 BFGS: 9863 01:40:52 -298.847024 0.111185 BFGS: 9864 01:40:53 -298.852872 0.141333 BFGS: 9865 01:40:54 -298.847126 0.110716 BFGS: 9866 01:40:54 -298.847183 0.110443 BFGS: 9867 01:40:55 -298.845428 0.242391 BFGS: 9868 01:40:56 -298.850613 0.207338 BFGS: 9869 01:40:56 -298.841971 0.124156 BFGS: 9870 01:40:57 -298.843740 0.116002 BFGS: 9871 01:40:57 -298.848377 0.225027 BFGS: 9872 01:41:00 -298.852825 0.141566 BFGS: 9873 01:41:01 -298.840565 0.128458 BFGS: 9874 01:41:03 -298.842911 0.118519 BFGS: 9875 01:41:04 -298.850044 0.214950 BFGS: 9876 01:41:05 -298.844530 0.112752 BFGS: 9877 01:41:06 -298.852509 0.143845 BFGS: 9878 01:41:07 -298.846995 0.111228 BFGS: 9879 01:41:07 -298.847230 0.110288 BFGS: 9880 01:41:08 -298.845483 0.240141 BFGS: 9881 01:41:08 -298.850567 0.207117 BFGS: 9882 01:41:09 -298.842079 0.122720 BFGS: 9883 01:41:10 -298.843807 0.115357 BFGS: 9884 01:41:10 -298.848403 0.223718 BFGS: 9885 01:41:11 -298.852777 0.141832 BFGS: 9886 01:41:11 -298.840692 0.126874 BFGS: 9887 01:41:12 -298.842982 0.117783 BFGS: 9888 01:41:12 -298.850066 0.214022 BFGS: 9889 01:41:14 -298.844568 0.112582 BFGS: 9890 01:41:15 -298.852482 0.143825 BFGS: 9891 01:41:15 -298.847024 0.111184 BFGS: 9892 01:41:17 -298.852872 0.141334 BFGS: 9893 01:41:17 -298.847126 0.110714 BFGS: 9894 01:41:18 -298.847183 0.110443 BFGS: 9895 01:41:18 -298.845431 0.242381 BFGS: 9896 01:41:19 -298.850614 0.207335 BFGS: 9897 01:41:20 -298.841972 0.124155 BFGS: 9898 01:41:20 -298.843740 0.116001 BFGS: 9899 01:41:21 -298.848378 0.225024 BFGS: 9900 01:41:22 -298.852825 0.141567 BFGS: 9901 01:41:23 -298.840567 0.128459 BFGS: 9902 01:41:24 -298.842911 0.118520 BFGS: 9903 01:41:24 -298.850045 0.214950 BFGS: 9904 01:41:25 -298.844530 0.112751 BFGS: 9905 01:41:25 -298.852509 0.143847 BFGS: 9906 01:41:25 -298.846995 0.111227 BFGS: 9907 01:41:26 -298.847230 0.110287 BFGS: 9908 01:41:26 -298.845485 0.240134 BFGS: 9909 01:41:26 -298.850567 0.207115 BFGS: 9910 01:41:27 -298.842079 0.122720 BFGS: 9911 01:41:28 -298.843807 0.115356 BFGS: 9912 01:41:28 -298.848405 0.223712 BFGS: 9913 01:41:29 -298.852778 0.141833 BFGS: 9914 01:41:29 -298.840693 0.126877 BFGS: 9915 01:41:30 -298.842983 0.117785 BFGS: 9916 01:41:30 -298.850067 0.214021 BFGS: 9917 01:41:31 -298.844568 0.112582 BFGS: 9918 01:41:31 -298.852483 0.143826 BFGS: 9919 01:41:31 -298.847024 0.111182 BFGS: 9920 01:41:32 -298.852872 0.141334 BFGS: 9921 01:41:33 -298.847126 0.110714 BFGS: 9922 01:41:33 -298.847183 0.110442 BFGS: 9923 01:41:33 -298.845433 0.242361 BFGS: 9924 01:41:34 -298.850615 0.207327 BFGS: 9925 01:41:34 -298.841972 0.124144 BFGS: 9926 01:41:34 -298.843740 0.115997 BFGS: 9927 01:41:35 -298.848381 0.224994 BFGS: 9928 01:41:35 -298.852825 0.141564 BFGS: 9929 01:41:36 -298.840567 0.128456 BFGS: 9930 01:41:38 -298.842911 0.118520 BFGS: 9931 01:41:40 -298.850047 0.214939 BFGS: 9932 01:41:43 -298.844530 0.112751 BFGS: 9933 01:41:44 -298.852510 0.143844 BFGS: 9934 01:41:45 -298.846994 0.111226 BFGS: 9935 01:41:46 -298.847229 0.110287 BFGS: 9936 01:41:48 -298.845487 0.240116 BFGS: 9937 01:41:51 -298.850568 0.207112 BFGS: 9938 01:41:53 -298.842080 0.122719 BFGS: 9939 01:41:55 -298.843807 0.115357 BFGS: 9940 01:41:57 -298.848406 0.223712 BFGS: 9941 01:41:59 -298.852778 0.141833 BFGS: 9942 01:41:59 -298.840694 0.126880 BFGS: 9943 01:42:01 -298.842983 0.117787 BFGS: 9944 01:42:02 -298.850068 0.214022 BFGS: 9945 01:42:02 -298.844568 0.112581 BFGS: 9946 01:42:03 -298.852483 0.143827 BFGS: 9947 01:42:03 -298.847024 0.111181 BFGS: 9948 01:42:03 -298.852872 0.141335 BFGS: 9949 01:42:04 -298.847126 0.110713 BFGS: 9950 01:42:05 -298.847183 0.110442 BFGS: 9951 01:42:06 -298.845434 0.242339 BFGS: 9952 01:42:06 -298.850615 0.207329 BFGS: 9953 01:42:07 -298.841973 0.124146 BFGS: 9954 01:42:08 -298.843741 0.115999 BFGS: 9955 01:42:10 -298.848381 0.225010 BFGS: 9956 01:42:11 -298.852825 0.141569 BFGS: 9957 01:42:12 -298.840568 0.128458 BFGS: 9958 01:42:14 -298.842912 0.118521 BFGS: 9959 01:42:15 -298.850047 0.214946 BFGS: 9960 01:42:15 -298.844531 0.112750 BFGS: 9961 01:42:16 -298.852509 0.143848 BFGS: 9962 01:42:17 -298.846995 0.111224 BFGS: 9963 01:42:18 -298.847230 0.110285 BFGS: 9964 01:42:18 -298.845488 0.240111 BFGS: 9965 01:42:19 -298.850568 0.207113 BFGS: 9966 01:42:19 -298.842080 0.122716 BFGS: 9967 01:42:20 -298.843808 0.115356 BFGS: 9968 01:42:20 -298.848407 0.223708 BFGS: 9969 01:42:21 -298.852778 0.141835 BFGS: 9970 01:42:23 -298.840694 0.126882 BFGS: 9971 01:42:24 -298.842983 0.117788 BFGS: 9972 01:42:25 -298.850069 0.214023 BFGS: 9973 01:42:26 -298.844568 0.112581 BFGS: 9974 01:42:26 -298.852483 0.143829 BFGS: 9975 01:42:27 -298.847024 0.111179 BFGS: 9976 01:42:28 -298.852872 0.141336 BFGS: 9977 01:42:29 -298.847126 0.110712 BFGS: 9978 01:42:30 -298.847183 0.110441 BFGS: 9979 01:42:34 -298.845437 0.242326 BFGS: 9980 01:42:37 -298.850615 0.207326 BFGS: 9981 01:42:38 -298.841974 0.124143 BFGS: 9982 01:42:40 -298.843741 0.115998 BFGS: 9983 01:42:41 -298.848382 0.225005 BFGS: 9984 01:42:42 -298.852825 0.141570 BFGS: 9985 01:42:44 -298.840569 0.128458 BFGS: 9986 01:42:44 -298.842912 0.118522 BFGS: 9987 01:42:45 -298.850048 0.214945 BFGS: 9988 01:42:47 -298.844531 0.112750 BFGS: 9989 01:42:47 -298.852509 0.143849 BFGS: 9990 01:42:48 -298.846995 0.111223 BFGS: 9991 01:42:49 -298.847230 0.110284 BFGS: 9992 01:42:50 -298.845489 0.240102 BFGS: 9993 01:42:51 -298.850569 0.207113 BFGS: 9994 01:42:52 -298.842081 0.122717 BFGS: 9995 01:42:53 -298.843808 0.115357 BFGS: 9996 01:42:54 -298.848408 0.223713 BFGS: 9997 01:42:56 -298.852778 0.141838 BFGS: 9998 01:42:56 -298.840695 0.126885 BFGS: 9999 01:42:57 -298.842984 0.117790 BFGS: 10000 01:42:59 -298.850069 0.214027 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.20240085599364802 eV/Angstrom Maximum stress component: 0.003335566187554574 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', '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'] basis = [[0.1380348 0.07277622 0.51784193] [0.3619652 0.92722378 0.01784193] [0.8619652 0.57277622 0.98215807] [0.6380348 0.42722378 0.48215807] [0.46860955 0.01812942 0.59975695] [0.03139045 0.98187058 0.09975695] [0.53139045 0.51812942 0.90024305] [0.96860955 0.48187058 0.40024305] [0.62054373 0.83635503 0.27186489] [0.87945627 0.16364497 0.77186489] [0.37945627 0.33635503 0.22813511] [0.12054373 0.66364497 0.72813511] [0.6786484 0.89255911 0.48781129] [0.8213516 0.10744089 0.98781129] [0.3213516 0.39255911 0.01218871] [0.1786484 0.60744089 0.51218871] [0.27956629 0.1605701 0.71429937] [0.22043371 0.8394299 0.21429937] [0.72043371 0.6605701 0.78570063] [0.77956629 0.3394299 0.28570063] [0.55845405 0.1106875 0.77459256] [0.94154595 0.8893125 0.27459256] [0.44154595 0.6106875 0.72540744] [0.05845405 0.3893125 0.22540744] [0.73250923 0.91298989 0.65418966] [0.76749077 0.08701011 0.15418966] [0.26749077 0.41298989 0.84581034] [0.23250923 0.58701011 0.34581034] [0.40777684 0.9108429 0.41827885] [0.09222316 0.0891571 0.91827885] [0.59222316 0.4108429 0.08172115] [0.90777684 0.5891571 0.58172115] [0.1181496 0.23023961 0.56044264] [0.3818504 0.76976039 0.06044264] [0.8818504 0.73023961 0.93955736] [0.6181496 0.26976039 0.43955736] [0.05181714 0.95792194 0.56912273] [0.44818286 0.04207806 0.06912273] [0.94818286 0.45792194 0.93087727] [0.55181714 0.54207806 0.43087727] [0.07011479 0.07896421 0.43083695] [0.42988521 0.92103579 0.93083695] [0.92988521 0.57896421 0.06916305] [0.57011479 0.42103579 0.56916305] [0.63689374 0.79483856 0.17877786] [0.86310626 0.20516144 0.67877786] [0.36310626 0.29483856 0.32122214] [0.13689374 0.70516144 0.82122214] [0.34418245 0.00759529 0.51085611] [0.15581755 0.99240471 0.01085611] [0.65581755 0.50759529 0.98914389] [0.84418245 0.49240471 0.48914389] [0.65243029 0.94006872 0.57977382] [0.84756971 0.05993128 0.07977382] [0.34756971 0.44006872 0.92022618] [0.15243029 0.55993128 0.42022618] [0.42261566 0.10234496 0.70418188] [0.07738434 0.89765504 0.20418188] [0.57738434 0.60234496 0.79581812] [0.92261566 0.39765504 0.29581812] [0.43306871 0.83521478 0.29306893] [0.06693129 0.16478522 0.79306893] [0.56693129 0.33521478 0.20693107] [0.93306871 0.66478522 0.70693107] [0.75306551 0.88656908 0.34936198] [0.74693449 0.11343092 0.84936198] [0.24693449 0.38656908 0.15063802] [0.25306551 0.61343092 0.65063802]] cellpar = Cell([6.948114151664016, 6.2093927552840285, 11.431297007941957]) forces = [[ 6.62940939e-03 -1.08479111e-03 2.64327662e-03] [-6.62940939e-03 1.08479111e-03 2.64327662e-03] [-6.62940939e-03 -1.08479111e-03 -2.64327662e-03] [ 6.62940939e-03 1.08479111e-03 -2.64327662e-03] [ 9.17935949e-02 1.12085412e-01 -2.67765885e-02] [-9.17935949e-02 -1.12085412e-01 -2.67765885e-02] [-9.17935949e-02 1.12085412e-01 2.67765885e-02] [ 9.17935949e-02 -1.12085412e-01 2.67765885e-02] [-2.27573503e-03 -4.21427491e-04 -1.53407357e-03] [ 2.27573503e-03 4.21427491e-04 -1.53407357e-03] [ 2.27573503e-03 -4.21427491e-04 1.53407357e-03] [-2.27573503e-03 4.21427491e-04 1.53407357e-03] [-5.63892115e-03 3.06945506e-03 4.93329081e-03] [ 5.63892115e-03 -3.06945506e-03 4.93329081e-03] [ 5.63892115e-03 3.06945506e-03 -4.93329081e-03] [-5.63892115e-03 -3.06945506e-03 -4.93329081e-03] [ 1.02472249e-02 -7.37162319e-03 -9.27972363e-03] [-1.02472249e-02 7.37162319e-03 -9.27972363e-03] [-1.02472249e-02 -7.37162319e-03 9.27972363e-03] [ 1.02472249e-02 7.37162319e-03 9.27972363e-03] [-3.54556581e-04 -1.48720075e-04 -1.23862333e-03] [ 3.54556581e-04 1.48720075e-04 -1.23862333e-03] [ 3.54556581e-04 -1.48720075e-04 1.23862333e-03] [-3.54556581e-04 1.48720075e-04 1.23862333e-03] [-1.71167723e-02 5.99052301e-03 -5.92394770e-03] [ 1.71167723e-02 -5.99052301e-03 -5.92394770e-03] [ 1.71167723e-02 5.99052301e-03 5.92394770e-03] [-1.71167723e-02 -5.99052301e-03 5.92394770e-03] [-3.06202087e-04 1.63566044e-03 -2.50022944e-05] [ 3.06202087e-04 -1.63566044e-03 -2.50022944e-05] [ 3.06202087e-04 1.63566044e-03 2.50022944e-05] [-3.06202087e-04 -1.63566044e-03 2.50022944e-05] [ 2.44225128e-05 -1.45964867e-04 -8.24862675e-05] [-2.44225128e-05 1.45964867e-04 -8.24862675e-05] [-2.44225128e-05 -1.45964867e-04 8.24862675e-05] [ 2.44225128e-05 1.45964867e-04 8.24862675e-05] [ 8.35376217e-05 7.95294452e-05 -8.89605769e-05] [-8.35376217e-05 -7.95294452e-05 -8.89605769e-05] [-8.35376217e-05 7.95294452e-05 8.89605769e-05] [ 8.35376217e-05 -7.95294452e-05 8.89605769e-05] [ 1.71700701e-05 -1.03992026e-06 8.92506079e-05] [-1.71700701e-05 1.03992026e-06 8.92506079e-05] [-1.71700701e-05 -1.03992026e-06 -8.92506079e-05] [ 1.71700701e-05 1.03992026e-06 -8.92506079e-05] [-2.27343990e-04 -2.58733310e-04 7.90577122e-05] [ 2.27343990e-04 2.58733310e-04 7.90577122e-05] [ 2.27343990e-04 -2.58733310e-04 -7.90577122e-05] [-2.27343990e-04 2.58733310e-04 -7.90577122e-05] [ 1.37557936e-01 1.00731544e-02 1.61174326e-01] [-1.37557936e-01 -1.00731544e-02 1.61174326e-01] [-1.37557936e-01 1.00731544e-02 -1.61174326e-01] [ 1.37557936e-01 -1.00731544e-02 -1.61174326e-01] [-2.02400856e-01 7.69991546e-02 3.58089340e-02] [ 2.02400856e-01 -7.69991546e-02 3.58089340e-02] [ 2.02400856e-01 7.69991546e-02 -3.58089340e-02] [-2.02400856e-01 -7.69991546e-02 -3.58089340e-02] [ 5.07214270e-02 -8.32284691e-02 -1.88475655e-01] [-5.07214270e-02 8.32284691e-02 -1.88475655e-01] [-5.07214270e-02 -8.32284691e-02 1.88475655e-01] [ 5.07214270e-02 8.32284691e-02 1.88475655e-01] [ 6.32677112e-04 -6.16053907e-05 -3.01218063e-04] [-6.32677112e-04 6.16053907e-05 -3.01218063e-04] [-6.32677112e-04 -6.16053907e-05 3.01218063e-04] [ 6.32677112e-04 6.16053907e-05 3.01218063e-04] [-6.85856802e-02 1.18302533e-01 -2.54591157e-02] [ 6.85856802e-02 -1.18302533e-01 -2.54591157e-02] [ 6.85856802e-02 1.18302533e-01 2.54591157e-02] [-6.85856802e-02 -1.18302533e-01 2.54591157e-02]] stress = [ 0.00289455 -0.00166267 0.00333557 0. 0. 0. ] energy per atom = -4.347991670009818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0