element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B2C2D_oP28_62_2c_2c_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.498', '0.69088021', '0.84652859', '0.23824088', '0.40103041', '0.12707497', '0.55921041', '0.42311463', '0.58621989', '0.47690476', '0.34984254', '0.38922867', '0.44908152', '0.029477738', '0.67275155', '0.18283483', '0.24090239'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.23824088 0.25 0.40103041] [0.12707497 0.25 0.55921041] [0.42311463 0.25 0.58621989] [0.47690476 0.25 0.34984254] [0.38922867 0.25 0.44908152] [0.02947774 0.25 0.67275155] [0.18283483 0.25 0.24090239]] spacegroup = 62 cell = [[8.498, 0, 0], [0, 5.8711, 0], [0, 0, 7.1938]] ========================================= Step Time Energy fmax BFGS: 0 13:22:16 -134.360441 27.8992 BFGS: 1 13:22:16 -141.721064 15.7651 BFGS: 2 13:22:17 -140.086296 15.8725 BFGS: 3 13:22:17 -142.789558 7.0498 BFGS: 4 13:22:18 -143.994675 5.4209 BFGS: 5 13:22:18 -144.505565 4.0008 BFGS: 6 13:22:18 -144.091468 9.5533 BFGS: 7 13:22:18 -144.962632 5.0362 BFGS: 8 13:22:18 -144.891646 7.0022 BFGS: 9 13:22:18 -145.597008 5.6320 BFGS: 10 13:22:19 -145.735529 5.3306 BFGS: 11 13:22:19 -146.175631 3.8945 BFGS: 12 13:22:19 -146.511248 4.5669 BFGS: 13 13:22:20 -146.661275 2.9213 BFGS: 14 13:22:20 -146.600756 5.0179 BFGS: 15 13:22:20 -146.839257 0.4964 BFGS: 16 13:22:21 -146.878942 0.5172 BFGS: 17 13:22:21 -146.961482 0.9146 BFGS: 18 13:22:21 -147.008612 0.4386 BFGS: 19 13:22:22 -147.033571 0.2870 BFGS: 20 13:22:22 -147.058135 0.4071 BFGS: 21 13:22:23 -147.066854 0.2696 BFGS: 22 13:22:23 -147.072303 0.2722 BFGS: 23 13:22:23 -147.083490 0.4047 BFGS: 24 13:22:24 -147.095191 0.4696 BFGS: 25 13:22:24 -147.112822 0.6641 BFGS: 26 13:22:24 -147.125491 0.7272 BFGS: 27 13:22:25 -147.142979 0.8403 BFGS: 28 13:22:25 -147.160913 0.9121 BFGS: 29 13:22:25 -147.178856 0.9369 BFGS: 30 13:22:25 -147.196730 0.9308 BFGS: 31 13:22:26 -147.213826 0.9039 BFGS: 32 13:22:26 -147.230003 0.8636 BFGS: 33 13:22:27 -147.245762 0.8142 BFGS: 34 13:22:27 -147.260689 0.7604 BFGS: 35 13:22:27 -147.274589 0.7080 BFGS: 36 13:22:28 -147.287541 0.6132 BFGS: 37 13:22:28 -147.299632 0.5620 BFGS: 38 13:22:28 -147.316285 0.5007 BFGS: 39 13:22:28 -147.326799 0.4453 BFGS: 40 13:22:29 -147.336592 0.3880 BFGS: 41 13:22:29 -147.345759 0.3333 BFGS: 42 13:22:30 -147.354370 0.2815 BFGS: 43 13:22:30 -147.362420 0.2332 BFGS: 44 13:22:30 -147.370074 0.1886 BFGS: 45 13:22:31 -147.377420 0.2020 BFGS: 46 13:22:31 -147.384539 0.2187 BFGS: 47 13:22:31 -147.391434 0.2614 BFGS: 48 13:22:32 -147.403659 0.4725 BFGS: 49 13:22:32 -147.411657 0.7361 BFGS: 50 13:22:32 -147.420031 0.8519 BFGS: 51 13:22:33 -147.435112 0.7887 BFGS: 52 13:22:33 -147.450978 0.6722 BFGS: 53 13:22:34 -147.465670 0.3569 BFGS: 54 13:22:34 -147.475252 0.2358 BFGS: 55 13:22:34 -147.479694 0.2248 BFGS: 56 13:22:34 -147.483092 0.1732 BFGS: 57 13:22:35 -147.488287 0.1863 BFGS: 58 13:22:35 -147.490529 0.2609 BFGS: 59 13:22:35 -147.493235 0.1299 BFGS: 60 13:22:36 -147.494675 0.2588 BFGS: 61 13:22:36 -147.497501 0.2482 BFGS: 62 13:22:36 -147.500186 0.1634 BFGS: 63 13:22:37 -147.504641 0.2541 BFGS: 64 13:22:37 -147.506525 0.3131 BFGS: 65 13:22:37 -147.507957 0.1175 BFGS: 66 13:22:38 -147.508853 0.0829 BFGS: 67 13:22:38 -147.510076 0.2090 BFGS: 68 13:22:38 -147.499531 0.2164 BFGS: 69 13:22:39 -147.512070 0.1925 BFGS: 70 13:22:39 -147.513828 0.1141 BFGS: 71 13:22:39 -147.503225 0.1003 BFGS: 72 13:22:40 -147.504530 0.1536 BFGS: 73 13:22:40 -147.508027 0.2346 BFGS: 74 13:22:41 -147.523310 0.2343 BFGS: 75 13:22:41 -147.525715 0.2314 BFGS: 76 13:22:41 -147.527887 0.2164 BFGS: 77 13:22:42 -147.529760 0.1764 BFGS: 78 13:22:42 -147.531329 0.1426 BFGS: 79 13:22:42 -147.535335 0.1624 BFGS: 80 13:22:43 -147.536823 0.1806 BFGS: 81 13:22:43 -147.538880 0.1930 BFGS: 82 13:22:43 -147.541557 0.2019 BFGS: 83 13:22:44 -147.544740 0.2074 BFGS: 84 13:22:44 -147.548673 0.2370 BFGS: 85 13:22:44 -147.552572 0.2613 BFGS: 86 13:22:45 -147.556586 0.2778 BFGS: 87 13:22:45 -147.560709 0.2883 BFGS: 88 13:22:46 -147.564905 0.2936 BFGS: 89 13:22:46 -147.569143 0.2951 BFGS: 90 13:22:46 -147.573345 0.2936 BFGS: 91 13:22:47 -147.577543 0.2895 BFGS: 92 13:22:47 -147.592516 0.2826 BFGS: 93 13:22:48 -147.596208 0.2662 BFGS: 94 13:22:48 -147.599987 0.2585 BFGS: 95 13:22:48 -147.603736 0.2502 BFGS: 96 13:22:49 -147.607420 0.2419 BFGS: 97 13:22:49 -147.610991 0.2413 BFGS: 98 13:22:50 -147.614130 0.2236 BFGS: 99 13:22:50 -147.617482 0.2724 BFGS: 100 13:22:50 -147.625302 0.2730 BFGS: 101 13:22:51 -147.627955 0.2388 BFGS: 102 13:22:51 -147.630597 0.1992 BFGS: 103 13:22:51 -147.632984 0.2651 BFGS: 104 13:22:52 -147.634943 0.1906 BFGS: 105 13:22:52 -147.631754 0.3247 BFGS: 106 13:22:53 -147.636050 0.1843 BFGS: 107 13:22:53 -147.636118 0.2854 BFGS: 108 13:22:53 -147.634720 0.7072 BFGS: 109 13:22:53 -147.637017 0.1799 BFGS: 110 13:22:54 -147.637554 0.0580 BFGS: 111 13:22:54 -147.638711 0.2714 BFGS: 112 13:22:55 -147.639960 0.5290 BFGS: 113 13:22:55 -147.643093 0.5054 BFGS: 114 13:22:55 -147.648382 0.4595 BFGS: 115 13:22:56 -147.654024 0.3484 BFGS: 116 13:22:56 -147.659375 0.3322 BFGS: 117 13:22:57 -147.663482 0.2481 BFGS: 118 13:22:57 -147.667789 0.2124 BFGS: 119 13:22:57 -147.672027 0.1845 BFGS: 120 13:22:58 -147.676298 0.1697 BFGS: 121 13:22:58 -147.680414 0.1647 BFGS: 122 13:22:59 -147.684511 0.1671 BFGS: 123 13:22:59 -147.688586 0.1742 BFGS: 124 13:22:59 -147.692647 0.1837 BFGS: 125 13:23:00 -147.696693 0.1943 BFGS: 126 13:23:00 -147.700725 0.2050 BFGS: 127 13:23:01 -147.704740 0.2154 BFGS: 128 13:23:01 -147.708735 0.2251 BFGS: 129 13:23:01 -147.718209 0.2341 BFGS: 130 13:23:02 -147.722059 0.2291 BFGS: 131 13:23:02 -147.723941 0.3294 BFGS: 132 13:23:03 -147.729531 0.3357 BFGS: 133 13:23:03 -147.735291 0.3350 BFGS: 134 13:23:04 -147.740338 0.3122 BFGS: 135 13:23:04 -147.739529 0.3641 BFGS: 136 13:23:04 -147.742064 0.2204 BFGS: 137 13:23:05 -147.744072 0.2977 BFGS: 138 13:23:06 -147.745215 0.2242 BFGS: 139 13:23:06 -147.746340 0.0636 BFGS: 140 13:23:06 -147.746536 0.0650 BFGS: 141 13:23:07 -147.746433 0.0502 BFGS: 142 13:23:07 -147.746515 0.0516 BFGS: 143 13:23:08 -147.746890 0.0346 BFGS: 144 13:23:08 -147.747001 0.0393 BFGS: 145 13:23:09 -147.746575 0.1026 BFGS: 146 13:23:09 -147.747190 0.0888 BFGS: 147 13:23:09 -147.746220 0.0635 BFGS: 148 13:23:10 -147.747048 0.0526 BFGS: 149 13:23:10 -147.747571 0.0679 BFGS: 150 13:23:11 -147.747681 0.0363 BFGS: 151 13:23:11 -147.747865 0.0647 BFGS: 152 13:23:11 -147.747970 0.1014 BFGS: 153 13:23:12 -147.748023 0.0349 BFGS: 154 13:23:12 -147.748035 0.0269 BFGS: 155 13:23:13 -147.748043 0.0283 BFGS: 156 13:23:13 -147.748059 0.0325 BFGS: 157 13:23:13 -147.748096 0.0402 BFGS: 158 13:23:14 -147.747666 0.0939 BFGS: 159 13:23:14 -147.748137 0.0390 BFGS: 160 13:23:15 -147.748159 0.0358 BFGS: 161 13:23:15 -147.747973 0.0748 BFGS: 162 13:23:15 -147.748194 0.0794 BFGS: 163 13:23:16 -147.747542 0.0526 BFGS: 164 13:23:16 -147.747919 0.0349 BFGS: 165 13:23:17 -147.748223 0.0164 BFGS: 166 13:23:17 -147.748268 0.0125 BFGS: 167 13:23:17 -147.747928 0.0817 BFGS: 168 13:23:17 -147.748299 0.0134 BFGS: 169 13:23:17 -147.748307 0.0078 BFGS: 170 13:23:18 -147.748315 0.0041 BFGS: 171 13:23:18 -147.748307 0.0907 BFGS: 172 13:23:19 -147.748320 0.0064 BFGS: 173 13:23:19 -147.748322 0.0078 BFGS: 174 13:23:19 -147.748325 0.0112 BFGS: 175 13:23:20 -147.748328 0.0120 BFGS: 176 13:23:20 -147.748336 0.0119 BFGS: 177 13:23:20 -147.748347 0.0152 BFGS: 178 13:23:21 -147.748364 0.0324 BFGS: 179 13:23:21 -147.748361 0.0842 BFGS: 180 13:23:21 -147.748416 0.0777 BFGS: 181 13:23:22 -147.748468 0.0682 BFGS: 182 13:23:22 -147.748527 0.0535 BFGS: 183 13:23:23 -147.748681 0.0055 BFGS: 184 13:23:23 -147.748711 0.0067 BFGS: 185 13:23:23 -147.748724 0.0019 BFGS: 186 13:23:24 -147.748724 0.0010 BFGS: 187 13:23:24 -147.748723 0.0008 BFGS: 188 13:23:24 -147.748723 0.0005 BFGS: 189 13:23:25 -147.748723 0.0004 BFGS: 190 13:23:25 -147.748723 0.0003 BFGS: 191 13:23:25 -147.748723 0.0003 BFGS: 192 13:23:26 -147.748722 0.0003 BFGS: 193 13:23:26 -147.748722 0.0005 BFGS: 194 13:23:27 -147.748722 0.0006 BFGS: 195 13:23:27 -147.748721 0.0007 BFGS: 196 13:23:27 -147.748721 0.0005 BFGS: 197 13:23:28 -147.748722 0.0003 BFGS: 198 13:23:28 -147.748722 0.0001 BFGS: 199 13:23:28 -147.748722 0.0000 BFGS: 200 13:23:29 -147.748722 0.0000 BFGS: 201 13:23:29 -147.748722 0.0000 BFGS: 202 13:23:29 -147.748722 0.0000 BFGS: 203 13:23:30 -147.748722 0.0000 BFGS: 204 13:23:30 -147.748722 0.0000 BFGS: 205 13:23:30 -147.748722 0.0000 BFGS: 206 13:23:31 -147.748722 0.0000 BFGS: 207 13:23:31 -147.748722 0.0000 Minimization converged after 207 steps. Maximum force component: 4.307698921012211e-09 eV/Angstrom Maximum stress component: 3.692950240871571e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.24699097 0.25 0.3813477 ] [0.25300903 0.75 0.8813477 ] [0.75300903 0.75 0.6186523 ] [0.74699097 0.25 0.1186523 ] [0.12399993 0.25 0.52967582] [0.37600007 0.75 0.02967582] [0.87600007 0.75 0.47032418] [0.62399993 0.25 0.97032418] [0.4237492 0.25 0.56982914] [0.0762508 0.75 0.06982914] [0.5762508 0.75 0.43017086] [0.9237492 0.25 0.93017086] [0.51199579 0.25 0.29952902] [0.98800421 0.75 0.79952902] [0.48800421 0.75 0.70047098] [0.01199579 0.25 0.20047098] [0.40715506 0.25 0.43176433] [0.09284494 0.75 0.93176433] [0.59284494 0.75 0.56823567] [0.90715506 0.25 0.06823567] [0.03498885 0.25 0.64152751] [0.46501115 0.75 0.14152751] [0.96501115 0.75 0.35847249] [0.53498885 0.25 0.85847249] [0.19869816 0.25 0.21001903] [0.30130184 0.75 0.71001903] [0.80130184 0.75 0.78998097] [0.69869816 0.25 0.28998097]] cellpar = Cell([[8.073127664393171, 3.1402408507126037e-37, 0.0], [1.1021984873191881e-35, 5.039979384258716, 0.0], [0.0, 0.0, 7.453513654175507]]) forces = [[ 3.80271477e-09 -3.88265889e-33 4.30769892e-09] [-3.80271477e-09 2.91199416e-33 4.30769892e-09] [-3.80271477e-09 -1.47915910e-46 -4.30769892e-09] [ 3.80271477e-09 7.76531777e-33 -4.30769892e-09] [ 1.01639900e-09 7.76531777e-33 -2.01707528e-09] [-1.01639900e-09 -1.94132944e-32 -2.01707528e-09] [-1.01639900e-09 -7.76531777e-33 2.01707528e-09] [ 1.01639900e-09 -1.94132944e-32 2.01707528e-09] [-2.51752435e-10 -5.82398833e-33 -3.10109534e-09] [ 2.51752435e-10 1.45599708e-33 -3.10109534e-09] [ 2.51752435e-10 4.85332361e-33 3.10109534e-09] [-2.51752435e-10 -9.79252792e-48 3.10109534e-09] [-2.15740150e-09 -1.55306355e-32 2.27988692e-09] [ 2.15740150e-09 3.88265889e-33 2.27988692e-09] [ 2.15740150e-09 7.76531777e-33 -2.27988692e-09] [-2.15740150e-09 3.88265889e-33 -2.27988692e-09] [-2.74075252e-09 -9.31838133e-32 -8.13534896e-10] [ 2.74075252e-09 6.21225422e-32 -8.13534896e-10] [ 2.74075252e-09 -4.27092477e-32 8.13534896e-10] [-2.74075252e-09 1.55306355e-32 8.13534896e-10] [-1.35093714e-10 -1.86367627e-31 4.47569484e-10] [ 1.35093714e-10 3.72735253e-31 4.47569484e-10] [ 1.35093714e-10 6.21225422e-32 -4.47569484e-10] [-1.35093714e-10 -5.25480109e-48 -4.47569484e-10] [ 9.21611563e-10 1.55306355e-32 -1.52551697e-09] [-9.21611563e-10 -7.76531777e-33 -1.52551697e-09] [-9.21611563e-10 1.55306355e-32 1.52551697e-09] [ 9.21611563e-10 7.76531777e-33 1.52551697e-09]] stress = [ 3.69295024e-11 -2.42952724e-11 1.02153485e-11 0.00000000e+00 0.00000000e+00 -2.42348238e-33] energy per atom = -5.205016989362437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0