element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 15:08:07 -100.711275 11.369072 BFGS: 1 15:08:07 -101.831529 11.053922 BFGS: 2 15:08:07 -102.933606 11.101388 BFGS: 3 15:08:07 -104.020408 8.911651 BFGS: 4 15:08:07 -104.167366 3.533709 BFGS: 5 15:08:07 -104.253416 2.143064 BFGS: 6 15:08:07 -104.214610 4.684703 BFGS: 7 15:08:07 -104.273575 0.519025 BFGS: 8 15:08:07 -104.274966 0.086844 BFGS: 9 15:08:07 -104.275724 0.168556 BFGS: 10 15:08:07 -104.277602 0.533751 BFGS: 11 15:08:07 -104.283070 1.208907 BFGS: 12 15:08:07 -104.294049 2.004736 BFGS: 13 15:08:07 -104.306048 2.504699 BFGS: 14 15:08:07 -104.319070 2.841177 BFGS: 15 15:08:07 -104.332786 3.065471 BFGS: 16 15:08:07 -104.346902 3.195151 BFGS: 17 15:08:07 -104.361144 3.231146 BFGS: 18 15:08:07 -104.375251 3.161504 BFGS: 19 15:08:07 -104.388954 2.958155 BFGS: 20 15:08:08 -104.401954 2.563547 BFGS: 21 15:08:08 -104.413782 1.840338 BFGS: 22 15:08:08 -104.421601 0.659412 BFGS: 23 15:08:08 -104.423430 0.186190 BFGS: 24 15:08:08 -104.423742 0.000927 BFGS: 25 15:08:08 -104.423744 0.001716 BFGS: 26 15:08:08 -104.423744 0.000233 BFGS: 27 15:08:08 -104.423744 0.000077 BFGS: 28 15:08:08 -104.423744 0.000064 BFGS: 29 15:08:08 -104.423744 0.000060 BFGS: 30 15:08:08 -104.423744 0.000069 BFGS: 31 15:08:08 -104.423744 0.000193 BFGS: 32 15:08:08 -104.423744 0.000399 BFGS: 33 15:08:08 -104.423744 0.000730 BFGS: 34 15:08:08 -104.423744 0.001267 BFGS: 35 15:08:08 -104.423744 0.002137 BFGS: 36 15:08:08 -104.423745 0.003557 BFGS: 37 15:08:08 -104.423745 0.005898 BFGS: 38 15:08:08 -104.423745 0.009869 BFGS: 39 15:08:08 -104.423746 0.017057 BFGS: 40 15:08:08 -104.423749 0.024840 BFGS: 41 15:08:08 -104.423751 0.031261 BFGS: 42 15:08:08 -104.423754 0.037185 BFGS: 43 15:08:08 -104.423757 0.042958 BFGS: 44 15:08:09 -104.423760 0.048737 BFGS: 45 15:08:09 -104.423763 0.054592 BFGS: 46 15:08:09 -104.423767 0.060552 BFGS: 47 15:08:09 -104.423770 0.066626 BFGS: 48 15:08:09 -104.423774 0.072808 BFGS: 49 15:08:09 -104.423778 0.079093 BFGS: 50 15:08:09 -104.423782 0.085470 BFGS: 51 15:08:09 -104.423787 0.091934 BFGS: 52 15:08:09 -104.423792 0.098481 BFGS: 53 15:08:09 -104.423797 0.105109 BFGS: 54 15:08:09 -104.423804 0.111820 BFGS: 55 15:08:09 -104.423810 0.118618 BFGS: 56 15:08:09 -104.423818 0.125505 BFGS: 57 15:08:09 -104.423826 0.132485 BFGS: 58 15:08:09 -104.423835 0.139559 BFGS: 59 15:08:09 -104.423844 0.146729 BFGS: 60 15:08:09 -104.423855 0.153996 BFGS: 61 15:08:09 -104.423866 0.161359 BFGS: 62 15:08:09 -104.423877 0.168818 BFGS: 63 15:08:09 -104.423890 0.176373 BFGS: 64 15:08:10 -104.423903 0.184023 BFGS: 65 15:08:10 -104.423917 0.191771 BFGS: 66 15:08:10 -104.423932 0.199616 BFGS: 67 15:08:10 -104.423947 0.207563 BFGS: 68 15:08:10 -104.423963 0.215614 BFGS: 69 15:08:10 -104.423980 0.223775 BFGS: 70 15:08:10 -104.423998 0.232052 BFGS: 71 15:08:10 -104.424017 0.240452 BFGS: 72 15:08:10 -104.424036 0.248983 BFGS: 73 15:08:10 -104.424056 0.257654 BFGS: 74 15:08:10 -104.424076 0.266474 BFGS: 75 15:08:10 -104.424097 0.275453 BFGS: 76 15:08:10 -104.424119 0.284601 BFGS: 77 15:08:10 -104.424141 0.293926 BFGS: 78 15:08:10 -104.424164 0.303436 BFGS: 79 15:08:10 -104.424187 0.313138 BFGS: 80 15:08:10 -104.424211 0.323037 BFGS: 81 15:08:10 -104.424234 0.333135 BFGS: 82 15:08:10 -104.424258 0.343432 BFGS: 83 15:08:10 -104.424283 0.353924 BFGS: 84 15:08:10 -104.424307 0.364607 BFGS: 85 15:08:10 -104.424331 0.375473 BFGS: 86 15:08:10 -104.424356 0.386515 BFGS: 87 15:08:10 -104.424380 0.397722 BFGS: 88 15:08:11 -104.424405 0.409083 BFGS: 89 15:08:11 -104.424429 0.420579 BFGS: 90 15:08:11 -104.424454 0.432181 BFGS: 91 15:08:11 -104.424478 0.443844 BFGS: 92 15:08:11 -104.424503 0.455504 BFGS: 93 15:08:11 -104.424528 0.467068 BFGS: 94 15:08:11 -104.424553 0.478406 BFGS: 95 15:08:11 -104.424578 0.489336 BFGS: 96 15:08:11 -104.424605 0.499599 BFGS: 97 15:08:11 -104.424632 0.508827 BFGS: 98 15:08:11 -104.424663 0.516469 BFGS: 99 15:08:11 -104.424697 0.521672 BFGS: 100 15:08:11 -104.424737 0.523021 BFGS: 101 15:08:11 -104.424789 0.517912 BFGS: 102 15:08:11 -104.424862 0.500607 BFGS: 103 15:08:11 -104.424978 0.452624 BFGS: 104 15:08:11 -104.425100 0.367640 BFGS: 105 15:08:11 -104.425189 0.323343 BFGS: 106 15:08:11 -104.425453 0.256919 BFGS: 107 15:08:11 -104.426008 0.198934 BFGS: 108 15:08:12 -104.426369 0.182396 BFGS: 109 15:08:12 -104.426720 0.171500 BFGS: 110 15:08:12 -104.427068 0.160464 BFGS: 111 15:08:12 -104.427455 0.147509 BFGS: 112 15:08:12 -104.427885 0.132240 BFGS: 113 15:08:12 -104.428360 0.122136 BFGS: 114 15:08:12 -104.428877 0.126452 BFGS: 115 15:08:12 -104.429428 0.130809 BFGS: 116 15:08:12 -104.430006 0.135203 BFGS: 117 15:08:12 -104.430598 0.144876 BFGS: 118 15:08:12 -104.431194 0.156823 BFGS: 119 15:08:12 -104.431782 0.169525 BFGS: 120 15:08:12 -104.432358 0.182906 BFGS: 121 15:08:12 -104.432922 0.196857 BFGS: 122 15:08:12 -104.433479 0.211263 BFGS: 123 15:08:12 -104.434039 0.226042 BFGS: 124 15:08:12 -104.434604 0.241106 BFGS: 125 15:08:12 -104.435183 0.256617 BFGS: 126 15:08:12 -104.435730 0.271483 BFGS: 127 15:08:12 -104.436646 0.298065 BFGS: 128 15:08:13 -104.436881 0.306041 BFGS: 129 15:08:13 -104.437362 0.321289 BFGS: 130 15:08:13 -104.437847 0.367080 BFGS: 131 15:08:13 -104.438343 0.440348 BFGS: 132 15:08:13 -104.438809 0.535141 BFGS: 133 15:08:13 -104.439194 0.653981 BFGS: 134 15:08:13 -104.439393 0.747649 BFGS: 135 15:08:13 -104.439497 0.854813 BFGS: 136 15:08:13 -104.439533 0.887294 BFGS: 137 15:08:13 -104.439639 0.994438 BFGS: 138 15:08:13 -104.439746 1.058369 BFGS: 139 15:08:13 -104.440160 1.243502 BFGS: 140 15:08:13 -104.440830 1.383038 BFGS: 141 15:08:13 -104.442634 1.618635 BFGS: 142 15:08:13 -104.445294 1.816847 BFGS: 143 15:08:13 -104.449658 2.041121 BFGS: 144 15:08:13 -104.455582 2.258553 BFGS: 145 15:08:14 -104.464115 2.503351 BFGS: 146 15:08:14 -104.475033 2.747012 BFGS: 147 15:08:14 -104.491135 3.048366 BFGS: 148 15:08:14 -104.509621 3.314637 BFGS: 149 15:08:14 -104.548438 3.850497 BFGS: 150 15:08:14 -104.567289 3.980954 BFGS: 151 15:08:14 -104.618470 4.564680 BFGS: 152 15:08:14 -104.646075 4.605286 BFGS: 153 15:08:14 -104.690175 4.599400 BFGS: 154 15:08:14 -104.734792 4.301241 BFGS: 155 15:08:14 -104.779094 3.619921 BFGS: 156 15:08:14 -104.812853 2.430811 BFGS: 157 15:08:14 -104.826918 0.814204 BFGS: 158 15:08:14 -104.829363 0.528748 BFGS: 159 15:08:14 -104.830938 0.072441 BFGS: 160 15:08:15 -104.831110 0.027401 BFGS: 161 15:08:15 -104.831192 0.016554 BFGS: 162 15:08:15 -104.831211 0.000196 BFGS: 163 15:08:15 -104.831211 0.000011 BFGS: 164 15:08:15 -104.831211 0.000003 BFGS: 165 15:08:15 -104.831211 0.000000 BFGS: 166 15:08:15 -104.831211 0.000000 Minimization converged after 166 steps. Maximum force component: 4.0239760785762235e-10 eV/Angstrom Maximum stress component: 3.594581265319128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.16888027e-01] [0.00000000e+00 1.03900403e-16 5.83111973e-01] [6.66666667e-01 3.33333333e-01 7.50221361e-01] [6.66666667e-01 3.33333333e-01 9.16445306e-01] [3.33333333e-01 6.66666667e-01 8.35546938e-02] [3.33333333e-01 6.66666667e-01 2.49778639e-01] [1.14897458e-17 0.00000000e+00 2.49766506e-01] [1.00000000e+00 0.00000000e+00 7.50233494e-01] [6.66666667e-01 3.33333333e-01 5.83099840e-01] [6.66666667e-01 3.33333333e-01 8.35668269e-02] [3.33333333e-01 6.66666667e-01 9.16433173e-01] [3.33333333e-01 6.66666667e-01 4.16900160e-01]] cellpar = Cell([[2.50407952902573, -1.2019087118659199e-18, -2.1060385440351304e-16], [-1.252039764512865, 2.168596485232853, -1.7797909912104564e-14], [-4.003304908380801e-15, -3.010872343345777e-13, 19.10953331162233]]) forces = [[ 6.57155828e-26 4.94226142e-24 -3.13677826e-10] [-6.57149244e-26 -4.94226561e-24 3.13677826e-10] [ 6.57149244e-26 4.94226332e-24 -3.13677826e-10] [-6.57153633e-26 -4.94226561e-24 3.13677826e-10] [ 6.57158023e-26 4.94226104e-24 -3.13677826e-10] [-6.57149244e-26 -4.94226561e-24 3.13677826e-10] [ 8.43019358e-26 6.34012102e-24 -4.02397608e-10] [-8.43003994e-26 -6.34012102e-24 4.02397608e-10] [ 8.43019358e-26 6.34012102e-24 -4.02397608e-10] [-8.43001799e-26 -6.34012102e-24 4.02397608e-10] [ 8.43006189e-26 6.34012102e-24 -4.02397608e-10] [-8.43006189e-26 -6.34012178e-24 4.02397608e-10]] stress = [ 3.59458127e-10 3.59458127e-10 7.48255263e-12 5.73043099e-24 6.71279468e-26 -1.19615992e-25] energy per atom = -8.561188048948075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0