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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:01:24 -102.467198 8.3568 BFGS: 1 16:01:24 -103.294791 8.1965 BFGS: 2 16:01:24 -104.110333 8.1470 BFGS: 3 16:01:24 -104.938888 8.4725 BFGS: 4 16:01:25 -105.671570 3.7901 BFGS: 5 16:01:25 -105.547616 5.1705 BFGS: 6 16:01:25 -105.717401 1.1996 BFGS: 7 16:01:25 -105.720565 0.8616 BFGS: 8 16:01:25 -105.723370 0.0953 BFGS: 9 16:01:25 -105.724016 0.0953 BFGS: 10 16:01:25 -105.738353 1.1895 BFGS: 11 16:01:25 -105.751745 1.7514 BFGS: 12 16:01:25 -105.765854 2.0828 BFGS: 13 16:01:25 -105.780475 2.2871 BFGS: 14 16:01:25 -105.795278 2.3984 BFGS: 15 16:01:25 -105.809940 2.4250 BFGS: 16 16:01:25 -105.824136 2.3581 BFGS: 17 16:01:25 -105.837518 2.1689 BFGS: 18 16:01:25 -105.849615 1.7884 BFGS: 19 16:01:25 -105.859328 1.0107 BFGS: 20 16:01:25 -105.862414 0.2719 BFGS: 21 16:01:25 -105.862959 0.0127 BFGS: 22 16:01:25 -105.862992 0.0045 BFGS: 23 16:01:25 -105.862992 0.0005 BFGS: 24 16:01:25 -105.862992 0.0002 BFGS: 25 16:01:25 -105.862992 0.0001 BFGS: 26 16:01:25 -105.862992 0.0001 BFGS: 27 16:01:26 -105.862992 0.0001 BFGS: 28 16:01:26 -105.862992 0.0002 BFGS: 29 16:01:26 -105.862992 0.0005 BFGS: 30 16:01:26 -105.862992 0.0009 BFGS: 31 16:01:26 -105.862992 0.0016 BFGS: 32 16:01:26 -105.862992 0.0027 BFGS: 33 16:01:26 -105.862992 0.0044 BFGS: 34 16:01:26 -105.862993 0.0074 BFGS: 35 16:01:26 -105.862994 0.0124 BFGS: 36 16:01:26 -105.862997 0.0219 BFGS: 37 16:01:26 -105.863000 0.0290 BFGS: 38 16:01:26 -105.863004 0.0352 BFGS: 39 16:01:26 -105.863009 0.0410 BFGS: 40 16:01:26 -105.863014 0.0467 BFGS: 41 16:01:26 -105.863019 0.0526 BFGS: 42 16:01:26 -105.863025 0.0585 BFGS: 43 16:01:26 -105.863030 0.0646 BFGS: 44 16:01:26 -105.863036 0.0709 BFGS: 45 16:01:26 -105.863042 0.0773 BFGS: 46 16:01:26 -105.863048 0.0840 BFGS: 47 16:01:26 -105.863055 0.0908 BFGS: 48 16:01:26 -105.863062 0.0978 BFGS: 49 16:01:26 -105.863070 0.1049 BFGS: 50 16:01:27 -105.863078 0.1123 BFGS: 51 16:01:27 -105.863087 0.1199 BFGS: 52 16:01:27 -105.863097 0.1276 BFGS: 53 16:01:27 -105.863107 0.1356 BFGS: 54 16:01:27 -105.863118 0.1438 BFGS: 55 16:01:27 -105.863130 0.1522 BFGS: 56 16:01:27 -105.863143 0.1609 BFGS: 57 16:01:27 -105.863156 0.1699 BFGS: 58 16:01:27 -105.863170 0.1791 BFGS: 59 16:01:27 -105.863184 0.1885 BFGS: 60 16:01:27 -105.863199 0.1983 BFGS: 61 16:01:27 -105.863215 0.2083 BFGS: 62 16:01:27 -105.863231 0.2186 BFGS: 63 16:01:27 -105.863248 0.2292 BFGS: 64 16:01:27 -105.863265 0.2402 BFGS: 65 16:01:27 -105.863282 0.2514 BFGS: 66 16:01:27 -105.863299 0.2630 BFGS: 67 16:01:27 -105.863317 0.2748 BFGS: 68 16:01:27 -105.863335 0.2870 BFGS: 69 16:01:27 -105.863354 0.2994 BFGS: 70 16:01:27 -105.863372 0.3119 BFGS: 71 16:01:27 -105.863389 0.3262 BFGS: 72 16:01:27 -105.863408 0.3412 BFGS: 73 16:01:28 -105.863427 0.3567 BFGS: 74 16:01:28 -105.863448 0.3727 BFGS: 75 16:01:28 -105.863471 0.3893 BFGS: 76 16:01:28 -105.863497 0.4066 BFGS: 77 16:01:28 -105.863526 0.4246 BFGS: 78 16:01:28 -105.863560 0.4435 BFGS: 79 16:01:28 -105.863600 0.4633 BFGS: 80 16:01:28 -105.863647 0.4839 BFGS: 81 16:01:28 -105.863700 0.5054 BFGS: 82 16:01:28 -105.863763 0.5277 BFGS: 83 16:01:28 -105.863836 0.5509 BFGS: 84 16:01:28 -105.863920 0.5749 BFGS: 85 16:01:28 -105.864016 0.5998 BFGS: 86 16:01:28 -105.864126 0.6255 BFGS: 87 16:01:28 -105.864252 0.6521 BFGS: 88 16:01:28 -105.864394 0.6795 BFGS: 89 16:01:28 -105.864555 0.7078 BFGS: 90 16:01:28 -105.864737 0.7369 BFGS: 91 16:01:28 -105.864940 0.7669 BFGS: 92 16:01:28 -105.865166 0.7977 BFGS: 93 16:01:29 -105.865418 0.8295 BFGS: 94 16:01:29 -105.865698 0.8621 BFGS: 95 16:01:29 -105.866006 0.8957 BFGS: 96 16:01:29 -105.866345 0.9302 BFGS: 97 16:01:29 -105.866717 0.9657 BFGS: 98 16:01:29 -105.867124 1.0021 BFGS: 99 16:01:29 -105.867566 1.0395 BFGS: 100 16:01:29 -105.868047 1.0778 BFGS: 101 16:01:29 -105.868567 1.1172 BFGS: 102 16:01:29 -105.869127 1.1576 BFGS: 103 16:01:29 -105.869730 1.1990 BFGS: 104 16:01:29 -105.870375 1.2415 BFGS: 105 16:01:29 -105.871063 1.2850 BFGS: 106 16:01:29 -105.871795 1.3296 BFGS: 107 16:01:29 -105.872571 1.3754 BFGS: 108 16:01:29 -105.873389 1.4222 BFGS: 109 16:01:29 -105.874249 1.4701 BFGS: 110 16:01:29 -105.875149 1.5193 BFGS: 111 16:01:29 -105.876085 1.5695 BFGS: 112 16:01:30 -105.877055 1.6210 BFGS: 113 16:01:30 -105.878054 1.6736 BFGS: 114 16:01:30 -105.879076 1.7275 BFGS: 115 16:01:30 -105.880114 1.7827 BFGS: 116 16:01:30 -105.881156 1.8387 BFGS: 117 16:01:30 -105.882195 1.8962 BFGS: 118 16:01:30 -105.883223 1.9552 BFGS: 119 16:01:30 -105.884232 2.0158 BFGS: 120 16:01:30 -105.885213 2.0779 BFGS: 121 16:01:30 -105.886155 2.1414 BFGS: 122 16:01:30 -105.887051 2.2065 BFGS: 123 16:01:30 -105.887892 2.2731 BFGS: 124 16:01:30 -105.888675 2.3411 BFGS: 125 16:01:30 -105.889404 2.4103 BFGS: 126 16:01:30 -105.890098 2.4803 BFGS: 127 16:01:30 -105.890807 2.5504 BFGS: 128 16:01:30 -105.891636 2.6189 BFGS: 129 16:01:31 -105.892764 2.6830 BFGS: 130 16:01:31 -105.894457 2.7385 BFGS: 131 16:01:31 -105.897062 2.7806 BFGS: 132 16:01:31 -105.900993 2.8046 BFGS: 133 16:01:31 -105.906728 2.8067 BFGS: 134 16:01:31 -105.914843 2.7841 BFGS: 135 16:01:31 -105.926143 2.7331 BFGS: 136 16:01:31 -105.941977 2.6464 BFGS: 137 16:01:31 -105.964979 2.5060 BFGS: 138 16:01:31 -105.996934 2.2984 BFGS: 139 16:01:31 -106.036204 2.0400 BFGS: 140 16:01:31 -106.083427 1.7356 BFGS: 141 16:01:31 -106.136277 1.3948 BFGS: 142 16:01:31 -106.192167 1.0059 BFGS: 143 16:01:31 -106.245966 0.5506 BFGS: 144 16:01:32 -106.288118 0.2111 BFGS: 145 16:01:32 -106.309264 0.4593 BFGS: 146 16:01:32 -106.311441 0.1631 BFGS: 147 16:01:32 -106.313056 0.1588 BFGS: 148 16:01:32 -106.313838 0.1443 BFGS: 149 16:01:32 -106.314012 0.0296 BFGS: 150 16:01:32 -106.314027 0.0016 BFGS: 151 16:01:32 -106.314027 0.0003 BFGS: 152 16:01:32 -106.314027 0.0000 BFGS: 153 16:01:32 -106.314027 0.0000 BFGS: 154 16:01:32 -106.314027 0.0000 Minimization converged after 154 steps. Maximum force component: 4.698824749615093e-11 eV/Angstrom Maximum stress component: 6.034769573279172e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.04291333e-29 5.80313325e-29 4.16852127e-01] [0.00000000e+00 1.03900403e-16 5.83147873e-01] [6.66666667e-01 3.33333333e-01 7.50185460e-01] [6.66666667e-01 3.33333333e-01 9.16481206e-01] [3.33333333e-01 6.66666667e-01 8.35187938e-02] [3.33333333e-01 6.66666667e-01 2.49814540e-01] [1.14897458e-17 1.16062665e-29 2.49804367e-01] [1.00000000e+00 1.85700264e-28 7.50195633e-01] [6.66666667e-01 3.33333333e-01 5.83137700e-01] [6.66666667e-01 3.33333333e-01 8.35289664e-02] [3.33333333e-01 6.66666667e-01 9.16471034e-01] [3.33333333e-01 6.66666667e-01 4.16862300e-01]] cellpar = Cell([[2.5114656468846404, 9.5121791063011e-20, 4.976854284907016e-16], [-1.2557328234423202, 2.1749930509340105, 2.0231837463470366e-14], [6.4638632402250765e-15, 3.498609217142945e-13, 19.470847139299433]]) forces = [[-1.56016345e-26 -8.44304399e-25 -4.69882475e-11] [ 1.56033955e-26 8.44305161e-25 4.69882475e-11] [-1.56020438e-26 -8.44302873e-25 -4.69882475e-11] [ 1.56016345e-26 8.44304399e-25 4.69882475e-11] [-1.56010841e-26 -8.44305161e-25 -4.69882475e-11] [ 1.56031754e-26 8.44304780e-25 4.69882475e-11] [-1.51021704e-26 -8.17201372e-25 -4.54797525e-11] [ 1.50964470e-26 8.17197559e-25 4.54797525e-11] [-1.51012899e-26 -8.17202897e-25 -4.54797525e-11] [ 1.50953463e-26 8.17198322e-25 4.54797525e-11] [-1.50982080e-26 -8.17203659e-25 -4.54797525e-11] [ 1.50955664e-26 8.17199084e-25 4.54797525e-11]] stress = [ 6.03476957e-11 6.03476957e-11 1.12657580e-12 -1.09850105e-24 -1.41288526e-26 6.15784017e-26] energy per atom = -8.756610769214427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0