element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 16:34:00 -44.262128 68.500945 BFGS: 1 16:34:00 -69.405546 34.846220 BFGS: 2 16:34:00 -69.207411 14.342979 BFGS: 3 16:34:00 -71.160593 15.679639 BFGS: 4 16:34:01 -64.149700 60.806762 BFGS: 5 16:34:01 -72.311738 9.447625 BFGS: 6 16:34:01 -72.572276 1.635292 BFGS: 7 16:34:01 -72.578518 0.398276 BFGS: 8 16:34:01 -72.579010 0.083913 BFGS: 9 16:34:01 -72.579290 0.107870 BFGS: 10 16:34:02 -72.581412 0.602925 BFGS: 11 16:34:02 -72.585292 1.181828 BFGS: 12 16:34:02 -72.590211 1.563524 BFGS: 13 16:34:02 -72.595544 1.776379 BFGS: 14 16:34:02 -72.601252 1.884049 BFGS: 15 16:34:02 -72.607227 1.916583 BFGS: 16 16:34:03 -72.613341 1.890987 BFGS: 17 16:34:03 -72.619462 1.818761 BFGS: 18 16:34:03 -72.625449 1.708881 BFGS: 19 16:34:03 -72.631169 1.568852 BFGS: 20 16:34:03 -72.636499 1.404899 BFGS: 21 16:34:04 -72.641335 1.221897 BFGS: 22 16:34:04 -72.645590 1.023375 BFGS: 23 16:34:04 -72.649199 0.811708 BFGS: 24 16:34:04 -72.652107 0.588453 BFGS: 25 16:34:04 -72.654281 0.354858 BFGS: 26 16:34:05 -72.655718 0.114167 BFGS: 27 16:34:05 -72.656510 0.143117 BFGS: 28 16:34:05 -72.656958 0.248397 BFGS: 29 16:34:05 -72.658411 0.456577 BFGS: 30 16:34:05 -72.660438 0.634877 BFGS: 31 16:34:05 -72.663116 0.781733 BFGS: 32 16:34:06 -72.666410 0.898253 BFGS: 33 16:34:06 -72.670255 0.985277 BFGS: 34 16:34:06 -72.674573 1.042853 BFGS: 35 16:34:06 -72.679270 1.070506 BFGS: 36 16:34:06 -72.684222 1.067777 BFGS: 37 16:34:06 -72.689276 1.034787 BFGS: 38 16:34:07 -72.694248 0.972726 BFGS: 39 16:34:07 -72.698949 0.884091 BFGS: 40 16:34:07 -72.703203 0.772618 BFGS: 41 16:34:07 -72.706871 0.642995 BFGS: 42 16:34:07 -72.709867 0.500570 BFGS: 43 16:34:08 -72.712161 0.351157 BFGS: 44 16:34:08 -72.713778 0.201048 BFGS: 45 16:34:08 -72.714801 0.102452 BFGS: 46 16:34:08 -72.715391 0.077303 BFGS: 47 16:34:08 -72.715802 0.149794 BFGS: 48 16:34:08 -72.716600 0.219968 BFGS: 49 16:34:09 -72.717793 0.269273 BFGS: 50 16:34:09 -72.719457 0.303584 BFGS: 51 16:34:09 -72.721626 0.325827 BFGS: 52 16:34:09 -72.724327 0.336534 BFGS: 53 16:34:09 -72.727595 0.334447 BFGS: 54 16:34:09 -72.731480 0.316551 BFGS: 55 16:34:10 -72.735638 0.282297 BFGS: 56 16:34:10 -72.739807 0.234437 BFGS: 57 16:34:10 -72.743955 0.174472 BFGS: 58 16:34:10 -72.748042 0.103920 BFGS: 59 16:34:10 -72.752024 0.057750 BFGS: 60 16:34:10 -72.755852 0.078233 BFGS: 61 16:34:11 -72.759480 0.175092 BFGS: 62 16:34:11 -72.762866 0.279062 BFGS: 63 16:34:11 -72.765974 0.385279 BFGS: 64 16:34:11 -72.768784 0.488137 BFGS: 65 16:34:11 -72.771287 0.578593 BFGS: 66 16:34:12 -72.773495 0.640206 BFGS: 67 16:34:12 -72.775426 0.639251 BFGS: 68 16:34:12 -72.777020 0.492682 BFGS: 69 16:34:12 -72.777618 0.258678 BFGS: 70 16:34:12 -72.777819 0.110603 BFGS: 71 16:34:13 -72.777942 0.029042 BFGS: 72 16:34:13 -72.778012 0.013025 BFGS: 73 16:34:13 -72.778070 0.025358 BFGS: 74 16:34:13 -72.778141 0.044746 BFGS: 75 16:34:13 -72.778205 0.057133 BFGS: 76 16:34:13 -72.778285 0.062801 BFGS: 77 16:34:14 -72.778424 0.068361 BFGS: 78 16:34:14 -72.778702 0.084846 BFGS: 79 16:34:14 -72.779142 0.114942 BFGS: 80 16:34:14 -72.779597 0.086715 BFGS: 81 16:34:14 -72.779826 0.012008 BFGS: 82 16:34:14 -72.779864 0.018466 BFGS: 83 16:34:14 -72.779867 0.010040 BFGS: 84 16:34:15 -72.779868 0.005555 BFGS: 85 16:34:15 -72.779873 0.004992 BFGS: 86 16:34:15 -72.779881 0.009496 BFGS: 87 16:34:15 -72.779894 0.021475 BFGS: 88 16:34:15 -72.779923 0.040544 BFGS: 89 16:34:16 -72.779989 0.061718 BFGS: 90 16:34:16 -72.780154 0.041883 BFGS: 91 16:34:16 -72.780400 0.026944 BFGS: 92 16:34:16 -72.780721 0.038550 BFGS: 93 16:34:16 -72.781087 0.038463 BFGS: 94 16:34:16 -72.781322 0.069335 BFGS: 95 16:34:17 -72.781597 0.050033 BFGS: 96 16:34:17 -72.781826 0.009339 BFGS: 97 16:34:17 -72.781967 0.020690 BFGS: 98 16:34:17 -72.782039 0.103162 BFGS: 99 16:34:17 -72.782021 0.071786 BFGS: 100 16:34:17 -72.782057 0.035203 BFGS: 101 16:34:17 -72.782058 0.028539 BFGS: 102 16:34:17 -72.782064 0.005912 BFGS: 103 16:34:18 -72.782072 0.013553 BFGS: 104 16:34:18 -72.782084 0.037410 BFGS: 105 16:34:18 -72.782092 0.033067 BFGS: 106 16:34:18 -72.782099 0.010792 BFGS: 107 16:34:18 -72.782101 0.004045 BFGS: 108 16:34:18 -72.782101 0.001085 BFGS: 109 16:34:18 -72.782101 0.000181 BFGS: 110 16:34:19 -72.782101 0.000012 BFGS: 111 16:34:19 -72.782101 0.000002 BFGS: 112 16:34:19 -72.782101 0.000001 BFGS: 113 16:34:19 -72.782101 0.000000 BFGS: 114 16:34:19 -72.782101 0.000000 BFGS: 115 16:34:19 -72.782101 0.000000 Minimization converged after 115 steps. Maximum force component: 3.1616614807979394e-09 eV/Angstrom Maximum stress component: 1.2276380769479274e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.39140841e-01 2.50000000e-01] [5.00000000e-01 8.60859159e-01 7.50000000e-01] [9.14634311e-33 3.60859159e-01 7.50000000e-01] [5.00000000e-01 1.39140841e-01 2.50000000e-01] [7.78547617e-01 6.39021563e-01 3.66800412e-01] [7.21452383e-01 8.60978437e-01 8.66800412e-01] [2.21452383e-01 6.39021563e-01 1.33199588e-01] [2.78547617e-01 8.60978437e-01 6.33199588e-01] [2.21452383e-01 3.60978437e-01 6.33199588e-01] [2.78547617e-01 1.39021563e-01 1.33199588e-01] [7.78547617e-01 3.60978437e-01 8.66800412e-01] [7.21452383e-01 1.39021563e-01 3.66800412e-01]] cellpar = Cell([[4.582534583017041, -1.6398976791349494e-35, 0.0], [-3.102577294445791e-36, 6.06839263411402, 0.0], [0.0, 0.0, 6.228874637311371]]) forces = [[ 1.34059755e-45 -2.62210141e-09 -4.91371568e-30] [-1.34059755e-45 2.62210141e-09 0.00000000e+00] [-1.34059755e-45 2.62210141e-09 9.82743137e-30] [ 1.34059755e-45 -2.62210141e-09 0.00000000e+00] [ 3.16166148e-09 6.47177932e-10 -2.60415036e-09] [-3.16166148e-09 -6.47177932e-10 -2.60415036e-09] [-3.16166148e-09 6.47177932e-10 2.60415036e-09] [ 3.16166148e-09 -6.47177932e-10 2.60415036e-09] [-3.16166148e-09 -6.47177932e-10 2.60415036e-09] [ 3.16166148e-09 6.47177932e-10 2.60415036e-09] [ 3.16166148e-09 -6.47177932e-10 -2.60415036e-09] [-3.16166148e-09 6.47177932e-10 -2.60415036e-09]] stress = [ 1.22763808e-10 -7.16517145e-11 4.87637636e-11 0.00000000e+00 0.00000000e+00 1.27006117e-46] energy per atom = -5.957708667755843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0