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 13:35:09 -44.262128 68.5009 BFGS: 1 13:35:09 -69.405546 34.8462 BFGS: 2 13:35:09 -69.207411 14.3430 BFGS: 3 13:35:09 -71.160593 15.6796 BFGS: 4 13:35:09 -64.149700 60.8068 BFGS: 5 13:35:09 -72.311738 9.4476 BFGS: 6 13:35:09 -72.572276 1.6353 BFGS: 7 13:35:09 -72.578518 0.3983 BFGS: 8 13:35:09 -72.579010 0.0839 BFGS: 9 13:35:09 -72.579290 0.1079 BFGS: 10 13:35:09 -72.581412 0.6029 BFGS: 11 13:35:09 -72.585292 1.1818 BFGS: 12 13:35:09 -72.590211 1.5635 BFGS: 13 13:35:09 -72.595544 1.7764 BFGS: 14 13:35:09 -72.601252 1.8840 BFGS: 15 13:35:09 -72.607227 1.9166 BFGS: 16 13:35:09 -72.613341 1.8910 BFGS: 17 13:35:09 -72.619462 1.8188 BFGS: 18 13:35:09 -72.625449 1.7089 BFGS: 19 13:35:10 -72.631169 1.5689 BFGS: 20 13:35:10 -72.636499 1.4049 BFGS: 21 13:35:10 -72.641335 1.2219 BFGS: 22 13:35:10 -72.645590 1.0234 BFGS: 23 13:35:10 -72.649199 0.8117 BFGS: 24 13:35:10 -72.652107 0.5885 BFGS: 25 13:35:10 -72.654281 0.3549 BFGS: 26 13:35:10 -72.655718 0.1142 BFGS: 27 13:35:10 -72.656510 0.1431 BFGS: 28 13:35:10 -72.656958 0.2484 BFGS: 29 13:35:10 -72.658411 0.4566 BFGS: 30 13:35:10 -72.660438 0.6349 BFGS: 31 13:35:10 -72.663116 0.7817 BFGS: 32 13:35:10 -72.666410 0.8983 BFGS: 33 13:35:10 -72.670255 0.9853 BFGS: 34 13:35:10 -72.674573 1.0429 BFGS: 35 13:35:10 -72.679270 1.0705 BFGS: 36 13:35:10 -72.684222 1.0678 BFGS: 37 13:35:10 -72.689276 1.0348 BFGS: 38 13:35:10 -72.694248 0.9727 BFGS: 39 13:35:10 -72.698949 0.8841 BFGS: 40 13:35:10 -72.703203 0.7726 BFGS: 41 13:35:10 -72.706871 0.6430 BFGS: 42 13:35:10 -72.709867 0.5006 BFGS: 43 13:35:10 -72.712161 0.3512 BFGS: 44 13:35:10 -72.713778 0.2010 BFGS: 45 13:35:10 -72.714801 0.1025 BFGS: 46 13:35:10 -72.715391 0.0773 BFGS: 47 13:35:10 -72.715802 0.1498 BFGS: 48 13:35:10 -72.716600 0.2200 BFGS: 49 13:35:10 -72.717793 0.2693 BFGS: 50 13:35:10 -72.719457 0.3036 BFGS: 51 13:35:10 -72.721626 0.3258 BFGS: 52 13:35:10 -72.724327 0.3365 BFGS: 53 13:35:10 -72.727595 0.3344 BFGS: 54 13:35:10 -72.731480 0.3166 BFGS: 55 13:35:10 -72.735638 0.2823 BFGS: 56 13:35:10 -72.739807 0.2344 BFGS: 57 13:35:10 -72.743955 0.1745 BFGS: 58 13:35:10 -72.748042 0.1039 BFGS: 59 13:35:10 -72.752024 0.0578 BFGS: 60 13:35:10 -72.755852 0.0782 BFGS: 61 13:35:10 -72.759480 0.1751 BFGS: 62 13:35:10 -72.762866 0.2791 BFGS: 63 13:35:11 -72.765974 0.3853 BFGS: 64 13:35:11 -72.768784 0.4881 BFGS: 65 13:35:11 -72.771287 0.5786 BFGS: 66 13:35:11 -72.773495 0.6402 BFGS: 67 13:35:11 -72.775426 0.6393 BFGS: 68 13:35:11 -72.777020 0.4927 BFGS: 69 13:35:11 -72.777618 0.2587 BFGS: 70 13:35:11 -72.777819 0.1106 BFGS: 71 13:35:11 -72.777942 0.0290 BFGS: 72 13:35:11 -72.778012 0.0130 BFGS: 73 13:35:11 -72.778070 0.0254 BFGS: 74 13:35:11 -72.778141 0.0447 BFGS: 75 13:35:11 -72.778205 0.0571 BFGS: 76 13:35:11 -72.778285 0.0628 BFGS: 77 13:35:11 -72.778424 0.0684 BFGS: 78 13:35:11 -72.778702 0.0848 BFGS: 79 13:35:11 -72.779142 0.1149 BFGS: 80 13:35:11 -72.779597 0.0867 BFGS: 81 13:35:11 -72.779826 0.0120 BFGS: 82 13:35:11 -72.779864 0.0185 BFGS: 83 13:35:11 -72.779867 0.0100 BFGS: 84 13:35:11 -72.779868 0.0056 BFGS: 85 13:35:11 -72.779873 0.0050 BFGS: 86 13:35:11 -72.779881 0.0095 BFGS: 87 13:35:11 -72.779894 0.0215 BFGS: 88 13:35:11 -72.779923 0.0405 BFGS: 89 13:35:11 -72.779989 0.0617 BFGS: 90 13:35:11 -72.780154 0.0419 BFGS: 91 13:35:11 -72.780400 0.0269 BFGS: 92 13:35:11 -72.780721 0.0385 BFGS: 93 13:35:11 -72.781087 0.0385 BFGS: 94 13:35:11 -72.781322 0.0693 BFGS: 95 13:35:11 -72.781597 0.0500 BFGS: 96 13:35:11 -72.781826 0.0093 BFGS: 97 13:35:11 -72.781967 0.0207 BFGS: 98 13:35:11 -72.782039 0.1032 BFGS: 99 13:35:11 -72.782021 0.0718 BFGS: 100 13:35:11 -72.782057 0.0352 BFGS: 101 13:35:11 -72.782058 0.0285 BFGS: 102 13:35:11 -72.782064 0.0059 BFGS: 103 13:35:11 -72.782072 0.0136 BFGS: 104 13:35:11 -72.782084 0.0374 BFGS: 105 13:35:11 -72.782092 0.0331 BFGS: 106 13:35:11 -72.782099 0.0108 BFGS: 107 13:35:11 -72.782101 0.0040 BFGS: 108 13:35:12 -72.782101 0.0011 BFGS: 109 13:35:12 -72.782101 0.0002 BFGS: 110 13:35:12 -72.782101 0.0000 BFGS: 111 13:35:12 -72.782101 0.0000 BFGS: 112 13:35:12 -72.782101 0.0000 BFGS: 113 13:35:12 -72.782101 0.0000 BFGS: 114 13:35:12 -72.782101 0.0000 BFGS: 115 13:35:12 -72.782101 0.0000 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