element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:45:23 -59.449773 1.3013 BFGS: 1 16:45:23 -59.495704 1.1660 BFGS: 2 16:45:23 -59.593657 0.7837 BFGS: 3 16:45:23 -59.652155 0.3733 BFGS: 4 16:45:23 -59.668763 0.1119 BFGS: 5 16:45:24 -59.669009 0.1118 BFGS: 6 16:45:24 -59.669541 0.1119 BFGS: 7 16:45:24 -59.671175 0.1125 BFGS: 8 16:45:24 -59.674700 0.1630 BFGS: 9 16:45:24 -59.678454 0.2122 BFGS: 10 16:45:24 -59.682529 0.2471 BFGS: 11 16:45:24 -59.686846 0.2754 BFGS: 12 16:45:24 -59.691339 0.2993 BFGS: 13 16:45:24 -59.695962 0.3207 BFGS: 14 16:45:24 -59.700682 0.3401 BFGS: 15 16:45:24 -59.705475 0.3582 BFGS: 16 16:45:24 -59.710325 0.3752 BFGS: 17 16:45:24 -59.715219 0.3911 BFGS: 18 16:45:24 -59.720146 0.4062 BFGS: 19 16:45:24 -59.725094 0.4204 BFGS: 20 16:45:24 -59.730050 0.4337 BFGS: 21 16:45:24 -59.735003 0.4461 BFGS: 22 16:45:24 -59.739937 0.4577 BFGS: 23 16:45:24 -59.744838 0.4683 BFGS: 24 16:45:24 -59.749689 0.4778 BFGS: 25 16:45:24 -59.754476 0.4863 BFGS: 26 16:45:24 -59.759178 0.4934 BFGS: 27 16:45:24 -59.763782 0.4991 BFGS: 28 16:45:24 -59.768267 0.5032 BFGS: 29 16:45:25 -59.772620 0.5053 BFGS: 30 16:45:25 -59.776825 0.5051 BFGS: 31 16:45:25 -59.780874 0.5020 BFGS: 32 16:45:25 -59.784774 0.4953 BFGS: 33 16:45:25 -59.788547 0.4837 BFGS: 34 16:45:25 -59.792240 0.4655 BFGS: 35 16:45:25 -59.795968 0.4375 BFGS: 36 16:45:25 -59.799952 0.3935 BFGS: 37 16:45:25 -59.804677 0.3171 BFGS: 38 16:45:25 -59.810531 0.1659 BFGS: 39 16:45:25 -59.814067 0.0606 BFGS: 40 16:45:25 -59.815745 0.0182 BFGS: 41 16:45:25 -59.816093 0.0195 BFGS: 42 16:45:25 -59.816114 0.0134 BFGS: 43 16:45:25 -59.816120 0.0107 BFGS: 44 16:45:25 -59.816137 0.0104 BFGS: 45 16:45:25 -59.816153 0.0063 BFGS: 46 16:45:25 -59.816162 0.0046 BFGS: 47 16:45:25 -59.816164 0.0033 BFGS: 48 16:45:25 -59.816166 0.0035 BFGS: 49 16:45:25 -59.816168 0.0049 BFGS: 50 16:45:25 -59.816174 0.0054 BFGS: 51 16:45:26 -59.816185 0.0064 BFGS: 52 16:45:26 -59.816197 0.0065 BFGS: 53 16:45:26 -59.816203 0.0024 BFGS: 54 16:45:26 -59.816204 0.0005 BFGS: 55 16:45:26 -59.816204 0.0002 BFGS: 56 16:45:26 -59.816204 0.0000 BFGS: 57 16:45:26 -59.816204 0.0000 BFGS: 58 16:45:26 -59.816204 0.0000 BFGS: 59 16:45:26 -59.816204 0.0000 Minimization converged after 59 steps. Maximum force component: 4.273804643517565e-10 eV/Angstrom Maximum stress component: 2.452901897550696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16658697e-01 2.50000000e-01] [0.00000000e+00 8.33413035e-02 2.50000000e-01] [1.36366165e-34 9.16658697e-01 7.50000000e-01] [7.58366149e-35 5.83341303e-01 7.50000000e-01] [5.00000000e-01 9.16658697e-01 2.50000000e-01] [5.00000000e-01 5.83341303e-01 2.50000000e-01] [5.00000000e-01 4.16658697e-01 7.50000000e-01] [5.00000000e-01 8.33413035e-02 7.50000000e-01]] cellpar = Cell([[2.4175060078044197, 2.5857449793195455e-37, 0.0], [-1.1901259473418829e-36, 4.18724007578984, 0.0], [0.0, 0.0, 6.7205529803874136]]) forces = [[-1.21472992e-46 4.27380464e-10 3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 3.54564779e-11] [-8.93941865e-32 4.27380464e-10 -3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 -3.54564779e-11] [-1.21472992e-46 4.27380464e-10 3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 3.54564779e-11] [-1.21472992e-46 4.27380464e-10 -3.54564779e-11] [ 7.44951554e-32 -4.27380464e-10 -3.54564779e-11]] stress = [-2.45290190e-10 -1.79319976e-10 5.12623044e-11 0.00000000e+00 0.00000000e+00 -4.87062874e-33] energy per atom = -7.477025470957427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.