element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 18:18:01 -98.203326 6.155879 BFGS: 1 18:18:01 -101.186791 1.680421 BFGS: 2 18:18:02 -101.545476 0.664932 BFGS: 3 18:18:02 -101.641368 0.376491 BFGS: 4 18:18:02 -101.657352 0.332161 BFGS: 5 18:18:02 -101.665892 0.293574 BFGS: 6 18:18:02 -101.680704 0.217504 BFGS: 7 18:18:02 -101.699993 0.212385 BFGS: 8 18:18:02 -101.716473 0.154658 BFGS: 9 18:18:02 -101.723128 0.046869 BFGS: 10 18:18:02 -101.723809 0.006817 BFGS: 11 18:18:02 -101.723838 0.000789 BFGS: 12 18:18:02 -101.723839 0.000024 BFGS: 13 18:18:02 -101.723839 0.000000 BFGS: 14 18:18:02 -101.723839 0.000000 Minimization converged after 14 steps. Maximum force component: 2.823471304036711e-10 eV/Angstrom Maximum stress component: 1.6675157577694754e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.1453234 0.1453234 0.1453234] [0.3546766 0.8546766 0.6453234] [0.8546766 0.6453234 0.3546766] [0.6453234 0.3546766 0.8546766] [0.6453234 0.6453234 0.6453234] [0.8546766 0.3546766 0.1453234] [0.3546766 0.1453234 0.8546766] [0.1453234 0.8546766 0.3546766] [0.8546766 0.8546766 0.8546766] [0.6453234 0.1453234 0.3546766] [0.1453234 0.3546766 0.6453234] [0.3546766 0.6453234 0.1453234] [0.3546766 0.3546766 0.3546766] [0.1453234 0.6453234 0.8546766] [0.6453234 0.8546766 0.1453234] [0.8546766 0.1453234 0.6453234]] cellpar = Cell([[4.526454163893576, 3.375879887647736e-37, 0.0], [-7.108223960278279e-37, 4.526454163893576, 0.0], [0.0, 0.0, 4.526454163893576]]) forces = [[-2.8234713e-10 -2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 -2.8234713e-10 2.8234713e-10] [-2.8234713e-10 2.8234713e-10 2.8234713e-10] [-2.8234713e-10 -2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 -2.8234713e-10 2.8234713e-10] [-2.8234713e-10 2.8234713e-10 2.8234713e-10] [ 2.8234713e-10 2.8234713e-10 2.8234713e-10] [-2.8234713e-10 -2.8234713e-10 2.8234713e-10] [-2.8234713e-10 2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 -2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 2.8234713e-10 2.8234713e-10] [-2.8234713e-10 -2.8234713e-10 2.8234713e-10] [-2.8234713e-10 2.8234713e-10 -2.8234713e-10] [ 2.8234713e-10 -2.8234713e-10 -2.8234713e-10]] stress = [-1.66751576e-10 -1.66751576e-10 -1.66751576e-10 0.00000000e+00 0.00000000e+00 -2.55456538e-62] energy per atom = -6.357739913597626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0