element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:28:47 -29.323456 0.387505 BFGS: 1 15:28:47 -29.327310 0.308529 BFGS: 2 15:28:47 -29.333829 0.009719 BFGS: 3 15:28:47 -29.333835 0.000233 BFGS: 4 15:28:47 -29.333835 0.000000 BFGS: 5 15:28:47 -29.333835 0.000000 Minimization converged after 5 steps. Maximum force component: 8.980650297034956e-52 eV/Angstrom Maximum stress component: 2.684043677982875e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[2.11980815e-36 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4513408879362713, -5.3334926917700345e-18, 6.898732535634925e-52], [-1.2256704439681356, 2.122923482288313, 9.733324318443485e-42], [-6.097530414268477e-45, -2.202426236143605e-37, 8.333199999999998]]) forces = [[ 6.57127974e-97 2.37354436e-89 -8.98065030e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.57127974e-97 -2.37354436e-89 8.98065030e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.68404368e-13 -2.68404368e-13 6.36676210e-32 -1.05621518e-46 1.82929549e-46 -4.44040129e-30] energy per atom = -7.333458714361698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0