element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 17:26:10 -58.948466 0.2103 BFGS: 1 17:26:10 -58.950284 0.1932 BFGS: 2 17:26:10 -58.959996 0.0040 BFGS: 3 17:26:10 -58.960000 0.0001 BFGS: 4 17:26:10 -58.960000 0.0000 BFGS: 5 17:26:10 -58.960000 0.0000 Minimization converged after 5 steps. Maximum force component: 2.9224647831295496e-31 eV/Angstrom Maximum stress component: 3.1563833304254467e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.49383587e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.5564776670208342, -6.008364608430561e-40, -8.642715692475989e-33], [5.7762725006794285e-34, 3.5564776670208342, -2.81156043548889e-23], [4.5509099884617535e-35, -2.811560435517772e-23, 3.5564776670208342]]) forces = [[-1.24204753e-31 -1.60278928e-31 1.16898591e-31] [ 2.04572535e-31 2.92246478e-32 1.45209969e-31] [-1.60735563e-31 1.31510915e-31 1.02286267e-31] [ 2.92246478e-31 -1.75347887e-31 3.28777288e-32] [-1.46123239e-32 5.84492957e-32 -2.52062588e-31] [-6.57554576e-32 1.46123239e-32 -2.33797183e-31] [-9.49801055e-32 1.26031294e-31 -1.38817077e-31] [-7.30616196e-32 -2.55715669e-32 -2.19184859e-31]] stress = [-3.15638333e-14 -3.15638333e-14 -3.15638333e-14 7.92683961e-30 3.04530159e-35 -7.60799825e-51] energy per atom = -7.370000000031981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0