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_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 21:07:53 -58.958563 0.074907 BFGS: 1 21:07:53 -58.958793 0.068667 BFGS: 2 21:07:53 -58.960000 0.000488 BFGS: 3 21:07:53 -58.960000 0.000003 BFGS: 4 21:07:53 -58.960000 0.000000 Minimization converged after 4 steps. Maximum force component: 6.008778153285124e-31 eV/Angstrom Maximum stress component: 2.5271321201192317e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.18271915e-33 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 4.23704336e-33 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([[3.5669999918751967, -4.118616976206024e-40, 6.74919565928938e-38], [3.045092932053603e-42, 3.5669999918751967, -4.96925190042503e-25], [-1.0294571476056363e-36, -4.969251900402534e-25, 3.5669999918751967]]) forces = [[ 5.27600033e-31 1.61211121e-31 -2.24586115e-56] [-2.34488904e-31 1.46555565e-32 1.83194456e-31] [ 2.93111129e-31 -8.79333388e-32 8.79333388e-32] [ 2.93111129e-32 1.20908341e-31 1.46555565e-32] [-8.79333388e-32 -1.46555565e-32 -3.15094464e-31] [-1.68538899e-31 2.34488904e-31 1.17244452e-31] [-4.25011138e-31 4.39666694e-32 6.00877815e-31] [-1.17244452e-31 1.61211121e-31 2.34488904e-31]] stress = [2.52713212e-11 2.52713212e-11 2.52713212e-11 1.68427559e-26 9.86844404e-64 4.39025917e-67] energy per atom = -7.369999999987207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0