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 16:25:51 -58.958563 0.074907 BFGS: 1 16:25:51 -58.958793 0.068667 BFGS: 2 16:25:51 -58.960000 0.000488 BFGS: 3 16:25:51 -58.960000 0.000003 BFGS: 4 16:25:51 -58.960000 0.000000 Minimization converged after 4 steps. Maximum force component: 3.8837224649281905e-31 eV/Angstrom Maximum stress component: 2.5271321201192307e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.28394185e-34 0.00000000e+00 4.10486598e-33] [3.20988462e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.35819270e-33] [5.00000000e-01 0.00000000e+00 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, 3.6053141435387223e-37, -4.873891043867695e-38], [-3.4887552263342e-38, 3.5669999918751967, -2.204828345641114e-25], [-9.665321264144966e-37, -2.204828345636903e-25, 3.5669999918751967]]) forces = [[ 5.86222259e-32 3.88372246e-31 -8.79333388e-32] [ 1.46555565e-31 -2.34488904e-31 2.12505569e-31] [ 1.46555565e-31 -1.17244452e-31 -8.79333388e-32] [ 2.63800016e-31 3.66388912e-32 1.17244452e-31] [-3.22422242e-31 2.34488904e-31 -6.59500041e-32] [-5.12944476e-32 -1.17244452e-31 -2.34488904e-31] [-2.93111129e-32 8.79333388e-32 -2.93111129e-32] [ 1.17244452e-31 -5.86222259e-32 1.17244452e-31]] stress = [ 2.52713212e-11 2.52713212e-11 2.52713212e-11 -4.68654430e-27 -7.66501217e-64 -2.09837798e-64] 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