element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 20:54:27 -58.271880 1.096845 BFGS: 1 20:54:27 -58.321896 1.030844 BFGS: 2 20:54:27 -58.460239 0.812296 BFGS: 3 20:54:27 -58.565233 0.586331 BFGS: 4 20:54:27 -58.635641 0.350387 BFGS: 5 20:54:27 -58.669650 0.100626 BFGS: 6 20:54:27 -58.672577 0.004185 BFGS: 7 20:54:27 -58.672582 0.000047 BFGS: 8 20:54:27 -58.672582 0.000000 BFGS: 9 20:54:27 -58.672582 0.000000 Minimization converged after 9 steps. Maximum force component: 4.440825084190364e-31 eV/Angstrom Maximum stress component: 1.2558595757679488e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.003139259365328, -7.106550678849314e-33, 6.40337298269681e-33], [2.9294025474285412e-33, 4.003139259365328, 6.374146641038313e-18], [-2.3853122682447277e-33, 6.374146641038323e-18, 4.003139259365328]]) forces = [[-1.31580002e-31 -1.97370004e-31 6.57900012e-32] [ 2.46712505e-31 -1.97370004e-31 -3.14269693e-49] [-1.31580002e-31 -6.28539386e-49 -3.94740007e-31] [ 9.86850019e-32 1.31580002e-31 6.57900012e-32] [-7.40137514e-32 -3.28950006e-31 -5.23782822e-49] [-1.97370004e-31 -7.81256265e-32 -3.28950006e-32] [ 1.72698753e-31 -7.07106809e-49 -4.44082508e-31] [-3.12502506e-31 6.57900012e-32 -3.28950006e-31]] stress = [-1.25585958e-14 -1.25585958e-14 -1.25585958e-14 -3.37607298e-30 2.56388067e-34 3.30686971e-50] energy per atom = -7.334072703899329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0