element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:34:49 -93.264470 2.419935 BFGS: 1 15:34:49 -93.674809 2.245410 BFGS: 2 15:34:49 -94.141133 2.011315 BFGS: 3 15:34:49 -94.487055 1.798874 BFGS: 4 15:34:49 -94.748226 1.607004 BFGS: 5 15:34:49 -94.958395 1.432050 BFGS: 6 15:34:49 -95.139931 1.269781 BFGS: 7 15:34:49 -95.303884 1.116805 BFGS: 8 15:34:49 -95.454229 0.970826 BFGS: 9 15:34:49 -95.591417 0.830362 BFGS: 10 15:34:49 -95.714403 0.694453 BFGS: 11 15:34:49 -95.821671 0.562446 BFGS: 12 15:34:49 -95.911692 0.433864 BFGS: 13 15:34:49 -95.983068 0.308317 BFGS: 14 15:34:49 -96.034501 0.218714 BFGS: 15 15:34:49 -96.064608 0.125591 BFGS: 16 15:34:49 -96.072097 0.044474 BFGS: 17 15:34:49 -96.072530 0.029859 BFGS: 18 15:34:49 -96.073061 0.003612 BFGS: 19 15:34:49 -96.073069 0.000496 BFGS: 20 15:34:49 -96.073069 0.000030 BFGS: 21 15:34:49 -96.073069 0.000001 BFGS: 22 15:34:49 -96.073069 0.000000 Minimization converged after 22 steps. Maximum force component: 5.528105085641713e-10 eV/Angstrom Maximum stress component: 1.314667799338277e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16159888 0.16159888 0.16159888] [0.33840112 0.83840112 0.66159888] [0.83840112 0.66159888 0.33840112] [0.66159888 0.33840112 0.83840112] [0.66159888 0.66159888 0.66159888] [0.83840112 0.33840112 0.16159888] [0.33840112 0.16159888 0.83840112] [0.16159888 0.83840112 0.33840112] [0.83840112 0.83840112 0.83840112] [0.66159888 0.16159888 0.33840112] [0.16159888 0.33840112 0.66159888] [0.33840112 0.66159888 0.16159888] [0.33840112 0.33840112 0.33840112] [0.16159888 0.66159888 0.83840112] [0.66159888 0.83840112 0.16159888] [0.83840112 0.16159888 0.66159888]] cellpar = Cell([[4.69035464513691, 2.9249556262286694e-37, 0.0], [-4.316102834389625e-37, 4.69035464513691, 0.0], [0.0, 0.0, 4.69035464513691]]) forces = [[ 5.52810509e-10 5.52810509e-10 5.52810509e-10] [-5.52810509e-10 -5.52810509e-10 5.52810509e-10] [-5.52810509e-10 5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 -5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 5.52810509e-10 5.52810509e-10] [-5.52810509e-10 -5.52810509e-10 5.52810509e-10] [-5.52810509e-10 5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 -5.52810509e-10 -5.52810509e-10] [-5.52810509e-10 -5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 -5.52810509e-10 5.52810509e-10] [-5.52810509e-10 5.52810509e-10 5.52810509e-10] [-5.52810509e-10 -5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 5.52810509e-10 -5.52810509e-10] [ 5.52810509e-10 -5.52810509e-10 5.52810509e-10] [-5.52810509e-10 5.52810509e-10 5.52810509e-10]] stress = [-1.3146678e-09 -1.3146678e-09 -1.3146678e-09 0.0000000e+00 0.0000000e+00 -3.7352342e-34] energy per atom = -6.004566802387871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0