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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 15:25:45 -58.958563 0.074907 BFGS: 1 15:25:45 -58.958793 0.068667 BFGS: 2 15:25:45 -58.960000 0.000488 BFGS: 3 15:25:45 -58.960000 0.000003 BFGS: 4 15:25:46 -58.960000 0.000000 Minimization converged after 4 steps. Maximum force component: 1.055200065942753e-30 eV/Angstrom Maximum stress component: 2.5267992344352473e-11 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] [1.66913926e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[3.566999991875195, 4.506671374406776e-36, 1.7457877569145652e-36], [-4.49509605957707e-36, 3.566999991875195, 8.115545866691326e-25], [-1.5275631468884875e-36, 8.1155458666913355e-25, 3.566999991875195]]) forces = [[-3.51733355e-31 -1.17244452e-31 1.90522234e-31] [-8.50022275e-31 -7.32777824e-31 1.46555565e-31] [ 8.79333388e-32 -5.86222259e-31 4.46994472e-31] [-8.79333388e-32 1.05520007e-30 5.86222259e-32] [ 1.17244452e-31 -2.93111129e-31 -7.62088937e-31] [ 4.10355581e-31 -4.98288920e-31 1.05520007e-30] [ 5.86222259e-32 2.34488904e-31 4.68977807e-31] [ 4.10355581e-31 1.75866678e-31 -2.93111129e-31]] stress = [ 2.52679923e-11 2.52679923e-11 2.52679923e-11 -4.91088562e-27 2.09665237e-63 5.31781841e-64] energy per atom = -7.369999999987209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0