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_Wagner_2007_SiC__SM_264944083668_000 ==== 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 15:39:56 -58.958563 0.074907 BFGS: 1 15:39:57 -58.958793 0.068667 BFGS: 2 15:39:57 -58.960000 0.000487 BFGS: 3 15:39:57 -58.960000 0.000003 BFGS: 4 15:39:57 -58.960000 0.000000 Minimization converged after 4 steps. Maximum force component: 1.1431334067410465e-30 eV/Angstrom Maximum stress component: 2.4984067648103118e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.15555796e-33 0.00000000e+00] [0.00000000e+00 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([[3.566999998021485, -1.4398364809721885e-33, 6.249541395707634e-33], [2.8796259302847827e-34, 3.566999998021485, 1.8502465048663512e-20], [-2.808299029629454e-34, 1.8502465048661785e-20, 3.566999998021485]]) forces = [[-2.34488904e-31 2.34488904e-31 2.41816682e-31] [-2.90339047e-65 5.55079202e-31 9.37955616e-31] [ 6.86979211e-32 -4.30846921e-31 -4.39666695e-31] [-6.77819488e-32 -1.75866678e-31 2.63800017e-31] [ 1.46555565e-31 3.51733356e-31 1.75866678e-31] [ 3.51733356e-31 -7.62088938e-31 3.81044469e-31] [ 8.79333390e-32 -1.14313341e-30 -1.26404175e-31] [ 3.51733356e-31 -4.98288921e-31 2.34488904e-31]] stress = [ 2.49840676e-11 2.49840676e-11 2.49840676e-11 -1.29837293e-26 -1.20712981e-60 -2.47894258e-61] energy per atom = -7.369999999995965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0