element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 16:33:33 -43.796222 3.429594 BFGS: 1 16:33:33 -44.269803 3.017900 BFGS: 2 16:33:33 -44.692288 2.618683 BFGS: 3 16:33:33 -45.056422 2.239741 BFGS: 4 16:33:34 -45.365182 1.880235 BFGS: 5 16:33:34 -45.621424 1.539360 BFGS: 6 16:33:34 -45.827883 1.216338 BFGS: 7 16:33:34 -45.987181 0.910423 BFGS: 8 16:33:35 -46.101829 0.620895 BFGS: 9 16:33:35 -46.174234 0.347064 BFGS: 10 16:33:35 -46.206700 0.088264 BFGS: 11 16:33:35 -46.209035 0.003322 BFGS: 12 16:33:36 -46.209039 0.000034 BFGS: 13 16:33:36 -46.209039 0.000000 BFGS: 14 16:33:36 -46.209039 0.000000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.788139118125797e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.53411445e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [8.77534958e-66 1.42657961e-33 5.00000000e-01]] cellpar = Cell([[4.32010648286281, -6.961407910937294e-33, 2.009442391475677e-32], [-2.6574363131621356e-32, 4.32010648286281, -3.714642958338247e-17], [-4.322361587457996e-32, -3.7146429583382396e-17, 4.32010648286281]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.78813912e-15 -4.78813912e-15 -4.78813912e-15 9.03416780e-31 4.29972164e-36 -8.87420512e-53] energy per atom = -5.776129835449683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0