element(s): ['Cu'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8755'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.8755, 0, 0], [0, 2.8755, 0], [0, 0, 2.8755]] ========================================= Step Time Energy fmax BFGS: 0 17:51:34 -6.871291 0.0468 BFGS: 1 17:51:34 -6.871375 0.0369 BFGS: 2 17:51:34 -6.871512 0.0003 BFGS: 3 17:51:34 -6.871512 0.0000 BFGS: 4 17:51:34 -6.871512 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.414930663511927e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.871003887549676, -2.0939048047671104e-33, -1.6785009512750468e-35], [-6.603594341082385e-34, 2.8710038875496764, 1.357793478778046e-22], [3.5033042213057084e-36, 1.3577934787777398e-22, 2.871003887549676]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 8.41493066e-12 8.41493066e-12 8.41493066e-12 -1.87017621e-29 2.49230764e-34 -3.88654439e-52] energy per atom = -3.4357558003210147 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0