element(s): ['Mg'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2446'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2446, 0, 0], [0, 4.2446, 0], [0, 0, 4.2446]] ========================================= Step Time Energy fmax BFGS: 0 15:18:53 -5.692584 1.321869 BFGS: 1 15:18:53 -5.763942 1.198198 BFGS: 2 15:18:53 -5.920537 0.895582 BFGS: 3 15:18:53 -6.034290 0.626447 BFGS: 4 15:18:53 -6.109993 0.387771 BFGS: 5 15:18:53 -6.152005 0.176780 BFGS: 6 15:18:53 -6.164159 0.019455 BFGS: 7 15:18:53 -6.164319 0.001157 BFGS: 8 15:18:53 -6.164319 0.000008 BFGS: 9 15:18:53 -6.164319 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6412921006808356e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.527170421680757, -1.817111593272105e-33, 3.929248861853366e-34], [-1.649586646207719e-32, 4.527170421680757, -1.1971606506977967e-17], [-1.9897069016292386e-34, -1.1971606506977967e-17, 4.527170421680757]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.64129210e-10 -1.64129210e-10 -1.64129210e-10 -7.87853646e-29 2.20240956e-37 -5.27818720e-55] energy per atom = -1.5410798567682682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0