element(s): ['O', 'Ta'] 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: ['4.5386'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.5386, 0, 0], [0, 4.5386, 0], [0, 0, 4.5386]] ========================================= Step Time Energy fmax BFGS: 0 18:57:00 -54.164351 1.589415 BFGS: 1 18:57:00 -54.268191 1.458723 BFGS: 2 18:57:00 -54.464540 1.155726 BFGS: 3 18:57:00 -54.613819 0.830938 BFGS: 4 18:57:00 -54.712676 0.483245 BFGS: 5 18:57:00 -54.757589 0.111481 BFGS: 6 18:57:00 -54.759995 0.004871 BFGS: 7 18:57:00 -54.760000 0.000046 BFGS: 8 18:57:00 -54.760000 0.000000 BFGS: 9 18:57:00 -54.760000 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.321676908141923e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 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 7.76807717e-50 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.42752412e-51 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.404099951040866, 6.154637845464437e-33, -2.4661439437048605e-34], [7.181676221639749e-33, 4.404099951040866, -1.4493819353821261e-18], [1.6213152138125217e-34, -1.4493819353821269e-18, 4.404099951040866]]) 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 = [-6.32167691e-15 -6.32167691e-15 -6.32167691e-15 -3.96211709e-32 -7.24023994e-37 -2.35344065e-54] energy per atom = -6.845000000448753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0