element(s): ['Ti'] 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: ['4.2228'] model name: EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2228, 0, 0], [0, 4.2228, 0], [0, 0, 4.2228]] ========================================= Step Time Energy fmax BFGS: 0 16:19:58 -21.145005 0.052649 BFGS: 1 16:19:58 -21.145121 0.049979 BFGS: 2 16:19:58 -21.146425 0.016548 BFGS: 3 16:19:58 -21.146683 0.008898 BFGS: 4 16:19:58 -21.146835 0.004056 BFGS: 5 16:19:58 -21.146887 0.001017 BFGS: 6 16:19:58 -21.146890 0.000196 BFGS: 7 16:19:58 -21.146890 0.000014 BFGS: 8 16:19:58 -21.146890 0.000000 BFGS: 9 16:19:58 -21.146890 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0648422888043669e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.54448642e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.60527290e-35]] cellpar = Cell([[4.182010457576927, 2.815216672633839e-32, 1.949447672786227e-33], [3.237307038224637e-32, 4.182010457576927, 1.3485856397872096e-18], [1.6077002384103226e-33, 1.3485856397872094e-18, 4.182010457576927]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.06484229e-11 -1.06484229e-11 -1.06484229e-11 -2.61237437e-28 -4.58837616e-37 -3.54833085e-54] energy per atom = -5.286722472720394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0