element(s): ['Al'] 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: ['3.233'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 15:46:42 -6.491948 0.662601 BFGS: 1 15:46:42 -6.510367 0.619322 BFGS: 2 15:46:42 -6.552999 0.019976 BFGS: 3 15:46:42 -6.553079 0.011889 BFGS: 4 15:46:42 -6.553126 0.001380 BFGS: 5 15:46:42 -6.553127 0.000111 BFGS: 6 15:46:42 -6.553127 0.000001 BFGS: 7 15:46:42 -6.553127 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.018565997797932e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1296531853499134, -4.891109583452576e-33, 5.2897717310105634e-33], [-1.353527608204209e-32, 3.1296531853499134, 5.896839118959379e-19], [-2.348739737103291e-33, 5.896839118959411e-19, 3.1296531853499134]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [6.01856600e-11 6.01856600e-11 6.01856600e-11 5.22459091e-27 6.29213507e-34 1.07813358e-50] energy per atom = -3.276563534723274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0