element(s): ['Na'] 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: ['4.1144'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.1144, 0, 0], [0, 4.1144, 0], [0, 0, 4.1144]] ========================================= Step Time Energy fmax BFGS: 0 16:15:19 -1.922709 0.393785 BFGS: 1 16:15:19 -1.929176 0.372705 BFGS: 2 16:15:19 -1.972971 0.210477 BFGS: 3 16:15:19 -1.994267 0.091551 BFGS: 4 16:15:19 -2.000669 0.018079 BFGS: 5 16:15:19 -2.000880 0.003064 BFGS: 6 16:15:20 -2.000887 0.000051 BFGS: 7 16:15:20 -2.000887 0.000000 BFGS: 8 16:15:20 -2.000887 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7782724334871278e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.427487515061631, 5.013505585932917e-32, -3.37769410996617e-32], [1.7239184222042666e-32, 4.427487515061631, 2.5615146916156346e-17], [-1.9260215515079412e-32, 2.5615146916156358e-17, 4.427487515061631]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.77827243e-13 1.77827243e-13 1.77827243e-13 5.04629365e-30 -5.23991839e-35 -3.50601153e-51] energy per atom = -1.000443370324443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0