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_1959MedCutoff_Na__MO_636041334617_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 18:01:14 -2.182278 0.2534 BFGS: 1 18:01:14 -2.184969 0.2421 BFGS: 2 18:01:14 -2.210699 0.1096 BFGS: 3 18:01:14 -2.218054 0.0142 BFGS: 4 18:01:14 -2.218191 0.0007 BFGS: 5 18:01:14 -2.218191 0.0000 BFGS: 6 18:01:14 -2.218191 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3087468052830146e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.322974463949161, -1.4847936193560176e-32, -1.2050327017756848e-33], [-1.8141211533569138e-32, 4.322974463949161, 2.3062303583566906e-17], [3.998483030296805e-33, 2.3062303583566906e-17, 4.322974463949161]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.30874681e-10 -1.30874681e-10 -1.30874681e-10 -4.31635309e-27 8.24451538e-35 8.95455463e-52] energy per atom = -1.1090954221939546 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0