element(s): ['Co', 'Fe'] AFLOW prototype label: AB_cP2_221_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: ['2.9062'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.9062, 0, 0], [0, 2.9062, 0], [0, 0, 2.9062]] ========================================= Step Time Energy fmax BFGS: 0 12:27:34 -19.239582 4.420936 BFGS: 1 12:27:34 -19.557604 0.623632 BFGS: 2 12:27:34 -19.562040 0.135154 BFGS: 3 12:27:34 -19.562261 0.001525 BFGS: 4 12:27:35 -19.562261 0.000009 BFGS: 5 12:27:35 -19.562261 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.996257988336357e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8409448219516635, -3.299280106018079e-33, 1.792497468609212e-33], [2.7655752464993374e-33, 2.8409448219516635, 2.049220623725046e-20], [3.128226868178197e-33, 2.0492206237244624e-20, 2.8409448219516635]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.99625799e-11 4.99625799e-11 4.99625799e-11 -1.19753254e-26 2.03626173e-33 2.43086849e-49] energy per atom = -9.781130619235606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0