element(s): ['Fe', 'Ni'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5687'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.5687, 0, 0], [0, 3.5687, 0], [0, 0, 3.5687]] ========================================= Step Time Energy fmax BFGS: 0 13:20:06 -17.699284 0.324890 BFGS: 1 13:20:06 -17.703505 0.281480 BFGS: 2 13:20:06 -17.716305 0.002579 BFGS: 3 13:20:07 -17.716306 0.000010 BFGS: 4 13:20:07 -17.716306 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.915540872326899e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Ni', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.5374596678476897, -1.6882380375730047e-36, 2.4415483365130525e-33], [-1.936354562290724e-36, 3.5374596678476897, 5.505328205772322e-20], [1.8564101386159504e-34, 5.505328205772322e-20, 3.5374596678476897]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.91554087e-11 5.91554087e-11 5.91554087e-11 -1.31343798e-26 0.00000000e+00 9.21070071e-64] energy per atom = -4.42907644227798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0