element(s): ['Ag', 'Pt'] 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: ['3.9751'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.9751, 0, 0], [0, 3.9751, 0], [0, 0, 3.9751]] ========================================= Step Time Energy fmax BFGS: 0 17:05:04 -20.279360 0.281393 BFGS: 1 17:05:05 -20.282336 0.212319 BFGS: 2 17:05:05 -20.286345 0.005322 BFGS: 3 17:05:05 -20.286348 0.000105 BFGS: 4 17:05:05 -20.286348 0.000000 BFGS: 5 17:05:05 -20.286348 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.727028906148976e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Pt', 'Pt', 'Pt'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.991696284845937, -2.057893996906338e-32, 3.7095491434270644e-33], [1.4402977670385094e-32, 3.991696284845937, 3.446431762705669e-20], [8.229110024927034e-33, 3.446431762705256e-20, 3.991696284845937]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.72702891e-14 -3.72702891e-14 -3.72702891e-14 4.44498975e-30 -8.05812958e-36 5.08174900e-52] energy per atom = -5.071587014233368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0