element(s): ['Ni', 'Pt'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6072'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Pt'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6072, 0, 0], [0, 3.6072, 0], [0, 0, 3.6072]] ========================================= Step Time Energy fmax BFGS: 0 15:55:52 -19.617416 0.356387 BFGS: 1 15:55:52 -19.622455 0.303336 BFGS: 2 15:55:52 -19.635119 0.018511 BFGS: 3 15:55:52 -19.635164 0.000833 BFGS: 4 15:55:52 -19.635164 0.000002 BFGS: 5 15:55:53 -19.635164 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.975696029064677e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Pt'] basis = [[0. 0.5 0.5] [0.5 1. 0.5] [0.5 0.5 1. ] [0. 1. 1. ]] cellpar = Cell([[3.5778011060055794, 4.5952669735511064e-33, 3.433187472176022e-36], [3.966442896094682e-33, 3.5778011060055794, 3.351653026977744e-19], [-8.548205047080861e-38, 3.3516530269777337e-19, 3.5778011060055794]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.97569603e-11 -1.97569603e-11 -1.97569603e-11 3.35477031e-30 -1.20364408e-34 1.34969953e-53] energy per atom = -4.908790902389327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0