element(s): ['Pt', 'Ti'] AFLOW prototype label: AB3_cP8_223_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: ['5.14'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.14, 0, 0], [0, 5.14, 0], [0, 0, 5.14]] ========================================= Step Time Energy fmax BFGS: 0 12:39:33 -39.718517 0.170621 BFGS: 1 12:39:33 -39.719716 0.157163 BFGS: 2 12:39:33 -39.726500 0.002508 BFGS: 3 12:39:33 -39.726502 0.000038 BFGS: 4 12:39:34 -39.726502 0.000000 Minimization converged after 4 steps. Maximum force component: 4.240255430426245e-32 eV/Angstrom Maximum stress component: 5.496647832485593e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[5.160155847840805, -1.5216488379664442e-32, -1.542185825772481e-32], [-3.5011048878583674e-32, 5.160155847840805, 4.049092932957133e-18], [-2.061674498067778e-33, 4.0490929329571374e-18, 5.160155847840805]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.24025543e-32 -1.06006386e-32 -1.06006386e-32] [ 4.24025543e-32 1.06006386e-32 5.30031929e-33] [-2.83460980e-64 4.24025543e-32 -1.06006386e-32] [ 2.83460980e-64 -4.24025543e-32 1.06006386e-32] [-5.30031929e-33 -5.30031929e-33 -4.15907697e-51] [ 1.06006386e-32 5.30031929e-33 4.15907697e-51]] stress = [-5.49664783e-10 -5.49664783e-10 -5.49664783e-10 -9.20152380e-27 -1.22467315e-58 5.19503446e-58] energy per atom = -4.9658127565812595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0