element(s): ['Ag'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.933', '1.6373338'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.933, 0, 0], [-1.4665, 2.5400525092998, 0], [0, 0, 4.8023]] ========================================= Step Time Energy fmax BFGS: 0 14:45:04 -5.665032 0.5372 BFGS: 1 14:45:04 -5.674826 0.4502 BFGS: 2 14:45:04 -5.691317 0.0975 BFGS: 3 14:45:04 -5.691719 0.0646 BFGS: 4 14:45:04 -5.691810 0.0610 BFGS: 5 14:45:04 -5.692335 0.0018 BFGS: 6 14:45:04 -5.692335 0.0000 BFGS: 7 14:45:04 -5.692335 0.0000 BFGS: 8 14:45:04 -5.692335 0.0000 Minimization converged after 8 steps. Maximum force component: 1.7850271813889942e-32 eV/Angstrom Maximum stress component: 2.0101019072963706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.8963721957266726, -4.030735286887236e-18, -1.3299573873253134e-36], [-1.4481860978633363, 2.5083319003142135, 1.746874555768597e-36], [3.34396084052755e-36, 2.0058886699620913e-35, 4.679272479218672]]) forces = [[ 1.78502718e-32 -1.03058592e-32 2.40318693e-33] [-1.78502718e-32 1.03058592e-32 -2.40318693e-33]] stress = [-1.23140778e-11 -1.23140778e-11 -2.01010191e-11 5.25081996e-34 3.03156232e-34 -5.43046469e-27] energy per atom = -2.846161613684906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0