element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac 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: ['2.9312', '3.2802265'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 10:48:01 -11.360115 0.442713 BFGS: 1 10:48:01 -11.367726 0.398323 BFGS: 2 10:48:01 -11.396886 0.020833 BFGS: 3 10:48:01 -11.396896 0.021444 BFGS: 4 10:48:01 -11.396994 0.016365 BFGS: 5 10:48:01 -11.397020 0.006973 BFGS: 6 10:48:01 -11.397025 0.001044 BFGS: 7 10:48:01 -11.397025 0.000095 BFGS: 8 10:48:02 -11.397025 0.000005 BFGS: 9 10:48:02 -11.397025 0.000000 BFGS: 10 10:48:02 -11.397025 0.000000 Minimization converged after 10 steps. Maximum force component: 2.3722828928475647e-32 eV/Angstrom Maximum stress component: 1.2494215077951391e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.47078933e-54 3.34074127e-53 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.886936799708201, 1.118360986359615e-17, 1.23464891403652e-38], [-1.4434683998541005, 2.5001606076674494, 4.4770763959014577e-38], [-2.1678704218807503e-37, 4.606048436619272e-37, 9.509434106717348]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.85334601e-32 6.42017891e-33 7.32580156e-33] [ 2.37228289e-32 -1.02722863e-32 -1.07856310e-70]] stress = [ 1.24942151e-10 1.24942151e-10 9.53326443e-11 -8.64065425e-35 -7.48302609e-35 -4.79874857e-26] energy per atom = -2.849256273344153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0