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_WuTrinkle_2009_CuAg__MO_270337113239_005 ==== 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 16:10:40 -11.343537 0.519434 BFGS: 1 16:10:40 -11.353104 0.471754 BFGS: 2 16:10:40 -11.389751 0.129710 BFGS: 3 16:10:40 -11.391066 0.034750 BFGS: 4 16:10:40 -11.391120 0.041580 BFGS: 5 16:10:40 -11.391274 0.047107 BFGS: 6 16:10:40 -11.391504 0.041375 BFGS: 7 16:10:40 -11.391659 0.022952 BFGS: 8 16:10:40 -11.391717 0.006675 BFGS: 9 16:10:40 -11.391724 0.000458 BFGS: 10 16:10:40 -11.391724 0.000057 BFGS: 11 16:10:40 -11.391724 0.000000 BFGS: 12 16:10:40 -11.391724 0.000000 Minimization converged after 12 steps. Maximum force component: 1.4489117720919852e-32 eV/Angstrom Maximum stress component: 1.8931185062360064e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.33220146e-52 1.06644029e-51 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.8939668447566285, 1.4862763870904068e-17, 1.1961412801989947e-36], [-1.4469834223783142, 2.506248805269137, 2.4043052789677375e-36], [6.520133260997592e-36, 1.5217798739406535e-35, 9.403975053159181]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.94514923e-33 -5.14865026e-33 -1.44891177e-32] [-6.68829289e-33 3.86148770e-33 1.86147138e-69]] stress = [-1.89311851e-10 -1.89311851e-10 -1.30665029e-10 -8.71632786e-35 -1.50971227e-34 -2.98157325e-26] energy per atom = -2.826188169798384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0