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_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_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 15:17:49 -11.343567 0.5188 BFGS: 1 15:17:49 -11.353139 0.4724 BFGS: 2 15:17:49 -11.389806 0.1293 BFGS: 3 15:17:49 -11.391136 0.0358 BFGS: 4 15:17:49 -11.391189 0.0411 BFGS: 5 15:17:49 -11.391376 0.0474 BFGS: 6 15:17:49 -11.391590 0.0401 BFGS: 7 15:17:49 -11.391749 0.0181 BFGS: 8 15:17:49 -11.391786 0.0047 BFGS: 9 15:17:49 -11.391789 0.0006 BFGS: 10 15:17:49 -11.391789 0.0000 BFGS: 11 15:17:49 -11.391789 0.0000 BFGS: 12 15:17:49 -11.391789 0.0000 BFGS: 13 15:17:49 -11.391789 0.0000 Minimization converged after 13 steps. Maximum force component: 5.9452395238756225e-33 eV/Angstrom Maximum stress component: 1.7591565885032e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[2.894010797161546, 3.3736964920581523e-18, -8.044978596341553e-38], [-1.447005398580773, 2.506286869168354, -3.0230202596847493e-37], [-6.003588888380854e-37, 8.159720623073117e-36, 9.404081657046222]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.94523952e-33 5.14872846e-33 1.88662526e-34] [ 5.94523952e-33 -5.14872846e-33 5.38391678e-70]] stress = [-1.75915659e-11 -1.75915659e-11 4.50607949e-13 -8.71609668e-35 -1.50967223e-34 2.24086361e-27] energy per atom = -2.847941422413473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0