element(s): ['Ag', 'Zr'] AFLOW prototype label: A2B_tI6_139_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5383', '2.6155216', '0.32626347'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Zr'] representative atom coordinates = [[0. 0. 0.32626347] [0. 0. 0. ]] spacegroup = 139 cell = [[3.5383, 0, 0], [0, 3.5383, 0], [0, 0, 9.2545]] ========================================= Step Time Energy fmax BFGS: 0 14:52:53 -25.047047 0.328885 BFGS: 1 14:52:54 -25.051174 0.310156 BFGS: 2 14:52:54 -25.080543 0.300428 BFGS: 3 14:52:54 -25.088509 0.366634 BFGS: 4 14:52:54 -25.093624 0.382597 BFGS: 5 14:52:54 -25.108808 0.400292 BFGS: 6 14:52:54 -25.124057 0.406000 BFGS: 7 14:52:54 -25.139017 0.404378 BFGS: 8 14:52:54 -25.153110 0.397807 BFGS: 9 14:52:54 -25.165910 0.387700 BFGS: 10 14:52:54 -25.177227 0.374978 BFGS: 11 14:52:54 -25.187081 0.360332 BFGS: 12 14:52:54 -25.195630 0.344392 BFGS: 13 14:52:54 -25.203119 0.327816 BFGS: 14 14:52:54 -25.209831 0.311322 BFGS: 15 14:52:54 -25.216040 0.295647 BFGS: 16 14:52:54 -25.221977 0.281469 BFGS: 17 14:52:54 -25.227809 0.269307 BFGS: 18 14:52:54 -25.233648 0.259463 BFGS: 19 14:52:54 -25.239555 0.252027 BFGS: 20 14:52:54 -25.245575 0.266751 BFGS: 21 14:52:54 -25.251719 0.284933 BFGS: 22 14:52:54 -25.257985 0.302518 BFGS: 23 14:52:54 -25.264342 0.320074 BFGS: 24 14:52:54 -25.270696 0.338452 BFGS: 25 14:52:54 -25.277052 0.357383 BFGS: 26 14:52:54 -25.283405 0.376585 BFGS: 27 14:52:54 -25.289739 0.395777 BFGS: 28 14:52:54 -25.296026 0.414687 BFGS: 29 14:52:54 -25.302230 0.433064 BFGS: 30 14:52:54 -25.308310 0.450684 BFGS: 31 14:52:55 -25.314215 0.467360 BFGS: 32 14:52:55 -25.319894 0.482948 BFGS: 33 14:52:55 -25.325287 0.497356 BFGS: 34 14:52:55 -25.330334 0.510561 BFGS: 35 14:52:55 -25.334972 0.522604 BFGS: 36 14:52:55 -25.339134 0.533599 BFGS: 37 14:52:55 -25.342758 0.543725 BFGS: 38 14:52:55 -25.345790 0.553207 BFGS: 39 14:52:55 -25.348188 0.562288 BFGS: 40 14:52:55 -25.349923 0.571193 BFGS: 41 14:52:55 -25.350974 0.580079 BFGS: 42 14:52:55 -25.351313 0.587704 BFGS: 43 14:52:55 -25.351335 0.587686 BFGS: 44 14:52:55 -25.351461 0.586138 BFGS: 45 14:52:55 -25.351645 0.583395 BFGS: 46 14:52:55 -25.352237 0.574622 BFGS: 47 14:52:56 -25.353609 0.554735 BFGS: 48 14:52:56 -25.357070 0.506436 BFGS: 49 14:52:56 -25.364473 0.404781 BFGS: 50 14:52:56 -25.376778 0.257689 BFGS: 51 14:52:56 -25.387996 0.171926 BFGS: 52 14:52:56 -25.392150 0.063356 BFGS: 53 14:52:56 -25.393105 0.017747 BFGS: 54 14:52:56 -25.393158 0.002229 BFGS: 55 14:52:56 -25.393159 0.000132 BFGS: 56 14:52:56 -25.393159 0.000011 BFGS: 57 14:52:56 -25.393159 0.000002 BFGS: 58 14:52:56 -25.393159 0.000000 BFGS: 59 14:52:56 -25.393159 0.000000 Minimization converged after 59 steps. Maximum force component: 5.880777857066569e-10 eV/Angstrom Maximum stress component: 6.494114475957429e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Zr', 'Zr'] basis = [[0. 0. 0.32739038] [0. 0. 0.67260962] [0.5 0.5 0.82739038] [0.5 0.5 0.17260962] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[3.0337049639315894, -2.158684467993198e-36, 5.795709751180038e-32], [1.6472715180666812e-36, 3.033704963931587, 9.98378200241225e-17], [4.49721972310584e-32, 1.749143630713403e-16, 12.467987426826546]]) forces = [[ 9.34832517e-33 8.25019356e-27 5.88077786e-10] [ 8.47191968e-33 -8.25019356e-27 -5.88077786e-10] [ 1.05168658e-32 8.25019824e-27 5.88077786e-10] [ 4.67416258e-33 -8.25019824e-27 -5.88077786e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.52710860e-11 3.52710860e-11 6.49411448e-11 -5.50160903e-26 3.82929993e-42 -3.06934814e-57] energy per atom = -4.232193171620321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0