element(s): ['Ni', 'Zr'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9594'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.9594, 0, 0], [0, 6.9594, 0], [0, 0, 6.9594]] ========================================= Step Time Energy fmax BFGS: 0 14:50:48 -138.202243 0.552683 BFGS: 1 14:50:48 -138.215205 0.541712 BFGS: 2 14:50:48 -138.291202 0.471319 BFGS: 3 14:50:48 -138.356521 0.399344 BFGS: 4 14:50:48 -138.410926 0.325783 BFGS: 5 14:50:48 -138.454177 0.250632 BFGS: 6 14:50:49 -138.486036 0.173886 BFGS: 7 14:50:49 -138.506263 0.095541 BFGS: 8 14:50:49 -138.514617 0.015589 BFGS: 9 14:50:49 -138.514843 0.000188 BFGS: 10 14:50:49 -138.514843 0.000000 BFGS: 11 14:50:49 -138.514843 0.000000 Minimization converged after 11 steps. Maximum force component: 2.2524693250786674e-31 eV/Angstrom Maximum stress component: 6.120463965248739e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.33826834e-33 3.36973425e-33] [2.88889492e-33 6.01429277e-33 5.00000000e-01] [5.97038283e-33 5.00000000e-01 1.51762528e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.852825820635955, 4.109903322405487e-35, -2.718801123960733e-34], [-1.1182702435219661e-33, 6.852825820635955, -6.340769203714634e-18], [2.8762088274179926e-34, -6.340769203714632e-18, 6.852825820635955]]) forces = [[ 2.42964397e-66 1.40779333e-32 1.12623466e-31] [ 1.40779333e-32 9.85455330e-32 8.44675997e-32] [-5.63117331e-32 -1.12623466e-31 2.11168999e-31] [ 2.81558666e-32 -4.22337998e-32 1.40779333e-31] [ 2.81558666e-32 2.11168999e-32 -1.95390036e-50] [ 7.03896664e-32 -1.40779333e-32 1.26701400e-31] [ 4.22337998e-32 -5.63117331e-32 -8.44675997e-32] [-4.49531679e-66 4.92727665e-32 8.44675997e-32] [-4.22337998e-32 9.85455330e-32 1.12623466e-31] [ 1.78536363e-65 -9.85455330e-32 4.22337998e-32] [ 8.44675997e-32 7.03896664e-32 -1.40779333e-31] [-7.03896664e-32 -4.22337998e-32 1.12623466e-31] [-1.40779333e-32 1.40779333e-32 1.40779333e-31] [ 4.92727665e-32 7.03896664e-33 -4.22337998e-32] [ 3.51948332e-32 -2.25246933e-31 1.40779333e-31] [-2.81558666e-32 8.44675997e-32 1.12623466e-31] [ 7.03896664e-33 -1.44298816e-31 -5.80714748e-32] [ 2.11168999e-32 8.09481164e-32 -1.40779333e-32] [ 2.28766416e-32 8.79870830e-34 -8.09481164e-32] [-5.19123790e-32 6.33506998e-32 3.51948332e-33] [-8.44675997e-32 -4.92727665e-32 1.40779333e-32] [-2.81558666e-32 8.79870830e-32 -1.75974166e-32] [-7.03896664e-32 1.26701400e-31 6.33506998e-32] [ 3.51948332e-32 -5.63117331e-32 -1.58376749e-32]] stress = [ 6.12046397e-13 6.12046397e-13 6.12046397e-13 6.85731900e-31 -9.11751695e-64 1.53311188e-62] energy per atom = -5.771451786589888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0