element(s): ['Fe', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6153'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 11:46:25 -103.150859 0.517172 BFGS: 1 11:46:25 -103.162217 0.507641 BFGS: 2 11:46:25 -103.233512 0.442885 BFGS: 3 11:46:25 -103.295058 0.377652 BFGS: 4 11:46:25 -103.346779 0.311858 BFGS: 5 11:46:25 -103.388583 0.245410 BFGS: 6 11:46:25 -103.420364 0.178195 BFGS: 7 11:46:25 -103.441997 0.110079 BFGS: 8 11:46:25 -103.453337 0.040932 BFGS: 9 11:46:25 -103.455133 0.000544 BFGS: 10 11:46:25 -103.455133 0.000003 BFGS: 11 11:46:25 -103.455133 0.000000 Minimization converged after 11 steps. Maximum force component: 1.403961913133447e-31 eV/Angstrom Maximum stress component: 1.6765064239953907e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.42031576e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.508738420594057, -2.6899668770283578e-33, 1.132583083509675e-32], [9.428908801242892e-34, 6.508738420594057, -1.4234249176573852e-17], [4.349016232880842e-33, -1.4234249176573852e-17, 6.508738420594057]]) forces = [[-8.37780844e-32 1.01118685e-31 3.34276646e-32] [-8.35691615e-34 -4.01131975e-32 7.09815565e-32] [-1.40396191e-31 6.68553292e-33 -1.46208889e-50] [ 6.68553292e-33 8.35691615e-33 -5.01414969e-33] [-3.34276646e-32 4.67987304e-32 3.34276646e-33] [ 1.23682359e-31 -1.13654060e-31 6.68553292e-33] [ 4.34559640e-32 1.00282994e-32 3.34276646e-32] [ 8.02263950e-32 1.37053425e-31 1.00282994e-31] [ 2.00565988e-32 1.33710658e-32 -6.68553292e-33] [-1.33710658e-32 -3.34276646e-33 7.31044446e-51] [-1.33710658e-32 9.50357780e-50 -4.34559640e-32] [ 6.68553292e-33 -1.33710658e-32 4.01131975e-32] [ 1.50424491e-32 6.68553292e-33 3.34276646e-32] [-2.67421317e-32 1.33710658e-32 2.67421317e-32] [ 1.33710658e-32 2.74141667e-50 -1.25353742e-32] [ 6.68553292e-33 1.58781407e-32 -1.67138323e-32] [-1.33710658e-32 2.67421317e-32 1.27025125e-31] [-6.68553292e-33 2.67421317e-32 1.33710658e-32] [-1.00282994e-32 -8.60762363e-32 -3.34276646e-32] [-3.65573937e-65 -1.33710658e-32 -5.18128801e-32] [ 6.68553292e-33 1.33710658e-32 -1.33710658e-32] [-2.00565988e-32 -2.33993652e-32 -5.84984130e-33] [-6.68553292e-33 1.67138323e-32 -1.33710658e-32] [ 1.00282994e-32 1.58781407e-32 -3.00848981e-32]] stress = [ 1.67650642e-11 1.67650642e-11 1.67650642e-11 -2.95278920e-27 9.69852230e-35 4.67192379e-51] energy per atom = -4.3106305487548005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0