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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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 13:01:29 -100.805585 0.124414 BFGS: 1 13:01:29 -100.806236 0.119810 BFGS: 2 13:01:29 -100.814483 0.001346 BFGS: 3 13:01:29 -100.814484 0.000013 BFGS: 4 13:01:30 -100.814484 0.000000 Minimization converged after 4 steps. Maximum force component: 2.7233772493413576e-31 eV/Angstrom Maximum stress component: 9.553639189341779e-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 = [[3.85181537e-34 6.41980619e-34 8.32514904e-34] [1.28396099e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.50308126e-34] [5.00000000e-01 2.56798738e-34 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([[6.628398345168915, -1.2201689470541706e-36, 2.76356542814778e-37], [1.22027978353833e-36, 6.628398345168915, 8.250529776084639e-27], [9.17261546471179e-39, 8.25052977607586e-27, 6.628398345168915]]) forces = [[-5.10633234e-33 9.78713699e-33 -5.95738773e-33] [-5.10633234e-33 -3.14890494e-32 -8.51055390e-34] [-1.70211078e-32 -1.70211078e-32 5.10633234e-33] [-1.06381924e-32 -9.99990084e-33 -5.10633234e-33] [ 2.65954810e-33 3.19145771e-33 -1.19147755e-32] [ 1.70211078e-33 -1.06381924e-32 7.87226236e-33] [-8.51055390e-34 2.76593002e-32 4.25527695e-34] [ 4.25527695e-33 8.51055390e-33 -1.50929354e-32] [-5.44675450e-32 6.27653350e-32 -2.72337725e-32] [-2.03046550e-68 -1.12339312e-31 2.72337725e-31] [ 2.72337725e-32 2.72337725e-32 2.04253294e-31] [-1.08935090e-31 5.44675450e-32 -1.02126647e-31] [-9.53182037e-32 1.08935090e-31 -2.17870180e-31] [-7.48928744e-32 -6.80844312e-32 -4.42548803e-32] [ 2.17870180e-31 -4.42548803e-32 -1.97444851e-31] [ 5.44675450e-32 5.44675450e-32 -1.22551976e-31] [ 2.72337725e-32 3.06379941e-32 2.72337725e-32] [-9.19139822e-32 -2.97869387e-32 -4.63825188e-32] [-6.12759881e-32 -2.23402040e-32 -1.22551976e-31] [ 4.93612126e-32 4.89356849e-32 1.59998413e-31] [ 1.05530868e-31 6.46802097e-32 -6.28717170e-32] [ 1.36168862e-31 -2.72337725e-32 8.17013175e-32] [-7.14886528e-32 -3.74464372e-32 -5.23399065e-32] [-1.80849270e-32 6.46802097e-32 6.80844312e-33]] stress = [-9.55363919e-11 -9.55363919e-11 -9.55363919e-11 -4.24377108e-26 1.40636828e-65 -3.93998356e-63] energy per atom = -4.200603504376229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0