element(s): ['Cr', 'Fe'] 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: ['7.3383'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 12:59:01 -88.652322 2.135949 BFGS: 1 12:59:01 -88.847215 2.122153 BFGS: 2 12:59:01 -89.163878 2.100146 BFGS: 3 12:59:01 -89.477301 2.078977 BFGS: 4 12:59:01 -89.787614 2.058706 BFGS: 5 12:59:01 -90.094961 2.039419 BFGS: 6 12:59:01 -90.399493 2.021176 BFGS: 7 12:59:01 -90.701367 2.004000 BFGS: 8 12:59:01 -91.000747 1.987913 BFGS: 9 12:59:01 -91.297795 1.972903 BFGS: 10 12:59:01 -91.592670 1.958931 BFGS: 11 12:59:02 -91.885521 1.945917 BFGS: 12 12:59:02 -92.176486 1.933749 BFGS: 13 12:59:02 -92.465681 1.922277 BFGS: 14 12:59:02 -92.753195 1.911315 BFGS: 15 12:59:02 -93.039088 1.900603 BFGS: 16 12:59:02 -93.323376 1.889870 BFGS: 17 12:59:02 -93.606037 1.878836 BFGS: 18 12:59:02 -93.886981 1.866973 BFGS: 19 12:59:02 -94.166070 1.853997 BFGS: 20 12:59:02 -94.443100 1.839419 BFGS: 21 12:59:02 -94.717791 1.822744 BFGS: 22 12:59:03 -94.989792 1.803472 BFGS: 23 12:59:03 -95.258674 1.781064 BFGS: 24 12:59:03 -95.523930 1.755023 BFGS: 25 12:59:03 -95.784972 1.724813 BFGS: 26 12:59:03 -96.041141 1.689955 BFGS: 27 12:59:03 -96.291704 1.649994 BFGS: 28 12:59:03 -96.535862 1.604495 BFGS: 29 12:59:03 -96.772759 1.553131 BFGS: 30 12:59:03 -97.001491 1.495679 BFGS: 31 12:59:03 -97.221118 1.431661 BFGS: 32 12:59:03 -97.430666 1.361221 BFGS: 33 12:59:04 -97.629153 1.284176 BFGS: 34 12:59:04 -97.815593 1.200588 BFGS: 35 12:59:04 -97.989006 1.110532 BFGS: 36 12:59:04 -98.148437 1.014182 BFGS: 37 12:59:04 -98.292957 0.911761 BFGS: 38 12:59:04 -98.421677 0.803559 BFGS: 39 12:59:04 -98.533753 0.689897 BFGS: 40 12:59:04 -98.628390 0.571112 BFGS: 41 12:59:04 -98.704847 0.447545 BFGS: 42 12:59:04 -98.762434 0.319578 BFGS: 43 12:59:04 -98.800517 0.187538 BFGS: 44 12:59:04 -98.818507 0.051737 BFGS: 45 12:59:05 -98.819961 0.000931 BFGS: 46 12:59:05 -98.819961 0.000004 BFGS: 47 12:59:05 -98.819961 0.000000 Minimization converged after 47 steps. Maximum force component: 2.9578698949302134e-30 eV/Angstrom Maximum stress component: 3.5486373211365066e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.30977104e-32 8.36555417e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.78330497e-33] [5.00000000e-01 8.78330497e-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([[6.66585875147608, -9.89850368466156e-33, -1.0102806537774904e-33], [-1.9834366628776633e-33, 6.66585875147608, -7.34814982642176e-18], [-1.8360221536349759e-34, -7.348149826421755e-18, 6.66585875147608]]) forces = [[ 1.36938421e-32 -1.09550737e-31 -2.19101474e-31] [-1.36938421e-32 -8.90099737e-32 2.19101474e-31] [-4.10815263e-32 -1.91713789e-31 -1.23244579e-31] [-4.10815263e-32 -7.53161316e-32 1.43785342e-31] [ 4.79284474e-32 -1.57479184e-31 -9.58568947e-32] [-4.10815263e-32 -1.09550737e-31 6.16222895e-32] [-8.21630526e-32 9.58568947e-32 2.73876842e-32] [ 1.23244579e-31 1.78019947e-31 1.30091500e-31] [-1.09550737e-31 -1.14725723e-48 1.04073200e-30] [-4.38202947e-31 -9.31181263e-31 -2.95786989e-30] [-2.73876842e-31 -5.47753684e-32 -8.21630526e-31] [ 3.28652211e-31 -9.85956632e-31 1.08687527e-48] [-1.64326105e-30 9.85956632e-31 1.42415958e-30] [-9.85956632e-31 6.57304421e-31 4.38202947e-31] [-1.86236253e-30 -5.47753684e-32 1.09550737e-31] [ 1.09550737e-31 -3.28652211e-31 5.47753684e-31] [ 4.38202947e-31 2.73876842e-30 3.28652211e-31] [-5.47753684e-31 3.28652211e-31 5.47753684e-31] [-1.91713789e-31 -1.02703816e-30 5.47753684e-32] [-2.19101474e-31 -4.38202947e-31 -8.21630526e-31] [-5.47753684e-32 5.47753684e-32 8.76405895e-31] [ 1.09550737e-31 8.76405895e-31 -1.75281179e-30] [-1.75281179e-30 2.30056547e-30 7.66855158e-31] [-1.36938421e-31 -5.75141368e-31 7.94242842e-31]] stress = [ 3.54863732e-11 3.54863732e-11 3.54863732e-11 9.38282739e-28 -1.84934095e-34 -4.16295259e-51] energy per atom = -4.1174983827933085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0