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 11:42:14 -88.652322 2.135949 BFGS: 1 11:42:14 -88.847215 2.122153 BFGS: 2 11:42:14 -89.163878 2.100146 BFGS: 3 11:42:14 -89.477301 2.078977 BFGS: 4 11:42:14 -89.787614 2.058706 BFGS: 5 11:42:14 -90.094961 2.039419 BFGS: 6 11:42:14 -90.399493 2.021176 BFGS: 7 11:42:14 -90.701367 2.004000 BFGS: 8 11:42:15 -91.000747 1.987913 BFGS: 9 11:42:15 -91.297795 1.972903 BFGS: 10 11:42:15 -91.592670 1.958931 BFGS: 11 11:42:15 -91.885521 1.945917 BFGS: 12 11:42:15 -92.176486 1.933749 BFGS: 13 11:42:15 -92.465681 1.922277 BFGS: 14 11:42:15 -92.753195 1.911315 BFGS: 15 11:42:15 -93.039088 1.900603 BFGS: 16 11:42:15 -93.323376 1.889870 BFGS: 17 11:42:15 -93.606037 1.878836 BFGS: 18 11:42:15 -93.886981 1.866973 BFGS: 19 11:42:15 -94.166070 1.853997 BFGS: 20 11:42:15 -94.443100 1.839419 BFGS: 21 11:42:15 -94.717791 1.822744 BFGS: 22 11:42:15 -94.989792 1.803472 BFGS: 23 11:42:15 -95.258674 1.781064 BFGS: 24 11:42:15 -95.523930 1.755023 BFGS: 25 11:42:15 -95.784972 1.724813 BFGS: 26 11:42:15 -96.041141 1.689955 BFGS: 27 11:42:15 -96.291704 1.649994 BFGS: 28 11:42:15 -96.535862 1.604495 BFGS: 29 11:42:15 -96.772759 1.553131 BFGS: 30 11:42:15 -97.001491 1.495679 BFGS: 31 11:42:15 -97.221118 1.431661 BFGS: 32 11:42:15 -97.430666 1.361221 BFGS: 33 11:42:15 -97.629153 1.284176 BFGS: 34 11:42:15 -97.815593 1.200588 BFGS: 35 11:42:15 -97.989006 1.110532 BFGS: 36 11:42:15 -98.148437 1.014182 BFGS: 37 11:42:15 -98.292957 0.911761 BFGS: 38 11:42:15 -98.421677 0.803559 BFGS: 39 11:42:16 -98.533753 0.689897 BFGS: 40 11:42:16 -98.628390 0.571112 BFGS: 41 11:42:16 -98.704847 0.447545 BFGS: 42 11:42:16 -98.762434 0.319578 BFGS: 43 11:42:16 -98.800517 0.187538 BFGS: 44 11:42:16 -98.818507 0.051737 BFGS: 45 11:42:16 -98.819961 0.000931 BFGS: 46 11:42:16 -98.819961 0.000004 BFGS: 47 11:42:16 -98.819961 0.000000 Minimization converged after 47 steps. Maximum force component: 2.1362393685607096e-30 eV/Angstrom Maximum stress component: 3.54863006180236e-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 1.26903335e-33 1.70000894e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.62279209e-33] [5.00000000e-01 8.32102576e-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, 1.491921401415403e-32, -2.8268858720384462e-33], [-2.0215453265442214e-32, 6.66585875147608, 2.805947374413339e-17], [-3.3895891682894726e-32, 2.8059473744133386e-17, 6.66585875147608]]) forces = [[-5.47753684e-32 -7.53161316e-32 6.84692105e-32] [ 4.79284474e-32 -5.47753684e-32 -3.42346053e-32] [ 6.25444705e-64 -6.84692105e-32 -8.21630526e-32] [ 1.36938421e-32 -1.16397658e-31 -3.76580658e-32] [ 1.36938421e-32 2.73876842e-32 7.53161316e-32] [ 2.73876842e-32 -4.10815263e-32 -2.73876842e-32] [ 1.36938421e-32 4.10815263e-32 3.42346053e-32] [-2.73876842e-32 5.47753684e-32 1.50632263e-31] [ 2.19101474e-31 7.66855158e-31 2.19101474e-31] [-1.64326105e-30 -1.20505811e-30 1.31460884e-30] [-2.73876842e-31 -2.46489158e-31 -2.73876842e-32] [-4.38202947e-31 -2.19101474e-31 6.02529053e-31] [ 3.83427579e-31 8.76405895e-31 -7.66855158e-31] [ 3.28652211e-31 -3.83427579e-31 -4.92978316e-31] [ 1.23244579e-31 -3.11534908e-31 -5.34059842e-31] [ 7.66855158e-31 7.12079790e-31 2.99745088e-48] [ 1.09550737e-31 1.31460884e-30 -6.02529053e-31] [ 2.19101474e-31 -6.02529053e-31 -9.31181263e-31] [-3.56039895e-31 -1.98560711e-31 -3.42346053e-32] [-2.19101474e-31 -3.83427579e-31 3.83427579e-31] [ 2.46489158e-31 6.57304421e-31 -2.73876842e-31] [-1.20505811e-30 7.66855158e-31 2.13623937e-30] [ 5.47753684e-32 -1.91713789e-30 -1.58848568e-30] [ 6.70998263e-31 3.83427579e-31 -6.84692105e-32]] stress = [ 3.54863006e-11 3.54863006e-11 3.54863006e-11 7.61716746e-27 -2.77401143e-34 -2.74091863e-50] energy per atom = -4.117498382793324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0