element(s): ['Cr', 'Fe'] 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: ['6.5412'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 14:49:22 -83.916672 0.8124 BFGS: 1 14:49:23 -83.944813 0.8042 BFGS: 2 14:49:23 -84.062856 0.7699 BFGS: 3 14:49:23 -84.175843 0.7368 BFGS: 4 14:49:23 -84.283954 0.7049 BFGS: 5 14:49:23 -84.387369 0.6742 BFGS: 6 14:49:23 -84.486238 0.6441 BFGS: 7 14:49:23 -84.580607 0.6142 BFGS: 8 14:49:23 -84.670486 0.5842 BFGS: 9 14:49:23 -84.755883 0.5544 BFGS: 10 14:49:23 -84.836803 0.5245 BFGS: 11 14:49:23 -84.913247 0.4947 BFGS: 12 14:49:23 -84.985217 0.4649 BFGS: 13 14:49:23 -85.052710 0.4350 BFGS: 14 14:49:23 -85.115723 0.4051 BFGS: 15 14:49:23 -85.174248 0.3752 BFGS: 16 14:49:23 -85.228278 0.3452 BFGS: 17 14:49:24 -85.277802 0.3151 BFGS: 18 14:49:24 -85.322810 0.2850 BFGS: 19 14:49:24 -85.363286 0.2547 BFGS: 20 14:49:24 -85.399217 0.2244 BFGS: 21 14:49:24 -85.430587 0.1939 BFGS: 22 14:49:24 -85.457376 0.1633 BFGS: 23 14:49:24 -85.479565 0.1326 BFGS: 24 14:49:24 -85.497135 0.1017 BFGS: 25 14:49:24 -85.510064 0.0707 BFGS: 26 14:49:24 -85.518328 0.0395 BFGS: 27 14:49:24 -85.521903 0.0082 BFGS: 28 14:49:24 -85.522062 0.0000 BFGS: 29 14:49:24 -85.522062 0.0000 BFGS: 30 14:49:24 -85.522062 0.0000 Minimization converged after 30 steps. Maximum force component: 3.403052920508677e-31 eV/Angstrom Maximum stress component: 3.2581628504262854e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] 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 1.64749300e-33 1.00000000e+00] [1.00000000e+00 7.19899612e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [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([[6.902211323666005, -5.732284846871233e-33, 9.668130133797174e-33], [-3.495310827399417e-33, 6.902211323666005, -3.2919105563332017e-18], [-9.636740445476377e-33, -3.2919105563331986e-18, 6.902211323666005]]) forces = [[-8.50763230e-32 5.67175487e-32 1.98511420e-31] [-2.83587743e-32 1.70152646e-31 5.67175487e-32] [ 1.70152646e-31 -8.50763230e-32 -7.08969358e-32] [ 8.50763230e-32 8.50763230e-32 -1.41793872e-31] [-8.50763230e-32 3.40305292e-31 -2.12690808e-31] [-2.83587743e-32 -2.83587743e-32 2.83587743e-32] [-1.14888086e-64 2.26870195e-31 -1.08202481e-49] [-4.25381615e-32 9.92557102e-32 1.55973259e-31] [-5.67175487e-32 -5.67175487e-32 -1.70152646e-31] [-1.41793872e-31 1.17759776e-64 -1.98614841e-64] [-2.83587743e-32 4.05759303e-50 -8.50763230e-32] [ 8.50763230e-32 -1.13435097e-31 -5.67175487e-32] [-1.13435097e-31 -3.38132753e-50 7.08969358e-32] [-1.70152646e-31 6.76265506e-51 -1.41793872e-32] [ 1.41793872e-31 -1.41793872e-31 -2.83587743e-32] [-5.67175487e-32 1.13435097e-31 2.26870195e-31] [ 3.10174094e-33 2.30415041e-32 -1.06345404e-32] [ 7.53279943e-33 -2.30415041e-32 7.97590528e-33] [-1.77242340e-33 1.77242340e-33 -3.54484679e-33] [ 2.65863509e-33 -1.77242340e-33 -8.86211698e-34] [ 1.77242340e-32 -1.96489750e-32 1.41793872e-32] [ 8.86211698e-34 9.63755222e-33 -4.92955257e-33] [-7.08969358e-33 -6.76265506e-51 1.41793872e-32] [ 3.21251741e-33 7.08969358e-33 -8.19745821e-33]] stress = [-3.25816285e-15 -3.25816285e-15 -3.25816285e-15 1.65159953e-34 6.46820781e-35 -2.58560069e-53] energy per atom = -3.563419241372749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0