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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 17:13:09 -99.832012 0.808327 BFGS: 1 17:13:09 -99.859534 0.780624 BFGS: 2 17:13:10 -99.967693 0.661777 BFGS: 3 17:13:11 -100.058152 0.544639 BFGS: 4 17:13:11 -100.131168 0.429205 BFGS: 5 17:13:12 -100.187001 0.315526 BFGS: 6 17:13:12 -100.225917 0.203658 BFGS: 7 17:13:12 -100.248190 0.093638 BFGS: 8 17:13:12 -100.254250 0.001544 BFGS: 9 17:13:12 -100.254252 0.000014 BFGS: 10 17:13:13 -100.254252 0.000000 Minimization converged after 10 steps. Maximum force component: 1.5000061645122572e-31 eV/Angstrom Maximum stress component: 2.2874810965274102e-10 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 6.99722485e-33 1.00000000e+00] [1.00000000e+00 1.85690339e-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([[6.637906786176025, 4.0511343915871624e-33, 9.53296352693068e-33], [-3.105366395268175e-33, 6.637906786176025, -1.7187939267273808e-17], [9.194918393721455e-33, -1.7187939267273796e-17, 6.637906786176025]]) forces = [[ 2.72728394e-32 8.18185181e-32 6.81820984e-32] [ 1.09091357e-31 -6.81820984e-33 1.76548090e-50] [ 9.37503853e-32 5.19888500e-32 -6.13638885e-32] [ 9.54549377e-32 5.45456787e-32 1.50000616e-31] [ 8.18185181e-32 5.45456787e-32 1.09091357e-31] [-2.72728394e-32 1.09091357e-31 -4.09092590e-32] [-5.45456787e-32 6.47729935e-32 -1.08239081e-31] [-2.72728394e-32 -3.40910492e-32 1.70455246e-32] [-2.72728394e-32 1.09091357e-31 -2.82476944e-49] [-6.81820984e-32 1.09091357e-31 -2.72728394e-32] [ 1.36364197e-32 -1.36364197e-32 -1.36364197e-31] [ 8.18185181e-32 9.54549377e-32 -1.36364197e-32] [ 4.09092590e-32 1.36364197e-32 5.45456787e-32] [ 5.45456787e-32 9.54549377e-32 4.77274689e-32] [-1.36364197e-31 -1.09091357e-31 -2.72728394e-32] [ 2.72728394e-32 4.09092590e-32 2.72728394e-32] [-2.04546295e-32 -1.76548090e-50 6.81820984e-33] [-3.40910492e-32 -1.36364197e-32 -1.36364197e-32] [-5.11365738e-32 -1.36364197e-32 -4.00569828e-32] [-1.02273148e-32 2.04546295e-32 -6.81820984e-33] [ 2.80850851e-65 4.09092590e-32 3.40910492e-32] [-5.11365738e-33 -3.40910492e-33 -6.81820984e-33] [-1.53409721e-32 4.09092590e-32 6.81820984e-33] [-3.75001541e-32 -3.40910492e-33 8.82740451e-51]] stress = [-2.28748110e-10 -2.28748110e-10 -2.28748110e-10 1.55711109e-25 -1.16559297e-35 2.58062506e-51] energy per atom = -4.177260497041005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0