element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 13:54:44 -61.863077 1.5247 BFGS: 1 13:54:44 -61.961968 1.5020 BFGS: 2 13:54:44 -62.183291 1.4486 BFGS: 3 13:54:44 -62.396445 1.3931 BFGS: 4 13:54:44 -62.601137 1.3358 BFGS: 5 13:54:44 -62.797091 1.2766 BFGS: 6 13:54:44 -62.984045 1.2158 BFGS: 7 13:54:44 -63.161747 1.1533 BFGS: 8 13:54:44 -63.329955 1.0892 BFGS: 9 13:54:44 -63.488434 1.0236 BFGS: 10 13:54:44 -63.636957 0.9565 BFGS: 11 13:54:44 -63.775305 0.8879 BFGS: 12 13:54:44 -63.903261 0.8179 BFGS: 13 13:54:44 -64.020612 0.7465 BFGS: 14 13:54:44 -64.127144 0.6737 BFGS: 15 13:54:44 -64.222642 0.5994 BFGS: 16 13:54:44 -64.306885 0.5236 BFGS: 17 13:54:44 -64.379641 0.4461 BFGS: 18 13:54:44 -64.440541 0.3653 BFGS: 19 13:54:44 -64.489052 0.2809 BFGS: 20 13:54:44 -64.524614 0.1926 BFGS: 21 13:54:44 -64.546641 0.1004 BFGS: 22 13:54:44 -64.554516 0.0039 BFGS: 23 13:54:44 -64.554528 0.0001 BFGS: 24 13:54:44 -64.554528 0.0000 BFGS: 25 13:54:44 -64.554528 0.0000 Minimization converged after 25 steps. Maximum force component: 2.875329620534073e-31 eV/Angstrom Maximum stress component: 2.5199993344585314e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.03433452e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.71762267e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [6.03433452e-50 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.669455046563749, 4.125236286421485e-32, -2.8458369743850956e-32], [-4.5113795723782165e-33, 5.669455046563749, 5.871059968792553e-18], [-1.7779263480877942e-32, 5.871059968792526e-18, 5.669455046563749]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.32938096e-32 -4.65876192e-32 1.44858378e-31] [ 1.01910417e-32 4.07641668e-32 1.19380774e-31] [ 4.46767989e-32 -4.94993454e-32 -1.86350477e-31] [ 6.55138395e-33 4.07641668e-32 -2.87532962e-31] [-7.27931550e-32 -5.09552085e-33 -1.60144941e-31] [-7.57048811e-32 1.28115953e-31 -1.12101459e-31] [-7.27931550e-32 6.11462502e-32 1.68880119e-31] [-3.74884748e-32 -2.92992449e-32 2.47860693e-31]] stress = [ 2.51999933e-14 2.51999933e-14 2.51999933e-14 4.84476150e-30 -2.47661377e-34 3.31337951e-51] energy per atom = -4.034657971398536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0