element(s): ['Co', 'Fe'] AFLOW prototype label: A7B9_cP16_221_acd_bg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8141', '0.24871136'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.5 0.5 0.5 ] [0.24871136 0.24871136 0.24871136]] spacegroup = 221 cell = [[5.8141, 0, 0], [0, 5.8141, 0], [0, 0, 5.8141]] ========================================= Step Time Energy fmax BFGS: 0 17:04:26 -68.617617 0.6047 BFGS: 1 17:04:26 -68.633299 0.5862 BFGS: 2 17:04:26 -68.714182 0.4803 BFGS: 3 17:04:26 -68.778468 0.3756 BFGS: 4 17:04:26 -68.826459 0.2717 BFGS: 5 17:04:26 -68.858484 0.1667 BFGS: 6 17:04:26 -68.874246 0.0860 BFGS: 7 17:04:26 -68.876580 0.0866 BFGS: 8 17:04:26 -68.877711 0.0743 BFGS: 9 17:04:26 -68.880119 0.0208 BFGS: 10 17:04:26 -68.880524 0.0093 BFGS: 11 17:04:26 -68.880584 0.0005 BFGS: 12 17:04:26 -68.880584 0.0000 BFGS: 13 17:04:26 -68.880584 0.0000 BFGS: 14 17:04:26 -68.880584 0.0000 BFGS: 15 17:04:27 -68.880584 0.0000 Minimization converged after 15 steps. Maximum force component: 2.602444818780391e-11 eV/Angstrom Maximum stress component: 1.2789392147271514e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.24893891 0.24893891 0.24893891] [0.75106109 0.75106109 0.24893891] [0.75106109 0.24893891 0.75106109] [0.24893891 0.75106109 0.75106109] [0.24893891 0.24893891 0.75106109] [0.75106109 0.75106109 0.75106109] [0.24893891 0.75106109 0.24893891] [0.75106109 0.24893891 0.24893891]] cellpar = Cell([[5.711126627435446, 7.503436091339077e-32, 1.9838984472823962e-32], [4.0314790392148794e-32, 5.711126627435446, 6.2258767396209635e-18], [2.0897079554774374e-32, 6.225876739620959e-18, 5.711126627435446]]) 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] [-2.60244482e-11 -2.60244482e-11 -2.60244482e-11] [ 2.60244482e-11 2.60244482e-11 -2.60244482e-11] [ 2.60244482e-11 -2.60244482e-11 2.60244482e-11] [-2.60244482e-11 2.60244482e-11 2.60244482e-11] [-2.60244482e-11 -2.60244482e-11 2.60244482e-11] [ 2.60244482e-11 2.60244482e-11 2.60244482e-11] [-2.60244482e-11 2.60244482e-11 -2.60244482e-11] [ 2.60244482e-11 -2.60244482e-11 -2.60244482e-11]] stress = [1.27893921e-11 1.27893921e-11 1.27893921e-11 1.27644589e-27 3.85772907e-34 1.95125728e-50] energy per atom = -4.305036485837854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0