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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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 15:55:58 -68.617617 0.604674 BFGS: 1 15:55:58 -68.633299 0.586234 BFGS: 2 15:55:58 -68.714182 0.480318 BFGS: 3 15:55:58 -68.778468 0.375578 BFGS: 4 15:55:58 -68.826459 0.271664 BFGS: 5 15:55:58 -68.858484 0.166740 BFGS: 6 15:55:59 -68.874246 0.085998 BFGS: 7 15:55:59 -68.876580 0.086604 BFGS: 8 15:55:59 -68.877711 0.074324 BFGS: 9 15:55:59 -68.880119 0.020842 BFGS: 10 15:55:59 -68.880524 0.009337 BFGS: 11 15:55:59 -68.880584 0.000514 BFGS: 12 15:55:59 -68.880584 0.000025 BFGS: 13 15:55:59 -68.880584 0.000001 BFGS: 14 15:55:59 -68.880584 0.000000 BFGS: 15 15:55:59 -68.880584 0.000000 Minimization converged after 15 steps. Maximum force component: 2.6018165296933317e-11 eV/Angstrom Maximum stress component: 1.27887025774898e-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([[5.711126627435745, 2.0769063959911164e-32, -4.135556418162206e-32], [-3.3223634042542863e-32, 5.711126627435745, -1.706301786535493e-17], [2.612414220256058e-32, -1.706301786535499e-17, 5.711126627435745]]) 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] [-2.60181653e-11 -2.60181653e-11 -2.60181653e-11] [ 2.60181653e-11 2.60181653e-11 -2.60181653e-11] [ 2.60181653e-11 -2.60181653e-11 2.60181653e-11] [-2.60181653e-11 2.60181653e-11 2.60181653e-11] [-2.60181653e-11 -2.60181653e-11 2.60181653e-11] [ 2.60181653e-11 2.60181653e-11 2.60181653e-11] [-2.60181653e-11 2.60181653e-11 -2.60181653e-11] [ 2.60181653e-11 -2.60181653e-11 -2.60181653e-11]] stress = [ 1.27887026e-11 1.27887026e-11 1.27887026e-11 5.16700671e-28 -3.77899990e-34 1.58572556e-50] energy per atom = -4.305036485839576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0