element(s): ['Co', 'Fe'] AFLOW prototype label: AB15_cP16_221_a_bcdg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9305', '0.24462472'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.24462472 0.24462472 0.24462472]] spacegroup = 221 cell = [[5.9305, 0, 0], [0, 5.9305, 0], [0, 0, 5.9305]] ========================================= Step Time Energy fmax BFGS: 0 16:06:51 -67.633973 1.412259 BFGS: 1 16:06:51 -67.722241 1.360113 BFGS: 2 16:06:52 -67.926863 1.229363 BFGS: 3 16:06:52 -68.111014 1.098257 BFGS: 4 16:06:52 -68.274467 0.967624 BFGS: 5 16:06:52 -68.416953 0.836487 BFGS: 6 16:06:52 -68.537976 0.703927 BFGS: 7 16:06:52 -68.637323 0.573678 BFGS: 8 16:06:52 -68.715196 0.445244 BFGS: 9 16:06:52 -68.771922 0.318466 BFGS: 10 16:06:52 -68.808087 0.192400 BFGS: 11 16:06:52 -68.824564 0.118518 BFGS: 12 16:06:52 -68.827331 0.120085 BFGS: 13 16:06:52 -68.830853 0.096231 BFGS: 14 16:06:52 -68.834310 0.038419 BFGS: 15 16:06:52 -68.835395 0.016758 BFGS: 16 16:06:52 -68.835573 0.001583 BFGS: 17 16:06:52 -68.835575 0.000065 BFGS: 18 16:06:52 -68.835575 0.000004 BFGS: 19 16:06:52 -68.835575 0.000000 BFGS: 20 16:06:52 -68.835575 0.000000 Minimization converged after 20 steps. Maximum force component: 6.069726727177491e-11 eV/Angstrom Maximum stress component: 9.219236023381706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.01763618e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.34509079e-34] [5.00000000e-01 0.00000000e+00 1.19468061e-49] [0.00000000e+00 5.00000000e-01 2.01763618e-34] [5.97340305e-50 2.69018158e-34 5.00000000e-01] [2.49405098e-01 2.49405098e-01 2.49405098e-01] [7.50594902e-01 7.50594902e-01 2.49405098e-01] [7.50594902e-01 2.49405098e-01 7.50594902e-01] [2.49405098e-01 7.50594902e-01 7.50594902e-01] [2.49405098e-01 2.49405098e-01 7.50594902e-01] [7.50594902e-01 7.50594902e-01 7.50594902e-01] [2.49405098e-01 7.50594902e-01 2.49405098e-01] [7.50594902e-01 2.49405098e-01 2.49405098e-01]] cellpar = Cell([[5.727286101630931, 2.339940083555127e-32, -7.214727727274916e-33], [1.5602917985666615e-32, 5.727286101630931, -4.4922452550812215e-18], [5.291455550122779e-33, -4.492245255081232e-18, 5.727286101630931]]) 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] [-6.06972673e-11 -6.06972673e-11 -6.06972673e-11] [ 6.06972673e-11 6.06972673e-11 -6.06972673e-11] [ 6.06972673e-11 -6.06972673e-11 6.06972673e-11] [-6.06972673e-11 6.06972673e-11 6.06972673e-11] [-6.06972673e-11 -6.06972673e-11 6.06972673e-11] [ 6.06972673e-11 6.06972673e-11 6.06972673e-11] [-6.06972673e-11 6.06972673e-11 -6.06972673e-11] [ 6.06972673e-11 -6.06972673e-11 -6.06972673e-11]] stress = [ 9.21923602e-11 9.21923602e-11 9.21923602e-11 -8.78589357e-29 4.81455975e-34 -3.33222900e-51] energy per atom = -4.302223412959155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0