element(s): ['Co', 'Fe'] AFLOW prototype label: AB7_cI16_229_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: ['5.9417'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 229 cell = [[5.9417, 0, 0], [0, 5.9417, 0], [0, 0, 5.9417]] ========================================= Step Time Energy fmax BFGS: 0 09:30:01 -67.624545 1.4575 BFGS: 1 09:30:01 -67.713776 1.3995 BFGS: 2 09:30:01 -67.913250 1.2609 BFGS: 3 09:30:01 -68.092282 1.1267 BFGS: 4 09:30:01 -68.251404 0.9952 BFGS: 5 09:30:01 -68.390913 0.8650 BFGS: 6 09:30:01 -68.510915 0.7349 BFGS: 7 09:30:01 -68.611344 0.6039 BFGS: 8 09:30:01 -68.691978 0.4709 BFGS: 9 09:30:01 -68.752688 0.3393 BFGS: 10 09:30:01 -68.793966 0.2115 BFGS: 11 09:30:01 -68.816261 0.0860 BFGS: 12 09:30:01 -68.820629 0.0018 BFGS: 13 09:30:01 -68.820631 0.0000 BFGS: 14 09:30:01 -68.820631 0.0000 BFGS: 15 09:30:01 -68.820631 0.0000 Minimization converged after 15 steps. Maximum force component: 1.4139891946066182e-30 eV/Angstrom Maximum stress component: 2.654358182873699e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', '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 6.71544576e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.38580560e-49 9.54322241e-49] [1.19290280e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 6.71544576e-35 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([[5.735821604029793, -2.1596852701941018e-32, -3.4393467267721223e-32], [2.7929415313229167e-33, 5.735821604029793, 4.451650939962777e-18], [3.623725394108718e-32, 4.451650939962689e-18, 5.735821604029793]]) 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] [ 1.76748649e-31 8.71960003e-31 -1.14297460e-30] [-7.06994597e-32 -4.89004596e-31 -5.39083380e-31] [-4.47763245e-31 1.17832433e-30 7.77694057e-31] [-4.71329732e-31 -1.00010277e-30 8.48393517e-31] [ 2.35664866e-31 5.77378921e-31 3.41714055e-31] [ 2.35664866e-32 -8.11570881e-31 1.41398919e-30] [ 8.21881219e-31 -1.16064946e-30 -7.65910814e-31] [ 2.00315136e-31 7.65910814e-31 -5.06679461e-31]] stress = [-2.65435818e-14 -2.65435818e-14 -2.65435818e-14 2.04472484e-30 -6.24421630e-35 2.81002041e-51] energy per atom = -4.301289439889391 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0