element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 01:34:17 -66.757410 0.5954 BFGS: 1 01:34:17 -66.772470 0.5848 BFGS: 2 01:34:17 -66.855229 0.5171 BFGS: 3 01:34:17 -66.927165 0.4406 BFGS: 4 01:34:17 -66.986962 0.3553 BFGS: 5 01:34:17 -67.033341 0.2617 BFGS: 6 01:34:18 -67.065080 0.1604 BFGS: 7 01:34:18 -67.081265 0.0552 BFGS: 8 01:34:18 -67.083424 0.0005 BFGS: 9 01:34:18 -67.083424 0.0000 BFGS: 10 01:34:18 -67.083424 0.0000 Minimization converged after 10 steps. Maximum force component: 2.0686165009181596e-30 eV/Angstrom Maximum stress component: 3.730309011457405e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 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 6.89590780e-35] [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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.50759627e-50 6.12479649e-50] [0.00000000e+00 5.00000000e-01 6.89590780e-35] [1.53119912e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.585718375331225, -1.3364592503833406e-34, -2.8391805317984847e-33], [2.2213072123490682e-34, 5.585718375331225, -2.3857372131356053e-18], [1.1101083094027533e-33, -2.3857372131356123e-18, 5.585718375331225]]) 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] [-4.70470180e-31 -3.44246473e-32 6.02431328e-31] [-4.99157386e-31 -6.44879428e-31 2.06861650e-30] [-4.58098822e-31 -2.29497649e-32 -1.61795842e-30] [-5.27844592e-31 -8.57030282e-32 -1.49173472e-31] [ 5.27844592e-31 6.88492946e-32 -1.91630537e-30] [ 5.45415506e-31 8.17585373e-32 -6.54068299e-31] [-4.13095768e-31 -1.14031644e-31 1.80119795e-30] [ 1.27120182e-30 6.31118534e-31 9.98314772e-31] [ 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]] stress = [ 3.73030901e-12 3.73030901e-12 3.73030901e-12 -5.65571219e-29 1.71413857e-60 2.00682984e-62] energy per atom = -4.192713993349252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0