element(s): ['Cr', 'Fe'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5412'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 16:15:00 -90.336206 2.137251 BFGS: 1 16:15:01 -90.527958 2.049851 BFGS: 2 16:15:01 -90.824870 1.909551 BFGS: 3 16:15:01 -91.100996 1.772699 BFGS: 4 16:15:01 -91.356848 1.639226 BFGS: 5 16:15:01 -91.592929 1.509065 BFGS: 6 16:15:01 -91.809730 1.382150 BFGS: 7 16:15:01 -92.007733 1.258416 BFGS: 8 16:15:02 -92.187411 1.137800 BFGS: 9 16:15:02 -92.349226 1.020239 BFGS: 10 16:15:02 -92.493632 0.905672 BFGS: 11 16:15:02 -92.621074 0.794039 BFGS: 12 16:15:02 -92.731988 0.685280 BFGS: 13 16:15:02 -92.826799 0.579339 BFGS: 14 16:15:02 -92.905927 0.476158 BFGS: 15 16:15:02 -92.969782 0.375681 BFGS: 16 16:15:02 -93.018764 0.277854 BFGS: 17 16:15:02 -93.053268 0.182624 BFGS: 18 16:15:02 -93.073679 0.089937 BFGS: 19 16:15:03 -93.080369 0.002383 BFGS: 20 16:15:03 -93.080374 0.000032 BFGS: 21 16:15:03 -93.080374 0.000000 BFGS: 22 16:15:03 -93.080374 0.000000 Minimization converged after 22 steps. Maximum force component: 1.2283640417104484e-30 eV/Angstrom Maximum stress component: 4.451631412716644e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.09154665e-33 1.00000000e+00] [1.00000000e+00 8.10646115e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.794777082645922, -3.86093414221139e-33, 4.835866115300062e-34], [6.443239862663615e-33, 6.794777082645922, 4.741148167020231e-18], [3.196682659838241e-33, 4.7411481670202214e-18, 6.794777082645922]]) forces = [[ 5.13853992e-31 2.37297599e-31 5.58347292e-32] [ 6.07202680e-31 2.79173646e-32 -1.95421552e-31] [ 1.39586823e-31 1.11669458e-31 -8.37520938e-32] [ 1.25628141e-31 -2.96621999e-31 -9.77107760e-32] [ 6.97934115e-33 -9.21273031e-31 4.18760469e-32] [ 3.14070352e-32 3.48967057e-32 1.60524846e-31] [-2.23338917e-31 1.22836404e-30 8.37520938e-32] [ 1.95421552e-31 5.58347292e-32 1.11669458e-31] [ 2.18104411e-31 -3.31954913e-31 -4.88553880e-31] [-1.32607482e-31 9.07314349e-32 2.51256281e-31] [-8.93355667e-31 -8.93355667e-31 6.97934115e-31] [ 1.04690117e-31 -4.53657174e-32 -2.37297599e-31] [ 2.30318258e-31 6.28140703e-32 2.44276940e-31] [ 4.30974316e-31 -9.59659408e-32 -8.09603573e-31] [-7.22361809e-31 -2.37297599e-31 6.63037409e-31] [ 3.07091010e-31 5.58347292e-32 2.79173646e-32] [ 1.39586823e-32 8.72417643e-33 -6.97934115e-33] [-2.23558224e-65 -2.61725293e-32 5.23450586e-33] [ 1.39586823e-32 -1.39586823e-32 1.04690117e-32] [-3.48967057e-33 1.57035176e-32 -1.74483529e-33] [-1.22138470e-32 -1.74483529e-33 2.44276940e-32] [ 6.10692350e-33 -1.22138470e-32 -3.48967057e-33] [ 1.75702235e-66 1.57035176e-32 -2.79173646e-32] [ 3.48967057e-33 1.30862646e-32 1.39586823e-32]] stress = [-4.45163141e-15 -4.45163141e-15 -4.45163141e-15 -7.58643337e-31 4.44957757e-35 1.24285894e-50] energy per atom = -3.8783489084299254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0