element(s): ['Fe', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6153'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 17:18:49 -105.883640 0.0858 BFGS: 1 17:18:49 -105.883952 0.0838 BFGS: 2 17:18:49 -105.890256 0.0011 BFGS: 3 17:18:49 -105.890257 0.0000 BFGS: 4 17:18:49 -105.890257 0.0000 Minimization converged after 4 steps. Maximum force component: 2.519552783558658e-31 eV/Angstrom Maximum stress component: 1.7510753517325537e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[3.85185747e-34 6.41976528e-34 1.20684477e-34] [2.56791240e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.88580686e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.629526690701503, 1.2394913545710813e-33, -4.5608113111193445e-33], [-1.2394913546137507e-33, 6.629526690701503, -5.352405266445905e-24], [1.7987192611595667e-34, -5.352405271403908e-24, 6.629526690701503]]) forces = [[ 1.31936041e-32 -8.34176259e-32 5.95840185e-33] [ 2.59616081e-32 -4.08576127e-32 1.95776061e-32] [ 2.21312069e-32 1.70240053e-33 -2.21312069e-32] [-1.70240053e-33 4.34112135e-32 4.51136140e-32] [ 3.40480106e-33 -2.04288064e-32 2.68128083e-32] [-1.99204525e-66 1.36192042e-32 2.04288064e-32] [-1.02144032e-32 -1.19168037e-32 -3.40480106e-33] [ 1.36192042e-32 1.36192042e-32 4.08576127e-32] [ 1.97478461e-31 -5.44768169e-32 6.80960212e-33] [ 4.08576127e-32 -2.72384085e-32 6.80960212e-33] [-2.04288064e-32 -2.24716870e-31 7.83104244e-32] [ 1.36192042e-31 -1.43001644e-31 -2.72384085e-32] [-6.63936206e-32 -1.70240053e-32 6.12864191e-32] [-1.15763236e-31 -4.08576127e-32 -3.40480106e-32] [-1.49811247e-31 4.08576127e-32 1.49811247e-31] [ 1.94073660e-31 -8.42688262e-32 4.25600132e-33] [ 6.80960212e-32 2.72384085e-32 -2.51955278e-31] [-1.77049655e-31 -6.80960212e-32 -5.44768169e-32] [-9.53344296e-32 -6.80960212e-32 1.36192042e-32] [ 4.47654749e-65 -2.31526472e-31 5.44768169e-32] [ 1.90668859e-31 -1.08953634e-31 -4.08576127e-32] [ 2.11097666e-31 -2.97920093e-32 6.10736190e-32] [-4.76672148e-32 6.80960212e-32 -2.04288064e-31] [ 1.63430451e-31 -9.53344296e-32 -5.44768169e-32]] stress = [-1.75107535e-10 -1.75107535e-10 -1.75107535e-10 -7.77633669e-26 7.20947062e-61 -3.24832208e-60] energy per atom = -4.412094061984312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0