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 14:51:28 -90.336206 2.1373 BFGS: 1 14:51:28 -90.527958 2.0499 BFGS: 2 14:51:28 -90.824870 1.9096 BFGS: 3 14:51:28 -91.100996 1.7727 BFGS: 4 14:51:28 -91.356848 1.6392 BFGS: 5 14:51:28 -91.592929 1.5091 BFGS: 6 14:51:28 -91.809730 1.3822 BFGS: 7 14:51:28 -92.007733 1.2584 BFGS: 8 14:51:28 -92.187411 1.1378 BFGS: 9 14:51:29 -92.349226 1.0202 BFGS: 10 14:51:29 -92.493632 0.9057 BFGS: 11 14:51:29 -92.621074 0.7940 BFGS: 12 14:51:29 -92.731988 0.6853 BFGS: 13 14:51:29 -92.826799 0.5793 BFGS: 14 14:51:29 -92.905927 0.4762 BFGS: 15 14:51:29 -92.969782 0.3757 BFGS: 16 14:51:29 -93.018764 0.2779 BFGS: 17 14:51:29 -93.053268 0.1826 BFGS: 18 14:51:29 -93.073679 0.0899 BFGS: 19 14:51:29 -93.080369 0.0024 BFGS: 20 14:51:29 -93.080374 0.0000 BFGS: 21 14:51:29 -93.080374 0.0000 BFGS: 22 14:51:29 -93.080374 0.0000 Minimization converged after 22 steps. Maximum force component: 8.793969844063435e-31 eV/Angstrom Maximum stress component: 5.1377319081682165e-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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [0.5 0.5 0.5 ] [0.5 0. 1. ] [1. 0. 0.5 ] [1. 0.5 1. ] [0.25 0.75 0.25 ] [0.75 0.75 0.75 ] [0.75 0.25 0.25 ] [0.25 0.25 0.75 ]] cellpar = Cell([[6.79477708264592, 1.5685652832189182e-32, -6.702462622756572e-34], [2.989887803398132e-33, 6.79477708264592, 9.091946785499943e-18], [-4.236839906559355e-33, 9.091946785499943e-18, 6.79477708264592]]) forces = [[ 2.51256281e-31 -1.39586823e-32 1.95421552e-31] [-6.97934115e-31 -8.79396984e-31 2.58235622e-31] [ 3.35008375e-31 3.90843104e-31 5.58347292e-32] [-4.60636516e-31 -6.14182021e-31 -8.02624232e-32] [-1.11669458e-31 7.67727526e-31 7.67727526e-32] [-3.55946398e-31 6.97934115e-32 -8.72417643e-32] [ 2.23338917e-31 -3.36200689e-49 -2.51256281e-31] [ 1.67504188e-31 -2.79173646e-32 3.00111669e-31] [ 1.39586823e-31 -3.21049693e-31 3.62925740e-31] [-2.37297599e-31 -2.02400893e-31 1.98911223e-31] [-1.11669458e-31 -1.11669458e-31 5.58347292e-32] [ 1.32607482e-31 2.72194305e-31 1.67504188e-31] [ 1.53545505e-31 -2.44276940e-32 2.05890564e-31] [-2.09380234e-31 4.60636516e-31 2.51256281e-31] [-6.35120044e-31 6.00223339e-31 -1.11669458e-31] [ 2.23338917e-31 3.73556321e-49 2.79173646e-31] [ 3.83863763e-32 1.29117811e-31 1.39586823e-32] [-6.28140703e-32 3.14070352e-32 1.39586823e-32] [ 7.32830820e-32 -6.63037409e-32 -6.97934115e-33] [-2.79173646e-32 1.04690117e-32 -6.28140703e-32] [ 4.53657174e-32 -1.41331658e-31 2.09380234e-32] [-9.77107760e-32 1.04690117e-32 -2.79173646e-32] [ 4.88553880e-32 4.18760469e-32 7.67727526e-32] [-6.97934115e-33 1.53545505e-31 6.97934115e-33]] stress = [-5.13773191e-15 -5.13773191e-15 -5.13773191e-15 5.63817867e-31 1.12028690e-35 -1.13072932e-51] energy per atom = -3.8783489084299236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0