element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 16:55:12 -26.740275 3.375457 BFGS: 1 16:55:12 -27.128454 3.240751 BFGS: 2 16:55:12 -27.507898 3.082477 BFGS: 3 16:55:12 -27.862963 2.905296 BFGS: 4 16:55:12 -28.192494 2.709156 BFGS: 5 16:55:12 -28.495260 2.492890 BFGS: 6 16:55:12 -28.769866 2.258316 BFGS: 7 16:55:12 -29.014908 2.005751 BFGS: 8 16:55:13 -29.228971 1.736716 BFGS: 9 16:55:13 -29.411461 1.466948 BFGS: 10 16:55:13 -29.563119 1.205159 BFGS: 11 16:55:13 -29.684800 0.949224 BFGS: 12 16:55:13 -29.777355 0.700720 BFGS: 13 16:55:13 -29.841569 0.457647 BFGS: 14 16:55:14 -29.878252 0.220936 BFGS: 15 16:55:14 -29.888510 0.064685 BFGS: 16 16:55:14 -29.888585 0.067788 BFGS: 17 16:55:14 -29.889626 0.091612 BFGS: 18 16:55:14 -29.892816 0.153222 BFGS: 19 16:55:14 -29.896012 0.199618 BFGS: 20 16:55:14 -29.899368 0.236154 BFGS: 21 16:55:15 -29.902837 0.266401 BFGS: 22 16:55:15 -29.906364 0.288803 BFGS: 23 16:55:15 -29.909870 0.304645 BFGS: 24 16:55:15 -29.913344 0.313062 BFGS: 25 16:55:15 -29.916787 0.312918 BFGS: 26 16:55:15 -29.920314 0.304131 BFGS: 27 16:55:15 -29.924009 0.303091 BFGS: 28 16:55:15 -29.928237 0.294675 BFGS: 29 16:55:16 -29.933508 0.272079 BFGS: 30 16:55:16 -29.940437 0.223960 BFGS: 31 16:55:16 -29.949825 0.110609 BFGS: 32 16:55:16 -29.953909 0.026919 BFGS: 33 16:55:16 -29.954959 0.012738 BFGS: 34 16:55:16 -29.955036 0.003960 BFGS: 35 16:55:16 -29.955041 0.000464 BFGS: 36 16:55:16 -29.955041 0.000013 BFGS: 37 16:55:17 -29.955041 0.000001 BFGS: 38 16:55:17 -29.955041 0.000000 BFGS: 39 16:55:17 -29.955041 0.000000 Minimization converged after 39 steps. Maximum force component: 9.589698249093764e-31 eV/Angstrom Maximum stress component: 7.653929207191329e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', '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 2.50000000e-01] [5.00000000e-01 2.46526540e-33 2.50000000e-01] [2.79428780e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 1.64351027e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.749885805995925, -1.2982974148024707e-36, 1.8355615169495267e-32], [1.8137268083028686e-36, 3.749885805995925, -4.532377227858229e-17], [1.0579692246084764e-32, -7.859170922149367e-17, 7.498879532088326]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.93511801e-32 -5.81230564e-48 5.54584959e-31] [ 2.24785290e-32 -9.68717607e-49 9.24308265e-32] [-1.93188964e-32 -7.96164784e-48 7.59665855e-31] [-2.24997121e-32 -1.00504452e-47 9.58969825e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.42299232e-11 4.42299232e-11 7.65392921e-11 -4.73922855e-26 3.69433743e-43 -2.05050496e-58] energy per atom = -3.714628481842453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0