element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2505'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[4.2505, 0, 0], [0, 4.2505, 0], [0, 0, 4.2505]] ========================================= Step Time Energy fmax BFGS: 0 17:20:16 -11.566776 3.091795 BFGS: 1 17:20:16 -11.965294 2.918013 BFGS: 2 17:20:17 -12.389178 2.742929 BFGS: 3 17:20:17 -12.789428 2.596072 BFGS: 4 17:20:18 -13.168731 2.463856 BFGS: 5 17:20:18 -13.529392 2.347758 BFGS: 6 17:20:18 -13.874205 2.255480 BFGS: 7 17:20:19 -14.208642 2.217354 BFGS: 8 17:20:19 -14.543392 2.247341 BFGS: 9 17:20:19 -14.875668 2.142645 BFGS: 10 17:20:20 -15.171634 1.757859 BFGS: 11 17:20:20 -15.391601 1.144475 BFGS: 12 17:20:20 -15.507532 0.387466 BFGS: 13 17:20:21 -15.521788 0.017452 BFGS: 14 17:20:21 -15.521816 0.000159 BFGS: 15 17:20:21 -15.521816 0.000000 BFGS: 16 17:20:22 -15.521816 0.000000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3730079555862852e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Fe'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.71523072e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.593088531182521, -1.1524478944753285e-32, -2.1774014879731096e-32], [-1.0721453863524467e-32, 3.593088531182521, -3.83087420588831e-17], [-3.0980542018119716e-32, -3.8308742058883094e-17, 3.593088531182521]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.37300796e-14 -2.37300796e-14 -2.37300796e-14 2.13880562e-30 -1.30410579e-61 -2.91459166e-62] energy per atom = -3.88045404941089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0