element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 01:11:27 -60.733351 0.5476 BFGS: 1 01:11:27 -60.746048 0.5343 BFGS: 2 01:11:27 -60.819715 0.4476 BFGS: 3 01:11:27 -60.880213 0.3586 BFGS: 4 01:11:27 -60.927176 0.2671 BFGS: 5 01:11:27 -60.960231 0.1731 BFGS: 6 01:11:27 -60.978950 0.0759 BFGS: 7 01:11:27 -60.983267 0.0024 BFGS: 8 01:11:27 -60.983271 0.0000 BFGS: 9 01:11:27 -60.983271 0.0000 BFGS: 10 01:11:27 -60.983271 0.0000 Minimization converged after 10 steps. Maximum force component: 4.397844836430149e-31 eV/Angstrom Maximum stress component: 5.277058331226809e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.62923805e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 6.62923805e-35 5.00000000e-01]] cellpar = Cell([[5.810411177740426, -2.586871620560367e-32, 3.377698048204486e-34], [-2.0399112328191026e-32, 5.810411177740426, 3.8647155158722906e-18], [-5.9139948094184665e-34, 3.864715515872293e-18, 5.810411177740426]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.87935422e-32 -3.47649821e-31 -5.07300168e-32] [-1.47807126e-32 3.12405748e-31 3.35713346e-31] [ 7.91723975e-32 -2.42459639e-31 -2.86475389e-31] [-5.37141354e-32 3.92598108e-31 -1.19364745e-31] [ 6.26664913e-32 -4.11808371e-31 -1.85015355e-31] [-2.73233362e-32 2.95963954e-31 -6.56506099e-32] [-1.19364745e-32 2.83106599e-31 4.39784484e-31] [ 1.16753642e-31 -3.55110117e-31 -8.78916191e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 5.27705833e-15 5.27705833e-15 5.27705833e-15 3.54443567e-33 -7.90739332e-64 9.41362360e-64] energy per atom = -3.811454450130411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0