element(s): ['Fe', 'Nb'] 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: ['3.7222', '2.3587932'] model name: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.7222, 0, 0], [0, 3.7222, 0], [0, 0, 8.7799]] ========================================= Step Time Energy fmax BFGS: 0 15:45:34 -39.951493 2.1717 BFGS: 1 15:45:34 -40.070693 2.1020 BFGS: 2 15:45:34 -40.248778 1.9841 BFGS: 3 15:45:34 -40.409895 1.8587 BFGS: 4 15:45:34 -40.553823 1.7260 BFGS: 5 15:45:34 -40.680450 1.5861 BFGS: 6 15:45:34 -40.789791 1.4394 BFGS: 7 15:45:34 -40.882027 1.2862 BFGS: 8 15:45:34 -40.957553 1.1272 BFGS: 9 15:45:34 -41.017051 0.9635 BFGS: 10 15:45:34 -41.061600 0.7965 BFGS: 11 15:45:34 -41.092874 0.6289 BFGS: 12 15:45:34 -41.113504 0.4647 BFGS: 13 15:45:34 -41.127699 0.4585 BFGS: 14 15:45:34 -41.141278 0.5374 BFGS: 15 15:45:34 -41.158706 0.5800 BFGS: 16 15:45:34 -41.178691 0.6092 BFGS: 17 15:45:34 -41.200969 0.6120 BFGS: 18 15:45:34 -41.228196 0.5787 BFGS: 19 15:45:34 -41.257719 0.5210 BFGS: 20 15:45:34 -41.286575 0.4478 BFGS: 21 15:45:34 -41.312854 0.3630 BFGS: 22 15:45:34 -41.334728 0.2711 BFGS: 23 15:45:34 -41.350815 0.1773 BFGS: 24 15:45:34 -41.360496 0.0872 BFGS: 25 15:45:34 -41.363817 0.0045 BFGS: 26 15:45:34 -41.363832 0.0016 BFGS: 27 15:45:34 -41.363833 0.0012 BFGS: 28 15:45:34 -41.363833 0.0004 BFGS: 29 15:45:34 -41.363833 0.0001 BFGS: 30 15:45:34 -41.363833 0.0000 BFGS: 31 15:45:34 -41.363833 0.0000 BFGS: 32 15:45:34 -41.363833 0.0000 BFGS: 33 15:45:34 -41.363833 0.0000 Minimization converged after 33 steps. Maximum force component: 1.1437411086272204e-31 eV/Angstrom Maximum stress component: 1.5091899776026123e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb'] 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 8.18581213e-34 2.50000000e-01] [4.56542046e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.91148728e-33 7.50000000e-01] [0.00000000e+00 1.63716243e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.764425399296906, 3.7595555166708226e-36, 3.8923971330245674e-32], [6.277176619796122e-36, 3.764425399296906, -3.4169150741111754e-17], [-5.03167369670281e-33, -6.565018363225727e-17, 7.423304206627822]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.90000784e-33 -1.16000314e-32 -1.14374111e-31] [ 6.20104952e-65 -5.80001568e-33 -9.14992887e-32] [-2.90000784e-33 -1.16000314e-32 1.02936700e-31] [ 4.35001176e-33 -1.16000314e-32 5.71870554e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.50918998e-11 -1.50918998e-11 -1.00238831e-11 -2.10831802e-27 1.51623743e-34 3.22512962e-50] energy per atom = -5.170479116668277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0