element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0404', '1.6194548', '0.5576487', '0.16810331'] model name: MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.16810331 0.33620662 0.25 ] [0.33333333 0.66666667 0.5576487 ]] spacegroup = 194 cell = [[5.0404, 0, 0], [-2.5202, 4.3651144452351, 0], [0, 0, 8.1627]] ========================================= Step Time Energy fmax BFGS: 0 16:09:45 -66.524619 1.346901 BFGS: 1 16:09:45 -66.603595 1.288665 BFGS: 2 16:09:45 -66.787777 1.130160 BFGS: 3 16:09:45 -66.943473 0.961842 BFGS: 4 16:09:45 -67.071617 0.784404 BFGS: 5 16:09:45 -67.172822 0.598385 BFGS: 6 16:09:45 -67.247306 0.417018 BFGS: 7 16:09:45 -67.294804 0.224817 BFGS: 8 16:09:45 -67.314355 0.153389 BFGS: 9 16:09:45 -67.316121 0.099325 BFGS: 10 16:09:45 -67.317496 0.007614 BFGS: 11 16:09:45 -67.317513 0.006225 BFGS: 12 16:09:45 -67.317516 0.005391 BFGS: 13 16:09:45 -67.317522 0.003216 BFGS: 14 16:09:45 -67.317526 0.002567 BFGS: 15 16:09:45 -67.317527 0.001304 BFGS: 16 16:09:45 -67.317528 0.001179 BFGS: 17 16:09:45 -67.317528 0.001291 BFGS: 18 16:09:45 -67.317528 0.001384 BFGS: 19 16:09:45 -67.317528 0.001388 BFGS: 20 16:09:45 -67.317528 0.001136 BFGS: 21 16:09:45 -67.317529 0.000580 BFGS: 22 16:09:45 -67.317529 0.000213 BFGS: 23 16:09:45 -67.317529 0.000036 BFGS: 24 16:09:45 -67.317529 0.000004 BFGS: 25 16:09:45 -67.317529 0.000000 BFGS: 26 16:09:45 -67.317529 0.000000 Minimization converged after 26 steps. Maximum force component: 5.239128694246865e-09 eV/Angstrom Maximum stress component: 4.933992336944408e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.45499603e-53 5.00000000e-01] [1.69892006e-01 3.39784012e-01 2.50000000e-01] [6.60215988e-01 8.30107994e-01 2.50000000e-01] [1.69892006e-01 8.30107994e-01 2.50000000e-01] [8.30107994e-01 6.60215988e-01 7.50000000e-01] [3.39784012e-01 1.69892006e-01 7.50000000e-01] [8.30107994e-01 1.69892006e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.63171683e-01] [6.66666667e-01 3.33333333e-01 6.31716827e-02] [6.66666667e-01 3.33333333e-01 4.36828317e-01] [3.33333333e-01 6.66666667e-01 9.36828317e-01]] cellpar = Cell([[4.885068009059339, 7.428247598472468e-18, -1.6084906911939922e-37], [-2.4425340045296693, 4.230592995060059, -3.5511844113486896e-38], [-1.0282436707195436e-36, -2.290921922430454e-37, 7.9247654183635134]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.30820237e-26 9.52436065e-10 -2.61008299e-47] [-8.24833828e-10 -4.76218033e-10 4.02094541e-47] [ 8.24833828e-10 -4.76218033e-10 -1.62800459e-32] [-1.30820237e-26 -9.52436065e-10 1.30240367e-31] [ 8.24833828e-10 4.76218033e-10 -1.30240367e-31] [-8.24833828e-10 4.76218033e-10 1.41086242e-47] [ 8.02841494e-32 -1.39056226e-31 5.23912869e-09] [-2.00710374e-32 -3.47640565e-32 5.23912869e-09] [-8.02841494e-32 1.39056226e-31 -5.23912869e-09] [ 2.00710374e-32 3.47640565e-32 -5.23912869e-09]] stress = [ 4.93399234e-10 4.93399234e-10 3.58706239e-10 -1.53186875e-34 1.59196470e-34 1.18095384e-25] energy per atom = -5.609794060124294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0