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 15:30:05 -39.951493 2.171681 BFGS: 1 15:30:05 -40.070693 2.102018 BFGS: 2 15:30:05 -40.248778 1.984053 BFGS: 3 15:30:05 -40.409895 1.858695 BFGS: 4 15:30:05 -40.553823 1.726007 BFGS: 5 15:30:06 -40.680450 1.586145 BFGS: 6 15:30:06 -40.789791 1.439386 BFGS: 7 15:30:06 -40.882027 1.286174 BFGS: 8 15:30:06 -40.957553 1.127188 BFGS: 9 15:30:06 -41.017051 0.963454 BFGS: 10 15:30:06 -41.061600 0.796536 BFGS: 11 15:30:06 -41.092874 0.628905 BFGS: 12 15:30:06 -41.113504 0.464676 BFGS: 13 15:30:06 -41.127699 0.458534 BFGS: 14 15:30:06 -41.141278 0.537448 BFGS: 15 15:30:06 -41.158706 0.580015 BFGS: 16 15:30:06 -41.178691 0.609212 BFGS: 17 15:30:06 -41.200969 0.612043 BFGS: 18 15:30:06 -41.228196 0.578716 BFGS: 19 15:30:06 -41.257719 0.521039 BFGS: 20 15:30:06 -41.286575 0.447844 BFGS: 21 15:30:06 -41.312854 0.362995 BFGS: 22 15:30:06 -41.334728 0.271101 BFGS: 23 15:30:06 -41.350815 0.177336 BFGS: 24 15:30:06 -41.360496 0.087217 BFGS: 25 15:30:06 -41.363817 0.004484 BFGS: 26 15:30:06 -41.363832 0.001602 BFGS: 27 15:30:06 -41.363833 0.001183 BFGS: 28 15:30:06 -41.363833 0.000419 BFGS: 29 15:30:06 -41.363833 0.000067 BFGS: 30 15:30:06 -41.363833 0.000003 BFGS: 31 15:30:06 -41.363833 0.000001 BFGS: 32 15:30:06 -41.363833 0.000000 BFGS: 33 15:30:06 -41.363833 0.000000 Minimization converged after 33 steps. Maximum force component: 4.57496443450888e-32 eV/Angstrom Maximum stress component: 1.5092497789974148e-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 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.66044005e-33]] cellpar = Cell([[3.7644253992969055, 6.240615129643997e-36, 6.810882301413839e-32], [9.580887576590945e-36, 3.764425399296905, 7.290763632864581e-17], [6.67232396086769e-33, 1.913108069239145e-16, 7.42330420662782]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.32000627e-32 -1.17904388e-48 -4.57496443e-32] [-2.32000627e-32 -3.84607602e-68 -4.19753030e-64] [-2.32000627e-32 6.63212181e-49 2.57341749e-32] [-2.32000627e-32 6.26367060e-49 2.43044986e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.50924978e-11 -1.50924978e-11 -1.00245058e-11 -1.30223054e-26 -2.14723930e-44 -2.60207992e-59] 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