element(s): ['Al', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9793'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.9793, 0, 0], [0, 5.9793, 0], [0, 0, 5.9793]] ========================================= Step Time Energy fmax BFGS: 0 16:33:02 -58.855015 1.777053 BFGS: 1 16:33:02 -58.989265 1.748341 BFGS: 2 16:33:02 -59.247163 1.689884 BFGS: 3 16:33:02 -59.496100 1.628839 BFGS: 4 16:33:02 -59.735682 1.565134 BFGS: 5 16:33:03 -59.965504 1.498697 BFGS: 6 16:33:03 -60.185151 1.429452 BFGS: 7 16:33:03 -60.394195 1.357322 BFGS: 8 16:33:03 -60.592199 1.282230 BFGS: 9 16:33:03 -60.778712 1.204094 BFGS: 10 16:33:03 -60.953271 1.122833 BFGS: 11 16:33:03 -61.113857 1.014781 BFGS: 12 16:33:03 -61.258065 0.909172 BFGS: 13 16:33:03 -61.386881 0.809046 BFGS: 14 16:33:03 -61.500918 0.711715 BFGS: 15 16:33:03 -61.600429 0.615070 BFGS: 16 16:33:03 -61.685390 0.517458 BFGS: 17 16:33:03 -61.755553 0.417592 BFGS: 18 16:33:03 -61.810505 0.314485 BFGS: 19 16:33:03 -61.849700 0.207402 BFGS: 20 16:33:03 -61.872500 0.095810 BFGS: 21 16:33:03 -61.878459 0.003882 BFGS: 22 16:33:03 -61.878468 0.000070 BFGS: 23 16:33:03 -61.878468 0.000000 BFGS: 24 16:33:03 -61.878468 0.000000 Minimization converged after 24 steps. Maximum force component: 5.5213982187914026e-30 eV/Angstrom Maximum stress component: 5.369085776729594e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.44394859e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.15932778e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.71977593e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.46636915e-48 5.00000000e-01 0.00000000e+00] [4.27691002e-49 1.03186556e-34 5.00000000e-01] [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]] cellpar = Cell([[5.599363012919999, 3.36799145262287e-32, 5.27165394275323e-33], [2.917956894905523e-32, 5.599363012919999, -1.6324807159820719e-18], [-5.769004324915104e-33, -1.6324807159820651e-18, 5.599363012919999]]) 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] [ 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] [-5.06128170e-31 6.44163126e-31 1.52988742e-30] [-1.26532043e-30 -3.94549914e-30 5.32584870e-30] [-2.87572824e-31 5.06128170e-31 -5.06128170e-31] [-7.82198081e-31 -3.54289719e-30 -5.06128170e-30] [ 2.94474572e-30 4.00301371e-30 -5.52139822e-30] [ 3.56590302e-31 -3.74994962e-30 -2.53064085e-30] [ 4.14104866e-31 -2.23156511e-30 -1.03526217e-31] [ 3.80746419e-30 4.09503701e-30 2.31208550e-30]] stress = [-5.36908578e-14 -5.36908578e-14 -5.36908578e-14 -5.18910757e-32 0.00000000e+00 5.11118593e-62] energy per atom = -3.8674042617093916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0