element(s): ['Fe'] AFLOW prototype label: A_tP1_123_a 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: ['2.2256', '1.0359004'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]] ========================================= Step Time Energy fmax BFGS: 0 01:07:03 -3.100133 2.636015 BFGS: 1 01:07:03 -3.257998 1.082606 BFGS: 2 01:07:03 -3.298622 0.288780 BFGS: 3 01:07:03 -3.302032 0.057157 BFGS: 4 01:07:03 -3.302166 0.033981 BFGS: 5 01:07:03 -3.302187 0.025762 BFGS: 6 01:07:03 -3.302203 0.006297 BFGS: 7 01:07:03 -3.302204 0.001138 BFGS: 8 01:07:03 -3.302204 0.000081 BFGS: 9 01:07:03 -3.302204 0.000006 BFGS: 10 01:07:04 -3.302204 0.000000 BFGS: 11 01:07:04 -3.302204 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.220114120153926e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.394839680833669, -2.5347519456864527e-34, -3.0222088066364314e-38], [-3.0056075232639404e-34, 2.394839680833669, 1.9176672556722624e-20], [2.0678355066890628e-35, 1.9171363119208925e-20, 2.3948396808773458]]) forces = [[0. 0. 0.]] stress = [-9.22011412e-11 -9.22011412e-11 -6.56740965e-11 4.34191858e-28 2.29049006e-46 -6.03391117e-61] energy per atom = -3.3022039773279297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.