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_Lee_2006_FeC__MO_856956178669_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 10:56:30 -3.100133 2.636015 BFGS: 1 10:56:30 -3.257998 1.082606 BFGS: 2 10:56:30 -3.298622 0.288780 BFGS: 3 10:56:30 -3.302032 0.057157 BFGS: 4 10:56:31 -3.302166 0.033981 BFGS: 5 10:56:31 -3.302187 0.025762 BFGS: 6 10:56:31 -3.302203 0.006297 BFGS: 7 10:56:31 -3.302204 0.001138 BFGS: 8 10:56:31 -3.302204 0.000081 BFGS: 9 10:56:31 -3.302204 0.000006 BFGS: 10 10:56:31 -3.302204 0.000000 BFGS: 11 10:56:31 -3.302204 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.220211320357528e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.3948396808104877, -1.2938362035392225e-34, -5.146877233247982e-32], [-1.311385733867698e-35, 2.394839680810489, -7.99295316528284e-21], [1.0131381875182762e-32, -7.857615236646254e-21, 2.3948396808541657]]) forces = [[0. 0. 0.]] stress = [-9.22021132e-11 -9.22021132e-11 -6.56745613e-11 8.00163217e-27 -5.12286056e-40 -7.36845442e-56] energy per atom = -3.302203977368815 =============================================== 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.