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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 ==== 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 17:42:03 -3.237173 1.761588 BFGS: 1 17:42:04 -3.311011 0.940303 BFGS: 2 17:42:04 -3.347834 0.215723 BFGS: 3 17:42:04 -3.349925 0.027770 BFGS: 4 17:42:04 -3.349965 0.027372 BFGS: 5 17:42:04 -3.349980 0.017501 BFGS: 6 17:42:04 -3.349987 0.003898 BFGS: 7 17:42:04 -3.349987 0.000721 BFGS: 8 17:42:04 -3.349987 0.000047 BFGS: 9 17:42:04 -3.349987 0.000004 BFGS: 10 17:42:04 -3.349987 0.000000 BFGS: 11 17:42:04 -3.349987 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.126173671493212e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.367563815507737, 4.993490211039854e-35, 1.1684777539945733e-32], [-1.836537895228967e-34, 2.367563815507736, -2.7596922206119657e-18], [2.480954779825747e-32, -2.78587886905849e-18, 2.367563815564592]]) forces = [[0. 0. 0.]] stress = [-6.12617367e-11 -6.12617367e-11 -2.57613014e-11 -2.09412538e-26 -2.95270329e-35 -7.10539323e-51] energy per atom = -3.3499874308964688 =============================================== 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.