element(s): ['Fe'] AFLOW prototype label: A_hP2_194_c 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: ['2.4403', '1.5759538'] model name: MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]] ========================================= Step Time Energy fmax BFGS: 0 14:58:11 -8.174803 2.730412 BFGS: 1 14:58:11 -8.398894 1.733015 BFGS: 2 14:58:11 -8.548131 0.676759 BFGS: 3 14:58:11 -8.576160 0.143484 BFGS: 4 14:58:11 -8.576972 0.049194 BFGS: 5 14:58:11 -8.577022 0.035934 BFGS: 6 14:58:11 -8.577148 0.031916 BFGS: 7 14:58:11 -8.577246 0.023541 BFGS: 8 14:58:11 -8.577288 0.008001 BFGS: 9 14:58:11 -8.577293 0.002036 BFGS: 10 14:58:11 -8.577293 0.000132 BFGS: 11 14:58:11 -8.577293 0.000007 BFGS: 12 14:58:11 -8.577293 0.000000 BFGS: 13 14:58:11 -8.577293 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.754859857106807e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.5679294054203767, -4.817053957997764e-18, 1.5552327239473882e-36], [-1.2839647027101884, 2.223892100219116, 7.179235990506144e-36], [-1.5407023744932776e-36, -1.670799238633968e-35, 4.106432062423999]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.29589113e-10 -1.29589113e-10 -2.75485986e-10 -8.99810064e-34 2.25185865e-46 9.79078983e-27] energy per atom = -4.288646620742884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0