element(s): ['Pb'] 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: ['3.5121', '1.6714786'] model name: MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5121, 0, 0], [-1.75605, 3.0415678206313, 0], [0, 0, 5.8704]] ========================================= Step Time Energy fmax BFGS: 0 00:17:59 -4.062594 0.372974 BFGS: 1 00:17:59 -4.065913 0.322008 BFGS: 2 00:17:59 -4.073051 0.069540 BFGS: 3 00:17:59 -4.073211 0.057280 BFGS: 4 00:17:59 -4.073480 0.066566 BFGS: 5 00:17:59 -4.073866 0.053967 BFGS: 6 00:17:59 -4.074055 0.022438 BFGS: 7 00:17:59 -4.074089 0.004764 BFGS: 8 00:17:59 -4.074091 0.000658 BFGS: 9 00:17:59 -4.074091 0.000046 BFGS: 10 00:17:59 -4.074091 0.000002 BFGS: 11 00:17:59 -4.074091 0.000000 BFGS: 12 00:17:59 -4.074091 0.000000 Minimization converged after 12 steps. Maximum force component: 1.1768831885766176e-32 eV/Angstrom Maximum stress component: 8.109243697240213e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.4967627968867916, -2.03597781500601e-19, -3.139247007886036e-36], [-1.7483813984433958, 3.0282854131122865, -1.196557532112009e-35], [1.766536227892105e-36, -1.9724860604513402e-36, 5.728806452727022]]) forces = [[-1.79587205e-33 9.33162489e-33 -1.17688319e-32] [-5.38761614e-33 3.11054163e-33 1.17688319e-32]] stress = [-8.10924370e-12 -8.10924370e-12 -9.75959368e-14 -4.73661675e-34 3.07920413e-48 1.72622642e-27] energy per atom = -2.037045608127411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0