element(s): ['Mg'] 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: ['3.1895', '1.6237655'] model name: MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.1895, 0, 0], [-1.59475, 2.7621880253705, 0], [0, 0, 5.179]] ========================================= Step Time Energy fmax BFGS: 0 15:00:17 -3.097327 0.0912 BFGS: 1 15:00:17 -3.097623 0.0807 BFGS: 2 15:00:17 -3.098674 0.0054 BFGS: 3 15:00:17 -3.098676 0.0070 BFGS: 4 15:00:17 -3.098678 0.0074 BFGS: 5 15:00:17 -3.098682 0.0063 BFGS: 6 15:00:17 -3.098684 0.0034 BFGS: 7 15:00:17 -3.098686 0.0009 BFGS: 8 15:00:17 -3.098686 0.0002 BFGS: 9 15:00:17 -3.098686 0.0000 BFGS: 10 15:00:17 -3.098686 0.0000 BFGS: 11 15:00:17 -3.098686 0.0000 BFGS: 12 15:00:17 -3.098686 0.0000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0681831452056366e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.209064972677854, -5.4092854252504445e-18, 2.6284379666283355e-41], [-1.604532486338927, 2.7791317887338365, 4.4801494538895874e-41], [1.1236815310813702e-37, 3.4130039645783925e-37, 5.196910589971892]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.06818315e-11 -1.06818315e-11 -7.42185083e-13 -1.42237733e-34 2.74491977e-49 1.29491930e-27] energy per atom = -1.5493428501565654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0