element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 14:31:25 -18.505740 0.5014 BFGS: 1 14:31:25 -18.510474 0.3187 BFGS: 2 14:31:25 -18.513655 0.1862 BFGS: 3 14:31:25 -18.517776 0.1779 BFGS: 4 14:31:25 -18.519204 0.0845 BFGS: 5 14:31:25 -18.519467 0.0432 BFGS: 6 14:31:25 -18.519568 0.0449 BFGS: 7 14:31:25 -18.519777 0.0442 BFGS: 8 14:31:25 -18.519932 0.0376 BFGS: 9 14:31:25 -18.519993 0.0151 BFGS: 10 14:31:25 -18.520000 0.0023 BFGS: 11 14:31:25 -18.520000 0.0001 BFGS: 12 14:31:25 -18.520000 0.0000 BFGS: 13 14:31:25 -18.520000 0.0000 BFGS: 14 14:31:25 -18.520000 0.0000 Minimization converged after 14 steps. Maximum force component: 5.3075899508758795e-09 eV/Angstrom Maximum stress component: 1.8020055387044845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5625 ] [0.66666666 0.33333334 0.0625 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.9375 ]] cellpar = Cell([[3.840296928143251, 5.581051645842566e-19, -3.9589173056073096e-37], [-1.9201484640716255, 3.325794697847397, -2.869723274107211e-36], [5.300173802056014e-37, 3.2583501988401775e-36, 6.2711786247320145]]) forces = [[ 4.04322476e-32 -1.53725942e-32 -5.30758995e-09] [-4.48578344e-46 -2.75769322e-45 -5.30758995e-09] [-4.03089785e-32 1.51590860e-32 5.30758995e-09] [ 4.48578344e-46 2.75769322e-45 5.30758995e-09]] stress = [ 1.74007680e-10 1.74007680e-10 1.80200554e-10 -3.54590505e-33 -6.82409745e-34 -2.02848444e-26] energy per atom = -4.629999999935997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0