element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:32:30 -35.465913 1.136946 BFGS: 1 17:32:30 -35.577042 0.508720 BFGS: 2 17:32:30 -35.616849 0.522687 BFGS: 3 17:32:30 -35.626427 0.504194 BFGS: 4 17:32:30 -35.661761 0.362549 BFGS: 5 17:32:30 -35.685544 0.257112 BFGS: 6 17:32:30 -35.696065 0.219737 BFGS: 7 17:32:30 -35.697282 0.181740 BFGS: 8 17:32:30 -35.698224 0.135569 BFGS: 9 17:32:30 -35.699139 0.093146 BFGS: 10 17:32:30 -35.700736 0.077941 BFGS: 11 17:32:30 -35.701613 0.044873 BFGS: 12 17:32:30 -35.701838 0.010180 BFGS: 13 17:32:30 -35.701854 0.001785 BFGS: 14 17:32:30 -35.701855 0.000089 BFGS: 15 17:32:30 -35.701855 0.000005 BFGS: 16 17:32:30 -35.701855 0.000000 BFGS: 17 17:32:30 -35.701855 0.000000 Minimization converged after 17 steps. Maximum force component: 4.694899087553941e-10 eV/Angstrom Maximum stress component: 5.917628351501403e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.81671171 0.81671171 0. ] [0.18328829 0.18328829 0. ] [0.18328829 0.81671171 0. ] [0.81671171 0.18328829 0. ] [0.31671171 0.31671171 0.5 ] [0.68328829 0.68328829 0.5 ] [0.68328829 0.31671171 0.5 ] [0.31671171 0.68328829 0.5 ]] cellpar = Cell([[6.544412830538839, 2.1326507120395784e-36, 9.604391737578457e-33], [-3.3710117746234386e-36, 6.54441283053884, -6.452240000209906e-17], [-1.179119575019365e-33, -3.728241396741277e-17, 3.894311077967936]]) forces = [[ 4.69489909e-10 4.69489909e-10 -4.62877518e-27] [-4.69489909e-10 -4.69489909e-10 4.62879918e-27] [-4.69489909e-10 4.69489909e-10 -4.62870318e-27] [ 4.69489909e-10 -4.69489909e-10 4.62872718e-27] [ 4.69489909e-10 4.69489909e-10 -4.62891919e-27] [-4.69489909e-10 -4.69489909e-10 4.62896719e-27] [-4.69489909e-10 4.69489909e-10 -4.62891919e-27] [ 4.69489909e-10 -4.69489909e-10 4.62870318e-27]] stress = [ 1.02755239e-11 1.02755239e-11 -5.91762835e-11 6.93437075e-27 -2.41818285e-33 2.68472228e-49] energy per atom = -4.462731860786638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0