element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4868', '0.34394406'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.34394406 0.34394406 0.34394406] [0. 0. 0. ]] spacegroup = 205 cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]] ========================================= Step Time Energy fmax BFGS: 0 15:02:30 -157.394814 0.9619 BFGS: 1 15:02:30 -157.496499 0.7175 BFGS: 2 15:02:30 -157.661201 0.3117 BFGS: 3 15:02:30 -157.669169 0.2681 BFGS: 4 15:02:30 -157.675166 0.2135 BFGS: 5 15:02:30 -157.684015 0.1279 BFGS: 6 15:02:30 -157.690981 0.0907 BFGS: 7 15:02:30 -157.693386 0.0266 BFGS: 8 15:02:30 -157.693601 0.0042 BFGS: 9 15:02:30 -157.693484 0.0004 BFGS: 10 15:02:30 -157.693590 0.0001 BFGS: 11 15:02:30 -157.693587 0.0000 BFGS: 12 15:02:30 -157.693590 0.0000 BFGS: 13 15:02:30 -157.693589 0.0000 BFGS: 14 15:02:30 -157.693591 0.0000 BFGS: 15 15:02:30 -157.693592 0.0000 BFGS: 16 15:02:30 -157.693590 0.0000 BFGS: 17 15:02:30 -157.693478 0.0001 BFGS: 18 15:02:30 -157.693597 0.0001 BFGS: 19 15:02:30 -157.693588 0.0000 BFGS: 20 15:02:30 -157.693585 0.0000 BFGS: 21 15:02:30 -157.693584 0.0000 BFGS: 22 15:02:30 -157.693585 0.0000 BFGS: 23 15:02:30 -157.693584 0.0000 BFGS: 24 15:02:30 -157.693472 0.0001 BFGS: 25 15:02:30 -157.693598 0.0001 BFGS: 26 15:02:30 -157.693585 0.0000 BFGS: 27 15:02:30 -157.693588 0.0000 BFGS: 28 15:02:30 -157.693592 0.0000 BFGS: 29 15:02:30 -157.693478 0.0001 BFGS: 30 15:02:30 -157.693593 0.0001 BFGS: 31 15:02:30 -157.693586 0.0000 BFGS: 32 15:02:30 -157.693586 0.0000 BFGS: 33 15:02:30 -157.693584 0.0000 BFGS: 34 15:02:30 -157.693589 0.0000 BFGS: 35 15:02:30 -157.693584 0.0000 BFGS: 36 15:02:30 -157.693586 0.0000 BFGS: 37 15:02:30 -157.693583 0.0000 BFGS: 38 15:02:30 -157.693584 0.0000 BFGS: 39 15:02:30 -157.693584 0.0000 BFGS: 40 15:02:30 -157.693584 0.0000 Minimization converged after 40 steps. Maximum force component: 5.635200720407093e-10 eV/Angstrom Maximum stress component: 3.1151638484283227e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33621106 0.33621106 0.33621106] [0.16378894 0.66378894 0.83621106] [0.66378894 0.83621106 0.16378894] [0.83621106 0.16378894 0.66378894] [0.66378894 0.66378894 0.66378894] [0.83621106 0.33621106 0.16378894] [0.33621106 0.16378894 0.83621106] [0.16378894 0.83621106 0.33621106] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.448994145727679, -3.817634038613521e-37, 0.0], [-2.385312872086293e-37, 4.448994145727679, 0.0], [0.0, 0.0, 4.448994145727679]]) forces = [[ 5.63520072e-10 5.63520072e-10 5.63520072e-10] [-5.63520072e-10 -5.63520072e-10 5.63520072e-10] [-5.63520072e-10 5.63520072e-10 -5.63520072e-10] [ 5.63520072e-10 -5.63520072e-10 -5.63520072e-10] [-5.63520072e-10 -5.63520072e-10 -5.63520072e-10] [ 5.63520072e-10 5.63520072e-10 -5.63520072e-10] [ 5.63520072e-10 -5.63520072e-10 5.63520072e-10] [-5.63520072e-10 5.63520072e-10 5.63520072e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.11516385e-10 -3.11516385e-10 -3.11516385e-10 0.00000000e+00 0.00000000e+00 -2.11148503e-63] energy per atom = -13.141132027949837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0