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 16:23:57 -157.394814 0.961923 BFGS: 1 16:23:57 -157.496499 0.717537 BFGS: 2 16:23:57 -157.661201 0.311700 BFGS: 3 16:23:57 -157.669169 0.268133 BFGS: 4 16:23:57 -157.675166 0.213482 BFGS: 5 16:23:57 -157.684015 0.127912 BFGS: 6 16:23:57 -157.690981 0.090673 BFGS: 7 16:23:57 -157.693386 0.026647 BFGS: 8 16:23:57 -157.693601 0.004171 BFGS: 9 16:23:57 -157.693484 0.000429 BFGS: 10 16:23:57 -157.693590 0.000073 BFGS: 11 16:23:58 -157.693587 0.000011 BFGS: 12 16:23:58 -157.693590 0.000000 BFGS: 13 16:23:58 -157.693589 0.000000 BFGS: 14 16:23:58 -157.693591 0.000000 BFGS: 15 16:23:58 -157.693592 0.000000 BFGS: 16 16:23:58 -157.693590 0.000000 BFGS: 17 16:23:58 -157.693478 0.000071 BFGS: 18 16:23:58 -157.693597 0.000073 BFGS: 19 16:23:58 -157.693588 0.000035 BFGS: 20 16:23:58 -157.693585 0.000000 BFGS: 21 16:23:58 -157.693584 0.000001 BFGS: 22 16:23:58 -157.693585 0.000000 BFGS: 23 16:23:58 -157.693584 0.000000 BFGS: 24 16:23:58 -157.693472 0.000071 BFGS: 25 16:23:58 -157.693598 0.000071 BFGS: 26 16:23:58 -157.693585 0.000035 BFGS: 27 16:23:58 -157.693588 0.000002 BFGS: 28 16:23:58 -157.693592 0.000000 BFGS: 29 16:23:58 -157.693478 0.000071 BFGS: 30 16:23:58 -157.693593 0.000090 BFGS: 31 16:23:58 -157.693586 0.000039 BFGS: 32 16:23:58 -157.693586 0.000001 BFGS: 33 16:23:58 -157.693584 0.000000 BFGS: 34 16:23:58 -157.693589 0.000000 BFGS: 35 16:23:58 -157.693584 0.000000 BFGS: 36 16:23:58 -157.693586 0.000000 BFGS: 37 16:23:58 -157.693583 0.000000 BFGS: 38 16:23:58 -157.693584 0.000000 BFGS: 39 16:23:58 -157.693584 0.000000 BFGS: 40 16:23:58 -157.693584 0.000000 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, -3.818490977350761e-37, 0.0], [-2.383669957269171e-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 -3.16351781e-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