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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 19:28:35 -6.362959 1.6203 BFGS: 1 19:28:35 -6.474632 1.5928 BFGS: 2 19:28:35 -6.710093 1.5424 BFGS: 3 19:28:35 -6.937887 1.4892 BFGS: 4 19:28:35 -7.157422 1.4350 BFGS: 5 19:28:35 -7.368932 1.3829 BFGS: 6 19:28:35 -7.572729 1.3328 BFGS: 7 19:28:35 -7.769104 1.2844 BFGS: 8 19:28:35 -7.958328 1.2377 BFGS: 9 19:28:35 -8.140665 1.1929 BFGS: 10 19:28:35 -8.316376 1.1496 BFGS: 11 19:28:35 -8.485693 1.1083 BFGS: 12 19:28:35 -8.649024 1.0695 BFGS: 13 19:28:35 -8.806612 1.0318 BFGS: 14 19:28:35 -8.958629 0.9953 BFGS: 15 19:28:35 -9.105229 0.9597 BFGS: 16 19:28:35 -9.246557 0.9250 BFGS: 17 19:28:35 -9.382746 0.8912 BFGS: 18 19:28:35 -9.513916 0.8581 BFGS: 19 19:28:35 -9.640166 0.8253 BFGS: 20 19:28:35 -9.761460 0.7924 BFGS: 21 19:28:35 -9.878021 0.7628 BFGS: 22 19:28:35 -9.990268 0.7344 BFGS: 23 19:28:35 -10.098285 0.7064 BFGS: 24 19:28:35 -10.202134 0.6789 BFGS: 25 19:28:35 -10.301873 0.6517 BFGS: 26 19:28:35 -10.397552 0.6248 BFGS: 27 19:28:35 -10.489217 0.5981 BFGS: 28 19:28:35 -10.576906 0.5718 BFGS: 29 19:28:35 -10.660653 0.5456 BFGS: 30 19:28:35 -10.740487 0.5196 BFGS: 31 19:28:35 -10.816436 0.4937 BFGS: 32 19:28:35 -10.888521 0.4680 BFGS: 33 19:28:35 -10.956756 0.4418 BFGS: 34 19:28:35 -11.020594 0.4100 BFGS: 35 19:28:35 -11.079685 0.3785 BFGS: 36 19:28:35 -11.134056 0.3471 BFGS: 37 19:28:35 -11.183731 0.3158 BFGS: 38 19:28:35 -11.228734 0.2847 BFGS: 39 19:28:35 -11.269092 0.2538 BFGS: 40 19:28:35 -11.304828 0.2231 BFGS: 41 19:28:35 -11.335969 0.1925 BFGS: 42 19:28:35 -11.362544 0.1622 BFGS: 43 19:28:35 -11.384585 0.1320 BFGS: 44 19:28:35 -11.402124 0.1021 BFGS: 45 19:28:35 -11.415199 0.0725 BFGS: 46 19:28:35 -11.423853 0.0431 BFGS: 47 19:28:35 -11.428131 0.0141 BFGS: 48 19:28:35 -11.428647 0.0049 BFGS: 49 19:28:35 -11.428650 0.0048 BFGS: 50 19:28:35 -11.428686 0.0020 BFGS: 51 19:28:35 -11.428697 0.0010 BFGS: 52 19:28:35 -11.428700 0.0002 BFGS: 53 19:28:35 -11.428700 0.0000 BFGS: 54 19:28:35 -11.428700 0.0000 BFGS: 55 19:28:35 -11.428700 0.0000 BFGS: 56 19:28:35 -11.428700 0.0000 Minimization converged after 56 steps. Maximum force component: 6.425253591802657e-11 eV/Angstrom Maximum stress component: 5.490333948213336e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34059211 0.34059211 0.34059211] [0.15940789 0.65940789 0.84059211] [0.65940789 0.84059211 0.15940789] [0.84059211 0.15940789 0.65940789] [0.65940789 0.65940789 0.65940789] [0.84059211 0.34059211 0.15940789] [0.34059211 0.15940789 0.84059211] [0.15940789 0.84059211 0.34059211] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[5.3644804289571075, -1.3769641341654286e-38, 0.0], [1.2347408529513414e-37, 5.3644804289571075, 0.0], [0.0, 0.0, 5.3644804289571075]]) forces = [[ 6.42525359e-11 6.42525359e-11 6.42525359e-11] [-6.42525359e-11 -6.42525359e-11 6.42525359e-11] [-6.42525359e-11 6.42525359e-11 -6.42525359e-11] [ 6.42525359e-11 -6.42525359e-11 -6.42525359e-11] [-6.42525359e-11 -6.42525359e-11 -6.42525359e-11] [ 6.42525359e-11 6.42525359e-11 -6.42525359e-11] [ 6.42525359e-11 -6.42525359e-11 6.42525359e-11] [-6.42525359e-11 6.42525359e-11 6.42525359e-11] [ 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 = [-5.49033395e-11 -5.49033395e-11 -5.49033395e-11 0.00000000e+00 0.00000000e+00 1.42772273e-34] energy per atom = -0.9523916974795053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0