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 17:23:44 -6.362959 1.620291 BFGS: 1 17:23:45 -6.474632 1.592844 BFGS: 2 17:23:45 -6.710093 1.542404 BFGS: 3 17:23:45 -6.937887 1.489231 BFGS: 4 17:23:45 -7.157422 1.435044 BFGS: 5 17:23:45 -7.368932 1.382930 BFGS: 6 17:23:45 -7.572729 1.332758 BFGS: 7 17:23:45 -7.769104 1.284403 BFGS: 8 17:23:45 -7.958328 1.237748 BFGS: 9 17:23:45 -8.140665 1.192907 BFGS: 10 17:23:45 -8.316376 1.149602 BFGS: 11 17:23:45 -8.485693 1.108292 BFGS: 12 17:23:45 -8.649024 1.069490 BFGS: 13 17:23:45 -8.806612 1.031847 BFGS: 14 17:23:45 -8.958629 0.995275 BFGS: 15 17:23:45 -9.105229 0.959692 BFGS: 16 17:23:45 -9.246557 0.925020 BFGS: 17 17:23:45 -9.382746 0.891186 BFGS: 18 17:23:45 -9.513916 0.858120 BFGS: 19 17:23:45 -9.640166 0.825313 BFGS: 20 17:23:45 -9.761460 0.792388 BFGS: 21 17:23:45 -9.878021 0.762803 BFGS: 22 17:23:45 -9.990268 0.734399 BFGS: 23 17:23:45 -10.098285 0.706440 BFGS: 24 17:23:45 -10.202134 0.678876 BFGS: 25 17:23:45 -10.301873 0.651664 BFGS: 26 17:23:45 -10.397552 0.624764 BFGS: 27 17:23:46 -10.489217 0.598138 BFGS: 28 17:23:46 -10.576906 0.571752 BFGS: 29 17:23:46 -10.660653 0.545576 BFGS: 30 17:23:46 -10.740487 0.519582 BFGS: 31 17:23:46 -10.816436 0.493746 BFGS: 32 17:23:46 -10.888521 0.468049 BFGS: 33 17:23:46 -10.956756 0.441776 BFGS: 34 17:23:46 -11.020594 0.410030 BFGS: 35 17:23:46 -11.079685 0.378460 BFGS: 36 17:23:46 -11.134056 0.347058 BFGS: 37 17:23:46 -11.183731 0.315820 BFGS: 38 17:23:46 -11.228734 0.284744 BFGS: 39 17:23:46 -11.269092 0.253833 BFGS: 40 17:23:46 -11.304828 0.223095 BFGS: 41 17:23:46 -11.335969 0.192539 BFGS: 42 17:23:46 -11.362544 0.162180 BFGS: 43 17:23:46 -11.384585 0.132036 BFGS: 44 17:23:46 -11.402124 0.102129 BFGS: 45 17:23:47 -11.415199 0.072484 BFGS: 46 17:23:47 -11.423853 0.043130 BFGS: 47 17:23:47 -11.428131 0.014101 BFGS: 48 17:23:47 -11.428647 0.004929 BFGS: 49 17:23:47 -11.428650 0.004795 BFGS: 50 17:23:47 -11.428686 0.002028 BFGS: 51 17:23:47 -11.428697 0.000960 BFGS: 52 17:23:47 -11.428700 0.000205 BFGS: 53 17:23:47 -11.428700 0.000026 BFGS: 54 17:23:47 -11.428700 0.000002 BFGS: 55 17:23:47 -11.428700 0.000000 BFGS: 56 17:23:47 -11.428700 0.000000 Minimization converged after 56 steps. Maximum force component: 6.425213745565815e-11 eV/Angstrom Maximum stress component: 5.4903354457199956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.40592107e-01 3.40592107e-01 3.40592107e-01] [1.59407893e-01 6.59407893e-01 8.40592107e-01] [6.59407893e-01 8.40592107e-01 1.59407893e-01] [8.40592107e-01 1.59407893e-01 6.59407893e-01] [6.59407893e-01 6.59407893e-01 6.59407893e-01] [8.40592107e-01 3.40592107e-01 1.59407893e-01] [3.40592107e-01 1.59407893e-01 8.40592107e-01] [1.59407893e-01 8.40592107e-01 3.40592107e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.89245046e-54 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.3644804289571075, 4.824309753003787e-38, 0.0], [1.2321660932584403e-37, 5.3644804289571075, 0.0], [0.0, 0.0, 5.3644804289571075]]) forces = [[ 6.42521375e-11 6.42521375e-11 6.42521375e-11] [-6.42521375e-11 -6.42521375e-11 6.42521375e-11] [-6.42521375e-11 6.42521375e-11 -6.42521375e-11] [ 6.42521375e-11 -6.42521375e-11 -6.42521375e-11] [-6.42521375e-11 -6.42521375e-11 -6.42521375e-11] [ 6.42521375e-11 6.42521375e-11 -6.42521375e-11] [ 6.42521375e-11 -6.42521375e-11 6.42521375e-11] [-6.42521375e-11 6.42521375e-11 6.42521375e-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 = [-5.49033545e-11 -5.49033545e-11 -5.49033545e-11 0.00000000e+00 0.00000000e+00 -1.78465342e-35] energy per atom = -0.9523916974795047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0