element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 19:14:22 -2.408243 3.3817 BFGS: 1 19:14:22 -2.607919 3.2390 BFGS: 2 19:14:22 -2.809105 3.1035 BFGS: 3 19:14:22 -3.005712 2.9843 BFGS: 4 19:14:22 -3.199088 2.8808 BFGS: 5 19:14:22 -3.390234 2.7851 BFGS: 6 19:14:22 -3.579806 2.6848 BFGS: 7 19:14:22 -3.768597 2.5900 BFGS: 8 19:14:22 -3.957512 2.4988 BFGS: 9 19:14:22 -4.147248 2.4095 BFGS: 10 19:14:22 -4.337983 2.3190 BFGS: 11 19:14:22 -4.529417 2.2268 BFGS: 12 19:14:22 -4.721555 2.1315 BFGS: 13 19:14:22 -4.914197 2.0318 BFGS: 14 19:14:22 -5.106915 1.9268 BFGS: 15 19:14:22 -5.299079 1.8197 BFGS: 16 19:14:22 -5.490254 1.7146 BFGS: 17 19:14:22 -5.679252 1.6018 BFGS: 18 19:14:22 -5.864481 1.4792 BFGS: 19 19:14:22 -6.043742 1.4078 BFGS: 20 19:14:22 -6.214962 1.3765 BFGS: 21 19:14:22 -6.375989 1.3216 BFGS: 22 19:14:22 -6.524610 1.2420 BFGS: 23 19:14:22 -6.658993 1.1374 BFGS: 24 19:14:22 -6.777245 1.0084 BFGS: 25 19:14:22 -6.877599 0.8566 BFGS: 26 19:14:22 -6.958704 0.6841 BFGS: 27 19:14:22 -7.019716 0.4935 BFGS: 28 19:14:22 -7.060313 0.2871 BFGS: 29 19:14:22 -7.080700 0.0771 BFGS: 30 19:14:22 -7.083724 0.0668 BFGS: 31 19:14:22 -7.083881 0.0655 BFGS: 32 19:14:22 -7.085068 0.0772 BFGS: 33 19:14:22 -7.085872 0.0608 BFGS: 34 19:14:22 -7.086276 0.0274 BFGS: 35 19:14:22 -7.086341 0.0122 BFGS: 36 19:14:22 -7.086351 0.0138 BFGS: 37 19:14:22 -7.086357 0.0146 BFGS: 38 19:14:22 -7.086371 0.0158 BFGS: 39 19:14:22 -7.086413 0.0180 BFGS: 40 19:14:22 -7.086514 0.0210 BFGS: 41 19:14:22 -7.086764 0.0247 BFGS: 42 19:14:22 -7.087278 0.0270 BFGS: 43 19:14:22 -7.087785 0.0253 BFGS: 44 19:14:22 -7.088291 0.0212 BFGS: 45 19:14:22 -7.088745 0.0157 BFGS: 46 19:14:22 -7.089089 0.0095 BFGS: 47 19:14:22 -7.089159 0.0036 BFGS: 48 19:14:22 -7.089233 0.0015 BFGS: 49 19:14:22 -7.089236 0.0003 BFGS: 50 19:14:22 -7.089236 0.0000 BFGS: 51 19:14:22 -7.089236 0.0000 BFGS: 52 19:14:22 -7.089236 0.0000 BFGS: 53 19:14:22 -7.089236 0.0000 Minimization converged after 53 steps. Maximum force component: 9.154894471631245e-10 eV/Angstrom Maximum stress component: 1.3001386884473756e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.41910882e-01 2.41910882e-01 0.00000000e+00] [7.58089118e-01 7.58089118e-01 2.64008343e-33] [2.58089118e-01 7.41910882e-01 5.00000000e-01] [7.41910882e-01 2.58089118e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.53225541105135, -2.6857165443155308e-36, 8.733207665275448e-32], [1.164210392117613e-36, 4.53225541105135, -2.7609652224818342e-17], [5.590675733351096e-32, -1.6689084401445075e-17, 3.501580152917893]]) forces = [[-9.15489447e-10 -9.15489447e-10 5.57699047e-27] [ 9.15489447e-10 9.15489447e-10 -5.57699047e-27] [ 9.15489447e-10 -9.15489447e-10 5.57699047e-27] [-9.15489447e-10 9.15489447e-10 -5.57699047e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.30013869e-10 1.30013869e-10 -4.85697545e-11 -1.43770334e-26 1.55335960e-33 1.88041577e-49] energy per atom = -1.1815394069905856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0