element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 16:23:58 -182.400643 0.702267 BFGS: 1 16:23:59 -182.474047 0.492807 BFGS: 2 16:23:59 -182.539607 0.358617 BFGS: 3 16:23:59 -182.550956 0.318319 BFGS: 4 16:23:59 -182.565937 0.257875 BFGS: 5 16:23:59 -182.580251 0.278035 BFGS: 6 16:23:59 -182.609080 0.380592 BFGS: 7 16:23:59 -182.637416 0.379984 BFGS: 8 16:23:59 -182.665280 0.398485 BFGS: 9 16:23:59 -182.691727 0.374946 BFGS: 10 16:23:59 -182.716415 0.314279 BFGS: 11 16:23:59 -182.741626 0.251877 BFGS: 12 16:23:59 -182.768697 0.383983 BFGS: 13 16:23:59 -182.798196 0.472697 BFGS: 14 16:23:59 -182.830252 0.501462 BFGS: 15 16:23:59 -182.864097 0.443385 BFGS: 16 16:23:59 -182.892069 0.226160 BFGS: 17 16:23:59 -182.900016 0.099696 BFGS: 18 16:23:59 -182.903298 0.049032 BFGS: 19 16:23:59 -182.903997 0.062195 BFGS: 20 16:23:59 -182.904807 0.047498 BFGS: 21 16:23:59 -182.905080 0.019712 BFGS: 22 16:23:59 -182.905134 0.004399 BFGS: 23 16:23:59 -182.905136 0.000465 BFGS: 24 16:23:59 -182.905136 0.000086 BFGS: 25 16:23:59 -182.905136 0.000031 BFGS: 26 16:23:59 -182.905136 0.000008 BFGS: 27 16:23:59 -182.905136 0.000000 BFGS: 28 16:23:59 -182.905136 0.000000 BFGS: 29 16:23:59 -182.905136 0.000000 Minimization converged after 29 steps. Maximum force component: 1.2825883700014658e-09 eV/Angstrom Maximum stress component: 3.4730184578698476e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15546015 0.15546015 0.15546015] [0.34453985 0.84453985 0.65546015] [0.84453985 0.65546015 0.34453985] [0.65546015 0.34453985 0.84453985] [0.63739314 0.66401476 0.03674706] [0.86260686 0.33598524 0.53674706] [0.36260686 0.16401476 0.46325294] [0.13739314 0.83598524 0.96325294] [0.03674706 0.63739314 0.66401476] [0.53674706 0.86260686 0.33598524] [0.46325294 0.36260686 0.16401476] [0.96325294 0.13739314 0.83598524] [0.66401476 0.03674706 0.63739314] [0.33598524 0.53674706 0.86260686] [0.16401476 0.46325294 0.36260686] [0.83598524 0.96325294 0.13739314] [0.28737897 0.28737897 0.28737897] [0.21262103 0.71262103 0.78737897] [0.71262103 0.78737897 0.21262103] [0.78737897 0.21262103 0.71262103] [0.02397368 0.02397368 0.02397368] [0.47602632 0.97602632 0.52397368] [0.97602632 0.52397368 0.47602632] [0.52397368 0.47602632 0.97602632]] cellpar = Cell([7.060669821449693, 7.060669821449693, 7.060669821449693]) forces = [[-1.28258837e-09 -1.28258837e-09 -1.28258837e-09] [ 1.28258837e-09 1.28258837e-09 -1.28258837e-09] [ 1.28258837e-09 -1.28258837e-09 1.28258837e-09] [-1.28258837e-09 1.28258837e-09 1.28258837e-09] [ 8.61847117e-10 9.29878219e-10 6.76783021e-10] [-8.61847117e-10 -9.29878219e-10 6.76783021e-10] [-8.61847117e-10 9.29878219e-10 -6.76783021e-10] [ 8.61847117e-10 -9.29878219e-10 -6.76783021e-10] [ 6.76783021e-10 8.61847117e-10 9.29878219e-10] [ 6.76783021e-10 -8.61847117e-10 -9.29878219e-10] [-6.76783021e-10 -8.61847117e-10 9.29878219e-10] [-6.76783021e-10 8.61847117e-10 -9.29878219e-10] [ 9.29878219e-10 6.76783021e-10 8.61847117e-10] [-9.29878219e-10 6.76783021e-10 -8.61847117e-10] [ 9.29878219e-10 -6.76783021e-10 -8.61847117e-10] [-9.29878219e-10 -6.76783021e-10 8.61847117e-10] [ 1.18600125e-09 1.18600125e-09 1.18600125e-09] [-1.18600125e-09 -1.18600125e-09 1.18600125e-09] [-1.18600125e-09 1.18600125e-09 -1.18600125e-09] [ 1.18600125e-09 -1.18600125e-09 -1.18600125e-09] [ 5.42059992e-10 5.42059992e-10 5.42059992e-10] [-5.42059992e-10 -5.42059992e-10 5.42059992e-10] [-5.42059992e-10 5.42059992e-10 -5.42059992e-10] [ 5.42059992e-10 -5.42059992e-10 -5.42059992e-10]] stress = [3.47301846e-12 3.47301846e-12 3.47301846e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.621047343110615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0