element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 16:19:31 -73.837825 0.468852 BFGS: 1 16:19:31 -73.932337 0.411499 BFGS: 2 16:19:31 -74.175956 0.217437 BFGS: 3 16:19:32 -74.190724 0.220108 BFGS: 4 16:19:32 -74.302285 0.044991 BFGS: 5 16:19:32 -74.304006 0.028267 BFGS: 6 16:19:32 -74.304172 0.030223 BFGS: 7 16:19:32 -74.304223 0.030327 BFGS: 8 16:19:32 -74.304813 0.030510 BFGS: 9 16:19:32 -74.305790 0.031277 BFGS: 10 16:19:32 -74.307991 0.046194 BFGS: 11 16:19:32 -74.310274 0.045809 BFGS: 12 16:19:32 -74.312289 0.029549 BFGS: 13 16:19:32 -74.313010 0.007082 BFGS: 14 16:19:32 -74.313063 0.001070 BFGS: 15 16:19:32 -74.313067 0.000056 BFGS: 16 16:19:32 -74.313067 0.000007 BFGS: 17 16:19:32 -74.313067 0.000000 BFGS: 18 16:19:32 -74.313067 0.000000 Minimization converged after 18 steps. Maximum force component: 1.9883149771052033e-09 eV/Angstrom Maximum stress component: 1.1155915009687581e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.44512554e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.44512554e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.66580839e-01 0.00000000e+00 2.50000000e-01] [3.33419161e-01 0.00000000e+00 7.50000000e-01] [8.33419161e-01 5.00000000e-01 2.50000000e-01] [6.66580839e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.66580839e-01 2.39004940e-36] [7.50000000e-01 3.33419161e-01 0.00000000e+00] [2.50000000e-01 8.33419161e-01 5.00000000e-01] [7.50000000e-01 6.66580839e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.66580839e-01] [6.14192315e-34 7.50000000e-01 3.33419161e-01] [5.00000000e-01 2.50000000e-01 8.33419161e-01] [5.00000000e-01 7.50000000e-01 6.66580839e-01] [8.33419161e-01 1.73262203e-34 7.50000000e-01] [6.66580839e-01 1.72500256e-34 2.50000000e-01] [1.66580839e-01 5.00000000e-01 7.50000000e-01] [3.33419161e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.33419161e-01 0.00000000e+00] [2.50000000e-01 6.66580839e-01 1.80977151e-37] [7.50000000e-01 1.66580839e-01 5.00000000e-01] [2.50000000e-01 3.33419161e-01 5.00000000e-01] [8.78765165e-34 7.50000000e-01 8.33419161e-01] [0.00000000e+00 2.50000000e-01 6.66580839e-01] [5.00000000e-01 7.50000000e-01 1.66580839e-01] [5.00000000e-01 2.50000000e-01 3.33419161e-01] [1.07282263e-01 1.07282263e-01 1.07282263e-01] [3.92717737e-01 8.92717737e-01 6.07282263e-01] [8.92717737e-01 6.07282263e-01 3.92717737e-01] [6.07282263e-01 3.92717737e-01 8.92717737e-01] [6.07282263e-01 6.07282263e-01 6.07282263e-01] [8.92717737e-01 3.92717737e-01 1.07282263e-01] [3.92717737e-01 1.07282263e-01 8.92717737e-01] [1.07282263e-01 8.92717737e-01 3.92717737e-01] [8.92717737e-01 8.92717737e-01 8.92717737e-01] [6.07282263e-01 1.07282263e-01 3.92717737e-01] [1.07282263e-01 3.92717737e-01 6.07282263e-01] [3.92717737e-01 6.07282263e-01 1.07282263e-01] [3.92717737e-01 3.92717737e-01 3.92717737e-01] [1.07282263e-01 6.07282263e-01 8.92717737e-01] [6.07282263e-01 8.92717737e-01 1.07282263e-01] [8.92717737e-01 1.07282263e-01 6.07282263e-01]] cellpar = Cell([[8.539837296996058, -7.696030920825219e-38, 0.0], [1.1344339802041855e-37, 8.539837296996058, 0.0], [0.0, 0.0, 8.539837296996058]]) forces = [[ 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] [ 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] [-7.24524647e-10 -3.28942567e-33 -1.05261622e-31] [ 7.24524647e-10 8.77180180e-32 7.89462162e-32] [ 7.24524647e-10 -3.50872072e-32 -5.26308108e-32] [-7.24524647e-10 -1.75436036e-32 3.85959279e-31] [-9.62460233e-48 -7.24524647e-10 -6.46920383e-32] [ 7.01744144e-32 7.24524647e-10 7.01744144e-32] [-7.01744144e-32 7.24524647e-10 3.50872072e-32] [-8.77180180e-33 -7.24524647e-10 -5.26308108e-32] [-7.89462162e-32 -1.22805225e-31 -7.24524647e-10] [ 1.75436036e-32 7.01744144e-32 7.24524647e-10] [ 2.63154054e-32 -7.01744144e-32 7.24524647e-10] [-5.26308108e-32 1.22805225e-31 -7.24524647e-10] [ 7.24524647e-10 -6.52935635e-48 1.84207838e-31] [-7.24524647e-10 -7.01744144e-32 1.05261622e-31] [-7.24524647e-10 6.52935635e-48 -1.22805225e-31] [ 7.24524647e-10 -7.01744144e-32 -2.80697658e-31] [-1.00875721e-31 7.24524647e-10 -3.50872072e-32] [ 1.05261622e-31 -7.24524647e-10 0.00000000e+00] [-1.05261622e-31 -7.24524647e-10 -1.75436036e-32] [ 9.62460233e-48 7.24524647e-10 -3.50872072e-32] [-1.75436036e-32 -8.77180180e-32 7.24524647e-10] [ 1.51482266e-69 1.14033423e-31 -7.24524647e-10] [-1.75436036e-32 -1.05261622e-31 -7.24524647e-10] [ 1.16524820e-70 8.77180180e-33 7.24524647e-10] [-1.98831498e-09 -1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 -1.98831498e-09 1.98831498e-09] [-1.98831498e-09 1.98831498e-09 1.98831498e-09] [-1.98831498e-09 -1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 -1.98831498e-09 1.98831498e-09] [-1.98831498e-09 1.98831498e-09 1.98831498e-09] [ 1.98831498e-09 1.98831498e-09 1.98831498e-09] [-1.98831498e-09 -1.98831498e-09 1.98831498e-09] [-1.98831498e-09 1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 -1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 1.98831498e-09 1.98831498e-09] [-1.98831498e-09 -1.98831498e-09 1.98831498e-09] [-1.98831498e-09 1.98831498e-09 -1.98831498e-09] [ 1.98831498e-09 -1.98831498e-09 -1.98831498e-09]] stress = [ 1.11559150e-10 1.11559150e-10 1.11559150e-10 0.00000000e+00 0.00000000e+00 -2.25351267e-34] energy per atom = -1.548188892303003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0