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 16:57:55 -73.837825 0.468852 BFGS: 1 16:57:55 -73.932337 0.411499 BFGS: 2 16:57:56 -74.175956 0.217437 BFGS: 3 16:57:56 -74.190724 0.220108 BFGS: 4 16:57:56 -74.302285 0.044991 BFGS: 5 16:57:57 -74.304006 0.028267 BFGS: 6 16:57:57 -74.304172 0.030223 BFGS: 7 16:57:57 -74.304223 0.030327 BFGS: 8 16:57:57 -74.304813 0.030510 BFGS: 9 16:57:58 -74.305790 0.031277 BFGS: 10 16:57:58 -74.307991 0.046194 BFGS: 11 16:57:58 -74.310274 0.045809 BFGS: 12 16:57:59 -74.312289 0.029549 BFGS: 13 16:57:59 -74.313010 0.007082 BFGS: 14 16:57:59 -74.313063 0.001070 BFGS: 15 16:57:59 -74.313067 0.000056 BFGS: 16 16:58:00 -74.313067 0.000007 BFGS: 17 16:58:00 -74.313067 0.000000 BFGS: 18 16:58:00 -74.313067 0.000000 Minimization converged after 18 steps. Maximum force component: 1.9883139843464483e-09 eV/Angstrom Maximum stress component: 1.1155913387493538e-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] [1.46707533e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.46707533e-53 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 8.61966025e-35 2.50000000e-01] [3.33419161e-01 9.89773141e-35 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 0.00000000e+00] [7.50000000e-01 3.33419161e-01 4.32912529e-37] [2.50000000e-01 8.33419161e-01 5.00000000e-01] [7.50000000e-01 6.66580839e-01 5.00000000e-01] [6.95900427e-34 2.50000000e-01 1.66580839e-01] [1.12398414e-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 0.00000000e+00 7.50000000e-01] [6.66580839e-01 0.00000000e+00 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 3.42546401e-36] [2.50000000e-01 6.66580839e-01 1.33712482e-36] [7.50000000e-01 1.66580839e-01 5.00000000e-01] [2.50000000e-01 3.33419161e-01 5.00000000e-01] [0.00000000e+00 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, -3.278882385735008e-37, 0.0], [5.1029614563742914e-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] [-7.24525858e-10 7.89462162e-32 -3.50872072e-32] [ 7.24525858e-10 1.05261622e-31 -1.05261622e-31] [ 7.24525858e-10 7.01744144e-32 3.50872072e-32] [-7.24525858e-10 7.01744144e-32 1.75436036e-31] [ 1.05261622e-31 -7.24525858e-10 5.26308108e-32] [ 7.01744144e-32 7.24525858e-10 1.05261622e-31] [ 7.01744144e-32 7.24525858e-10 -2.10523243e-31] [-1.40348829e-31 -7.24525858e-10 -2.10523243e-31] [-8.77180180e-32 5.26308108e-32 -7.24525858e-10] [ 2.54382252e-31 -1.40348829e-31 7.24525858e-10] [-8.77180180e-33 4.38590090e-32 7.24525858e-10] [ 6.14026126e-32 3.15784865e-31 -7.24525858e-10] [ 7.24525858e-10 -1.75436036e-31 -5.26308108e-32] [-7.24525858e-10 2.78182709e-47 -2.10523243e-31] [-7.24525858e-10 2.78182709e-47 8.77180180e-33] [ 7.24525858e-10 1.05261622e-31 -1.05261622e-31] [-3.68415675e-31 7.24525858e-10 1.75436036e-32] [ 3.50872072e-31 -7.24525858e-10 1.75436036e-31] [-7.01744144e-32 -7.24525858e-10 3.50872072e-32] [-1.40348829e-31 7.24525858e-10 3.50872072e-32] [-4.19325708e-69 -7.01744144e-32 7.24525858e-10] [ 8.77180180e-33 8.77180180e-32 -7.24525858e-10] [ 3.50872072e-32 -7.01744144e-32 -7.24525858e-10] [ 4.38590090e-32 -8.77180180e-32 7.24525858e-10] [-1.98831398e-09 -1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 -1.98831398e-09 1.98831398e-09] [-1.98831398e-09 1.98831398e-09 1.98831398e-09] [-1.98831398e-09 -1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 -1.98831398e-09 1.98831398e-09] [-1.98831398e-09 1.98831398e-09 1.98831398e-09] [ 1.98831398e-09 1.98831398e-09 1.98831398e-09] [-1.98831398e-09 -1.98831398e-09 1.98831398e-09] [-1.98831398e-09 1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 -1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 1.98831398e-09 1.98831398e-09] [-1.98831398e-09 -1.98831398e-09 1.98831398e-09] [-1.98831398e-09 1.98831398e-09 -1.98831398e-09] [ 1.98831398e-09 -1.98831398e-09 -1.98831398e-09]] stress = [ 1.11559134e-10 1.11559134e-10 1.11559134e-10 0.00000000e+00 0.00000000e+00 -2.25351267e-34] energy per atom = -1.5481888923030034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0