element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e 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: ['15.289', '0.060414581', '0.2479451'] 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 = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 19:40:28 -126.612625 3.2637 BFGS: 1 19:40:28 -132.308767 1.6228 BFGS: 2 19:40:28 -134.969873 0.4577 BFGS: 3 19:40:28 -135.186286 0.4325 BFGS: 4 19:40:28 -135.695629 0.1325 BFGS: 5 19:40:28 -135.708090 0.1188 BFGS: 6 19:40:28 -135.708931 0.1186 BFGS: 7 19:40:28 -135.710987 0.1180 BFGS: 8 19:40:28 -135.715985 0.1161 BFGS: 9 19:40:28 -135.726635 0.1320 BFGS: 10 19:40:28 -135.737894 0.1618 BFGS: 11 19:40:28 -135.750005 0.1787 BFGS: 12 19:40:28 -135.762706 0.1878 BFGS: 13 19:40:28 -135.775736 0.1915 BFGS: 14 19:40:29 -135.788867 0.1912 BFGS: 15 19:40:29 -135.801903 0.1880 BFGS: 16 19:40:29 -135.814677 0.1826 BFGS: 17 19:40:29 -135.827048 0.1754 BFGS: 18 19:40:29 -135.838904 0.1670 BFGS: 19 19:40:29 -135.850157 0.1576 BFGS: 20 19:40:29 -135.860737 0.1474 BFGS: 21 19:40:29 -135.870594 0.1367 BFGS: 22 19:40:29 -135.879688 0.1256 BFGS: 23 19:40:29 -135.887992 0.1141 BFGS: 24 19:40:29 -135.895487 0.1024 BFGS: 25 19:40:29 -135.902159 0.0906 BFGS: 26 19:40:29 -135.907998 0.0786 BFGS: 27 19:40:29 -135.913000 0.0666 BFGS: 28 19:40:29 -135.917159 0.0544 BFGS: 29 19:40:30 -135.920476 0.0423 BFGS: 30 19:40:30 -135.922949 0.0301 BFGS: 31 19:40:30 -135.924580 0.0179 BFGS: 32 19:40:30 -135.925368 0.0057 BFGS: 33 19:40:30 -135.925448 0.0003 BFGS: 34 19:40:30 -135.925448 0.0002 BFGS: 35 19:40:30 -135.925448 0.0000 BFGS: 36 19:40:30 -135.925448 0.0000 BFGS: 37 19:40:30 -135.925448 0.0000 BFGS: 38 19:40:30 -135.925448 0.0000 Minimization converged after 38 steps. Maximum force component: 1.8270266949197371e-09 eV/Angstrom Maximum stress component: 4.580714046498336e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.85393704e-01 5.80926431e-17 5.80926431e-17] [1.14606296e-01 5.00000000e-01 5.00000000e-01] [6.14606296e-01 5.00000000e-01 5.80926431e-17] [3.85393704e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.85393704e-01 5.80926431e-17] [5.00000000e-01 1.14606296e-01 5.00000000e-01] [0.00000000e+00 6.14606296e-01 5.00000000e-01] [5.00000000e-01 3.85393704e-01 5.80926431e-17] [5.26406775e-33 5.80926431e-17 8.85393704e-01] [5.00000000e-01 5.00000000e-01 1.14606296e-01] [5.00000000e-01 5.80926431e-17 6.14606296e-01] [7.57710565e-33 5.00000000e-01 3.85393704e-01] [7.50000000e-01 1.35393704e-01 7.50000000e-01] [2.50000000e-01 3.64606296e-01 2.50000000e-01] [2.50000000e-01 8.64606296e-01 7.50000000e-01] [7.50000000e-01 6.35393704e-01 2.50000000e-01] [6.35393704e-01 2.50000000e-01 7.50000000e-01] [8.64606296e-01 7.50000000e-01 2.50000000e-01] [3.64606296e-01 2.50000000e-01 2.50000000e-01] [1.35393704e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.64606296e-01] [2.50000000e-01 7.50000000e-01 6.35393704e-01] [7.50000000e-01 7.50000000e-01 1.35393704e-01] [2.50000000e-01 2.50000000e-01 3.64606296e-01] [6.35393704e-01 7.50000000e-01 2.50000000e-01] [8.64606296e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.35393704e-01 7.50000000e-01] [7.50000000e-01 8.64606296e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.35393704e-01] [2.50000000e-01 7.50000000e-01 8.64606296e-01] [7.12685674e-33 3.85393704e-01 5.00000000e-01] [5.00000000e-01 6.14606296e-01 5.80926431e-17] [6.14606296e-01 5.80926431e-17 5.00000000e-01] [3.85393704e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.85393704e-01] [5.84235851e-33 5.00000000e-01 6.14606296e-01] [8.85393704e-01 5.00000000e-01 5.00000000e-01] [1.14606296e-01 5.80926431e-17 5.80926431e-17] [6.35636587e-33 1.14606296e-01 5.80926431e-17] [5.00000000e-01 8.85393704e-01 5.00000000e-01] [3.64606296e-01 7.50000000e-01 7.50000000e-01] [1.35393704e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.64606296e-01] [2.50000000e-01 2.50000000e-01 1.35393704e-01] [2.50000000e-01 1.35393704e-01 2.50000000e-01] [7.50000000e-01 3.64606296e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.85393704e-01] [0.00000000e+00 5.80926431e-17 1.14606296e-01] [1.82999441e-01 1.82999441e-01 1.82999441e-01] [8.17000559e-01 3.17000559e-01 6.82999441e-01] [3.17000559e-01 6.82999441e-01 8.17000559e-01] [6.82999441e-01 8.17000559e-01 3.17000559e-01] [9.32999441e-01 4.32999441e-01 5.67000559e-01] [6.70005593e-02 6.70005593e-02 6.70005593e-02] [4.32999441e-01 5.67000559e-01 9.32999441e-01] [5.67000559e-01 9.32999441e-01 4.32999441e-01] [4.32999441e-01 9.32999441e-01 5.67000559e-01] [9.32999441e-01 5.67000559e-01 4.32999441e-01] [5.67000559e-01 4.32999441e-01 9.32999441e-01] [3.17000559e-01 8.17000559e-01 6.82999441e-01] [8.17000559e-01 6.82999441e-01 3.17000559e-01] [6.82999441e-01 3.17000559e-01 8.17000559e-01] [1.82999441e-01 6.82999441e-01 6.82999441e-01] [8.17000559e-01 8.17000559e-01 1.82999441e-01] [3.17000559e-01 1.82999441e-01 3.17000559e-01] [9.32999441e-01 9.32999441e-01 6.70005593e-02] [6.70005593e-02 5.67000559e-01 5.67000559e-01] [4.32999441e-01 6.70005593e-02 4.32999441e-01] [4.32999441e-01 4.32999441e-01 6.70005593e-02] [9.32999441e-01 6.70005593e-02 9.32999441e-01] [3.17000559e-01 3.17000559e-01 1.82999441e-01] [8.17000559e-01 1.82999441e-01 8.17000559e-01] [6.82999441e-01 1.82999441e-01 6.82999441e-01] [1.82999441e-01 8.17000559e-01 8.17000559e-01] [5.67000559e-01 6.70005593e-02 5.67000559e-01] [6.70005593e-02 9.32999441e-01 9.32999441e-01] [6.70005593e-02 4.32999441e-01 4.32999441e-01] [1.82999441e-01 3.17000559e-01 3.17000559e-01] [6.82999441e-01 6.82999441e-01 1.82999441e-01] [5.67000559e-01 5.67000559e-01 6.70005593e-02]] cellpar = Cell([[15.489122401818248, -2.9064006767013215e-32, -3.3475825494433687e-32], [-1.804302125504141e-32, 15.489122401818248, 6.400868105358914e-18], [-8.09135160559826e-33, 6.400868105358885e-18, 15.489122401818248]]) forces = [[ 1.90918174e-31 1.27278782e-31 -3.18196956e-31] [-6.36393912e-32 -1.90918174e-31 -1.59098478e-31] [ 3.18196956e-32 3.10242032e-31 2.62512489e-31] [ 1.27278782e-31 3.18196956e-31 -6.36393912e-31] [-1.27278782e-31 5.09115130e-31 2.22737869e-31] [ 2.54557565e-31 2.54557565e-31 3.81836347e-31] [-2.46602641e-31 -3.18196956e-31 6.36393912e-32] [ 3.81836347e-31 1.90918174e-31 1.59098478e-31] [-6.36393912e-32 3.81836347e-31 3.18196956e-31] [ 1.27278782e-31 -3.81836347e-31 -1.57793581e-49] [ 3.97746195e-32 -3.57971576e-31 1.78985788e-32] [ 1.27278782e-31 -1.27278782e-31 -5.25978605e-50] [ 4.45475739e-31 1.27278782e-31 -1.27278782e-31] [ 6.04574217e-31 -3.81836347e-31 3.65926500e-31] [ 6.36393912e-32 5.09115130e-31 -3.18196956e-31] [ 3.42061728e-31 -3.18196956e-32 3.02287108e-31] [ 4.26111457e-12 -1.55121016e-31 -4.77295434e-32] [-4.26111457e-12 1.11368935e-31 7.85548736e-32] [-4.26111457e-12 9.54590869e-32 -6.36393912e-32] [ 4.26111457e-12 2.33800185e-31 3.12230763e-31] [ 6.36393912e-32 4.26111457e-12 2.07909932e-30] [-3.18196956e-32 -4.26111457e-12 -1.50137298e-30] [ 2.38647717e-32 -4.26111457e-12 -1.69129678e-30] [-1.27278782e-31 4.26111457e-12 1.12450846e-30] [-9.54590869e-32 1.93193323e-30 4.26111457e-12] [-1.43188630e-31 -1.68135313e-30 -4.26111457e-12] [-1.75008326e-31 -1.87028257e-30 -4.26111457e-12] [-7.95492391e-32 1.68135313e-30 4.26111457e-12] [-1.27278782e-31 4.26111457e-12 2.05523455e-30] [ 1.35233706e-31 -4.26111457e-12 -2.06318948e-30] [-1.35233706e-31 -4.26111457e-12 -1.86033892e-30] [ 1.39211168e-32 4.26111457e-12 1.83249668e-30] [ 4.26111457e-12 3.18196956e-32 3.97746195e-31] [-4.26111457e-12 9.54590869e-32 -3.18196956e-32] [-4.26111457e-12 1.59098478e-32 9.20932935e-45] [ 4.26111457e-12 2.28455471e-31 -2.70467413e-31] [ 1.71776638e-31 -1.79272206e-30 -4.26111457e-12] [-4.77295434e-32 1.99557262e-30 4.26111457e-12] [ 4.37520815e-32 1.92795577e-30 4.26111457e-12] [ 2.22737869e-31 -1.81658684e-30 -4.26111457e-12] [ 4.26111457e-12 -1.98873098e-32 -4.77295434e-32] [-4.26111457e-12 1.19323859e-31 -2.70467413e-31] [-9.74478178e-32 4.26111457e-12 1.72709394e-30] [ 7.15943152e-32 -4.26111457e-12 -1.95182054e-30] [ 9.14816249e-32 1.59583770e-30 4.26111457e-12] [-1.22058364e-31 -1.68533059e-30 -4.26111457e-12] [-2.46602641e-31 4.26111457e-12 1.76487983e-30] [ 4.96370154e-45 -4.26111457e-12 -1.56998419e-30] [-4.26111457e-12 2.66489951e-31 -3.85813809e-31] [ 4.26111457e-12 -7.99554946e-45 1.59098478e-31] [-2.22737869e-31 1.81459810e-30 4.26111457e-12] [-5.56844673e-32 -1.96773039e-30 -4.26111457e-12] [ 4.26111457e-12 -1.11368935e-31 -3.87802540e-31] [-4.26111457e-12 2.18760407e-32 -2.06828022e-31] [ 1.51143554e-31 -4.26111457e-12 -1.79272206e-30] [-1.59098478e-32 4.26111457e-12 1.88320932e-30] [-4.26111457e-12 -2.95077959e-31 1.59098478e-32] [ 4.26111457e-12 2.38647717e-32 8.94928939e-33] [ 7.55717771e-32 -1.77681222e-30 -4.26111457e-12] [ 1.43934404e-31 1.62169120e-30 4.26111457e-12] [-3.97746195e-32 4.26111457e-12 1.65351090e-30] [ 2.58535027e-32 -4.26111457e-12 -1.45762089e-30] [ 4.77295434e-32 1.77681222e-30 4.26111457e-12] [-9.54590869e-32 -1.74698125e-30 -4.26111457e-12] [ 1.82702669e-09 1.82702669e-09 1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 -1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 -1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [-1.82702669e-09 1.82702669e-09 1.82702669e-09] [-1.82702669e-09 1.82702669e-09 1.82702669e-09] [ 1.82702669e-09 -1.82702669e-09 -1.82702669e-09] [ 1.82702669e-09 1.82702669e-09 1.82702669e-09] [-1.82702669e-09 -1.82702669e-09 -1.82702669e-09]] stress = [-4.58071405e-12 -4.58071405e-12 -4.58071405e-12 -1.82018534e-27 1.08524397e-60 1.42638315e-60] energy per atom = -1.4158900816176114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0