element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] 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 = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 20:47:56 -69.107099 0.4006 BFGS: 1 20:47:56 -69.149316 0.3630 BFGS: 2 20:47:56 -69.335368 0.1460 BFGS: 3 20:47:56 -69.341440 0.1429 BFGS: 4 20:47:56 -69.362109 0.1355 BFGS: 5 20:47:56 -69.375186 0.1346 BFGS: 6 20:47:56 -69.380214 0.1373 BFGS: 7 20:47:56 -69.381761 0.1389 BFGS: 8 20:47:56 -69.383676 0.1398 BFGS: 9 20:47:56 -69.387858 0.1393 BFGS: 10 20:47:56 -69.397560 0.1346 BFGS: 11 20:47:56 -69.407490 0.1282 BFGS: 12 20:47:56 -69.418092 0.1211 BFGS: 13 20:47:56 -69.429103 0.1135 BFGS: 14 20:47:56 -69.440216 0.1056 BFGS: 15 20:47:56 -69.451147 0.0975 BFGS: 16 20:47:56 -69.461647 0.0894 BFGS: 17 20:47:56 -69.471515 0.0812 BFGS: 18 20:47:56 -69.480595 0.0729 BFGS: 19 20:47:56 -69.488776 0.0648 BFGS: 20 20:47:56 -69.495983 0.0566 BFGS: 21 20:47:56 -69.502165 0.0485 BFGS: 22 20:47:56 -69.507296 0.0405 BFGS: 23 20:47:56 -69.511363 0.0326 BFGS: 24 20:47:56 -69.514364 0.0248 BFGS: 25 20:47:56 -69.516305 0.0194 BFGS: 26 20:47:56 -69.517201 0.0255 BFGS: 27 20:47:56 -69.517281 0.0276 BFGS: 28 20:47:56 -69.517295 0.0277 BFGS: 29 20:47:56 -69.517491 0.0282 BFGS: 30 20:47:56 -69.517798 0.0272 BFGS: 31 20:47:56 -69.518486 0.0221 BFGS: 32 20:47:56 -69.519228 0.0137 BFGS: 33 20:47:56 -69.519787 0.0065 BFGS: 34 20:47:56 -69.519981 0.0018 BFGS: 35 20:47:56 -69.519995 0.0004 BFGS: 36 20:47:56 -69.519996 0.0001 BFGS: 37 20:47:56 -69.519996 0.0001 BFGS: 38 20:47:56 -69.519996 0.0000 BFGS: 39 20:47:56 -69.519996 0.0000 BFGS: 40 20:47:56 -69.519996 0.0000 BFGS: 41 20:47:56 -69.519996 0.0000 BFGS: 42 20:47:56 -69.519996 0.0000 BFGS: 43 20:47:56 -69.519996 0.0000 Minimization converged after 43 steps. Maximum force component: 1.0025869891150073e-09 eV/Angstrom Maximum stress component: 4.1457667031036097e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 5.58005795e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.55946934e-01 1.00000000e+00 2.50000000e-01] [1.59488382e-16 2.55946934e-01 2.50000000e-01] [7.44053066e-01 7.44053066e-01 2.50000000e-01] [9.22613601e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.89280268e-01 5.83333333e-01] [4.10719732e-01 7.73863990e-02 5.83333333e-01] [5.89280268e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.22613601e-01 9.16666667e-01] [7.73863990e-02 4.10719732e-01 9.16666667e-01] [7.44053066e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 7.44053066e-01 7.50000000e-01] [2.55946934e-01 2.55946934e-01 7.50000000e-01] [4.10719732e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.73863990e-02 8.33333333e-02] [9.22613601e-01 5.89280268e-01 8.33333333e-02] [7.73863990e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.10719732e-01 4.16666667e-01] [5.89280268e-01 9.22613601e-01 4.16666667e-01] [5.65947767e-01 1.00000000e+00 2.50000000e-01] [0.00000000e+00 5.65947767e-01 2.50000000e-01] [4.34052233e-01 4.34052233e-01 2.50000000e-01] [2.32614433e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.99281100e-01 5.83333333e-01] [1.00718900e-01 7.67385567e-01 5.83333333e-01] [8.99281100e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.32614433e-01 9.16666667e-01] [7.67385567e-01 1.00718900e-01 9.16666667e-01] [4.34052233e-01 1.00000000e+00 7.50000000e-01] [2.65813970e-17 4.34052233e-01 7.50000000e-01] [5.65947767e-01 5.65947767e-01 7.50000000e-01] [1.00718900e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.67385567e-01 8.33333333e-02] [2.32614433e-01 8.99281100e-01 8.33333333e-02] [7.67385567e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.00718900e-01 4.16666667e-01] [8.99281100e-01 2.32614433e-01 4.16666667e-01]] cellpar = Cell([[16.70676711921397, -5.572412546061123e-17, 1.1743840673284054e-16], [-8.353383559606982, 14.468484740349865, -2.4268270961239353e-16], [-1.7762128804689573e-15, 3.2559485276014024e-15, 4.780779671451534]]) forces = [[-4.57615119e-31 2.15567215e-46 3.14280848e-31] [ 4.69055497e-31 1.98153159e-31 5.23801414e-32] [-3.66092095e-31 5.15198214e-31 -4.19041131e-31] [ 6.40661167e-31 -3.17045055e-31 2.09520566e-31] [-1.02963402e-31 7.92612637e-32 2.09520566e-31] [ 2.86009450e-31 -9.90765796e-32 5.23801414e-32] [ 2.74569072e-31 1.58522527e-31 -5.23801414e-31] [-4.23293985e-31 3.96306318e-32 2.61900707e-31] [ 6.43003777e-47 -1.18891896e-31 -2.61900707e-31] [ 1.14403780e-31 3.17045055e-31 -3.40470919e-31] [-2.05926804e-31 1.18891896e-31 7.85702121e-32] [ 2.63128694e-31 -9.90765796e-32 1.44045389e-31] [-3.66092095e-31 2.15261947e-46 3.14280848e-31] [ 4.11853607e-31 2.37783791e-31 1.04760283e-31] [-4.57615119e-31 6.34090109e-31 -4.19041131e-31] [ 6.40661167e-31 -3.17045055e-31 2.09520566e-31] [-1.37284536e-31 7.92612637e-32 2.09520566e-31] [ 4.57615119e-31 -1.58522527e-31 1.04760283e-31] [ 9.03847891e-10 -3.01471451e-27 6.35356943e-27] [-4.51923945e-10 7.82755235e-10 -1.31292273e-26] [-4.51923945e-10 -7.82755235e-10 6.77577898e-27] [ 9.03847891e-10 -3.01392190e-27 6.35350068e-27] [-4.51923945e-10 7.82755235e-10 -1.31293582e-26] [-4.51923945e-10 -7.82755235e-10 6.77580517e-27] [ 9.03847891e-10 -3.01471451e-27 6.35343520e-27] [-4.51923945e-10 7.82755235e-10 -1.31292273e-26] [-4.51923945e-10 -7.82755235e-10 6.77572660e-27] [-9.03847891e-10 3.01455599e-27 -6.35349740e-27] [ 4.51923945e-10 -7.82755235e-10 1.31292535e-26] [ 4.51923945e-10 7.82755235e-10 -6.77577898e-27] [-9.03847891e-10 3.01471451e-27 -6.35365782e-27] [ 4.51923945e-10 -7.82755235e-10 1.31292535e-26] [ 4.51923945e-10 7.82755235e-10 -6.77575279e-27] [-9.03847891e-10 3.01447673e-27 -6.35348758e-27] [ 4.51923945e-10 -7.82755235e-10 1.31292535e-26] [ 4.51923945e-10 7.82755235e-10 -6.77580517e-27] [-1.00258699e-09 3.34405111e-27 -7.04757646e-27] [ 5.01293495e-10 -8.68265802e-10 1.45637222e-26] [ 5.01293495e-10 8.68265802e-10 -7.51596240e-27] [-1.00258699e-09 3.34492299e-27 -7.04768122e-27] [ 5.01293495e-10 -8.68265802e-10 1.45634996e-26] [ 5.01293495e-10 8.68265802e-10 -7.51632906e-27] [-1.00258699e-09 3.34409074e-27 -7.04757646e-27] [ 5.01293495e-10 -8.68265802e-10 1.45637484e-26] [ 5.01293495e-10 8.68265802e-10 -7.51604097e-27] [ 1.00258699e-09 -3.34409074e-27 7.04770741e-27] [-5.01293495e-10 8.68265802e-10 -1.45638531e-26] [-5.01293495e-10 -8.68265802e-10 7.51593621e-27] [ 1.00258699e-09 -3.34309998e-27 7.04773360e-27] [-5.01293495e-10 8.68265802e-10 -1.45633293e-26] [-5.01293495e-10 -8.68265802e-10 7.51596240e-27] [ 1.00258699e-09 -3.34413037e-27 7.04765503e-27] [-5.01293495e-10 8.68265802e-10 -1.45637353e-26] [-5.01293495e-10 -8.68265802e-10 7.51583145e-27]] stress = [-1.20069951e-11 -1.20069951e-11 -4.14576670e-11 6.38580465e-27 -4.60757291e-27 -8.06360867e-27] energy per atom = -1.287407332320396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0