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 14:38:41 -69.107099 0.400564 BFGS: 1 14:38:42 -69.149316 0.363024 BFGS: 2 14:38:42 -69.335368 0.145995 BFGS: 3 14:38:42 -69.341440 0.142899 BFGS: 4 14:38:42 -69.362109 0.135488 BFGS: 5 14:38:42 -69.375186 0.134570 BFGS: 6 14:38:42 -69.380214 0.137321 BFGS: 7 14:38:42 -69.381761 0.138922 BFGS: 8 14:38:42 -69.383676 0.139808 BFGS: 9 14:38:43 -69.387858 0.139315 BFGS: 10 14:38:43 -69.397560 0.134600 BFGS: 11 14:38:43 -69.407490 0.128242 BFGS: 12 14:38:43 -69.418092 0.121091 BFGS: 13 14:38:43 -69.429103 0.113487 BFGS: 14 14:38:43 -69.440216 0.105600 BFGS: 15 14:38:43 -69.451147 0.097536 BFGS: 16 14:38:43 -69.461647 0.089371 BFGS: 17 14:38:43 -69.471515 0.081159 BFGS: 18 14:38:43 -69.480595 0.072942 BFGS: 19 14:38:44 -69.488776 0.064751 BFGS: 20 14:38:44 -69.495983 0.056606 BFGS: 21 14:38:44 -69.502165 0.048525 BFGS: 22 14:38:44 -69.507296 0.040519 BFGS: 23 14:38:44 -69.511363 0.032598 BFGS: 24 14:38:44 -69.514364 0.024767 BFGS: 25 14:38:44 -69.516305 0.019373 BFGS: 26 14:38:44 -69.517201 0.025506 BFGS: 27 14:38:44 -69.517281 0.027613 BFGS: 28 14:38:44 -69.517295 0.027747 BFGS: 29 14:38:44 -69.517491 0.028213 BFGS: 30 14:38:44 -69.517798 0.027178 BFGS: 31 14:38:44 -69.518486 0.022053 BFGS: 32 14:38:45 -69.519228 0.013716 BFGS: 33 14:38:45 -69.519787 0.006478 BFGS: 34 14:38:45 -69.519981 0.001757 BFGS: 35 14:38:45 -69.519995 0.000429 BFGS: 36 14:38:45 -69.519996 0.000130 BFGS: 37 14:38:45 -69.519996 0.000079 BFGS: 38 14:38:45 -69.519996 0.000014 BFGS: 39 14:38:45 -69.519996 0.000004 BFGS: 40 14:38:45 -69.519996 0.000000 BFGS: 41 14:38:45 -69.519996 0.000000 BFGS: 42 14:38:45 -69.519996 0.000000 BFGS: 43 14:38:46 -69.519996 0.000000 Minimization converged after 43 steps. Maximum force component: 1.0025898320372871e-09 eV/Angstrom Maximum stress component: 4.145749346078875e-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 6.55976278e-32 1.18598600e-31] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+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] [0.00000000e+00 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] [1.00000000e+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] [0.00000000e+00 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, -5.587649663420906e-17, 1.1743840673283191e-16], [-8.353383559606982, 14.468484740349865, -2.426827096123855e-16], [-1.7762128804689575e-15, 3.2559485276013996e-15, 4.780779671451536]]) forces = [[-9.15230238e-32 -1.58522527e-31 4.19041131e-31] [ 1.83046048e-31 -1.58522527e-31 5.10706378e-31] [-1.02963402e-31 -1.18891896e-31 1.04760283e-31] [ 8.75740563e-47 -1.60530656e-46 -2.35710636e-31] [-1.83046048e-31 -1.58522527e-31 2.09520566e-31] [ 5.03376631e-31 -1.18891896e-31 2.09520566e-31] [ 4.11853607e-31 2.37783791e-31 8.38082262e-31] [ 6.06340033e-31 -1.58522527e-31 3.14280848e-31] [ 2.74569072e-31 -1.58522527e-31 1.70235459e-31] [ 5.03376631e-31 -2.37783791e-31 2.61900707e-31] [ 2.28807560e-31 7.92612637e-32 -4.71421272e-31] [-5.03376631e-31 -7.92612637e-32 2.61900707e-31] [ 9.15230238e-32 -1.58522527e-31 4.19041131e-31] [ 9.15230238e-32 -1.58522527e-31 4.19041131e-31] [-1.83046048e-31 1.43306122e-46 2.09520566e-31] [ 7.78436056e-47 -1.42693917e-46 -2.09520566e-31] [-2.74569072e-31 -1.58522527e-31 2.09520566e-31] [ 4.57615119e-31 -1.58522527e-31 2.09520566e-31] [ 9.03849281e-10 -3.02296255e-27 6.35351045e-27] [-4.51924640e-10 7.82756439e-10 -1.31293260e-26] [-4.51924640e-10 -7.82756439e-10 6.77581559e-27] [ 9.03849281e-10 -3.02296255e-27 6.35340569e-27] [-4.51924640e-10 7.82756439e-10 -1.31292802e-26] [-4.51924640e-10 -7.82756439e-10 6.77597273e-27] [ 9.03849281e-10 -3.02304181e-27 6.35347771e-27] [-4.51924640e-10 7.82756439e-10 -1.31293555e-26] [-4.51924640e-10 -7.82756439e-10 6.77576321e-27] [-9.03849281e-10 3.02232846e-27 -6.35341879e-27] [ 4.51924640e-10 -7.82756439e-10 1.31294308e-26] [ 4.51924640e-10 7.82756439e-10 -6.77589416e-27] [-9.03849281e-10 3.02264550e-27 -6.35351045e-27] [ 4.51924640e-10 -7.82756439e-10 1.31292475e-26] [ 4.51924640e-10 7.82756439e-10 -6.77582214e-27] [-9.03849281e-10 3.02248698e-27 -6.35339914e-27] [ 4.51924640e-10 -7.82756439e-10 1.31294832e-26] [ 4.51924640e-10 7.82756439e-10 -6.77589416e-27] [-1.00258983e-09 3.35320454e-27 -7.04717740e-27] [ 5.01294916e-10 -8.68268264e-10 1.45637700e-26] [ 5.01294916e-10 8.68268264e-10 -7.51635037e-27] [-1.00258983e-09 3.35312528e-27 -7.04791072e-27] [ 5.01294916e-10 -8.68268264e-10 1.45633444e-26] [ 5.01294916e-10 8.68268264e-10 -7.51598371e-27] [-1.00258983e-09 3.35324417e-27 -7.04715121e-27] [ 5.01294916e-10 -8.68268264e-10 1.45637897e-26] [ 5.01294916e-10 8.68268264e-10 -7.51632418e-27] [ 1.00258983e-09 -3.35328380e-27 7.04755716e-27] [-5.01294916e-10 8.68268264e-10 -1.45637111e-26] [-5.01294916e-10 -8.68268264e-10 7.51600990e-27] [ 1.00258983e-09 -3.35336306e-27 7.04771430e-27] [-5.01294916e-10 8.68268264e-10 -1.45638944e-26] [-5.01294916e-10 -8.68268264e-10 7.51655989e-27] [ 1.00258983e-09 -3.35328380e-27 7.04757025e-27] [-5.01294916e-10 8.68268264e-10 -1.45637373e-26] [-5.01294916e-10 -8.68268264e-10 7.51600990e-27]] stress = [-1.20069531e-11 -1.20069531e-11 -4.14574935e-11 6.38578355e-27 -4.60755683e-27 -8.03019728e-27] energy per atom = -1.2874073323203958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0