element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 21:01:36 -547.132473 0.7556 BFGS: 1 21:01:36 -547.487012 0.5485 BFGS: 2 21:01:36 -547.902484 0.2585 BFGS: 3 21:01:36 -547.905546 0.2502 BFGS: 4 21:01:37 -547.933704 0.1887 BFGS: 5 21:01:37 -547.958544 0.1454 BFGS: 6 21:01:37 -547.983534 0.1234 BFGS: 7 21:01:37 -548.008233 0.1227 BFGS: 8 21:01:37 -548.031537 0.1131 BFGS: 9 21:01:37 -548.052201 0.0968 BFGS: 10 21:01:37 -548.069038 0.0749 BFGS: 11 21:01:37 -548.080990 0.0484 BFGS: 12 21:01:37 -548.087092 0.0172 BFGS: 13 21:01:37 -548.087667 0.0026 BFGS: 14 21:01:37 -548.087676 0.0014 BFGS: 15 21:01:37 -548.087679 0.0000 BFGS: 16 21:01:37 -548.087679 0.0000 BFGS: 17 21:01:37 -548.087679 0.0000 Minimization converged after 17 steps. Maximum force component: 5.416783164230216e-11 eV/Angstrom Maximum stress component: 4.816158032761303e-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', '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 7.15943322e-01 5.34056678e-01] [3.75000000e-01 2.84056678e-01 3.40566776e-02] [8.75000000e-01 2.15943322e-01 9.65943322e-01] [6.25000000e-01 7.84056678e-01 4.65943322e-01] [5.34056678e-01 1.25000000e-01 7.15943322e-01] [3.40566776e-02 3.75000000e-01 2.84056678e-01] [9.65943322e-01 8.75000000e-01 2.15943322e-01] [4.65943322e-01 6.25000000e-01 7.84056678e-01] [7.15943322e-01 5.34056678e-01 1.25000000e-01] [2.84056678e-01 3.40566776e-02 3.75000000e-01] [2.15943322e-01 9.65943322e-01 8.75000000e-01] [7.84056678e-01 4.65943322e-01 6.25000000e-01] [4.65943322e-01 3.75000000e-01 7.15943322e-01] [3.40566776e-02 6.25000000e-01 2.15943322e-01] [9.65943322e-01 1.25000000e-01 2.84056678e-01] [5.34056678e-01 8.75000000e-01 7.84056678e-01] [8.75000000e-01 7.84056678e-01 5.34056678e-01] [1.25000000e-01 2.84056678e-01 9.65943322e-01] [6.25000000e-01 2.15943322e-01 3.40566776e-02] [3.75000000e-01 7.15943322e-01 4.65943322e-01] [2.84056678e-01 9.65943322e-01 1.25000000e-01] [7.84056678e-01 5.34056678e-01 8.75000000e-01] [7.15943322e-01 4.65943322e-01 3.75000000e-01] [2.15943322e-01 3.40566776e-02 6.25000000e-01] [8.75000000e-01 2.84056678e-01 4.65943322e-01] [6.25000000e-01 7.15943322e-01 9.65943322e-01] [1.25000000e-01 7.84056678e-01 3.40566776e-02] [3.75000000e-01 2.15943322e-01 5.34056678e-01] [4.65943322e-01 8.75000000e-01 2.84056678e-01] [9.65943322e-01 6.25000000e-01 7.15943322e-01] [3.40566776e-02 1.25000000e-01 7.84056678e-01] [5.34056678e-01 3.75000000e-01 2.15943322e-01] [2.84056678e-01 4.65943322e-01 8.75000000e-01] [7.15943322e-01 9.65943322e-01 6.25000000e-01] [7.84056678e-01 3.40566776e-02 1.25000000e-01] [2.15943322e-01 5.34056678e-01 3.75000000e-01] [3.75000000e-01 7.84056678e-01 9.65943322e-01] [1.25000000e-01 2.15943322e-01 4.65943322e-01] [6.25000000e-01 2.84056678e-01 5.34056678e-01] [8.75000000e-01 7.15943322e-01 3.40566776e-02] [9.65943322e-01 3.75000000e-01 7.84056678e-01] [4.65943322e-01 1.25000000e-01 2.15943322e-01] [5.34056678e-01 6.25000000e-01 2.84056678e-01] [3.40566776e-02 8.75000000e-01 7.15943322e-01] [7.84056678e-01 9.65943322e-01 3.75000000e-01] [2.15943322e-01 4.65943322e-01 1.25000000e-01] [2.84056678e-01 5.34056678e-01 6.25000000e-01] [7.15943322e-01 3.40566776e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.151808453707757, -1.8381858486267317e-32, -2.0117102115627945e-32], [3.1688989701953554e-32, 10.151808453707757, -9.457636307414108e-18], [2.0923608258142518e-32, -9.457636307414151e-18, 10.151808453707757]]) forces = [[-9.17625134e-31 -5.41678316e-11 5.41678316e-11] [-3.33681867e-31 5.41678316e-11 5.41678316e-11] [ 1.34515503e-30 -5.41678316e-11 -5.41678316e-11] [-5.42233034e-31 5.41678316e-11 -5.41678316e-11] [ 5.41678316e-11 5.02761847e-29 -5.41678316e-11] [ 5.41678316e-11 -5.14023610e-29 5.41678316e-11] [-5.41678316e-11 5.09644036e-29 -5.41678316e-11] [-5.41678316e-11 -5.17256153e-29 5.41678316e-11] [-5.41678316e-11 5.41678316e-11 -5.05890115e-29] [ 5.41678316e-11 5.41678316e-11 -5.09644036e-29] [-5.41678316e-11 -5.41678316e-11 4.98799375e-29] [ 5.41678316e-11 -5.41678316e-11 4.91291533e-29] [-5.41678316e-11 5.10269689e-29 -5.41678316e-11] [ 5.41678316e-11 4.98799375e-29 -5.41678316e-11] [-5.41678316e-11 -5.18403185e-29 5.41678316e-11] [ 5.41678316e-11 -5.13815059e-29 5.41678316e-11] [-5.83943267e-31 5.41678316e-11 5.41678316e-11] [-3.33681867e-31 5.41678316e-11 -5.41678316e-11] [-1.00104560e-30 -5.41678316e-11 5.41678316e-11] [-2.80729326e-43 -5.41678316e-11 -5.41678316e-11] [ 5.41678316e-11 -5.41678316e-11 4.92959942e-29] [ 5.41678316e-11 5.41678316e-11 -5.11312445e-29] [-5.41678316e-11 -5.41678316e-11 5.19654492e-29] [-5.41678316e-11 5.41678316e-11 -5.09644036e-29] [-5.00522800e-31 5.41678316e-11 -5.41678316e-11] [-1.25130700e-30 -5.41678316e-11 -5.41678316e-11] [ 5.42233034e-31 5.41678316e-11 5.41678316e-11] [-1.66840933e-31 -5.41678316e-11 5.41678316e-11] [-5.41678316e-11 -5.02970398e-29 5.41678316e-11] [-5.41678316e-11 5.04638808e-29 -5.41678316e-11] [ 5.41678316e-11 -5.03804603e-29 5.41678316e-11] [ 5.41678316e-11 5.03804603e-29 -5.41678316e-11] [ 5.41678316e-11 -5.41678316e-11 4.69185109e-29] [-5.41678316e-11 -5.41678316e-11 5.17986082e-29] [ 5.41678316e-11 5.41678316e-11 -5.15066366e-29] [-5.41678316e-11 5.41678316e-11 -5.01301989e-29] [ 1.33472747e-30 5.41678316e-11 -5.41678316e-11] [-6.67363734e-31 -5.41678316e-11 -5.41678316e-11] [ 3.33681867e-31 5.41678316e-11 5.41678316e-11] [-2.96142657e-30 -5.41678316e-11 5.41678316e-11] [-5.41678316e-11 -4.96296761e-29 5.41678316e-11] [-5.41678316e-11 5.05473012e-29 -5.41678316e-11] [ 5.41678316e-11 -5.27996538e-29 5.41678316e-11] [ 5.41678316e-11 5.02970398e-29 -5.41678316e-11] [ 5.41678316e-11 -5.41678316e-11 5.07975626e-29] [-5.41678316e-11 -5.41678316e-11 5.07975626e-29] [ 5.41678316e-11 5.41678316e-11 -5.05890115e-29] [-5.41678316e-11 5.41678316e-11 -5.06307217e-29] [-3.33681867e-31 1.33472747e-30 1.83525027e-30] [-1.66840933e-31 -2.75287540e-30 -3.33681867e-31] [ 8.34204667e-31 2.25235260e-30 2.08551167e-30] [ 3.33681867e-31 -1.00104560e-30 9.32594942e-49] [ 1.75182980e-30 3.75392100e-31 1.16788653e-30] [-4.15147166e-31 -1.66840933e-31 -2.50261400e-30] [-6.67363734e-31 -5.00522800e-31 5.00522800e-31] [-2.39833842e-31 -3.33681867e-31 8.34204667e-31] [ 2.12722190e-30 6.25653501e-31 7.50784201e-31] [-1.35558258e-30 -1.66840933e-31 -1.66840933e-31] [ 6.67363734e-31 3.58708007e-30 -4.58812567e-31] [-2.66945494e-30 6.25653501e-31 -2.50261400e-31] [-2.09593923e-30 -4.17102334e-31 5.00522800e-31] [-1.75182980e-30 -8.34204667e-31 -1.66840933e-31] [-9.59335367e-31 1.66840933e-31 1.00104560e-30] [-8.34204667e-31 6.25653501e-31 8.34204667e-32] [-5.42233034e-31 -1.71011957e-30 -8.34204667e-31] [-7.09073967e-31 1.08446607e-30 4.17102334e-31] [ 5.00522800e-31 8.02921992e-31 -1.66840933e-30] [ 1.66840933e-31 6.67363734e-31 -6.67363734e-31] [-1.98123608e-31 1.83525027e-30 1.25130700e-31] [-1.58498887e-30 -1.00104560e-30 5.83943267e-31] [-2.44786932e-30 3.00313680e-30 -4.17102334e-31] [ 8.34204667e-31 -6.67363734e-31 -5.42233034e-31]] stress = [ 4.81615803e-12 4.81615803e-12 4.81615803e-12 2.14327362e-29 6.37870266e-34 -9.58030587e-51] energy per atom = -7.612328877974802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0