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 18:13:06 -547.132473 0.755633 BFGS: 1 18:13:07 -547.487012 0.548548 BFGS: 2 18:13:08 -547.902484 0.258462 BFGS: 3 18:13:09 -547.905546 0.250150 BFGS: 4 18:13:10 -547.933704 0.188705 BFGS: 5 18:13:11 -547.958544 0.145406 BFGS: 6 18:13:12 -547.983534 0.123379 BFGS: 7 18:13:13 -548.008233 0.122699 BFGS: 8 18:13:15 -548.031537 0.113139 BFGS: 9 18:13:16 -548.052201 0.096750 BFGS: 10 18:13:17 -548.069038 0.074907 BFGS: 11 18:13:18 -548.080990 0.048408 BFGS: 12 18:13:19 -548.087092 0.017204 BFGS: 13 18:13:21 -548.087667 0.002638 BFGS: 14 18:13:22 -548.087676 0.001384 BFGS: 15 18:13:23 -548.087679 0.000004 BFGS: 16 18:13:24 -548.087679 0.000000 BFGS: 17 18:13:25 -548.087679 0.000000 Minimization converged after 17 steps. Maximum force component: 5.417040261091378e-11 eV/Angstrom Maximum stress component: 4.815183124470828e-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([[10.151808453707753, -1.3886783727567593e-32, 2.067273137684819e-32], [-4.976206163565546e-33, 10.151808453707753, 2.4956653868084923e-18], [-2.0726761389565424e-32, 2.4956653868085254e-18, 10.151808453707753]]) forces = [[ 2.25235260e-30 -5.41704026e-11 5.41704026e-11] [-5.23463429e-30 5.41704026e-11 5.41704026e-11] [ 1.00104560e-30 -5.41704026e-11 -5.41704026e-11] [ 2.33577307e-30 5.41704026e-11 -5.41704026e-11] [ 5.41704026e-11 -1.36506391e-29 -5.41704026e-11] [ 5.41704026e-11 1.30354131e-29 5.41704026e-11] [-5.41704026e-11 -1.14921345e-29 -5.41704026e-11] [-5.41704026e-11 1.26495935e-29 5.41704026e-11] [-5.41704026e-11 5.41704026e-11 1.21490707e-29] [ 5.41704026e-11 5.41704026e-11 1.33169572e-29] [-5.41704026e-11 -5.41704026e-11 -8.64541107e-30] [ 5.41704026e-11 -5.41704026e-11 -1.36506391e-29] [-5.41704026e-11 -1.54858893e-29 -5.41704026e-11] [ 5.41704026e-11 -1.48185256e-29 -5.41704026e-11] [-5.41704026e-11 1.28164344e-29 5.41704026e-11] [ 5.41704026e-11 1.61115428e-29 5.41704026e-11] [ 1.16788653e-30 5.41704026e-11 5.41704026e-11] [ 2.33577307e-30 5.41704026e-11 -5.41704026e-11] [ 2.08551167e-30 -5.41704026e-11 5.41704026e-11] [-2.62774470e-30 -5.41704026e-11 -5.41704026e-11] [ 5.41704026e-11 -5.41704026e-11 -1.39843209e-29] [ 5.41704026e-11 5.41704026e-11 1.56527303e-29] [-5.41704026e-11 -5.41704026e-11 -1.53190484e-29] [-5.41704026e-11 5.41704026e-11 1.33169572e-29] [ 4.42128474e-30 5.41704026e-11 -5.41704026e-11] [-8.34204667e-31 -5.41704026e-11 -5.41704026e-11] [-7.09073967e-31 5.41704026e-11 5.41704026e-11] [-3.33681867e-31 -5.41704026e-11 5.41704026e-11] [-5.41704026e-11 1.51104972e-29 5.41704026e-11] [-5.41704026e-11 -1.23159116e-29 -5.41704026e-11] [ 5.41704026e-11 1.51522075e-29 5.41704026e-11] [ 5.41704026e-11 -1.28581446e-29 -5.41704026e-11] [ 5.41704026e-11 -5.41704026e-11 -1.16485479e-29] [-5.41704026e-11 -5.41704026e-11 -1.43180028e-29] [ 5.41704026e-11 5.41704026e-11 1.66537759e-29] [-5.41704026e-11 5.41704026e-11 1.56527303e-29] [-1.00104560e-30 5.41704026e-11 -5.41704026e-11] [-2.00209120e-30 -5.41704026e-11 -5.41704026e-11] [-1.37151928e-43 5.41704026e-11 5.41704026e-11] [-8.34204667e-31 -5.41704026e-11 5.41704026e-11] [-5.41704026e-11 1.02303999e-29 5.41704026e-11] [-5.41704026e-11 -1.33169572e-29 -5.41704026e-11] [ 5.41704026e-11 1.42345823e-29 5.41704026e-11] [ 5.41704026e-11 -1.19405195e-29 -5.41704026e-11] [ 5.41704026e-11 -5.41704026e-11 -1.11480251e-29] [-5.41704026e-11 -5.41704026e-11 -1.21490707e-29] [ 5.41704026e-11 5.41704026e-11 1.54858893e-29] [-5.41704026e-11 5.41704026e-11 1.53190484e-29] [ 6.67363734e-31 1.66840933e-31 1.00104560e-30] [ 1.08446607e-30 1.41814793e-30 -3.33681867e-31] [-4.37957450e-31 -1.66840933e-31 8.34204667e-32] [-2.27320772e-30 -5.00522800e-31 -1.23045804e-49] [ 1.08446607e-30 1.08446607e-30 8.96770017e-31] [ 2.50261400e-31 -1.00104560e-30 1.21481055e-30] [ 1.50156840e-30 -1.66840933e-31 -4.10152678e-50] [ 3.33681867e-31 -3.33681867e-31 -2.50261400e-31] [ 1.23045188e-30 -2.50261400e-31 7.50784201e-31] [ 3.33681867e-31 3.33681867e-31 -1.00104560e-30] [-1.66840933e-31 1.41814793e-30 -4.17102334e-31] [-1.66840933e-31 -5.00522800e-31 2.33577307e-30] [ 2.08551167e-31 6.62149955e-31 3.64964542e-32] [-1.66840933e-31 2.21064237e-30 1.66840933e-31] [ 3.33681867e-31 -3.12826750e-30 1.66840933e-31] [ 3.33681867e-31 -2.33577307e-30 -1.25130700e-30] [-2.29406284e-31 -6.67363734e-31 -1.64061071e-49] [-2.75287540e-30 8.20305357e-50 3.33681867e-31] [ 1.66840933e-30 -5.83943267e-31 -1.66840933e-31] [ 1.66840933e-31 -8.34204667e-31 1.50156840e-30] [-2.91971634e-31 1.66840933e-31 -2.33577307e-30] [-6.67363734e-31 1.66840933e-31 -1.08446607e-30] [-1.31387235e-30 1.33472747e-30 1.12617630e-30] [ 1.66840933e-31 -4.10152678e-50 -1.66840933e-31]] stress = [4.81518312e-12 4.81518312e-12 4.81518312e-12 7.67844786e-30 1.27574053e-33 2.14239353e-51] energy per atom = -7.612328877974818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0