element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] 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 = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 16:09:54 -106.509531 1.054244 BFGS: 1 16:09:54 -107.221360 0.930048 BFGS: 2 16:09:54 -108.711660 0.479651 BFGS: 3 16:09:54 -109.019319 0.193565 BFGS: 4 16:09:54 -109.048017 0.167465 BFGS: 5 16:09:54 -109.110365 0.119674 BFGS: 6 16:09:54 -109.117638 0.102767 BFGS: 7 16:09:54 -109.134443 0.054592 BFGS: 8 16:09:54 -109.135566 0.053109 BFGS: 9 16:09:54 -109.136119 0.051711 BFGS: 10 16:09:54 -109.136711 0.050618 BFGS: 11 16:09:54 -109.137406 0.050009 BFGS: 12 16:09:54 -109.137894 0.050200 BFGS: 13 16:09:54 -109.138397 0.050572 BFGS: 14 16:09:55 -109.139335 0.050718 BFGS: 15 16:09:55 -109.141533 0.058093 BFGS: 16 16:09:55 -109.145706 0.080518 BFGS: 17 16:09:55 -109.150147 0.088786 BFGS: 18 16:09:55 -109.154839 0.087866 BFGS: 19 16:09:55 -109.159511 0.080150 BFGS: 20 16:09:55 -109.163811 0.066991 BFGS: 21 16:09:55 -109.167358 0.049197 BFGS: 22 16:09:55 -109.169754 0.026962 BFGS: 23 16:09:55 -109.170540 0.003543 BFGS: 24 16:09:55 -109.170553 0.001479 BFGS: 25 16:09:55 -109.170557 0.000046 BFGS: 26 16:09:55 -109.170557 0.000007 BFGS: 27 16:09:55 -109.170557 0.000001 BFGS: 28 16:09:55 -109.170557 0.000000 BFGS: 29 16:09:55 -109.170557 0.000000 Minimization converged after 29 steps. Maximum force component: 5.351330607132575e-09 eV/Angstrom Maximum stress component: 1.937976150831589e-10 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 = [[2.50000000e-01 6.55916667e-01 1.55916667e-01] [7.50000000e-01 3.44083333e-01 1.55916667e-01] [7.50000000e-01 6.55916667e-01 8.44083333e-01] [2.50000000e-01 3.44083333e-01 8.44083333e-01] [1.55916667e-01 2.50000000e-01 6.55916667e-01] [1.55916667e-01 7.50000000e-01 3.44083333e-01] [8.44083333e-01 7.50000000e-01 6.55916667e-01] [8.44083333e-01 2.50000000e-01 3.44083333e-01] [6.55916667e-01 1.55916667e-01 2.50000000e-01] [3.44083333e-01 1.55916667e-01 7.50000000e-01] [6.55916667e-01 8.44083333e-01 7.50000000e-01] [3.44083333e-01 8.44083333e-01 2.50000000e-01] [7.50000000e-01 3.44083333e-01 8.44083333e-01] [2.50000000e-01 6.55916667e-01 8.44083333e-01] [2.50000000e-01 3.44083333e-01 1.55916667e-01] [7.50000000e-01 6.55916667e-01 1.55916667e-01] [8.44083333e-01 7.50000000e-01 3.44083333e-01] [8.44083333e-01 2.50000000e-01 6.55916667e-01] [1.55916667e-01 2.50000000e-01 3.44083333e-01] [1.55916667e-01 7.50000000e-01 6.55916667e-01] [3.44083333e-01 8.44083333e-01 7.50000000e-01] [6.55916667e-01 8.44083333e-01 2.50000000e-01] [3.44083333e-01 1.55916667e-01 2.50000000e-01] [6.55916667e-01 1.55916667e-01 7.50000000e-01] [4.11643471e-17 6.49275796e-01 8.02983368e-01] [4.11643471e-17 3.50724204e-01 8.02983368e-01] [4.11643471e-17 6.49275796e-01 1.97016632e-01] [4.11643471e-17 3.50724204e-01 1.97016632e-01] [8.02983368e-01 0.00000000e+00 6.49275796e-01] [8.02983368e-01 4.43654088e-36 3.50724204e-01] [1.97016632e-01 0.00000000e+00 6.49275796e-01] [1.97016632e-01 1.55278931e-35 3.50724204e-01] [6.49275796e-01 8.02983368e-01 2.05821736e-17] [3.50724204e-01 8.02983368e-01 2.05821736e-17] [6.49275796e-01 1.97016632e-01 2.05821736e-17] [3.50724204e-01 1.97016632e-01 2.05821736e-17] [1.49275796e-01 5.00000000e-01 6.97016632e-01] [8.50724204e-01 5.00000000e-01 6.97016632e-01] [1.49275796e-01 5.00000000e-01 3.02983368e-01] [8.50724204e-01 5.00000000e-01 3.02983368e-01] [5.00000000e-01 3.02983368e-01 8.50724204e-01] [5.00000000e-01 3.02983368e-01 1.49275796e-01] [5.00000000e-01 6.97016632e-01 8.50724204e-01] [5.00000000e-01 6.97016632e-01 1.49275796e-01] [3.02983368e-01 1.49275796e-01 5.00000000e-01] [3.02983368e-01 8.50724204e-01 5.00000000e-01] [6.97016632e-01 1.49275796e-01 5.00000000e-01] [6.97016632e-01 8.50724204e-01 5.00000000e-01] [2.50000000e-01 1.37459780e-01 6.37459780e-01] [7.50000000e-01 8.62540220e-01 6.37459780e-01] [7.50000000e-01 1.37459780e-01 3.62540220e-01] [2.50000000e-01 8.62540220e-01 3.62540220e-01] [6.37459780e-01 2.50000000e-01 1.37459780e-01] [6.37459780e-01 7.50000000e-01 8.62540220e-01] [3.62540220e-01 7.50000000e-01 1.37459780e-01] [3.62540220e-01 2.50000000e-01 8.62540220e-01] [1.37459780e-01 6.37459780e-01 2.50000000e-01] [8.62540220e-01 6.37459780e-01 7.50000000e-01] [1.37459780e-01 3.62540220e-01 7.50000000e-01] [8.62540220e-01 3.62540220e-01 2.50000000e-01] [7.50000000e-01 8.62540220e-01 3.62540220e-01] [2.50000000e-01 1.37459780e-01 3.62540220e-01] [2.50000000e-01 8.62540220e-01 6.37459780e-01] [7.50000000e-01 1.37459780e-01 6.37459780e-01] [3.62540220e-01 7.50000000e-01 8.62540220e-01] [3.62540220e-01 2.50000000e-01 1.37459780e-01] [6.37459780e-01 2.50000000e-01 8.62540220e-01] [6.37459780e-01 7.50000000e-01 1.37459780e-01] [8.62540220e-01 3.62540220e-01 7.50000000e-01] [1.37459780e-01 3.62540220e-01 2.50000000e-01] [8.62540220e-01 6.37459780e-01 2.50000000e-01] [1.37459780e-01 6.37459780e-01 7.50000000e-01]] cellpar = Cell([[10.852655243790167, -9.340468704620793e-32, -5.194587316358399e-33], [-5.102973259839044e-32, 10.852655243790167, -4.757677136210262e-19], [5.376126525977797e-33, -4.757677136210612e-19, 10.852655243790167]]) forces = [[ 8.91795358e-32 -2.96831367e-09 -2.96831367e-09] [-1.78359072e-31 2.96831367e-09 -2.96831367e-09] [-4.45897679e-32 -2.96831367e-09 2.96831367e-09] [ 2.22948839e-32 2.96831367e-09 2.96831367e-09] [-2.96831367e-09 1.29993631e-28 -2.96831367e-09] [-2.96831367e-09 -1.30216579e-28 2.96831367e-09] [ 2.96831367e-09 1.30194285e-28 -2.96831367e-09] [ 2.96831367e-09 -1.30127400e-28 2.96831367e-09] [-2.96831367e-09 -2.96831367e-09 1.30227727e-28] [ 2.96831367e-09 -2.96831367e-09 1.30127400e-28] [-2.96831367e-09 2.96831367e-09 -1.30038220e-28] [ 2.96831367e-09 2.96831367e-09 -1.30127400e-28] [ 8.91795358e-32 2.96831367e-09 2.96831367e-09] [-8.91795358e-32 -2.96831367e-09 2.96831367e-09] [ 1.11474420e-31 2.96831367e-09 -2.96831367e-09] [-1.03113838e-31 -2.96831367e-09 -2.96831367e-09] [ 2.96831367e-09 -1.30138547e-28 2.96831367e-09] [ 2.96831367e-09 1.30216579e-28 -2.96831367e-09] [-2.96831367e-09 -1.30116252e-28 2.96831367e-09] [-2.96831367e-09 1.30082810e-28 -2.96831367e-09] [ 2.96831367e-09 2.96831367e-09 -1.30137154e-28] [-2.96831367e-09 2.96831367e-09 -1.30082810e-28] [ 2.96831367e-09 -2.96831367e-09 1.30149695e-28] [-2.96831367e-09 -2.96831367e-09 1.30127400e-28] [ 5.62063697e-42 -8.33291989e-10 3.43670631e-09] [ 1.78359072e-31 8.33291989e-10 3.43670631e-09] [ 2.21572499e-42 -8.33291989e-10 -3.43670631e-09] [-1.78359072e-31 8.33291989e-10 -3.43670631e-09] [ 3.43670631e-09 3.65305463e-29 -8.33291989e-10] [ 3.43670631e-09 -3.65305463e-29 8.33291989e-10] [-3.43670631e-09 3.67089053e-29 -8.33291989e-10] [-3.43670631e-09 -3.67089053e-29 8.33291989e-10] [-8.33291989e-10 3.43670631e-09 -1.50661185e-28] [ 8.33291989e-10 3.43670631e-09 -1.50572006e-28] [-8.33291989e-10 -3.43670631e-09 1.50750365e-28] [ 8.33291989e-10 -3.43670631e-09 1.50482826e-28] [-8.33291989e-10 1.50661185e-28 -3.43670631e-09] [ 8.33291989e-10 1.50884134e-28 -3.43670631e-09] [-8.33291989e-10 -1.50661185e-28 3.43670631e-09] [ 8.33291989e-10 -1.50839544e-28 3.43670631e-09] [-3.12128375e-31 3.43670631e-09 8.33291989e-10] [-1.65723579e-41 3.43670631e-09 -8.33291989e-10] [ 3.56718143e-31 -3.43670631e-09 8.33291989e-10] [-8.91795358e-32 -3.43670631e-09 -8.33291989e-10] [ 3.43670631e-09 -8.33291989e-10 3.65751360e-29] [ 3.43670631e-09 8.33291989e-10 -3.66197258e-29] [-3.43670631e-09 -8.33291989e-10 3.64413667e-29] [-3.43670631e-09 8.33291989e-10 -3.63967770e-29] [-3.56718143e-31 -5.35133061e-09 -5.35133061e-09] [-2.78131382e-41 5.35133061e-09 -5.35133061e-09] [-3.56718143e-31 -5.35133061e-09 5.35133061e-09] [-8.91795359e-32 5.35133061e-09 5.35133061e-09] [-5.35133061e-09 2.34774434e-28 -5.35133061e-09] [-5.35133061e-09 -2.34506896e-28 5.35133061e-09] [ 5.35133061e-09 2.34417716e-28 -5.35133061e-09] [ 5.35133061e-09 -2.34774434e-28 5.35133061e-09] [-5.35133061e-09 -5.35133061e-09 2.34685255e-28] [ 5.35133061e-09 -5.35133061e-09 2.34596075e-28] [-5.35133061e-09 5.35133061e-09 -2.34417716e-28] [ 5.35133061e-09 5.35133061e-09 -2.34685255e-28] [-1.78359072e-31 5.35133061e-09 5.35133061e-09] [ 2.67538608e-31 -5.35133061e-09 5.35133061e-09] [-8.91795359e-32 5.35133061e-09 -5.35133061e-09] [ 2.25113149e-41 -5.35133061e-09 -5.35133061e-09] [ 5.35133061e-09 -2.34863614e-28 5.35133061e-09] [ 5.35133061e-09 2.34417716e-28 -5.35133061e-09] [-5.35133061e-09 -2.34952794e-28 5.35133061e-09] [-5.35133061e-09 2.34863614e-28 -5.35133061e-09] [ 5.35133061e-09 5.35133061e-09 -2.34417716e-28] [-5.35133061e-09 5.35133061e-09 -2.34863614e-28] [ 5.35133061e-09 -5.35133061e-09 2.34239357e-28] [-5.35133061e-09 -5.35133061e-09 2.34417716e-28]] stress = [-1.93797615e-10 -1.93797615e-10 -1.93797615e-10 -1.46659402e-28 2.79072587e-34 6.84997421e-53] energy per atom = -1.516257739668726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0