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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 11:33:17 -369.680299 0.6543 BFGS: 1 11:33:18 -369.698715 0.6490 BFGS: 2 11:33:18 -369.782935 0.6118 BFGS: 3 11:33:18 -369.852330 0.5696 BFGS: 4 11:33:18 -369.912495 0.5239 BFGS: 5 11:33:18 -369.966452 0.4754 BFGS: 6 11:33:18 -370.015767 0.4248 BFGS: 7 11:33:18 -370.061164 0.3722 BFGS: 8 11:33:18 -370.102868 0.3262 BFGS: 9 11:33:18 -370.140796 0.2840 BFGS: 10 11:33:18 -370.174658 0.2533 BFGS: 11 11:33:18 -370.204014 0.2276 BFGS: 12 11:33:18 -370.228299 0.1927 BFGS: 13 11:33:18 -370.246797 0.1474 BFGS: 14 11:33:18 -370.258524 0.0888 BFGS: 15 11:33:18 -370.261916 0.0716 BFGS: 16 11:33:18 -370.262491 0.0725 BFGS: 17 11:33:18 -370.263182 0.0628 BFGS: 18 11:33:18 -370.263320 0.0571 BFGS: 19 11:33:18 -370.263617 0.0463 BFGS: 20 11:33:18 -370.264158 0.0392 BFGS: 21 11:33:18 -370.265263 0.0380 BFGS: 22 11:33:18 -370.266607 0.0265 BFGS: 23 11:33:18 -370.267452 0.0132 BFGS: 24 11:33:18 -370.267643 0.0045 BFGS: 25 11:33:18 -370.267656 0.0005 BFGS: 26 11:33:18 -370.267657 0.0002 BFGS: 27 11:33:18 -370.267657 0.0001 BFGS: 28 11:33:18 -370.267657 0.0000 BFGS: 29 11:33:19 -370.267657 0.0000 BFGS: 30 11:33:19 -370.267657 0.0000 BFGS: 31 11:33:19 -370.267657 0.0000 Minimization converged after 31 steps. Maximum force component: 3.34869023589061e-09 eV/Angstrom Maximum stress component: 5.800341294684493e-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 5.29534757e-32 5.13192290e-33] [5.35140596e-17 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [5.35140596e-17 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] [2.61264485e-01 1.00000000e+00 2.50000000e-01] [2.14056238e-16 2.61264485e-01 2.50000000e-01] [7.38735515e-01 7.38735515e-01 2.50000000e-01] [9.27931151e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.94597818e-01 5.83333333e-01] [4.05402182e-01 7.20688488e-02 5.83333333e-01] [5.94597818e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.27931151e-01 9.16666667e-01] [7.20688488e-02 4.05402182e-01 9.16666667e-01] [7.38735515e-01 1.00000000e+00 7.50000000e-01] [2.14056238e-16 7.38735515e-01 7.50000000e-01] [2.61264485e-01 2.61264485e-01 7.50000000e-01] [4.05402182e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.20688488e-02 8.33333333e-02] [9.27931151e-01 5.94597818e-01 8.33333333e-02] [7.20688488e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.05402182e-01 4.16666667e-01] [5.94597818e-01 9.27931151e-01 4.16666667e-01] [5.67166200e-01 1.00000000e+00 2.50000000e-01] [3.21084358e-16 5.67166200e-01 2.50000000e-01] [4.32833800e-01 4.32833800e-01 2.50000000e-01] [2.33832867e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.00499533e-01 5.83333333e-01] [9.95004665e-02 7.66167133e-01 5.83333333e-01] [9.00499533e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.33832867e-01 9.16666667e-01] [7.66167133e-01 9.95004665e-02 9.16666667e-01] [4.32833800e-01 1.00000000e+00 7.50000000e-01] [5.35140596e-17 4.32833800e-01 7.50000000e-01] [5.67166200e-01 5.67166200e-01 7.50000000e-01] [9.95004665e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.66167133e-01 8.33333333e-02] [2.33832867e-01 9.00499533e-01 8.33333333e-02] [7.66167133e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.95004665e-02 4.16666667e-01] [9.00499533e-01 2.33832867e-01 4.16666667e-01]] cellpar = Cell([[16.5971041249001, 1.915750690419519e-17, 7.70755700787063e-17], [-8.298552062450046, 14.373513801418978, -1.561578728027281e-16], [-1.7761017333263248e-15, 3.256501284559007e-15, 4.803638664400712]]) forces = [[-1.01151023e-30 -2.55908230e-31 4.21044749e-31] [ 5.45533608e-31 -3.14963975e-31 5.11079847e-48] [-3.86419639e-31 1.18111491e-31 4.21044749e-31] [-1.36383402e-30 1.88978385e-30 -2.17978465e-47] [ 1.81844536e-31 -3.14963975e-31 -2.10522375e-31] [-5.00072474e-31 5.51186957e-31 -2.10522375e-31] [ 1.27291175e-30 3.14963975e-31 3.33391042e-48] [ 4.09150206e-31 -4.72445963e-31 2.10522375e-31] [-2.04575103e-31 1.14174441e-30 -2.10522375e-31] [ 1.22745062e-30 -1.73230186e-30 -4.21044749e-31] [-5.45533608e-31 -3.14963975e-31 2.10522375e-31] [-3.63689072e-31 6.29927950e-31 6.84197718e-31] [-9.09222679e-31 -3.14963975e-31 4.21044749e-31] [ 5.45533608e-31 -3.14963975e-31 5.11079847e-48] [-3.63689072e-31 2.85016489e-46 4.21044749e-31] [-1.45475629e-30 1.88978385e-30 -2.22200819e-47] [ 1.81844536e-31 -3.14963975e-31 -2.10522375e-31] [-7.27378144e-31 6.29927950e-31 -2.10522375e-31] [-1.04583462e-09 -1.20717348e-27 -4.85708472e-27] [ 5.22917311e-10 -9.05719351e-10 9.83993564e-27] [ 5.22917311e-10 9.05719351e-10 -4.98340354e-27] [-1.04583462e-09 -1.20717348e-27 -4.85655841e-27] [ 5.22917311e-10 -9.05719351e-10 9.84051458e-27] [ 5.22917311e-10 9.05719351e-10 -4.98364038e-27] [-1.04583462e-09 -1.21158298e-27 -4.85682156e-27] [ 5.22917311e-10 -9.05719351e-10 9.84014616e-27] [ 5.22917311e-10 9.05719351e-10 -4.98332460e-27] [ 1.04583462e-09 1.20654356e-27 4.85687748e-27] [-5.22917311e-10 9.05719351e-10 -9.83988301e-27] [-5.22917311e-10 -9.05719351e-10 4.98427195e-27] [ 1.04583462e-09 1.20969319e-27 4.85708472e-27] [-5.22917311e-10 9.05719351e-10 -9.83973827e-27] [-5.22917311e-10 -9.05719351e-10 4.98400879e-27] [ 1.04583462e-09 1.20717348e-27 4.85676893e-27] [-5.22917311e-10 9.05719351e-10 -9.83988301e-27] [-5.22917311e-10 -9.05719351e-10 4.98358775e-27] [ 3.34869024e-09 3.86528613e-27 1.55506703e-26] [-1.67434512e-09 2.90005081e-09 -3.15059103e-26] [-1.67434512e-09 -2.90005081e-09 1.59551873e-26] [ 3.34869024e-09 3.86560109e-27 1.55514598e-26] [-1.67434512e-09 2.90005081e-09 -3.15075945e-26] [-1.67434512e-09 -2.90005081e-09 1.59559768e-26] [ 3.34869024e-09 3.86528613e-27 1.55508282e-26] [-1.67434512e-09 2.90005081e-09 -3.15060155e-26] [-1.67434512e-09 -2.90005081e-09 1.59555031e-26] [-3.34869024e-09 -3.86560109e-27 -1.55513545e-26] [ 1.67434512e-09 -2.90005081e-09 3.15067524e-26] [ 1.67434512e-09 2.90005081e-09 -1.59548716e-26] [-3.34869024e-09 -3.86402627e-27 -1.55501966e-26] [ 1.67434512e-09 -2.90005081e-09 3.15063313e-26] [ 1.67434512e-09 2.90005081e-09 -1.59550821e-26] [-3.34869024e-09 -3.86591605e-27 -1.55516703e-26] [ 1.67434512e-09 -2.90005081e-09 3.15068313e-26] [ 1.67434512e-09 2.90005081e-09 -1.59546610e-26]] stress = [-2.63777232e-11 -2.63777232e-11 -5.80034129e-11 1.59216655e-26 -9.99824763e-27 7.13213230e-27] energy per atom = -6.856808455652257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0