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 14:38:41 -369.680299 0.654348 BFGS: 1 14:38:41 -369.698715 0.649009 BFGS: 2 14:38:41 -369.782935 0.611796 BFGS: 3 14:38:41 -369.852330 0.569617 BFGS: 4 14:38:42 -369.912495 0.523890 BFGS: 5 14:38:42 -369.966452 0.475425 BFGS: 6 14:38:43 -370.015767 0.424752 BFGS: 7 14:38:43 -370.061164 0.372246 BFGS: 8 14:38:43 -370.102868 0.326241 BFGS: 9 14:38:43 -370.140796 0.284013 BFGS: 10 14:38:43 -370.174658 0.253273 BFGS: 11 14:38:44 -370.204014 0.227644 BFGS: 12 14:38:44 -370.228299 0.192661 BFGS: 13 14:38:44 -370.246797 0.147440 BFGS: 14 14:38:44 -370.258524 0.088796 BFGS: 15 14:38:45 -370.261916 0.071645 BFGS: 16 14:38:45 -370.262491 0.072451 BFGS: 17 14:38:45 -370.263182 0.062791 BFGS: 18 14:38:45 -370.263320 0.057094 BFGS: 19 14:38:46 -370.263617 0.046307 BFGS: 20 14:38:46 -370.264158 0.039184 BFGS: 21 14:38:46 -370.265263 0.037989 BFGS: 22 14:38:46 -370.266607 0.026544 BFGS: 23 14:38:47 -370.267452 0.013246 BFGS: 24 14:38:47 -370.267643 0.004499 BFGS: 25 14:38:47 -370.267656 0.000453 BFGS: 26 14:38:47 -370.267657 0.000150 BFGS: 27 14:38:47 -370.267657 0.000060 BFGS: 28 14:38:47 -370.267657 0.000009 BFGS: 29 14:38:47 -370.267657 0.000001 BFGS: 30 14:38:47 -370.267657 0.000000 BFGS: 31 14:38:47 -370.267657 0.000000 Minimization converged after 31 steps. Maximum force component: 3.348708974648298e-09 eV/Angstrom Maximum stress component: 5.800350792786382e-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 3.02285023e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [0.00000000e+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] [2.61264485e-01 1.00000000e+00 2.50000000e-01] [1.07028119e-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] [1.60542179e-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] [0.00000000e+00 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] [2.67570298e-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([[16.597104124900106, 8.267545512702559e-18, 7.707557007870629e-17], [-8.29855206245005, 14.37351380141898, -1.5615787280272815e-16], [-1.776101733326324e-15, 3.256501284559008e-15, 4.803638664400712]]) forces = [[-5.45533608e-31 -1.57481988e-30 1.03535163e-47] [ 8.18300412e-31 1.57481988e-31 4.21044749e-31] [-1.13652835e-30 3.93704969e-31 4.21044749e-31] [-4.54611340e-31 7.11326145e-47 1.05261187e-31] [ 2.84132087e-31 -4.72445963e-31 4.21044749e-31] [ 4.09150206e-31 -7.08668944e-31 5.26305937e-31] [ 7.27378144e-31 2.51971180e-30 -8.42089499e-31] [-1.81844536e-30 -3.14963975e-31 -5.86732308e-48] [-1.45475629e-30 6.29927950e-31 -1.19105387e-47] [-1.18198948e-30 1.88978385e-30 1.05261187e-31] [ 1.27291175e-30 -1.57481988e-30 -2.10522375e-31] [-1.31837289e-30 -5.51186957e-31 -1.57891781e-31] [-5.45533608e-31 -1.57481988e-30 1.03535163e-47] [ 7.27378144e-31 2.85798614e-46 4.21044749e-31] [-7.27378144e-31 2.85073953e-46 4.21044749e-31] [-3.63689072e-31 2.85255118e-46 4.21044749e-31] [ 3.63689072e-31 -6.29927950e-31 4.21044749e-31] [ 3.63689072e-31 -6.29927950e-31 4.21044749e-31] [-1.04583787e-09 -5.20965112e-28 -4.85615246e-27] [ 5.22918936e-10 -9.05722165e-10 9.84045798e-27] [ 5.22918936e-10 9.05722165e-10 -4.98249799e-27] [-1.04583787e-09 -5.22854895e-28 -4.85852083e-27] [ 5.22918936e-10 -9.05722165e-10 9.84065041e-27] [ 5.22918936e-10 9.05722165e-10 -4.98281377e-27] [-1.04583787e-09 -5.20965112e-28 -4.85615246e-27] [ 5.22918936e-10 -9.05722165e-10 9.84033462e-27] [ 5.22918936e-10 9.05722165e-10 -4.98239273e-27] [ 1.04583787e-09 5.22854895e-28 4.85704718e-27] [-5.22918936e-10 9.05722165e-10 -9.84017673e-27] [-5.22918936e-10 -9.05722165e-10 4.98344534e-27] [ 1.04583787e-09 5.15925688e-28 4.85762611e-27] [-5.22918936e-10 9.05722165e-10 -9.83896623e-27] [-5.22918936e-10 -9.05722165e-10 4.98260325e-27] [ 1.04583787e-09 5.22854895e-28 4.85704718e-27] [-5.22918936e-10 9.05722165e-10 -9.84001884e-27] [-5.22918936e-10 -9.05722165e-10 4.98333350e-27] [ 3.34870897e-09 1.66935832e-27 1.55545730e-26] [-1.67435449e-09 2.90006704e-09 -3.15039814e-26] [-1.67435449e-09 -2.90006704e-09 1.59514872e-26] [ 3.34870897e-09 1.66557875e-27 1.55511257e-26] [-1.67435449e-09 2.90006704e-09 -3.15058761e-26] [-1.67435449e-09 -2.90006704e-09 1.59565398e-26] [ 3.34870897e-09 1.66904335e-27 1.55543888e-26] [-1.67435449e-09 2.90006704e-09 -3.15041919e-26] [-1.67435449e-09 -2.90006704e-09 1.59549609e-26] [-3.34870897e-09 -1.66809846e-27 -1.55511257e-26] [ 1.67435449e-09 -2.90006704e-09 3.15067182e-26] [ 1.67435449e-09 2.90006704e-09 -1.59555924e-26] [-3.34870897e-09 -1.66809846e-27 -1.55485995e-26] [ 1.67435449e-09 -2.90006704e-09 3.15020867e-26] [ 1.67435449e-09 2.90006704e-09 -1.59564345e-26] [-3.34870897e-09 -1.66809846e-27 -1.55511521e-26] [ 1.67435449e-09 -2.90006704e-09 3.15068234e-26] [ 1.67435449e-09 2.90006704e-09 -1.59556977e-26]] stress = [-2.63773554e-11 -2.63773554e-11 -5.80035079e-11 1.59214129e-26 -9.99811203e-27 -4.29393019e-28] energy per atom = -6.856808455652259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0