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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:24:21 -652.930686 0.8585 BFGS: 1 15:24:21 -653.071182 0.7895 BFGS: 2 15:24:22 -653.285852 0.5601 BFGS: 3 15:24:22 -653.303696 0.5438 BFGS: 4 15:24:22 -653.379001 0.4993 BFGS: 5 15:24:22 -653.454031 0.4643 BFGS: 6 15:24:22 -653.528886 0.4347 BFGS: 7 15:24:23 -653.603081 0.4085 BFGS: 8 15:24:23 -653.676057 0.3849 BFGS: 9 15:24:23 -653.747293 0.3630 BFGS: 10 15:24:23 -653.816339 0.3424 BFGS: 11 15:24:23 -653.882756 0.3206 BFGS: 12 15:24:24 -653.945854 0.2971 BFGS: 13 15:24:24 -654.005400 0.2743 BFGS: 14 15:24:24 -654.061127 0.2522 BFGS: 15 15:24:24 -654.112826 0.2304 BFGS: 16 15:24:24 -654.160340 0.2089 BFGS: 17 15:24:24 -654.203550 0.1876 BFGS: 18 15:24:24 -654.242363 0.1664 BFGS: 19 15:24:24 -654.276709 0.1453 BFGS: 20 15:24:24 -654.306529 0.1242 BFGS: 21 15:24:24 -654.331776 0.1031 BFGS: 22 15:24:24 -654.352411 0.0820 BFGS: 23 15:24:24 -654.368398 0.0609 BFGS: 24 15:24:25 -654.379706 0.0397 BFGS: 25 15:24:25 -654.386303 0.0186 BFGS: 26 15:24:25 -654.388183 0.0004 BFGS: 27 15:24:25 -654.388183 0.0002 BFGS: 28 15:24:25 -654.388183 0.0001 BFGS: 29 15:24:26 -654.388183 0.0000 BFGS: 30 15:24:26 -654.388183 0.0000 BFGS: 31 15:24:26 -654.388183 0.0000 Minimization converged after 31 steps. Maximum force component: 1.5488931524445975e-09 eV/Angstrom Maximum stress component: 1.5157037849157196e-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 = [[1.25000000e-01 7.18952025e-01 5.31047975e-01] [3.75000000e-01 2.81047975e-01 3.10479753e-02] [8.75000000e-01 2.18952025e-01 9.68952025e-01] [6.25000000e-01 7.81047975e-01 4.68952025e-01] [5.31047975e-01 1.25000000e-01 7.18952025e-01] [3.10479753e-02 3.75000000e-01 2.81047975e-01] [9.68952025e-01 8.75000000e-01 2.18952025e-01] [4.68952025e-01 6.25000000e-01 7.81047975e-01] [7.18952025e-01 5.31047975e-01 1.25000000e-01] [2.81047975e-01 3.10479753e-02 3.75000000e-01] [2.18952025e-01 9.68952025e-01 8.75000000e-01] [7.81047975e-01 4.68952025e-01 6.25000000e-01] [4.68952025e-01 3.75000000e-01 7.18952025e-01] [3.10479753e-02 6.25000000e-01 2.18952025e-01] [9.68952025e-01 1.25000000e-01 2.81047975e-01] [5.31047975e-01 8.75000000e-01 7.81047975e-01] [8.75000000e-01 7.81047975e-01 5.31047975e-01] [1.25000000e-01 2.81047975e-01 9.68952025e-01] [6.25000000e-01 2.18952025e-01 3.10479753e-02] [3.75000000e-01 7.18952025e-01 4.68952025e-01] [2.81047975e-01 9.68952025e-01 1.25000000e-01] [7.81047975e-01 5.31047975e-01 8.75000000e-01] [7.18952025e-01 4.68952025e-01 3.75000000e-01] [2.18952025e-01 3.10479753e-02 6.25000000e-01] [8.75000000e-01 2.81047975e-01 4.68952025e-01] [6.25000000e-01 7.18952025e-01 9.68952025e-01] [1.25000000e-01 7.81047975e-01 3.10479753e-02] [3.75000000e-01 2.18952025e-01 5.31047975e-01] [4.68952025e-01 8.75000000e-01 2.81047975e-01] [9.68952025e-01 6.25000000e-01 7.18952025e-01] [3.10479753e-02 1.25000000e-01 7.81047975e-01] [5.31047975e-01 3.75000000e-01 2.18952025e-01] [2.81047975e-01 4.68952025e-01 8.75000000e-01] [7.18952025e-01 9.68952025e-01 6.25000000e-01] [7.81047975e-01 3.10479753e-02 1.25000000e-01] [2.18952025e-01 5.31047975e-01 3.75000000e-01] [3.75000000e-01 7.81047975e-01 9.68952025e-01] [1.25000000e-01 2.18952025e-01 4.68952025e-01] [6.25000000e-01 2.81047975e-01 5.31047975e-01] [8.75000000e-01 7.18952025e-01 3.10479753e-02] [9.68952025e-01 3.75000000e-01 7.81047975e-01] [4.68952025e-01 1.25000000e-01 2.18952025e-01] [5.31047975e-01 6.25000000e-01 2.81047975e-01] [3.10479753e-02 8.75000000e-01 7.18952025e-01] [7.81047975e-01 9.68952025e-01 3.75000000e-01] [2.18952025e-01 4.68952025e-01 1.25000000e-01] [2.81047975e-01 5.31047975e-01 6.25000000e-01] [7.18952025e-01 3.10479753e-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([[10.0511004642035, -8.102921066296078e-32, 2.5305161736468005e-32], [-7.071610340939849e-32, 10.0511004642035, 2.284066544853031e-18], [-1.916191227188458e-32, 2.284066544853055e-18, 10.0511004642035]]) forces = [[-6.60743351e-31 -1.54889315e-09 1.54889315e-09] [-1.48667254e-30 1.54889315e-09 1.54889315e-09] [ 1.32148670e-30 -1.54889315e-09 -1.54889315e-09] [-7.94459611e-42 1.54889315e-09 -1.54889315e-09] [ 1.54889315e-09 -3.56934450e-28 -1.54889315e-09] [ 1.54889315e-09 3.53155824e-28 1.54889315e-09] [-1.54889315e-09 -3.50327016e-28 -1.54889315e-09] [-1.54889315e-09 3.49005530e-28 1.54889315e-09] [-1.54889315e-09 1.54889315e-09 3.50161831e-28] [ 1.54889315e-09 1.54889315e-09 3.58586308e-28] [-1.54889315e-09 -1.54889315e-09 -3.55674908e-28] [ 1.54889315e-09 -1.54889315e-09 -3.56025928e-28] [-1.54889315e-09 -3.52969990e-28 -1.54889315e-09] [ 1.54889315e-09 -3.53300361e-28 -1.54889315e-09] [-1.54889315e-09 3.48014415e-28 1.54889315e-09] [ 1.54889315e-09 3.57925565e-28 1.54889315e-09] [-5.28594681e-30 1.54889315e-09 1.54889315e-09] [-1.23889378e-30 1.54889315e-09 -1.54889315e-09] [-6.60743351e-31 -1.54889315e-09 1.54889315e-09] [-1.20275938e-30 -1.54889315e-09 -1.54889315e-09] [ 1.54889315e-09 -1.54889315e-09 -3.55943335e-28] [ 1.54889315e-09 1.54889315e-09 3.54952220e-28] [-1.54889315e-09 -1.54889315e-09 -3.51978875e-28] [-1.54889315e-09 1.54889315e-09 3.49588842e-28] [ 1.98223005e-30 1.54889315e-09 -1.54889315e-09] [-4.95557513e-30 -1.54889315e-09 -1.54889315e-09] [-6.60743351e-31 1.54889315e-09 1.54889315e-09] [-9.91115026e-31 -1.54889315e-09 1.54889315e-09] [-1.54889315e-09 3.51318131e-28 1.54889315e-09] [-1.54889315e-09 -3.53795919e-28 -1.54889315e-09] [ 1.54889315e-09 3.53295199e-28 1.54889315e-09] [ 1.54889315e-09 -3.55612963e-28 -1.54889315e-09] [ 1.54889315e-09 -1.54889315e-09 -3.49501087e-28] [-1.54889315e-09 -1.54889315e-09 -3.54952220e-28] [ 1.54889315e-09 1.54889315e-09 3.53919808e-28] [-1.54889315e-09 1.54889315e-09 3.52144061e-28] [-3.30371675e-30 1.54889315e-09 -1.54889315e-09] [-3.13853092e-30 -1.54889315e-09 -1.54889315e-09] [-7.26817686e-30 1.54889315e-09 1.54889315e-09] [-1.98223005e-30 -1.54889315e-09 1.54889315e-09] [-1.54889315e-09 3.47353671e-28 1.54889315e-09] [-1.54889315e-09 -3.50492202e-28 -1.54889315e-09] [ 1.54889315e-09 3.52144061e-28 1.54889315e-09] [ 1.54889315e-09 -3.52969990e-28 -1.54889315e-09] [ 1.54889315e-09 -1.54889315e-09 -3.53630733e-28] [-1.54889315e-09 -1.54889315e-09 -3.50657388e-28] [ 1.54889315e-09 1.54889315e-09 3.55282591e-28] [-1.54889315e-09 1.54889315e-09 3.51648503e-28] [ 1.65185838e-30 2.31260173e-30 2.89075216e-30] [ 3.30371675e-31 3.30371675e-31 1.15630086e-30] [ 1.32148670e-30 7.43336270e-31 -1.65185838e-31] [ 3.71668135e-31 2.47778757e-31 6.60743351e-31] [ 1.81704421e-30 9.91115026e-31 1.98223005e-30] [ 2.14741589e-30 -1.65185838e-31 -3.75377250e-50] [ 2.39519465e-30 5.78150432e-31 9.08522107e-31] [ 6.60743351e-31 6.60743351e-31 1.36278316e-30] [ 4.95557513e-31 3.01464154e-30 2.06482297e-30] [-9.91115026e-31 -8.25929189e-31 -1.32148670e-30] [-2.64297340e-30 -1.85834067e-31 6.60743351e-31] [-6.60743351e-31 3.01464154e-30 6.60743351e-31] [ 2.80815924e-30 8.25929189e-31 -4.62520346e-30] [ 8.25929189e-31 8.25929189e-31 -8.25929189e-32] [-5.78150432e-31 4.66088995e-63 -1.45558093e-63] [-1.61056192e-30 1.81704421e-30 -7.02039810e-31] [-9.91115026e-31 -3.30371675e-31 -1.65185838e-30] [-1.07370795e-30 3.30371675e-31 -8.25929189e-31] [-3.30371675e-31 -3.30371675e-31 8.25929189e-31] [ 6.60743351e-31 -2.97334508e-30 4.29483178e-30] [-8.23281979e-63 9.91115026e-31 6.60743351e-31] [-3.30371675e-31 -1.98223005e-30 6.60743351e-31] [-3.79927427e-30 1.98223005e-30 4.50452701e-49] [-4.90370591e-63 4.95557513e-31 7.43336270e-31]] stress = [ 1.51570378e-10 1.51570378e-10 1.51570378e-10 7.37130728e-28 -6.50716711e-34 3.24843820e-51] energy per atom = -9.088724763679387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0