element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 17:50:48 -181.978615 1.6035 BFGS: 1 17:50:48 -182.240707 1.0381 BFGS: 2 17:50:48 -182.444153 0.3118 BFGS: 3 17:50:48 -182.451576 0.2928 BFGS: 4 17:50:48 -182.470687 0.2390 BFGS: 5 17:50:48 -182.483196 0.2717 BFGS: 6 17:50:48 -182.503286 0.2139 BFGS: 7 17:50:48 -182.513500 0.1736 BFGS: 8 17:50:48 -182.521345 0.1741 BFGS: 9 17:50:48 -182.527006 0.1701 BFGS: 10 17:50:48 -182.530974 0.1567 BFGS: 11 17:50:48 -182.533950 0.1457 BFGS: 12 17:50:48 -182.537618 0.1389 BFGS: 13 17:50:48 -182.542596 0.1341 BFGS: 14 17:50:48 -182.547739 0.1525 BFGS: 15 17:50:48 -182.551417 0.1289 BFGS: 16 17:50:48 -182.554305 0.0902 BFGS: 17 17:50:48 -182.557227 0.1178 BFGS: 18 17:50:48 -182.560296 0.1208 BFGS: 19 17:50:48 -182.561978 0.0628 BFGS: 20 17:50:48 -182.562392 0.0354 BFGS: 21 17:50:48 -182.562480 0.0372 BFGS: 22 17:50:48 -182.562595 0.0379 BFGS: 23 17:50:48 -182.562845 0.0382 BFGS: 24 17:50:48 -182.563221 0.0455 BFGS: 25 17:50:48 -182.563555 0.0316 BFGS: 26 17:50:48 -182.563688 0.0201 BFGS: 27 17:50:48 -182.563720 0.0206 BFGS: 28 17:50:48 -182.563739 0.0201 BFGS: 29 17:50:48 -182.563792 0.0184 BFGS: 30 17:50:48 -182.563895 0.0232 BFGS: 31 17:50:48 -182.564067 0.0272 BFGS: 32 17:50:48 -182.564223 0.0193 BFGS: 33 17:50:48 -182.564284 0.0062 BFGS: 34 17:50:48 -182.564292 0.0006 BFGS: 35 17:50:48 -182.564292 0.0000 BFGS: 36 17:50:48 -182.564292 0.0000 BFGS: 37 17:50:48 -182.564292 0.0000 BFGS: 38 17:50:48 -182.564292 0.0000 BFGS: 39 17:50:48 -182.564292 0.0000 BFGS: 40 17:50:48 -182.564292 0.0000 Minimization converged after 40 steps. Maximum force component: 8.053747044267645e-09 eV/Angstrom Maximum stress component: 8.886962307982813e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.31335647e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.40266373e-01] [7.50000000e-01 7.50000000e-01 8.59733627e-01] [7.50000000e-01 7.50000000e-01 3.59733627e-01] [2.50000000e-01 2.50000000e-01 1.40266373e-01] [3.97152978e-01 9.47492862e-01 2.09176271e-01] [1.02847022e-01 5.52507138e-01 2.09176271e-01] [6.02847022e-01 4.47492862e-01 2.90823729e-01] [8.97152978e-01 5.25071376e-02 2.90823729e-01] [6.02847022e-01 5.25071376e-02 7.90823729e-01] [8.97152978e-01 4.47492862e-01 7.90823729e-01] [3.97152978e-01 5.52507138e-01 7.09176271e-01] [1.02847022e-01 9.47492862e-01 7.09176271e-01] [6.36845638e-01 9.36736583e-01 3.40392866e-01] [8.63154362e-01 5.63263417e-01 3.40392866e-01] [3.63154362e-01 4.36736583e-01 1.59607134e-01] [1.36845638e-01 6.32634170e-02 1.59607134e-01] [3.63154362e-01 6.32634170e-02 6.59607134e-01] [1.36845638e-01 4.36736583e-01 6.59607134e-01] [6.36845638e-01 5.63263417e-01 8.40392866e-01] [8.63154362e-01 9.36736583e-01 8.40392866e-01]] cellpar = Cell([[4.780367503802961, -4.489075004613688e-36, 0.0], [-2.3500903890103002e-35, 8.037561961985416, 0.0], [0.0, 0.0, 8.607881794676295]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.35690315e-31 -3.17025920e-30 -6.79406499e-10] [ 0.00000000e+00 0.00000000e+00 6.79406499e-10] [ 9.26947216e-66 -3.17025920e-30 6.79406499e-10] [-4.71380630e-31 3.17025920e-30 -6.79406499e-10] [ 1.41081259e-09 -2.21587776e-10 7.05632169e-10] [-1.41081259e-09 2.21587776e-10 7.05632169e-10] [-1.41081259e-09 -2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 2.21587776e-10 -7.05632169e-10] [-1.41081259e-09 2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 -2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 2.21587776e-10 7.05632169e-10] [-1.41081259e-09 -2.21587776e-10 7.05632169e-10] [-8.34235819e-10 -8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 -8.05374704e-09 8.23783316e-12] [-8.34235819e-10 8.05374704e-09 8.23783316e-12] [ 8.34235819e-10 8.05374704e-09 8.23783316e-12] [-8.34235819e-10 -8.05374704e-09 8.23783316e-12] [-8.34235819e-10 8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 -8.05374704e-09 -8.23783316e-12]] stress = [-2.21575913e-11 8.88696231e-11 -1.93964480e-11 0.00000000e+00 0.00000000e+00 -7.99367201e-46] energy per atom = -7.606845499688169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0