element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 16:08:50 1.783446 4.322878 BFGS: 1 16:08:50 1.143431 4.210724 BFGS: 2 16:08:50 0.520212 4.098901 BFGS: 3 16:08:50 -0.086250 3.987287 BFGS: 4 16:08:50 -0.675979 3.875772 BFGS: 5 16:08:50 -1.248982 3.764258 BFGS: 6 16:08:50 -1.805252 3.652656 BFGS: 7 16:08:50 -2.344771 3.540892 BFGS: 8 16:08:50 -2.867508 3.428903 BFGS: 9 16:08:50 -3.373428 3.316638 BFGS: 10 16:08:50 -3.862484 3.204061 BFGS: 11 16:08:50 -4.334629 3.091145 BFGS: 12 16:08:50 -4.789811 2.977882 BFGS: 13 16:08:50 -5.227977 2.864274 BFGS: 14 16:08:50 -5.649077 2.750339 BFGS: 15 16:08:50 -6.053064 2.636110 BFGS: 16 16:08:50 -6.439897 2.521635 BFGS: 17 16:08:50 -6.809545 2.406978 BFGS: 18 16:08:50 -7.162086 2.295288 BFGS: 19 16:08:50 -7.498294 2.187479 BFGS: 20 16:08:50 -7.818331 2.079684 BFGS: 21 16:08:50 -8.122207 1.972037 BFGS: 22 16:08:50 -8.409957 1.864688 BFGS: 23 16:08:50 -8.681637 1.757804 BFGS: 24 16:08:50 -8.937330 1.651572 BFGS: 25 16:08:50 -9.176592 1.536219 BFGS: 26 16:08:50 -9.398193 1.418692 BFGS: 27 16:08:50 -9.602274 1.302644 BFGS: 28 16:08:50 -9.789073 1.188325 BFGS: 29 16:08:50 -9.958871 1.075997 BFGS: 30 16:08:50 -10.111986 0.965935 BFGS: 31 16:08:50 -10.248779 0.858423 BFGS: 32 16:08:50 -10.369655 0.753755 BFGS: 33 16:08:50 -10.475063 0.652231 BFGS: 34 16:08:50 -10.565496 0.554150 BFGS: 35 16:08:50 -10.641495 0.459812 BFGS: 36 16:08:50 -10.703642 0.369508 BFGS: 37 16:08:50 -10.752563 0.283519 BFGS: 38 16:08:50 -10.788926 0.202109 BFGS: 39 16:08:50 -10.813437 0.125517 BFGS: 40 16:08:51 -10.826833 0.053954 BFGS: 41 16:08:51 -10.830050 0.003432 BFGS: 42 16:08:51 -10.830063 0.000109 BFGS: 43 16:08:51 -10.830063 0.000000 BFGS: 44 16:08:51 -10.830063 0.000000 Minimization converged after 44 steps. Maximum force component: 7.10657745654535e-31 eV/Angstrom Maximum stress component: 1.4829208249569355e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.02060833e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.363293575952739, 2.8615141418109634e-33, -5.357050659249086e-32], [-6.395479632291281e-32, 5.363293575952739, 3.484825425778565e-18], [-1.4128318029743863e-32, 3.4848254257785395e-18, 5.363293575952739]]) forces = [[ 3.85628234e-32 2.91975663e-31 5.61915427e-31] [ 1.43233344e-31 -4.02155158e-31 4.95807730e-31] [-2.20358991e-32 6.33532099e-32 -6.58322485e-31] [ 1.65269243e-32 -4.40717982e-31 -6.41795561e-31] [-3.85628234e-31 2.25867966e-31 -5.86705813e-31] [ 1.37724369e-31 -1.43233344e-31 -6.50059023e-31] [ 2.20358991e-31 -2.42394890e-31 5.50897477e-31] [-2.03832067e-31 4.13173108e-31 7.10657746e-31] [ 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]] stress = [-1.48292082e-12 -1.48292082e-12 -1.48292082e-12 2.06712742e-28 1.07126602e-34 -5.47312937e-51] energy per atom = -0.9025052692919501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0