element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 13:54:29 -34.346997 0.867839 BFGS: 1 13:54:29 -34.469767 0.718190 BFGS: 2 13:54:29 -34.682500 0.124425 BFGS: 3 13:54:29 -34.685356 0.101480 BFGS: 4 13:54:29 -34.694306 0.110387 BFGS: 5 13:54:29 -34.703442 0.097909 BFGS: 6 13:54:29 -34.708412 0.075927 BFGS: 7 13:54:30 -34.709513 0.079239 BFGS: 8 13:54:30 -34.709731 0.080460 BFGS: 9 13:54:30 -34.710049 0.080688 BFGS: 10 13:54:30 -34.710718 0.078325 BFGS: 11 13:54:30 -34.711753 0.070667 BFGS: 12 13:54:30 -34.712837 0.058174 BFGS: 13 13:54:30 -34.713594 0.046829 BFGS: 14 13:54:30 -34.714176 0.046568 BFGS: 15 13:54:30 -34.714967 0.045630 BFGS: 16 13:54:30 -34.716161 0.035223 BFGS: 17 13:54:30 -34.717296 0.030555 BFGS: 18 13:54:30 -34.717774 0.014397 BFGS: 19 13:54:30 -34.717850 0.009454 BFGS: 20 13:54:30 -34.717857 0.009252 BFGS: 21 13:54:31 -34.717861 0.009131 BFGS: 22 13:54:31 -34.717878 0.008800 BFGS: 23 13:54:31 -34.717914 0.008257 BFGS: 24 13:54:31 -34.718009 0.011165 BFGS: 25 13:54:31 -34.718216 0.017092 BFGS: 26 13:54:31 -34.718589 0.021012 BFGS: 27 13:54:31 -34.718998 0.017055 BFGS: 28 13:54:31 -34.719206 0.007105 BFGS: 29 13:54:31 -34.719246 0.001007 BFGS: 30 13:54:31 -34.719248 0.000032 BFGS: 31 13:54:31 -34.719248 0.000009 BFGS: 32 13:54:31 -34.719248 0.000001 BFGS: 33 13:54:31 -34.719248 0.000000 BFGS: 34 13:54:31 -34.719248 0.000000 BFGS: 35 13:54:31 -34.719248 0.000000 Minimization converged after 35 steps. Maximum force component: 8.492711557809662e-10 eV/Angstrom Maximum stress component: 2.2992798726133776e-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 = [[6.06142876e-33 0.00000000e+00 8.83116790e-01] [5.00000000e-01 5.00000000e-01 3.83116790e-01] [5.49815461e-33 5.00000000e-01 1.33116790e-01] [5.00000000e-01 3.55295722e-33 6.33116790e-01] [5.00000000e-01 1.31186113e-32 8.66883210e-01] [3.26011001e-33 5.00000000e-01 3.66883210e-01] [5.00000000e-01 5.00000000e-01 6.16883210e-01] [1.82496951e-33 6.25183818e-33 1.16883210e-01] [2.72068692e-01 7.27931308e-01 1.56898420e-16] [2.27931308e-01 7.72068692e-01 5.00000000e-01] [2.72068692e-01 7.72068692e-01 2.50000000e-01] [2.27931308e-01 7.27931308e-01 7.50000000e-01] [7.72068692e-01 2.27931308e-01 5.00000000e-01] [7.27931308e-01 2.72068692e-01 1.56898420e-16] [7.72068692e-01 2.72068692e-01 7.50000000e-01] [7.27931308e-01 2.27931308e-01 2.50000000e-01] [8.56135505e-01 2.50000000e-01 1.25000000e-01] [6.43864495e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.56135505e-01 3.75000000e-01] [7.50000000e-01 1.43864495e-01 8.75000000e-01] [3.56135505e-01 7.50000000e-01 6.25000000e-01] [1.43864495e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.56135505e-01 8.75000000e-01] [2.50000000e-01 6.43864495e-01 3.75000000e-01]] cellpar = Cell([[5.637464848983188, 1.849801340979984e-37, -8.582371447993401e-36], [2.736906583223846e-37, 5.637464848983187, 7.37446671281595e-18], [-6.323651738968427e-53, 1.4817698518627138e-17, 11.463093569215907]]) forces = [[-5.64582843e-32 2.16666896e-28 1.67669050e-10] [-1.38974238e-31 2.16666896e-28 1.67669050e-10] [-1.38974238e-31 2.16736383e-28 1.67669050e-10] [ 2.77948476e-31 2.16736383e-28 1.67669050e-10] [-2.77948476e-31 -2.16736383e-28 -1.67669050e-10] [ 9.24938114e-64 -2.17014332e-28 -1.67669050e-10] [ 9.24951608e-64 -2.16736383e-28 -1.67669050e-10] [-1.04230679e-31 -2.16805870e-28 -1.67669050e-10] [ 8.49271156e-10 -8.49271156e-10 -1.11087586e-27] [-8.49271156e-10 8.49271156e-10 1.11094650e-27] [ 8.49271156e-10 8.49271156e-10 1.11094650e-27] [-8.49271156e-10 -8.49271156e-10 -1.11089793e-27] [ 8.49271156e-10 -8.49271156e-10 -1.11137039e-27] [-8.49271156e-10 8.49271156e-10 1.11094650e-27] [ 8.49271156e-10 8.49271156e-10 1.11066392e-27] [-8.49271156e-10 -8.49271156e-10 -1.11122909e-27] [ 7.75606734e-10 2.08461357e-31 -5.65174148e-31] [-7.75606734e-10 3.47435596e-32 1.41293537e-31] [-2.77948476e-31 7.75606734e-10 1.01479672e-27] [ 2.77948476e-31 -7.75606734e-10 -1.01465543e-27] [ 7.75606734e-10 2.50844241e-47 -2.82587074e-31] [-7.75606734e-10 -2.54497086e-47 1.18076924e-45] [-5.21153393e-32 7.75606734e-10 1.01444349e-27] [ 9.98877337e-32 -7.75606734e-10 -1.01479672e-27]] stress = [-2.29927987e-11 -2.29927987e-11 -9.86138212e-12 -7.73691880e-27 -2.86105386e-34 -2.24468955e-49] energy per atom = -1.4466353365001023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0