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 16:10:08 -34.346997 0.867839 BFGS: 1 16:10:08 -34.469767 0.718190 BFGS: 2 16:10:09 -34.682500 0.124425 BFGS: 3 16:10:09 -34.685356 0.101480 BFGS: 4 16:10:09 -34.694306 0.110387 BFGS: 5 16:10:10 -34.703442 0.097909 BFGS: 6 16:10:10 -34.708412 0.075927 BFGS: 7 16:10:10 -34.709513 0.079239 BFGS: 8 16:10:10 -34.709731 0.080460 BFGS: 9 16:10:10 -34.710049 0.080688 BFGS: 10 16:10:10 -34.710718 0.078325 BFGS: 11 16:10:10 -34.711753 0.070667 BFGS: 12 16:10:10 -34.712837 0.058174 BFGS: 13 16:10:11 -34.713594 0.046829 BFGS: 14 16:10:11 -34.714176 0.046568 BFGS: 15 16:10:11 -34.714967 0.045630 BFGS: 16 16:10:11 -34.716161 0.035223 BFGS: 17 16:10:11 -34.717296 0.030555 BFGS: 18 16:10:11 -34.717774 0.014397 BFGS: 19 16:10:12 -34.717850 0.009454 BFGS: 20 16:10:12 -34.717857 0.009252 BFGS: 21 16:10:12 -34.717861 0.009131 BFGS: 22 16:10:12 -34.717878 0.008800 BFGS: 23 16:10:12 -34.717914 0.008257 BFGS: 24 16:10:12 -34.718009 0.011165 BFGS: 25 16:10:12 -34.718216 0.017092 BFGS: 26 16:10:13 -34.718589 0.021012 BFGS: 27 16:10:13 -34.718998 0.017055 BFGS: 28 16:10:13 -34.719206 0.007105 BFGS: 29 16:10:13 -34.719246 0.001007 BFGS: 30 16:10:13 -34.719248 0.000032 BFGS: 31 16:10:13 -34.719248 0.000009 BFGS: 32 16:10:13 -34.719248 0.000001 BFGS: 33 16:10:14 -34.719248 0.000000 BFGS: 34 16:10:14 -34.719248 0.000000 BFGS: 35 16:10:14 -34.719248 0.000000 Minimization converged after 35 steps. Maximum force component: 8.492718418641012e-10 eV/Angstrom Maximum stress component: 2.2992944033723177e-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 1.88387870e-32 8.83116790e-01] [5.00000000e-01 5.00000000e-01 3.83116790e-01] [1.06593010e-33 5.00000000e-01 1.33116790e-01] [5.00000000e-01 0.00000000e+00 6.33116790e-01] [5.00000000e-01 0.00000000e+00 8.66883210e-01] [7.02146954e-33 5.00000000e-01 3.66883210e-01] [5.00000000e-01 5.00000000e-01 6.16883210e-01] [2.67827904e-32 1.55505934e-32 1.16883210e-01] [2.72068692e-01 7.27931308e-01 7.84492099e-17] [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 7.84492099e-17] [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([[5.637464848983186, 2.0269809249672197e-36, 3.0559109380909423e-40], [-2.760478157055976e-36, 5.637464848983187, 4.070303281651245e-20], [4.442506606778793e-38, 8.424630915529255e-20, 11.463093569215903]]) forces = [[ 6.94871191e-32 1.30174760e-30 1.67669270e-10] [-2.77948476e-31 7.11107086e-31 1.67669270e-10] [-4.16922715e-31 1.23226048e-30 1.67669270e-10] [ 1.38974238e-31 1.37123472e-30 1.67669270e-10] [-6.49800018e-49 -1.23226048e-30 -1.67669270e-10] [-6.49800018e-49 -1.23226048e-30 -1.67669270e-10] [-2.08461357e-31 -1.51020896e-30 -1.67669270e-10] [-2.08461357e-31 -1.02162765e-30 -1.67669270e-10] [ 8.49271842e-10 -8.49271842e-10 -6.13182354e-30] [-8.49271842e-10 8.49271842e-10 6.20247031e-30] [ 8.49271842e-10 8.49271842e-10 6.06117677e-30] [-8.49271842e-10 -8.49271842e-10 -6.23779369e-30] [ 8.49271842e-10 -8.49271842e-10 -6.13182354e-30] [-8.49271842e-10 8.49271842e-10 6.27311707e-30] [ 8.49271842e-10 8.49271842e-10 6.13182354e-30] [-8.49271842e-10 -8.49271842e-10 -6.27311707e-30] [ 7.75604128e-10 -6.94871191e-32 -8.83084606e-32] [-7.75604128e-10 3.47435596e-32 5.29850764e-32] [-3.79787424e-46 7.75604128e-10 5.74122917e-30] [ 3.79787424e-46 -7.75604128e-10 -5.70590579e-30] [ 7.75604128e-10 2.78872133e-46 -7.06467685e-32] [-7.75604128e-10 -2.78872133e-46 7.06467685e-32] [ 1.73717798e-32 7.75604128e-10 5.63525902e-30] [-1.04230679e-31 -7.75604128e-10 -5.74122917e-30]] stress = [-2.29929440e-11 -2.29929440e-11 -9.86168626e-12 -6.04833058e-29 -6.89116436e-50 -1.01460589e-63] energy per atom = -1.4466353365001028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0