element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_194_gh_h Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.216', '0.57073568', '0.76263657', '0.55845469'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.23736343 0.47472686 0.25 ] [0.44154531 0.88309062 0.25 ]] spacegroup = 194 cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]] ========================================= Step Time Energy fmax BFGS: 0 17:11:38 -117.355632 2.393522 BFGS: 1 17:11:38 -117.843294 1.452071 BFGS: 2 17:11:38 -118.121424 1.082472 BFGS: 3 17:11:39 -118.165926 0.995546 BFGS: 4 17:11:39 -118.234328 0.847325 BFGS: 5 17:11:39 -118.298936 0.721447 BFGS: 6 17:11:39 -118.363008 0.633301 BFGS: 7 17:11:39 -118.424470 0.558341 BFGS: 8 17:11:39 -118.480616 0.494300 BFGS: 9 17:11:39 -118.529025 0.416864 BFGS: 10 17:11:39 -118.567813 0.322829 BFGS: 11 17:11:39 -118.595606 0.216500 BFGS: 12 17:11:39 -118.611377 0.099608 BFGS: 13 17:11:39 -118.614746 0.021560 BFGS: 14 17:11:39 -118.614770 0.020561 BFGS: 15 17:11:39 -118.614803 0.016241 BFGS: 16 17:11:39 -118.614823 0.014045 BFGS: 17 17:11:40 -118.614909 0.018284 BFGS: 18 17:11:40 -118.615059 0.025958 BFGS: 19 17:11:40 -118.615325 0.029352 BFGS: 20 17:11:40 -118.615564 0.020402 BFGS: 21 17:11:40 -118.615660 0.006484 BFGS: 22 17:11:40 -118.615673 0.000831 BFGS: 23 17:11:40 -118.615673 0.000042 BFGS: 24 17:11:40 -118.615673 0.000007 BFGS: 25 17:11:40 -118.615673 0.000000 BFGS: 26 17:11:40 -118.615673 0.000000 BFGS: 27 17:11:40 -118.615673 0.000000 BFGS: 28 17:11:40 -118.615673 0.000000 Minimization converged after 28 steps. Maximum force component: 2.657760252536374e-09 eV/Angstrom Maximum stress component: 1.8708632760779285e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 1.20688343e-55] [9.42929650e-17 5.00000000e-01 4.82753371e-54] [5.00000000e-01 5.00000000e-01 4.82753371e-54] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [9.42929650e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.44884337e-01 4.89768673e-01 2.50000000e-01] [5.10231327e-01 7.55115663e-01 2.50000000e-01] [2.44884337e-01 7.55115663e-01 2.50000000e-01] [7.55115663e-01 5.10231327e-01 7.50000000e-01] [4.89768673e-01 2.44884337e-01 7.50000000e-01] [7.55115663e-01 2.44884337e-01 7.50000000e-01] [4.42985506e-01 8.85971013e-01 2.50000000e-01] [1.14028987e-01 5.57014494e-01 2.50000000e-01] [4.42985506e-01 5.57014494e-01 2.50000000e-01] [5.57014494e-01 1.14028987e-01 7.50000000e-01] [8.85971013e-01 4.42985506e-01 7.50000000e-01] [5.57014494e-01 4.42985506e-01 7.50000000e-01]] cellpar = Cell([[9.419349783055498, -5.583279256709017e-19, -9.342440765875836e-39], [-4.709674891527749, 8.157396199257501, -6.324190020679138e-38], [5.853869679162766e-37, 2.5174840575353736e-36, 5.406739644949513]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.61836341e-25 -5.90127439e-10 1.11072019e-32] [ 5.11065354e-10 2.95063720e-10 -5.55360095e-33] [-5.11065354e-10 2.95063720e-10 -1.11072019e-32] [ 1.71008674e-25 5.90127439e-10 -1.11072019e-32] [-5.11065354e-10 -2.95063720e-10 5.55360095e-33] [ 5.11065354e-10 -2.95063720e-10 1.11072019e-32] [-2.74441396e-25 -2.65776025e-09 1.55500827e-31] [ 2.30168790e-09 1.32888013e-09 -5.38699292e-31] [-2.30168790e-09 1.32888013e-09 2.77680048e-33] [ 2.74441396e-25 2.65776025e-09 -2.21267655e-47] [-2.30168790e-09 -1.32888013e-09 1.33462773e-47] [ 2.30168790e-09 -1.32888013e-09 3.55430461e-31]] stress = [ 1.09546333e-11 1.09546333e-11 -1.87086328e-11 -1.07160767e-47 1.29081144e-33 5.87661245e-28] energy per atom = -6.58975961764327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0