element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 15:47:57 -159.590002 0.637710 BFGS: 1 15:47:58 -159.645078 0.413098 BFGS: 2 15:47:58 -159.679402 0.440364 BFGS: 3 15:47:58 -159.712665 0.426571 BFGS: 4 15:47:58 -159.751282 0.376637 BFGS: 5 15:47:58 -159.777589 0.285098 BFGS: 6 15:47:58 -159.797655 0.218148 BFGS: 7 15:47:58 -159.814941 0.221666 BFGS: 8 15:47:58 -159.824282 0.152040 BFGS: 9 15:47:58 -159.827968 0.099153 BFGS: 10 15:47:58 -159.830322 0.098712 BFGS: 11 15:47:58 -159.834579 0.166634 BFGS: 12 15:47:59 -159.842694 0.269385 BFGS: 13 15:47:59 -159.854337 0.306055 BFGS: 14 15:47:59 -159.864650 0.225748 BFGS: 15 15:47:59 -159.869600 0.067859 BFGS: 16 15:47:59 -159.870384 0.047794 BFGS: 17 15:47:59 -159.870927 0.044736 BFGS: 18 15:47:59 -159.871826 0.073997 BFGS: 19 15:47:59 -159.873965 0.120247 BFGS: 20 15:47:59 -159.877798 0.151969 BFGS: 21 15:47:59 -159.882966 0.129226 BFGS: 22 15:47:59 -159.886719 0.067247 BFGS: 23 15:47:59 -159.887976 0.058622 BFGS: 24 15:47:59 -159.888509 0.054224 BFGS: 25 15:47:59 -159.888957 0.050980 BFGS: 26 15:47:59 -159.889258 0.051322 BFGS: 27 15:47:59 -159.889514 0.061007 BFGS: 28 15:47:59 -159.889881 0.070300 BFGS: 29 15:47:59 -159.890694 0.081425 BFGS: 30 15:47:59 -159.892482 0.110808 BFGS: 31 15:47:59 -159.894790 0.129906 BFGS: 32 15:47:59 -159.897151 0.126194 BFGS: 33 15:47:59 -159.899392 0.105088 BFGS: 34 15:47:59 -159.901209 0.068670 BFGS: 35 15:47:59 -159.902157 0.017850 BFGS: 36 15:47:59 -159.902218 0.014756 BFGS: 37 15:47:59 -159.902250 0.012989 BFGS: 38 15:47:59 -159.902258 0.012712 BFGS: 39 15:47:59 -159.902278 0.012320 BFGS: 40 15:47:59 -159.902311 0.011831 BFGS: 41 15:47:59 -159.902399 0.010740 BFGS: 42 15:47:59 -159.902602 0.013963 BFGS: 43 15:47:59 -159.902933 0.018913 BFGS: 44 15:47:59 -159.903230 0.015087 BFGS: 45 15:47:59 -159.903360 0.006084 BFGS: 46 15:47:59 -159.903387 0.005730 BFGS: 47 15:47:59 -159.903389 0.006004 BFGS: 48 15:48:00 -159.903390 0.006059 BFGS: 49 15:48:00 -159.903395 0.006075 BFGS: 50 15:48:00 -159.903405 0.005848 BFGS: 51 15:48:00 -159.903425 0.004952 BFGS: 52 15:48:00 -159.903456 0.004373 BFGS: 53 15:48:00 -159.903480 0.002929 BFGS: 54 15:48:00 -159.903489 0.000877 BFGS: 55 15:48:00 -159.903490 0.000098 BFGS: 56 15:48:00 -159.903490 0.000024 BFGS: 57 15:48:00 -159.903490 0.000010 BFGS: 58 15:48:00 -159.903490 0.000003 BFGS: 59 15:48:00 -159.903490 0.000000 BFGS: 60 15:48:00 -159.903490 0.000000 BFGS: 61 15:48:00 -159.903490 0.000000 BFGS: 62 15:48:00 -159.903490 0.000000 Minimization converged after 62 steps. Maximum force component: 2.0818990303407567e-09 eV/Angstrom Maximum stress component: 5.783151739011231e-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 = [[1.15842138e-32 0.00000000e+00 5.45322349e-32] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.19064461e-01 2.50000000e-01] [5.00000000e-01 3.19064461e-01 2.50000000e-01] [1.00000000e+00 1.80935539e-01 7.50000000e-01] [5.00000000e-01 6.80935539e-01 7.50000000e-01] [2.50138978e-01 6.59551216e-01 2.04965089e-01] [7.49861022e-01 6.59551216e-01 2.95034911e-01] [7.50138978e-01 1.59551216e-01 2.04965089e-01] [2.49861022e-01 1.59551216e-01 2.95034911e-01] [7.49861022e-01 3.40448784e-01 7.95034911e-01] [2.50138978e-01 3.40448784e-01 7.04965089e-01] [2.49861022e-01 8.40448784e-01 7.95034911e-01] [7.50138978e-01 8.40448784e-01 7.04965089e-01] [1.25191987e-01 9.05972113e-02 6.87787980e-01] [8.74808013e-01 9.05972113e-02 8.12212020e-01] [6.25191987e-01 5.90597211e-01 6.87787980e-01] [3.74808013e-01 5.90597211e-01 8.12212020e-01] [8.74808013e-01 9.09402789e-01 3.12212020e-01] [1.25191987e-01 9.09402789e-01 1.87787980e-01] [3.74808013e-01 4.09402789e-01 3.12212020e-01] [6.25191987e-01 4.09402789e-01 1.87787980e-01]] cellpar = Cell([[9.08327803132088, 1.5661301667286839e-18, 0.06879648934985166], [8.280984686850316e-19, 5.030349740648221, 1.0620752739621884e-18], [-5.632677071842806, 5.891670208165004e-19, 8.353544690852567]]) forces = [[-4.22822942e-30 9.92061562e-31 4.93555476e-30] [ 3.26627254e-49 1.98412312e-30 4.18914831e-49] [-2.15169317e-31 9.30057715e-31 1.65423006e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.16812588e-29 7.09587319e-11 1.49817644e-29] [ 1.16812588e-29 7.09587319e-11 1.49817644e-29] [-1.12334186e-29 -7.09587319e-11 -1.49783725e-29] [-1.16812588e-29 -7.09587319e-11 -1.49817644e-29] [-2.53845256e-10 3.90137685e-10 -3.97695285e-10] [ 2.53845256e-10 3.90137685e-10 3.97695285e-10] [-2.53845256e-10 3.90137685e-10 -3.97695285e-10] [ 2.53845256e-10 3.90137685e-10 3.97695285e-10] [ 2.53845256e-10 -3.90137685e-10 3.97695285e-10] [-2.53845256e-10 -3.90137685e-10 -3.97695285e-10] [ 2.53845256e-10 -3.90137685e-10 3.97695285e-10] [-2.53845256e-10 -3.90137685e-10 -3.97695285e-10] [-1.08286801e-09 -2.60383650e-10 -2.08189903e-09] [ 1.08286801e-09 -2.60383650e-10 2.08189903e-09] [-1.08286801e-09 -2.60383650e-10 -2.08189903e-09] [ 1.08286801e-09 -2.60383650e-10 2.08189903e-09] [ 1.08286801e-09 2.60383650e-10 2.08189903e-09] [-1.08286801e-09 2.60383650e-10 -2.08189903e-09] [ 1.08286801e-09 2.60383650e-10 2.08189903e-09] [-1.08286801e-09 2.60383650e-10 -2.08189903e-09]] stress = [ 4.25545804e-12 5.78315174e-11 1.71804056e-12 5.91928472e-30 -3.01190920e-11 7.01987789e-31] energy per atom = -6.662645417076952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.