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 10:35:43 -159.590002 0.637710 BFGS: 1 10:35:43 -159.645078 0.413098 BFGS: 2 10:35:44 -159.679402 0.440364 BFGS: 3 10:35:44 -159.712665 0.426571 BFGS: 4 10:35:44 -159.751282 0.376637 BFGS: 5 10:35:44 -159.777589 0.285098 BFGS: 6 10:35:44 -159.797655 0.218148 BFGS: 7 10:35:44 -159.814941 0.221666 BFGS: 8 10:35:44 -159.824282 0.152040 BFGS: 9 10:35:44 -159.827968 0.099153 BFGS: 10 10:35:44 -159.830322 0.098712 BFGS: 11 10:35:45 -159.834579 0.166634 BFGS: 12 10:35:45 -159.842694 0.269385 BFGS: 13 10:35:45 -159.854337 0.306055 BFGS: 14 10:35:45 -159.864650 0.225748 BFGS: 15 10:35:45 -159.869600 0.067859 BFGS: 16 10:35:45 -159.870384 0.047794 BFGS: 17 10:35:45 -159.870927 0.044736 BFGS: 18 10:35:45 -159.871826 0.073997 BFGS: 19 10:35:46 -159.873965 0.120247 BFGS: 20 10:35:46 -159.877798 0.151969 BFGS: 21 10:35:46 -159.882966 0.129226 BFGS: 22 10:35:46 -159.886719 0.067247 BFGS: 23 10:35:46 -159.887976 0.058622 BFGS: 24 10:35:46 -159.888509 0.054224 BFGS: 25 10:35:46 -159.888957 0.050980 BFGS: 26 10:35:46 -159.889258 0.051322 BFGS: 27 10:35:47 -159.889514 0.061007 BFGS: 28 10:35:47 -159.889881 0.070300 BFGS: 29 10:35:47 -159.890694 0.081425 BFGS: 30 10:35:47 -159.892482 0.110808 BFGS: 31 10:35:47 -159.894790 0.129906 BFGS: 32 10:35:47 -159.897151 0.126194 BFGS: 33 10:35:47 -159.899392 0.105088 BFGS: 34 10:35:47 -159.901209 0.068670 BFGS: 35 10:35:48 -159.902157 0.017850 BFGS: 36 10:35:48 -159.902218 0.014756 BFGS: 37 10:35:48 -159.902250 0.012989 BFGS: 38 10:35:48 -159.902258 0.012712 BFGS: 39 10:35:48 -159.902278 0.012320 BFGS: 40 10:35:48 -159.902311 0.011831 BFGS: 41 10:35:48 -159.902399 0.010740 BFGS: 42 10:35:48 -159.902602 0.013963 BFGS: 43 10:35:49 -159.902933 0.018913 BFGS: 44 10:35:49 -159.903230 0.015087 BFGS: 45 10:35:49 -159.903360 0.006084 BFGS: 46 10:35:49 -159.903387 0.005730 BFGS: 47 10:35:49 -159.903389 0.006004 BFGS: 48 10:35:49 -159.903390 0.006059 BFGS: 49 10:35:49 -159.903395 0.006075 BFGS: 50 10:35:49 -159.903405 0.005848 BFGS: 51 10:35:50 -159.903425 0.004952 BFGS: 52 10:35:50 -159.903456 0.004373 BFGS: 53 10:35:50 -159.903480 0.002929 BFGS: 54 10:35:50 -159.903489 0.000877 BFGS: 55 10:35:50 -159.903490 0.000098 BFGS: 56 10:35:50 -159.903490 0.000024 BFGS: 57 10:35:50 -159.903490 0.000010 BFGS: 58 10:35:50 -159.903490 0.000003 BFGS: 59 10:35:51 -159.903490 0.000000 BFGS: 60 10:35:51 -159.903490 0.000000 BFGS: 61 10:35:51 -159.903490 0.000000 BFGS: 62 10:35:51 -159.903490 0.000000 Minimization converged after 62 steps. Maximum force component: 2.0818757256318983e-09 eV/Angstrom Maximum stress component: 5.783120484688733e-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 0.00000000e+00 6.69359456e-33] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.65286406e-18] [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([[9.083278031320864, 1.110765771885714e-18, 0.06879648935030552], [6.789749317583603e-19, 5.030349740648225, 4.207972187277135e-18], [-5.632677071843226, 6.263709705707752e-18, 8.353544690852289]]) forces = [[ 4.01306010e-30 4.96030781e-31 -3.28132470e-30] [-4.44339873e-30 4.94119571e-48 6.58978483e-30] [-1.79136073e-30 -4.96030781e-31 -1.35677152e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.99230753e-30 7.09389145e-11 5.93144600e-29] [ 7.79930404e-30 7.09389145e-11 5.96386198e-29] [-1.31577505e-29 -7.09389145e-11 -5.93687308e-29] [-1.02198931e-29 -7.09389145e-11 -5.95534621e-29] [-2.53832011e-10 3.90119357e-10 -3.97689857e-10] [ 2.53832011e-10 3.90119357e-10 3.97689857e-10] [-2.53832011e-10 3.90119357e-10 -3.97689857e-10] [ 2.53832011e-10 3.90119357e-10 3.97689857e-10] [ 2.53832011e-10 -3.90119357e-10 3.97689857e-10] [-2.53832011e-10 -3.90119357e-10 -3.97689857e-10] [ 2.53832011e-10 -3.90119357e-10 3.97689857e-10] [-2.53832011e-10 -3.90119357e-10 -3.97689857e-10] [-1.08283663e-09 -2.60402789e-10 -2.08187573e-09] [ 1.08283663e-09 -2.60402789e-10 2.08187573e-09] [-1.08283663e-09 -2.60402789e-10 -2.08187573e-09] [ 1.08283663e-09 -2.60402789e-10 2.08187573e-09] [ 1.08283663e-09 2.60402789e-10 2.08187573e-09] [-1.08283663e-09 2.60402789e-10 -2.08187573e-09] [ 1.08283663e-09 2.60402789e-10 2.08187573e-09] [-1.08283663e-09 2.60402789e-10 -2.08187573e-09]] stress = [ 4.25384670e-12 5.78312048e-11 1.71679328e-12 4.85329089e-30 -3.01190049e-11 5.75783265e-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.