element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] 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 = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 21:51:23 -337.690994 3.5430 BFGS: 1 21:51:24 -340.783766 2.6140 BFGS: 2 21:51:24 -342.858982 1.4582 BFGS: 3 21:51:24 -344.020768 1.0349 BFGS: 4 21:51:24 -344.276376 1.0091 BFGS: 5 21:51:24 -344.349829 0.9919 BFGS: 6 21:51:24 -344.475775 0.9273 BFGS: 7 21:51:24 -344.592773 0.8664 BFGS: 8 21:51:24 -344.702038 0.8073 BFGS: 9 21:51:24 -344.801005 0.7508 BFGS: 10 21:51:24 -344.887485 0.6968 BFGS: 11 21:51:24 -344.960924 0.6457 BFGS: 12 21:51:24 -345.022401 0.5976 BFGS: 13 21:51:24 -345.074205 0.5527 BFGS: 14 21:51:24 -345.119226 0.5111 BFGS: 15 21:51:24 -345.160309 0.4728 BFGS: 16 21:51:24 -345.199753 0.4375 BFGS: 17 21:51:24 -345.239104 0.4050 BFGS: 18 21:51:24 -345.279226 0.3749 BFGS: 19 21:51:24 -345.320488 0.3468 BFGS: 20 21:51:24 -345.362955 0.3206 BFGS: 21 21:51:24 -345.406511 0.3259 BFGS: 22 21:51:24 -345.450938 0.3310 BFGS: 23 21:51:24 -345.495955 0.3326 BFGS: 24 21:51:24 -345.541252 0.3310 BFGS: 25 21:51:24 -345.586499 0.3266 BFGS: 26 21:51:24 -345.631358 0.3197 BFGS: 27 21:51:24 -345.675493 0.3104 BFGS: 28 21:51:24 -345.718571 0.2991 BFGS: 29 21:51:24 -345.760270 0.2860 BFGS: 30 21:51:24 -345.800276 0.2712 BFGS: 31 21:51:24 -345.838291 0.2549 BFGS: 32 21:51:24 -345.874022 0.2373 BFGS: 33 21:51:24 -345.907190 0.2186 BFGS: 34 21:51:24 -345.937517 0.1989 BFGS: 35 21:51:24 -345.964728 0.1784 BFGS: 36 21:51:24 -345.988545 0.1574 BFGS: 37 21:51:24 -346.008673 0.1363 BFGS: 38 21:51:24 -346.024798 0.1158 BFGS: 39 21:51:24 -346.036582 0.0992 BFGS: 40 21:51:24 -346.043025 0.0919 BFGS: 41 21:51:24 -346.046941 0.0849 BFGS: 42 21:51:24 -346.053336 0.0702 BFGS: 43 21:51:24 -346.055258 0.0656 BFGS: 44 21:51:24 -346.055784 0.0666 BFGS: 45 21:51:24 -346.056036 0.0688 BFGS: 46 21:51:24 -346.056450 0.0732 BFGS: 47 21:51:24 -346.056913 0.0781 BFGS: 48 21:51:24 -346.057449 0.0821 BFGS: 49 21:51:24 -346.058189 0.0846 BFGS: 50 21:51:24 -346.059703 0.0860 BFGS: 51 21:51:24 -346.062309 0.0850 BFGS: 52 21:51:24 -346.065027 0.0827 BFGS: 53 21:51:24 -346.067903 0.0799 BFGS: 54 21:51:24 -346.070885 0.0768 BFGS: 55 21:51:24 -346.073923 0.0735 BFGS: 56 21:51:24 -346.076968 0.0701 BFGS: 57 21:51:24 -346.079982 0.0666 BFGS: 58 21:51:24 -346.082929 0.0630 BFGS: 59 21:51:24 -346.085779 0.0593 BFGS: 60 21:51:24 -346.088508 0.0556 BFGS: 61 21:51:24 -346.091099 0.0519 BFGS: 62 21:51:24 -346.093535 0.0481 BFGS: 63 21:51:24 -346.095808 0.0443 BFGS: 64 21:51:24 -346.097908 0.0406 BFGS: 65 21:51:24 -346.099830 0.0368 BFGS: 66 21:51:24 -346.101569 0.0330 BFGS: 67 21:51:24 -346.103125 0.0292 BFGS: 68 21:51:24 -346.104493 0.0254 BFGS: 69 21:51:24 -346.105674 0.0217 BFGS: 70 21:51:24 -346.106666 0.0179 BFGS: 71 21:51:24 -346.107470 0.0141 BFGS: 72 21:51:24 -346.108086 0.0104 BFGS: 73 21:51:24 -346.108513 0.0067 BFGS: 74 21:51:24 -346.108753 0.0029 BFGS: 75 21:51:24 -346.108811 0.0001 BFGS: 76 21:51:24 -346.108811 0.0001 BFGS: 77 21:51:24 -346.108811 0.0000 BFGS: 78 21:51:24 -346.108811 0.0000 BFGS: 79 21:51:25 -346.108811 0.0000 BFGS: 80 21:51:25 -346.108811 0.0000 BFGS: 81 21:51:25 -346.108811 0.0000 BFGS: 82 21:51:25 -346.108811 0.0000 BFGS: 83 21:51:25 -346.108811 0.0000 Minimization converged after 83 steps. Maximum force component: 7.654359457384266e-09 eV/Angstrom Maximum stress component: 3.113479742548433e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [3.05222843e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 1.56144090e-32] [3.05222843e-16 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33997963e-01 1.79493299e-01 3.83321166e-01] [8.20506701e-01 6.54504664e-01 3.83321166e-01] [3.45495336e-01 1.66002037e-01 3.83321166e-01] [5.00664629e-01 5.12826632e-01 7.16654499e-01] [4.87173368e-01 9.87837997e-01 7.16654499e-01] [1.21620031e-02 4.99335371e-01 7.16654499e-01] [1.67331296e-01 8.46159966e-01 4.99878325e-02] [1.53840034e-01 3.21171330e-01 4.99878325e-02] [6.78828670e-01 8.32668704e-01 4.99878325e-02] [1.66002037e-01 8.20506701e-01 6.16678834e-01] [1.79493299e-01 3.45495336e-01 6.16678834e-01] [6.54504664e-01 8.33997963e-01 6.16678834e-01] [8.32668704e-01 1.53840034e-01 9.50012167e-01] [8.46159966e-01 6.78828670e-01 9.50012167e-01] [3.21171330e-01 1.67331296e-01 9.50012167e-01] [4.99335371e-01 4.87173368e-01 2.83345501e-01] [5.12826632e-01 1.21620031e-02 2.83345501e-01] [9.87837997e-01 5.00664629e-01 2.83345501e-01] [9.73312236e-03 3.73613880e-01 3.84822162e-01] [6.26386120e-01 6.36119242e-01 3.84822162e-01] [3.63880758e-01 9.90266878e-01 3.84822162e-01] [6.76399789e-01 7.06947213e-01 7.18155496e-01] [2.93052787e-01 9.69452576e-01 7.18155496e-01] [3.05474244e-02 3.23600211e-01 7.18155496e-01] [3.43066456e-01 4.02805467e-02 5.14888290e-02] [9.59719453e-01 3.02785909e-01 5.14888290e-02] [6.97214091e-01 6.56933544e-01 5.14888290e-02] [9.90266878e-01 6.26386120e-01 6.15177838e-01] [3.73613880e-01 3.63880758e-01 6.15177838e-01] [6.36119242e-01 9.73312236e-03 6.15177838e-01] [6.56933544e-01 9.59719453e-01 9.48511171e-01] [4.02805467e-02 6.97214091e-01 9.48511171e-01] [3.02785909e-01 3.43066456e-01 9.48511171e-01] [3.23600211e-01 2.93052787e-01 2.81844504e-01] [7.06947213e-01 3.05474244e-02 2.81844504e-01] [9.69452576e-01 6.76399789e-01 2.81844504e-01]] cellpar = Cell([[8.729802892900738, -4.782470285409026e-13, -7.039178569026464e-18], [-4.364901446449953, 7.56023107528316, -3.7509313510607745e-17], [-8.34410019822593e-18, 8.634875529601409e-16, 10.706182943731118]]) forces = [[ 1.43470838e-31 -2.48498780e-31 1.81816920e-30] [ 3.34765288e-31 -5.79830488e-31 -2.81522972e-30] [-1.91294450e-31 -3.31331707e-31 1.95236465e-48] [-5.26059738e-31 2.48498780e-31 2.81522972e-30] [ 3.82588901e-31 -6.62663414e-31 2.81522972e-30] [-1.05211948e-30 5.76763737e-44 4.69204954e-31] [ 1.91294450e-31 -3.31331707e-31 1.87681982e-30] [ 3.82588901e-31 -6.62663414e-31 -2.81522972e-30] [-7.65177801e-31 4.19189315e-44 6.16992531e-49] [-2.86941676e-30 -3.31331707e-31 4.11183851e-48] [ 1.53035560e-30 -2.65065366e-30 9.38409908e-31] [-3.82588901e-30 1.32532683e-30 9.38409908e-31] [ 1.33906115e-30 3.31331707e-31 -2.34602477e-30] [ 2.29553340e-30 -3.97598049e-30 -1.64221734e-30] [ 1.53035560e-30 1.32532683e-30 -1.64221734e-30] [-2.86941676e-30 -3.31331707e-31 4.11183851e-48] [ 1.53035560e-30 -2.65065366e-30 9.38409908e-31] [-3.82588901e-30 1.32532683e-30 9.38409908e-31] [-2.88450807e-09 -4.40416212e-09 5.43934555e-09] [ 5.25637031e-09 -2.95976208e-10 5.43934555e-09] [-2.37186224e-09 4.70013833e-09 5.43934555e-09] [-2.88450807e-09 -4.40416212e-09 5.43934555e-09] [ 5.25637031e-09 -2.95976208e-10 5.43934555e-09] [-2.37186224e-09 4.70013833e-09 5.43934555e-09] [-2.88450807e-09 -4.40416212e-09 5.43934555e-09] [ 5.25637031e-09 -2.95976208e-10 5.43934555e-09] [-2.37186224e-09 4.70013833e-09 5.43934555e-09] [ 2.88450807e-09 4.40416212e-09 -5.43934555e-09] [-5.25637031e-09 2.95976208e-10 -5.43934555e-09] [ 2.37186224e-09 -4.70013833e-09 -5.43934555e-09] [ 2.88450807e-09 4.40416212e-09 -5.43934555e-09] [-5.25637031e-09 2.95976208e-10 -5.43934555e-09] [ 2.37186224e-09 -4.70013833e-09 -5.43934555e-09] [ 2.88450807e-09 4.40416212e-09 -5.43934555e-09] [-5.25637031e-09 2.95976208e-10 -5.43934555e-09] [ 2.37186224e-09 -4.70013833e-09 -5.43934555e-09] [-4.84382361e-09 6.04191012e-09 4.04837421e-09] [-2.81053585e-09 -7.21582936e-09 4.04837421e-09] [ 7.65435946e-09 1.17391924e-09 4.04837421e-09] [-4.84382361e-09 6.04191012e-09 4.04837421e-09] [-2.81053585e-09 -7.21582936e-09 4.04837421e-09] [ 7.65435946e-09 1.17391924e-09 4.04837421e-09] [-4.84382361e-09 6.04191012e-09 4.04837421e-09] [-2.81053585e-09 -7.21582936e-09 4.04837421e-09] [ 7.65435946e-09 1.17391924e-09 4.04837421e-09] [ 4.84382361e-09 -6.04191012e-09 -4.04837421e-09] [ 2.81053585e-09 7.21582936e-09 -4.04837421e-09] [-7.65435946e-09 -1.17391924e-09 -4.04837421e-09] [ 4.84382361e-09 -6.04191012e-09 -4.04837421e-09] [ 2.81053585e-09 7.21582936e-09 -4.04837421e-09] [-7.65435946e-09 -1.17391924e-09 -4.04837421e-09] [ 4.84382361e-09 -6.04191012e-09 -4.04837421e-09] [ 2.81053585e-09 7.21582936e-09 -4.04837421e-09] [-7.65435946e-09 -1.17391924e-09 -4.04837421e-09]] stress = [-3.11347974e-10 -3.11347974e-10 -1.55078352e-10 -6.04541359e-27 -1.08691301e-26 -4.16558737e-26] energy per atom = -6.409422421264777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0