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 14:38:45 -337.690994 3.543006 BFGS: 1 14:38:45 -340.783766 2.614041 BFGS: 2 14:38:45 -342.858982 1.458153 BFGS: 3 14:38:45 -344.020768 1.034872 BFGS: 4 14:38:45 -344.276376 1.009109 BFGS: 5 14:38:45 -344.349829 0.991935 BFGS: 6 14:38:45 -344.475775 0.927308 BFGS: 7 14:38:46 -344.592773 0.866355 BFGS: 8 14:38:46 -344.702038 0.807325 BFGS: 9 14:38:46 -344.801005 0.750796 BFGS: 10 14:38:46 -344.887485 0.696838 BFGS: 11 14:38:46 -344.960924 0.645686 BFGS: 12 14:38:46 -345.022401 0.597572 BFGS: 13 14:38:46 -345.074205 0.552684 BFGS: 14 14:38:46 -345.119226 0.511109 BFGS: 15 14:38:47 -345.160309 0.472787 BFGS: 16 14:38:47 -345.199753 0.437512 BFGS: 17 14:38:47 -345.239104 0.404980 BFGS: 18 14:38:47 -345.279226 0.374853 BFGS: 19 14:38:47 -345.320488 0.346813 BFGS: 20 14:38:47 -345.362955 0.320580 BFGS: 21 14:38:47 -345.406511 0.325853 BFGS: 22 14:38:47 -345.450938 0.330997 BFGS: 23 14:38:47 -345.495955 0.332597 BFGS: 24 14:38:48 -345.541252 0.331028 BFGS: 25 14:38:48 -345.586499 0.326621 BFGS: 26 14:38:48 -345.631358 0.319669 BFGS: 27 14:38:48 -345.675493 0.310430 BFGS: 28 14:38:48 -345.718571 0.299138 BFGS: 29 14:38:48 -345.760270 0.286002 BFGS: 30 14:38:48 -345.800276 0.271210 BFGS: 31 14:38:48 -345.838291 0.254937 BFGS: 32 14:38:48 -345.874022 0.237348 BFGS: 33 14:38:48 -345.907190 0.218604 BFGS: 34 14:38:48 -345.937517 0.198880 BFGS: 35 14:38:48 -345.964728 0.178379 BFGS: 36 14:38:48 -345.988545 0.157376 BFGS: 37 14:38:48 -346.008673 0.136281 BFGS: 38 14:38:48 -346.024798 0.115772 BFGS: 39 14:38:48 -346.036582 0.099217 BFGS: 40 14:38:48 -346.043025 0.091890 BFGS: 41 14:38:48 -346.046941 0.084944 BFGS: 42 14:38:48 -346.053336 0.070177 BFGS: 43 14:38:48 -346.055258 0.065622 BFGS: 44 14:38:49 -346.055784 0.066564 BFGS: 45 14:38:49 -346.056036 0.068753 BFGS: 46 14:38:49 -346.056450 0.073234 BFGS: 47 14:38:49 -346.056913 0.078096 BFGS: 48 14:38:49 -346.057449 0.082123 BFGS: 49 14:38:49 -346.058189 0.084650 BFGS: 50 14:38:50 -346.059703 0.085955 BFGS: 51 14:38:50 -346.062309 0.084963 BFGS: 52 14:38:50 -346.065027 0.082716 BFGS: 53 14:38:50 -346.067903 0.079924 BFGS: 54 14:38:50 -346.070885 0.076830 BFGS: 55 14:38:50 -346.073923 0.073540 BFGS: 56 14:38:50 -346.076968 0.070110 BFGS: 57 14:38:51 -346.079982 0.066577 BFGS: 58 14:38:51 -346.082929 0.062968 BFGS: 59 14:38:51 -346.085779 0.059303 BFGS: 60 14:38:51 -346.088508 0.055595 BFGS: 61 14:38:51 -346.091099 0.051859 BFGS: 62 14:38:51 -346.093535 0.048102 BFGS: 63 14:38:51 -346.095808 0.044331 BFGS: 64 14:38:51 -346.097908 0.040553 BFGS: 65 14:38:51 -346.099830 0.036772 BFGS: 66 14:38:52 -346.101569 0.032990 BFGS: 67 14:38:52 -346.103125 0.029210 BFGS: 68 14:38:52 -346.104493 0.025434 BFGS: 69 14:38:52 -346.105674 0.021663 BFGS: 70 14:38:52 -346.106666 0.017899 BFGS: 71 14:38:52 -346.107470 0.014142 BFGS: 72 14:38:52 -346.108086 0.010394 BFGS: 73 14:38:52 -346.108513 0.006654 BFGS: 74 14:38:52 -346.108753 0.002925 BFGS: 75 14:38:52 -346.108811 0.000107 BFGS: 76 14:38:53 -346.108811 0.000061 BFGS: 77 14:38:53 -346.108811 0.000009 BFGS: 78 14:38:53 -346.108811 0.000009 BFGS: 79 14:38:53 -346.108811 0.000004 BFGS: 80 14:38:53 -346.108811 0.000001 BFGS: 81 14:38:53 -346.108811 0.000000 BFGS: 82 14:38:53 -346.108811 0.000000 BFGS: 83 14:38:53 -346.108811 0.000000 Minimization converged after 83 steps. Maximum force component: 7.654396571332399e-09 eV/Angstrom Maximum stress component: 3.113492753400379e-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] [1.01740948e-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 1.15848841e-32] [1.01740948e-16 5.00000000e-01 2.30258566e-33] [5.00000000e-01 5.00000000e-01 4.31734811e-33] [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([[8.72980289290073, 1.7563546161266664e-13, -7.039178569081823e-18], [-4.364901446450515, 7.56023107528283, -3.750931351058155e-17], [-8.344100198226597e-18, 8.634875529601381e-16, 10.70618294373113]]) forces = [[-2.86941676e-31 1.65665854e-31 8.21108669e-31] [-2.86941676e-31 4.96997561e-31 -4.69204954e-31] [-9.56472252e-32 9.93995122e-31 7.91783360e-31] [ 9.56472252e-32 -1.65665854e-31 1.87681982e-30] [ 1.31402633e-44 -6.62663414e-31 3.59623304e-48] [ 1.24341393e-30 -8.28329268e-31 1.17301238e-30] [-9.56472252e-32 1.65665854e-31 9.38409908e-31] [-3.82588901e-31 6.62663414e-31 -3.28773678e-48] [ 1.91294450e-31 9.93995122e-31 9.38409908e-31] [-2.67812230e-30 -6.62663414e-31 4.69204954e-31] [ 1.53035560e-30 -1.98799024e-30 2.34602477e-31] [-6.98224744e-30 6.46096829e-30 3.51903715e-31] [-3.06071121e-30 -6.17300156e-44 -1.87681982e-30] [-2.29553340e-30 5.30130732e-30 -2.69188868e-47] [ 2.10423895e-30 -9.93995122e-31 -1.73019327e-30] [-2.67812230e-30 -6.62663414e-31 4.69204954e-31] [ 1.14776670e-30 -1.32532683e-30 2.34602477e-31] [-6.88660021e-30 6.62663414e-30 4.69204954e-31] [-2.88451847e-09 -4.40418081e-09 5.43936700e-09] [ 5.25639170e-09 -2.95975868e-10 5.43936700e-09] [-2.37187323e-09 4.70015668e-09 5.43936700e-09] [-2.88451847e-09 -4.40418081e-09 5.43936700e-09] [ 5.25639170e-09 -2.95975868e-10 5.43936700e-09] [-2.37187323e-09 4.70015668e-09 5.43936700e-09] [-2.88451847e-09 -4.40418081e-09 5.43936700e-09] [ 5.25639170e-09 -2.95975868e-10 5.43936700e-09] [-2.37187323e-09 4.70015668e-09 5.43936700e-09] [ 2.88451847e-09 4.40418081e-09 -5.43936700e-09] [-5.25639170e-09 2.95975868e-10 -5.43936700e-09] [ 2.37187323e-09 -4.70015668e-09 -5.43936700e-09] [ 2.88451847e-09 4.40418081e-09 -5.43936700e-09] [-5.25639170e-09 2.95975868e-10 -5.43936700e-09] [ 2.37187323e-09 -4.70015668e-09 -5.43936700e-09] [ 2.88451847e-09 4.40418081e-09 -5.43936700e-09] [-5.25639170e-09 2.95975868e-10 -5.43936700e-09] [ 2.37187323e-09 -4.70015668e-09 -5.43936700e-09] [-4.84384205e-09 6.04194233e-09 4.04840147e-09] [-2.81055453e-09 -7.21586143e-09 4.04840147e-09] [ 7.65439657e-09 1.17391910e-09 4.04840147e-09] [-4.84384205e-09 6.04194233e-09 4.04840147e-09] [-2.81055453e-09 -7.21586143e-09 4.04840147e-09] [ 7.65439657e-09 1.17391910e-09 4.04840147e-09] [-4.84384205e-09 6.04194233e-09 4.04840147e-09] [-2.81055453e-09 -7.21586143e-09 4.04840147e-09] [ 7.65439657e-09 1.17391910e-09 4.04840147e-09] [ 4.84384205e-09 -6.04194233e-09 -4.04840147e-09] [ 2.81055453e-09 7.21586143e-09 -4.04840147e-09] [-7.65439657e-09 -1.17391910e-09 -4.04840147e-09] [ 4.84384205e-09 -6.04194233e-09 -4.04840147e-09] [ 2.81055453e-09 7.21586143e-09 -4.04840147e-09] [-7.65439657e-09 -1.17391910e-09 -4.04840147e-09] [ 4.84384205e-09 -6.04194233e-09 -4.04840147e-09] [ 2.81055453e-09 7.21586143e-09 -4.04840147e-09] [-7.65439657e-09 -1.17391910e-09 -4.04840147e-09]] stress = [-3.11349275e-10 -3.11349275e-10 -1.55078548e-10 -6.04534792e-27 -1.08691446e-26 1.78214736e-25] energy per atom = -6.40942242126478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0