element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 18:17:55 -403.533129 39.2458 BFGS: 1 18:17:55 -473.554324 74.2511 BFGS: 2 18:17:55 -606.546845 11.3352 BFGS: 3 18:17:55 -611.660448 12.1043 BFGS: 4 18:17:55 -621.111334 8.2733 BFGS: 5 18:17:55 -546.597291 291.5863 BFGS: 6 18:17:55 -621.717727 6.0866 BFGS: 7 18:17:55 -621.998736 4.3164 BFGS: 8 18:17:55 -622.278732 0.8870 BFGS: 9 18:17:55 -622.287006 0.6102 BFGS: 10 18:17:55 -622.316928 0.5928 BFGS: 11 18:17:55 -622.373230 0.9968 BFGS: 12 18:17:56 -622.428269 1.3528 BFGS: 13 18:17:56 -622.483628 1.6257 BFGS: 14 18:17:56 -622.539538 1.8254 BFGS: 15 18:17:56 -622.595799 1.9650 BFGS: 16 18:17:56 -622.652070 2.0559 BFGS: 17 18:17:56 -622.707959 2.1072 BFGS: 18 18:17:56 -622.763066 2.1265 BFGS: 19 18:17:56 -622.817011 2.1196 BFGS: 20 18:17:56 -622.869436 2.0914 BFGS: 21 18:17:56 -622.920026 2.0458 BFGS: 22 18:17:56 -622.968504 1.9863 BFGS: 23 18:17:56 -623.014637 1.9154 BFGS: 24 18:17:57 -623.058232 1.8354 BFGS: 25 18:17:57 -623.099136 1.7480 BFGS: 26 18:17:57 -623.137231 1.6547 BFGS: 27 18:17:57 -623.172426 1.5566 BFGS: 28 18:17:57 -623.204658 1.4546 BFGS: 29 18:17:57 -623.233883 1.3495 BFGS: 30 18:17:57 -623.260076 1.2415 BFGS: 31 18:17:57 -623.283223 1.1312 BFGS: 32 18:17:57 -623.303322 1.0186 BFGS: 33 18:17:57 -623.320379 0.9036 BFGS: 34 18:17:57 -623.334407 0.7862 BFGS: 35 18:17:57 -623.345422 0.6657 BFGS: 36 18:17:57 -623.353442 0.5413 BFGS: 37 18:17:58 -623.358485 0.4114 BFGS: 38 18:17:58 -623.360566 0.2725 BFGS: 39 18:17:58 -623.359675 0.1148 BFGS: 40 18:17:58 -623.359116 0.0581 BFGS: 41 18:17:58 -623.359006 0.0318 BFGS: 42 18:17:58 -623.358920 0.0005 BFGS: 43 18:17:58 -623.358922 0.0013 BFGS: 44 18:17:58 -623.358917 0.0007 BFGS: 45 18:17:58 -623.358909 0.0002 BFGS: 46 18:17:58 -623.358903 0.0000 BFGS: 47 18:17:58 -623.358902 0.0000 BFGS: 48 18:17:58 -623.358902 0.0000 BFGS: 49 18:17:58 -623.358902 0.0000 BFGS: 50 18:17:59 -623.358902 0.0000 Minimization converged after 50 steps. Maximum force component: 6.445866565241617e-10 eV/Angstrom Maximum stress component: 4.118659990204228e-13 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.84574691e-01 5.80926431e-17 5.80926431e-17] [1.15425309e-01 5.00000000e-01 5.00000000e-01] [6.15425309e-01 5.00000000e-01 5.80926431e-17] [3.84574691e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.84574691e-01 5.80926431e-17] [5.00000000e-01 1.15425309e-01 5.00000000e-01] [6.47971805e-35 6.15425309e-01 5.00000000e-01] [5.00000000e-01 3.84574691e-01 5.80926431e-17] [3.59453594e-33 5.80926431e-17 8.84574691e-01] [5.00000000e-01 5.00000000e-01 1.15425309e-01] [5.00000000e-01 5.80926431e-17 6.15425309e-01] [0.00000000e+00 5.00000000e-01 3.84574691e-01] [7.50000000e-01 1.34574691e-01 7.50000000e-01] [2.50000000e-01 3.65425309e-01 2.50000000e-01] [2.50000000e-01 8.65425309e-01 7.50000000e-01] [7.50000000e-01 6.34574691e-01 2.50000000e-01] [6.34574691e-01 2.50000000e-01 7.50000000e-01] [8.65425309e-01 7.50000000e-01 2.50000000e-01] [3.65425309e-01 2.50000000e-01 2.50000000e-01] [1.34574691e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.65425309e-01] [2.50000000e-01 7.50000000e-01 6.34574691e-01] [7.50000000e-01 7.50000000e-01 1.34574691e-01] [2.50000000e-01 2.50000000e-01 3.65425309e-01] [6.34574691e-01 7.50000000e-01 2.50000000e-01] [8.65425309e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.34574691e-01 7.50000000e-01] [7.50000000e-01 8.65425309e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.34574691e-01] [2.50000000e-01 7.50000000e-01 8.65425309e-01] [0.00000000e+00 3.84574691e-01 5.00000000e-01] [5.00000000e-01 6.15425309e-01 5.80926431e-17] [6.15425309e-01 5.80926431e-17 5.00000000e-01] [3.84574691e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.84574691e-01] [0.00000000e+00 5.00000000e-01 6.15425309e-01] [8.84574691e-01 5.00000000e-01 5.00000000e-01] [1.15425309e-01 5.80926431e-17 5.80926431e-17] [0.00000000e+00 1.15425309e-01 5.80926431e-17] [5.00000000e-01 8.84574691e-01 5.00000000e-01] [3.65425309e-01 7.50000000e-01 7.50000000e-01] [1.34574691e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.65425309e-01] [2.50000000e-01 2.50000000e-01 1.34574691e-01] [2.50000000e-01 1.34574691e-01 2.50000000e-01] [7.50000000e-01 3.65425309e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.84574691e-01] [0.00000000e+00 5.80926431e-17 1.15425309e-01] [1.83087383e-01 1.83087383e-01 1.83087383e-01] [8.16912617e-01 3.16912617e-01 6.83087383e-01] [3.16912617e-01 6.83087383e-01 8.16912617e-01] [6.83087383e-01 8.16912617e-01 3.16912617e-01] [9.33087383e-01 4.33087383e-01 5.66912617e-01] [6.69126170e-02 6.69126170e-02 6.69126170e-02] [4.33087383e-01 5.66912617e-01 9.33087383e-01] [5.66912617e-01 9.33087383e-01 4.33087383e-01] [4.33087383e-01 9.33087383e-01 5.66912617e-01] [9.33087383e-01 5.66912617e-01 4.33087383e-01] [5.66912617e-01 4.33087383e-01 9.33087383e-01] [3.16912617e-01 8.16912617e-01 6.83087383e-01] [8.16912617e-01 6.83087383e-01 3.16912617e-01] [6.83087383e-01 3.16912617e-01 8.16912617e-01] [1.83087383e-01 6.83087383e-01 6.83087383e-01] [8.16912617e-01 8.16912617e-01 1.83087383e-01] [3.16912617e-01 1.83087383e-01 3.16912617e-01] [9.33087383e-01 9.33087383e-01 6.69126170e-02] [6.69126170e-02 5.66912617e-01 5.66912617e-01] [4.33087383e-01 6.69126170e-02 4.33087383e-01] [4.33087383e-01 4.33087383e-01 6.69126170e-02] [9.33087383e-01 6.69126170e-02 9.33087383e-01] [3.16912617e-01 3.16912617e-01 1.83087383e-01] [8.16912617e-01 1.83087383e-01 8.16912617e-01] [6.83087383e-01 1.83087383e-01 6.83087383e-01] [1.83087383e-01 8.16912617e-01 8.16912617e-01] [5.66912617e-01 6.69126170e-02 5.66912617e-01] [6.69126170e-02 9.33087383e-01 9.33087383e-01] [6.69126170e-02 4.33087383e-01 4.33087383e-01] [1.83087383e-01 3.16912617e-01 3.16912617e-01] [6.83087383e-01 6.83087383e-01 1.83087383e-01] [5.66912617e-01 5.66912617e-01 6.69126170e-02]] cellpar = Cell([[15.55376576988259, -1.7669044015106108e-32, 1.2171843631700942e-32], [-2.4221783760021916e-33, 15.55376576988259, 3.8975142859025195e-18], [-1.2181994493402882e-32, 3.89751428590254e-18, 15.55376576988259]]) forces = [[ 4.90790310e-29 3.92632248e-28 3.92632248e-28] [ 2.61754832e-28 -6.54387080e-29 1.73412576e-27] [-7.60724980e-28 7.36185465e-29 -5.31689502e-28] [-6.54387080e-29 -2.45395155e-29 -7.19825788e-28] [ 1.27605481e-27 7.85264496e-28 2.94474186e-28] [ 1.40693222e-27 2.68298703e-27 -1.52144996e-27] [-2.94474186e-28 -6.54387080e-29 -1.89772253e-27] [ 4.90790310e-29 1.14517739e-28 3.27193540e-28] [ 1.04701933e-27 1.15335723e-27 3.92632248e-28] [ 1.30877416e-27 7.52545142e-28 -6.05308049e-28] [ 4.58070956e-28 -2.29035478e-28 1.70140641e-27] [-8.83422558e-28 -2.78114509e-28 1.79956447e-27] [-2.61754832e-28 6.54387080e-29 2.61754832e-28] [-3.59912894e-28 -6.78926595e-28 -3.27193540e-28] [-3.96722167e-28 1.96316124e-28 3.92632248e-28] [-1.96316124e-28 1.30877416e-28 2.45395155e-28] [ 1.66136377e-10 -4.15382424e-31 3.83429930e-31] [-1.66136377e-10 1.59762471e-31 8.06800477e-31] [-1.66136377e-10 2.55619953e-31 -1.56567221e-30] [ 1.66136377e-10 2.74791449e-30 1.30013319e-43] [ 9.58574824e-31 1.66136377e-10 4.09759790e-29] [-2.10886461e-30 -1.66136377e-10 -3.99694754e-29] [-1.37994834e-30 -1.66136377e-10 -3.96799059e-29] [-7.90824230e-31 1.66136377e-10 3.67103210e-29] [-1.66152969e-30 4.16310051e-29 1.66136377e-10] [-2.55619953e-31 -4.16629576e-29 -1.66136377e-10] [-6.55026130e-31 -4.17478314e-29 -1.66136377e-10] [-3.03548694e-31 3.93144493e-29 1.66136377e-10] [ 1.59762471e-30 1.66136377e-10 4.10558602e-29] [ 1.40590974e-30 -1.66136377e-10 -4.22700550e-29] [ 6.07097388e-31 -1.66136377e-10 -4.16230170e-29] [ 1.40590974e-30 1.66136377e-10 4.16310051e-29] [ 1.66136377e-10 -1.75738718e-30 -2.95560571e-31] [-1.66136377e-10 4.72896913e-30 1.91714965e-30] [-1.66136377e-10 -4.34553920e-30 2.55619953e-31] [ 1.66136377e-10 9.90527318e-31 2.55619953e-31] [ 3.89820428e-30 -4.29091049e-29 -1.66136377e-10] [ 3.83429930e-31 4.23339600e-29 1.66136377e-10] [ 1.34200475e-30 4.18546726e-29 1.66136377e-10] [-9.58574824e-31 -3.81801358e-29 -1.66136377e-10] [ 1.66136377e-10 1.31005226e-30 1.72543468e-30] [-1.66136377e-10 -1.02247981e-30 -1.30012887e-43] [-1.18224228e-30 1.66136377e-10 4.17907676e-29] [ 4.66506414e-30 -1.66136377e-10 -4.03529054e-29] [ 5.11239906e-31 4.35481548e-29 1.66136377e-10] [ 3.51477435e-31 -3.91387106e-29 -1.66136377e-10] [ 1.94910214e-30 1.66136377e-10 4.28771524e-29] [ 2.39643706e-30 -1.66136377e-10 -4.29091049e-29] [-1.66136377e-10 -1.40590974e-30 -3.83429930e-31] [ 1.66136377e-10 -1.91714965e-30 -1.27809977e-31] [-1.54969597e-30 4.56889719e-29 1.66136377e-10] [-1.59762471e-31 -4.19744944e-29 -1.66136377e-10] [ 1.66136377e-10 -6.39049883e-31 -3.46684561e-30] [-1.66136377e-10 1.72543468e-30 3.51477435e-31] [ 4.47334918e-31 -1.66136377e-10 -4.13114802e-29] [-4.40944419e-30 1.66136377e-10 3.93304255e-29] [-1.66136377e-10 -2.68400951e-30 -3.19524941e-30] [ 1.66136377e-10 -1.21419478e-30 1.27809977e-31] [-3.19524941e-32 -4.37079172e-29 -1.66136377e-10] [-1.91714965e-31 4.00014279e-29 1.66136377e-10] [ 5.11239906e-31 1.66136377e-10 4.23978650e-29] [ 5.11239906e-31 -1.66136377e-10 -4.18866251e-29] [-2.04495962e-30 4.40593947e-29 1.66136377e-10] [ 1.99703088e-31 -4.34283329e-29 -1.66136377e-10] [-6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 -6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [-6.44586657e-10 6.44586657e-10 6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [-6.44586657e-10 6.44586657e-10 6.44586657e-10] [-6.44586657e-10 -6.44586657e-10 -6.44586657e-10] [ 6.44586657e-10 6.44586657e-10 6.44586657e-10]] stress = [4.11865999e-13 4.11865999e-13 4.11865999e-13 9.10450751e-32 3.47822801e-32 1.53349801e-50] energy per atom = -6.397308789852385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0