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 16:17:07 -403.533129 39.245838 BFGS: 1 16:17:07 -473.554324 74.251100 BFGS: 2 16:17:07 -606.546845 11.335217 BFGS: 3 16:17:07 -611.660448 12.104259 BFGS: 4 16:17:07 -621.111334 8.273334 BFGS: 5 16:17:07 -546.597291 291.586312 BFGS: 6 16:17:07 -621.717727 6.086585 BFGS: 7 16:17:07 -621.998736 4.316442 BFGS: 8 16:17:07 -622.278732 0.886953 BFGS: 9 16:17:08 -622.287006 0.610180 BFGS: 10 16:17:08 -622.316928 0.592788 BFGS: 11 16:17:08 -622.373230 0.996807 BFGS: 12 16:17:08 -622.428269 1.352797 BFGS: 13 16:17:08 -622.483628 1.625717 BFGS: 14 16:17:08 -622.539538 1.825436 BFGS: 15 16:17:08 -622.595799 1.965010 BFGS: 16 16:17:08 -622.652070 2.055867 BFGS: 17 16:17:08 -622.707959 2.107234 BFGS: 18 16:17:08 -622.763066 2.126489 BFGS: 19 16:17:09 -622.817011 2.119584 BFGS: 20 16:17:09 -622.869436 2.091375 BFGS: 21 16:17:09 -622.920026 2.045849 BFGS: 22 16:17:09 -622.968504 1.986289 BFGS: 23 16:17:09 -623.014637 1.915390 BFGS: 24 16:17:10 -623.058232 1.835354 BFGS: 25 16:17:10 -623.099136 1.747969 BFGS: 26 16:17:11 -623.137231 1.654670 BFGS: 27 16:17:11 -623.172426 1.556596 BFGS: 28 16:17:11 -623.204658 1.454633 BFGS: 29 16:17:11 -623.233883 1.349451 BFGS: 30 16:17:11 -623.260076 1.241531 BFGS: 31 16:17:11 -623.283223 1.131183 BFGS: 32 16:17:11 -623.303322 1.018553 BFGS: 33 16:17:11 -623.320379 0.903619 BFGS: 34 16:17:11 -623.334407 0.786158 BFGS: 35 16:17:11 -623.345422 0.665687 BFGS: 36 16:17:12 -623.353442 0.541310 BFGS: 37 16:17:12 -623.358485 0.411375 BFGS: 38 16:17:12 -623.360566 0.272450 BFGS: 39 16:17:12 -623.359675 0.114767 BFGS: 40 16:17:12 -623.359116 0.058051 BFGS: 41 16:17:12 -623.359006 0.031820 BFGS: 42 16:17:12 -623.358920 0.000473 BFGS: 43 16:17:12 -623.358922 0.001282 BFGS: 44 16:17:12 -623.358917 0.000713 BFGS: 45 16:17:12 -623.358909 0.000180 BFGS: 46 16:17:12 -623.358903 0.000018 BFGS: 47 16:17:13 -623.358902 0.000010 BFGS: 48 16:17:13 -623.358902 0.000001 BFGS: 49 16:17:13 -623.358902 0.000000 BFGS: 50 16:17:13 -623.358902 0.000000 Minimization converged after 50 steps. Maximum force component: 6.667521952757309e-10 eV/Angstrom Maximum stress component: 6.226618253778201e-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] [0.00000000e+00 6.15425309e-01 5.00000000e-01] [5.00000000e-01 3.84574691e-01 5.80926431e-17] [0.00000000e+00 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] [7.70522222e-34 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] [2.43945726e-33 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([[15.553765769886727, -2.5732153270202556e-32, 5.685153426591041e-32], [5.97792591757762e-33, 15.553765769886727, -3.3565986858761006e-18], [7.180336456783339e-32, -3.3565986858760667e-18, 15.553765769886727]]) forces = [[-3.27193540e-28 -1.96316124e-28 -7.85264496e-28] [ 7.72843703e-60 4.58070956e-28 1.63596770e-27] [-8.17983850e-28 7.19825788e-28 -3.15741766e-27] [ 1.04701933e-27 -2.35579349e-27 1.57052899e-27] [ 4.41711279e-28 4.08991925e-28 9.81580620e-29] [-4.25351602e-28 2.02859995e-27 1.66868705e-27] [ 1.96316124e-28 1.47237093e-27 -1.96316124e-28] [-7.52545142e-28 -6.54387080e-28 -4.90790310e-28] [ 5.23509664e-28 3.10833863e-28 3.92632248e-28] [-6.54387080e-29 -1.30877416e-28 -3.27193540e-29] [ 3.92632248e-28 3.27193540e-28 8.50703204e-28] [-1.76684512e-27 -1.73412576e-27 1.37421287e-27] [-6.54387080e-28 -1.30877416e-28 -1.66664209e-28] [-2.94474186e-28 -4.74430633e-28 -3.96722167e-28] [ 6.70746757e-28 1.04701933e-27 -1.17789674e-27] [-3.27193540e-28 -1.96316124e-28 -7.82197056e-28] [ 1.64845830e-10 4.95263659e-31 1.46981473e-30] [-1.64845830e-10 -1.91714965e-30 -1.27809977e-30] [-1.64845830e-10 6.07097388e-31 -3.83429930e-31] [ 1.64845830e-10 2.55619953e-31 5.11239906e-31] [-3.59465559e-30 1.64845830e-10 -3.40090757e-29] [ 2.67602138e-31 -1.64845830e-10 3.69167526e-29] [ 5.36801901e-30 -1.64845830e-10 3.55747479e-29] [-2.49229454e-30 1.64845830e-10 -3.74120163e-29] [-2.93962946e-30 -3.37854082e-29 1.64845830e-10] [-1.02247981e-30 3.49996030e-29 -1.64845830e-10] [-5.11239906e-31 3.55747479e-29 -1.64845830e-10] [-5.11239906e-31 -4.19652467e-29 1.64845830e-10] [-1.19821853e-30 1.64845830e-10 -3.44883631e-29] [ 7.66859859e-31 -1.64845830e-10 3.40410282e-29] [-7.66859859e-31 -1.64845830e-10 3.52552230e-29] [-1.02247981e-30 1.64845830e-10 -3.57025579e-29] [ 1.64845830e-10 7.02954871e-31 -1.27809977e-30] [-1.64845830e-10 2.72721071e-43 -4.47334918e-31] [-1.64845830e-10 2.55619953e-31 1.40590974e-30] [ 1.64845830e-10 -7.02954871e-31 5.38399526e-30] [-4.88873160e-30 3.33780139e-29 -1.64845830e-10] [-9.58574824e-31 -3.22516885e-29 1.64845830e-10] [-1.15028979e-30 -3.25073085e-29 1.64845830e-10] [ 4.34553920e-30 3.61179403e-29 -1.64845830e-10] [ 1.64845830e-10 -2.30057958e-30 2.30057958e-30] [-1.64845830e-10 -1.27809977e-31 7.66859859e-31] [-4.79287412e-32 1.64845830e-10 -3.37854082e-29] [-1.91714965e-30 -1.64845830e-10 3.60859878e-29] [ 6.39049883e-31 -3.49356980e-29 1.64845830e-10] [ 9.58574824e-31 3.32502039e-29 -1.64845830e-10] [ 6.39049883e-32 1.64845830e-10 -3.29546434e-29] [ 4.40944419e-30 -1.64845830e-10 3.42327431e-29] [-1.64845830e-10 -1.15028979e-30 -2.15679335e-30] [ 1.64845830e-10 9.58574824e-31 1.34200475e-30] [-8.94669836e-31 -3.42966481e-29 1.64845830e-10] [ 1.88519715e-30 3.60859878e-29 -1.64845830e-10] [ 1.64845830e-10 1.02247981e-30 7.66859859e-31] [-1.64845830e-10 1.27809977e-30 -1.72543468e-30] [-5.83133018e-31 -1.64845830e-10 3.62457503e-29] [-8.94669836e-31 1.64845830e-10 -3.76197075e-29] [-1.64845830e-10 5.11239906e-31 -7.66859859e-31] [ 1.64845830e-10 2.55619953e-30 -3.06743944e-30] [ 2.30057958e-30 3.63416078e-29 -1.64845830e-10] [ 1.40590974e-30 -3.54788904e-29 1.64845830e-10] [-1.91714965e-30 1.64845830e-10 -3.50635080e-29] [-1.78933967e-30 -1.64845830e-10 3.95368572e-29] [ 1.78933967e-30 -3.42966481e-29 1.64845830e-10] [-5.91121141e-31 3.51274130e-29 -1.64845830e-10] [-6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 -6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [-6.66752195e-10 6.66752195e-10 6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [-6.66752195e-10 6.66752195e-10 6.66752195e-10] [-6.66752195e-10 -6.66752195e-10 -6.66752195e-10] [ 6.66752195e-10 6.66752195e-10 6.66752195e-10]] stress = [ 6.22661825e-13 6.22661825e-13 6.22661825e-13 3.45680729e-30 -2.28258713e-32 3.42495874e-48] energy per atom = -6.39730878987698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0