element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 17:40:06 -143.730111 1.5692 BFGS: 1 17:40:06 -143.989722 1.0657 BFGS: 2 17:40:06 -144.359543 1.1264 BFGS: 3 17:40:07 -144.362921 2.4565 BFGS: 4 17:40:07 -144.504013 0.5154 BFGS: 5 17:40:07 -144.543587 0.3426 BFGS: 6 17:40:07 -144.582938 0.1757 BFGS: 7 17:40:07 -144.585647 0.1251 BFGS: 8 17:40:07 -144.588112 0.1211 BFGS: 9 17:40:07 -144.588828 0.1176 BFGS: 10 17:40:07 -144.589649 0.0828 BFGS: 11 17:40:07 -144.591387 0.0997 BFGS: 12 17:40:07 -144.590282 0.3013 BFGS: 13 17:40:07 -144.595909 0.1994 BFGS: 14 17:40:07 -144.599148 0.1318 BFGS: 15 17:40:07 -144.602291 0.1135 BFGS: 16 17:40:07 -144.603018 0.0957 BFGS: 17 17:40:07 -144.603240 0.0842 BFGS: 18 17:40:07 -144.603666 0.0698 BFGS: 19 17:40:07 -144.604931 0.0701 BFGS: 20 17:40:07 -144.607288 0.0893 BFGS: 21 17:40:07 -144.610153 0.0948 BFGS: 22 17:40:07 -144.613370 0.0897 BFGS: 23 17:40:07 -144.616647 0.0756 BFGS: 24 17:40:07 -144.619591 0.0528 BFGS: 25 17:40:07 -144.621689 0.0201 BFGS: 26 17:40:07 -144.622119 0.0053 BFGS: 27 17:40:07 -144.622179 0.0037 BFGS: 28 17:40:07 -144.622201 0.0037 BFGS: 29 17:40:07 -144.622200 0.0036 BFGS: 30 17:40:07 -144.622199 0.0030 BFGS: 31 17:40:07 -144.622201 0.0021 BFGS: 32 17:40:07 -144.622212 0.0014 BFGS: 33 17:40:07 -144.622229 0.0009 BFGS: 34 17:40:07 -144.622240 0.0003 BFGS: 35 17:40:08 -144.622242 0.0001 BFGS: 36 17:40:08 -144.622242 0.0000 BFGS: 37 17:40:08 -144.622242 0.0000 BFGS: 38 17:40:08 -144.622242 0.0000 BFGS: 39 17:40:08 -144.622242 0.0000 BFGS: 40 17:40:08 -144.622242 0.0000 Minimization converged after 40 steps. Maximum force component: 2.2613396166000606e-09 eV/Angstrom Maximum stress component: 1.2386043690024322e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 2.85664559e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.85664559e-52 5.00000000e-01] [2.76568790e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.76568790e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.58909910e-33 3.08115387e-01 2.50000000e-01] [5.00000000e-01 6.91884613e-01 2.50000000e-01] [0.00000000e+00 6.91884613e-01 7.50000000e-01] [5.00000000e-01 3.08115387e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.48495898e-01] [7.50000000e-01 1.00522790e-35 6.51504102e-01] [7.50000000e-01 0.00000000e+00 1.51504102e-01] [2.50000000e-01 0.00000000e+00 3.48495898e-01] [8.58359068e-02 7.71416625e-01 8.99141356e-01] [4.14164093e-01 2.28583375e-01 8.99141356e-01] [9.14164093e-01 7.71416625e-01 6.00858644e-01] [5.85835907e-01 2.28583375e-01 6.00858644e-01] [9.14164093e-01 2.28583375e-01 1.00858644e-01] [5.85835907e-01 7.71416625e-01 1.00858644e-01] [8.58359068e-02 2.28583375e-01 3.99141356e-01] [4.14164093e-01 7.71416625e-01 3.99141356e-01]] cellpar = Cell([[7.248010631828434, 6.777534482235488e-36, 0.0], [9.772936167882504e-36, 4.678152449308799, 0.0], [0.0, 0.0, 9.650497113213188]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.05153111e-45 1.46072045e-09 3.04515996e-29] [ 1.42941806e-30 -1.46072045e-09 1.52257998e-29] [-3.05153111e-45 -1.46072045e-09 -6.09031991e-29] [ 3.05153111e-45 1.46072045e-09 -1.52257998e-29] [-2.85883611e-30 -1.84520579e-30 2.04840778e-09] [-2.85883611e-30 1.84520579e-30 -2.04840778e-09] [ 2.85883611e-30 2.67326599e-66 -2.04840778e-09] [ 2.85883611e-30 -9.22602894e-31 2.04840778e-09] [ 2.26133962e-09 -6.81391594e-10 2.01846737e-09] [-2.26133962e-09 6.81391594e-10 2.01846737e-09] [-2.26133962e-09 -6.81391594e-10 -2.01846737e-09] [ 2.26133962e-09 6.81391594e-10 -2.01846737e-09] [-2.26133962e-09 6.81391594e-10 -2.01846737e-09] [ 2.26133962e-09 -6.81391594e-10 -2.01846737e-09] [ 2.26133962e-09 6.81391594e-10 2.01846737e-09] [-2.26133962e-09 -6.81391594e-10 2.01846737e-09]] stress = [-2.49570321e-11 -2.13882163e-11 -1.23860437e-10 0.00000000e+00 0.00000000e+00 -9.30608967e-32] energy per atom = -5.929913635600656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0