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 16:01:44 -143.730111 1.569204 BFGS: 1 16:01:44 -143.989722 1.065674 BFGS: 2 16:01:44 -144.359543 1.126443 BFGS: 3 16:01:44 -144.362921 2.456494 BFGS: 4 16:01:44 -144.504013 0.515427 BFGS: 5 16:01:44 -144.543587 0.342641 BFGS: 6 16:01:44 -144.582938 0.175681 BFGS: 7 16:01:44 -144.585647 0.125085 BFGS: 8 16:01:44 -144.588112 0.121097 BFGS: 9 16:01:44 -144.588828 0.117598 BFGS: 10 16:01:44 -144.589649 0.082768 BFGS: 11 16:01:44 -144.591387 0.099671 BFGS: 12 16:01:44 -144.590282 0.301261 BFGS: 13 16:01:44 -144.595909 0.199382 BFGS: 14 16:01:44 -144.599148 0.131831 BFGS: 15 16:01:44 -144.602291 0.113531 BFGS: 16 16:01:44 -144.603018 0.095740 BFGS: 17 16:01:45 -144.603240 0.084156 BFGS: 18 16:01:45 -144.603666 0.069807 BFGS: 19 16:01:45 -144.604931 0.070113 BFGS: 20 16:01:45 -144.607288 0.089327 BFGS: 21 16:01:45 -144.610153 0.094789 BFGS: 22 16:01:45 -144.613370 0.089712 BFGS: 23 16:01:45 -144.616647 0.075562 BFGS: 24 16:01:45 -144.619591 0.052818 BFGS: 25 16:01:45 -144.621689 0.020090 BFGS: 26 16:01:45 -144.622119 0.005330 BFGS: 27 16:01:45 -144.622179 0.003672 BFGS: 28 16:01:45 -144.622201 0.003722 BFGS: 29 16:01:45 -144.622200 0.003568 BFGS: 30 16:01:45 -144.622199 0.002958 BFGS: 31 16:01:45 -144.622201 0.002063 BFGS: 32 16:01:45 -144.622212 0.001359 BFGS: 33 16:01:45 -144.622229 0.000889 BFGS: 34 16:01:45 -144.622240 0.000294 BFGS: 35 16:01:45 -144.622242 0.000069 BFGS: 36 16:01:45 -144.622242 0.000004 BFGS: 37 16:01:45 -144.622242 0.000000 BFGS: 38 16:01:45 -144.622242 0.000000 BFGS: 39 16:01:45 -144.622242 0.000000 BFGS: 40 16:01:45 -144.622242 0.000000 Minimization converged after 40 steps. Maximum force component: 2.289752552823842e-09 eV/Angstrom Maximum stress component: 1.2717849866596972e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.47503355e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.47503355e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.05808209e-32 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 1.73324806e-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([[7.248010631822239, 1.360560377389292e-35, 0.0], [1.7229543092110115e-35, 4.678152449310309, 0.0], [0.0, 0.0, 9.650497113213065]]) 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] [ 4.57413778e-29 1.48775630e-09 -1.21806398e-28] [-5.71767223e-29 -1.48775630e-09 0.00000000e+00] [-2.28706889e-29 -1.48775630e-09 1.21806398e-28] [ 3.43060334e-29 1.48775630e-09 2.43612796e-28] [ 7.14709029e-30 2.76780868e-30 1.99361377e-09] [ 5.71767223e-30 -3.69041158e-30 -1.99361377e-09] [-5.71767223e-30 -3.69041158e-30 -1.99361377e-09] [-5.71767223e-30 3.69041158e-30 1.99361377e-09] [ 2.28975255e-09 -7.01856630e-10 2.03047868e-09] [-2.28975255e-09 7.01856630e-10 2.03047868e-09] [-2.28975255e-09 -7.01856630e-10 -2.03047868e-09] [ 2.28975255e-09 7.01856630e-10 -2.03047868e-09] [-2.28975255e-09 7.01856630e-10 -2.03047868e-09] [ 2.28975255e-09 -7.01856630e-10 -2.03047868e-09] [ 2.28975255e-09 7.01856630e-10 2.03047868e-09] [-2.28975255e-09 -7.01856630e-10 2.03047868e-09]] stress = [-2.77583045e-11 -2.35816243e-11 -1.27178499e-10 0.00000000e+00 0.00000000e+00 6.60519841e-47] energy per atom = -5.929913635600411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0