element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4868', '0.34394406'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.34394406 0.34394406 0.34394406] [0. 0. 0. ]] spacegroup = 205 cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]] ========================================= Step Time Energy fmax BFGS: 0 15:05:06 -50.511611 8.840258 BFGS: 1 15:05:06 -51.888973 8.526201 BFGS: 2 15:05:06 -53.209021 8.229181 BFGS: 3 15:05:06 -54.477563 7.942948 BFGS: 4 15:05:06 -55.695288 7.670795 BFGS: 5 15:05:06 -56.866886 7.407514 BFGS: 6 15:05:06 -58.014278 7.084085 BFGS: 7 15:05:06 -59.081131 6.846885 BFGS: 8 15:05:06 -60.111229 6.614483 BFGS: 9 15:05:06 -61.105250 6.391815 BFGS: 10 15:05:06 -62.065040 6.181566 BFGS: 11 15:05:06 -62.992928 5.989148 BFGS: 12 15:05:06 -63.892318 5.822604 BFGS: 13 15:05:06 -64.768206 5.693712 BFGS: 14 15:05:06 -65.627858 5.619669 BFGS: 15 15:05:07 -66.482036 5.628633 BFGS: 16 15:05:07 -67.347725 5.773529 BFGS: 17 15:05:07 -68.249651 6.110248 BFGS: 18 15:05:07 -69.228998 6.678451 BFGS: 19 15:05:07 -70.260253 6.293123 BFGS: 20 15:05:07 -70.972015 2.202020 BFGS: 21 15:05:07 -71.032573 0.758030 BFGS: 22 15:05:07 -71.041916 0.161629 BFGS: 23 15:05:07 -71.044163 0.128514 BFGS: 24 15:05:08 -71.065118 0.399372 BFGS: 25 15:05:08 -71.069554 0.125410 BFGS: 26 15:05:08 -71.070034 0.077270 BFGS: 27 15:05:08 -71.070361 0.000403 BFGS: 28 15:05:08 -71.070361 0.000000 BFGS: 29 15:05:08 -71.070361 0.000000 Minimization converged after 29 steps. Maximum force component: 1.2247759997083095e-11 eV/Angstrom Maximum stress component: 5.473893684688629e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.49797495e-01 3.49797495e-01 3.49797495e-01] [1.50202505e-01 6.50202505e-01 8.49797495e-01] [6.50202505e-01 8.49797495e-01 1.50202505e-01] [8.49797495e-01 1.50202505e-01 6.50202505e-01] [6.50202505e-01 6.50202505e-01 6.50202505e-01] [8.49797495e-01 3.49797495e-01 1.50202505e-01] [3.49797495e-01 1.50202505e-01 8.49797495e-01] [1.50202505e-01 8.49797495e-01 3.49797495e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.28204896e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.876397839619404, 9.123843766491869e-38, 0.0], [-2.8251880876485173e-37, 4.876397839619404, 0.0], [0.0, 0.0, 4.876397839619404]]) forces = [[ 1.224776e-11 1.224776e-11 1.224776e-11] [-1.224776e-11 -1.224776e-11 1.224776e-11] [-1.224776e-11 1.224776e-11 -1.224776e-11] [ 1.224776e-11 -1.224776e-11 -1.224776e-11] [-1.224776e-11 -1.224776e-11 -1.224776e-11] [ 1.224776e-11 1.224776e-11 -1.224776e-11] [ 1.224776e-11 -1.224776e-11 1.224776e-11] [-1.224776e-11 1.224776e-11 1.224776e-11] [ 0.000000e+00 0.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 0.000000e+00]] stress = [-5.47389368e-10 -5.47389368e-10 -5.47389368e-10 0.00000000e+00 0.00000000e+00 -1.14725334e-62] energy per atom = -5.826523490310673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0