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 16:23:58 -50.511611 8.840258 BFGS: 1 16:23:58 -51.888973 8.526201 BFGS: 2 16:23:58 -53.209021 8.229181 BFGS: 3 16:23:58 -54.477563 7.942948 BFGS: 4 16:23:58 -55.695288 7.670795 BFGS: 5 16:23:58 -56.866886 7.407514 BFGS: 6 16:23:58 -58.014278 7.084085 BFGS: 7 16:23:58 -59.081131 6.846885 BFGS: 8 16:23:58 -60.111229 6.614483 BFGS: 9 16:23:58 -61.105250 6.391815 BFGS: 10 16:23:58 -62.065040 6.181566 BFGS: 11 16:23:58 -62.992928 5.989148 BFGS: 12 16:23:58 -63.892318 5.822604 BFGS: 13 16:23:58 -64.768206 5.693712 BFGS: 14 16:23:58 -65.627858 5.619669 BFGS: 15 16:23:58 -66.482036 5.628633 BFGS: 16 16:23:58 -67.347725 5.773529 BFGS: 17 16:23:58 -68.249651 6.110248 BFGS: 18 16:23:58 -69.228998 6.678451 BFGS: 19 16:23:58 -70.260253 6.293123 BFGS: 20 16:23:58 -70.972015 2.202020 BFGS: 21 16:23:59 -71.032573 0.758030 BFGS: 22 16:23:59 -71.041916 0.161629 BFGS: 23 16:23:59 -71.044163 0.128514 BFGS: 24 16:23:59 -71.065118 0.399372 BFGS: 25 16:23:59 -71.069554 0.125410 BFGS: 26 16:23:59 -71.070034 0.077270 BFGS: 27 16:23:59 -71.070361 0.000403 BFGS: 28 16:23:59 -71.070361 0.000000 BFGS: 29 16:23:59 -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 4.28204896e-54 5.00000000e-01] [6.85127834e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.876397839619404, -3.718759236829999e-37, 0.0], [-7.695712296346865e-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 -3.80239017e-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