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 20:50:05 -50.511611 8.8403 BFGS: 1 20:50:05 -51.888973 8.5262 BFGS: 2 20:50:05 -53.209021 8.2292 BFGS: 3 20:50:05 -54.477563 7.9429 BFGS: 4 20:50:05 -55.695288 7.6708 BFGS: 5 20:50:05 -56.866886 7.4075 BFGS: 6 20:50:05 -58.014278 7.0841 BFGS: 7 20:50:05 -59.081131 6.8469 BFGS: 8 20:50:05 -60.111229 6.6145 BFGS: 9 20:50:05 -61.105250 6.3918 BFGS: 10 20:50:05 -62.065040 6.1816 BFGS: 11 20:50:05 -62.992928 5.9891 BFGS: 12 20:50:05 -63.892318 5.8226 BFGS: 13 20:50:05 -64.768206 5.6937 BFGS: 14 20:50:05 -65.627858 5.6197 BFGS: 15 20:50:05 -66.482036 5.6286 BFGS: 16 20:50:05 -67.347725 5.7735 BFGS: 17 20:50:05 -68.249651 6.1102 BFGS: 18 20:50:05 -69.228998 6.6785 BFGS: 19 20:50:05 -70.260253 6.2931 BFGS: 20 20:50:06 -70.972015 2.2020 BFGS: 21 20:50:06 -71.032573 0.7580 BFGS: 22 20:50:06 -71.041916 0.1616 BFGS: 23 20:50:06 -71.044163 0.1285 BFGS: 24 20:50:06 -71.065118 0.3994 BFGS: 25 20:50:06 -71.069554 0.1254 BFGS: 26 20:50:06 -71.070034 0.0773 BFGS: 27 20:50:06 -71.070361 0.0004 BFGS: 28 20:50:06 -71.070361 0.0000 BFGS: 29 20:50:06 -71.070361 0.0000 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