element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 15:06:13 -200.791545 2.572707 BFGS: 1 15:06:14 -202.375660 2.216062 BFGS: 2 15:06:14 -204.373843 1.857306 BFGS: 3 15:06:14 -206.163138 1.929087 BFGS: 4 15:06:15 -207.551049 1.829253 BFGS: 5 15:06:15 -208.390686 1.878702 BFGS: 6 15:06:16 -208.914185 1.492588 BFGS: 7 15:06:17 -209.646439 1.939449 BFGS: 8 15:06:17 -209.700835 5.000906 BFGS: 9 15:06:17 -210.068261 5.687266 BFGS: 10 15:06:18 -210.409111 1.280448 BFGS: 11 15:06:18 -210.642507 1.069976 BFGS: 12 15:06:18 -210.921864 0.925439 BFGS: 13 15:06:18 -210.988611 0.768888 BFGS: 14 15:06:18 -211.014225 0.643730 BFGS: 15 15:06:18 -211.037913 0.202935 BFGS: 16 15:06:18 -211.045526 0.122838 BFGS: 17 15:06:19 -211.047465 0.083668 BFGS: 18 15:06:19 -211.048638 0.096318 BFGS: 19 15:06:20 -211.050441 0.099544 BFGS: 20 15:06:20 -211.053112 0.100465 BFGS: 21 15:06:21 -211.055992 0.077801 BFGS: 22 15:06:21 -211.058497 0.097182 BFGS: 23 15:06:21 -211.060494 0.127508 BFGS: 24 15:06:22 -211.062495 0.136408 BFGS: 25 15:06:23 -211.064796 0.128099 BFGS: 26 15:06:23 -211.066722 0.108439 BFGS: 27 15:06:24 -211.068514 0.089258 BFGS: 28 15:06:24 -211.071008 0.094151 BFGS: 29 15:06:25 -211.075417 0.121535 BFGS: 30 15:06:25 -211.080666 0.134472 BFGS: 31 15:06:26 -211.085985 0.094175 BFGS: 32 15:06:26 -211.088271 0.066777 BFGS: 33 15:06:27 -211.088926 0.048737 BFGS: 34 15:06:27 -211.089185 0.035586 BFGS: 35 15:06:28 -211.089413 0.019135 BFGS: 36 15:06:28 -211.089594 0.017298 BFGS: 37 15:06:28 -211.089633 0.019362 BFGS: 38 15:06:29 -211.089600 0.017172 BFGS: 39 15:06:30 -211.089574 0.015133 BFGS: 40 15:06:30 -211.089536 0.011505 BFGS: 41 15:06:30 -211.089492 0.006291 BFGS: 42 15:06:31 -211.089467 0.009932 BFGS: 43 15:06:31 -211.089501 0.008424 BFGS: 44 15:06:31 -211.089581 0.003655 BFGS: 45 15:06:32 -211.089631 0.000900 BFGS: 46 15:06:32 -211.089641 0.000156 BFGS: 47 15:06:32 -211.089642 0.000060 BFGS: 48 15:06:33 -211.089642 0.000008 BFGS: 49 15:06:33 -211.089642 0.000004 BFGS: 50 15:06:33 -211.089642 0.000002 BFGS: 51 15:06:33 -211.089642 0.000000 BFGS: 52 15:06:33 -211.089642 0.000000 BFGS: 53 15:06:33 -211.089642 0.000000 Minimization converged after 53 steps. Maximum force component: 4.101856534823115e-09 eV/Angstrom Maximum stress component: 1.3089329781683125e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.70019598e-01 1.73353213e-32 3.15417985e-34] [1.00000000e+00 6.70019598e-01 2.72686995e-36] [3.29980402e-01 3.29980402e-01 5.03365267e-34] [3.29980402e-01 0.00000000e+00 3.18667054e-34] [1.00000000e+00 3.29980402e-01 0.00000000e+00] [6.70019598e-01 6.70019598e-01 6.54709936e-36] [6.04171489e-01 2.94264636e-33 5.00000000e-01] [1.00000000e+00 6.04171489e-01 5.00000000e-01] [3.95828511e-01 3.95828511e-01 5.00000000e-01] [3.95828511e-01 2.91182001e-33 5.00000000e-01] [1.00000000e+00 3.95828511e-01 5.00000000e-01] [6.04171489e-01 6.04171489e-01 5.00000000e-01] [5.73347741e-01 4.26652259e-01 1.91793893e-34] [5.73347741e-01 1.46695482e-01 0.00000000e+00] [8.53304518e-01 4.26652259e-01 0.00000000e+00] [4.26652259e-01 5.73347741e-01 0.00000000e+00] [4.26652259e-01 8.53304518e-01 0.00000000e+00] [1.46695482e-01 5.73347741e-01 0.00000000e+00] [7.90408310e-01 2.09591690e-01 0.00000000e+00] [7.90408310e-01 5.80816620e-01 0.00000000e+00] [4.19183380e-01 2.09591690e-01 2.16909296e-35] [2.09591690e-01 7.90408310e-01 7.77883774e-35] [2.09591690e-01 4.19183380e-01 0.00000000e+00] [5.80816620e-01 7.90408310e-01 0.00000000e+00] [1.12001413e-01 6.65895281e-01 7.92376730e-01] [3.34104719e-01 4.46106132e-01 7.92376730e-01] [5.53893868e-01 8.87998587e-01 7.92376730e-01] [8.87998587e-01 3.34104719e-01 7.92376730e-01] [6.65895281e-01 5.53893868e-01 7.92376730e-01] [4.46106132e-01 1.12001413e-01 7.92376730e-01] [6.65895281e-01 1.12001413e-01 2.07623270e-01] [4.46106132e-01 3.34104719e-01 2.07623270e-01] [8.87998587e-01 5.53893868e-01 2.07623270e-01] [3.34104719e-01 8.87998587e-01 2.07623270e-01] [5.53893868e-01 6.65895281e-01 2.07623270e-01] [1.12001413e-01 4.46106132e-01 2.07623270e-01]] cellpar = Cell([[12.737558811334738, -4.7665393070727196e-20, -2.4809162279391805e-36], [-6.368779405667369, 11.03104951281419, -2.979869611512139e-36], [2.8967859244508175e-37, 6.957832967326848e-36, 3.9665678579519454]]) forces = [[-1.29103475e-09 4.83119879e-30 3.12907031e-30] [ 6.45517374e-10 -1.11806889e-09 3.02029241e-46] [ 6.45517374e-10 1.11806889e-09 -8.34418750e-30] [ 1.29103475e-09 -4.83119879e-30 1.04302344e-29] [-6.45517374e-10 1.11806889e-09 1.30377930e-30] [-6.45517374e-10 -1.11806889e-09 5.53486298e-46] [ 9.36146407e-11 -3.50316627e-31 -1.25162812e-29] [-4.68073203e-11 8.10726570e-11 4.17209375e-30] [-4.68073203e-11 -8.10726570e-11 4.01340250e-47] [-9.36146407e-11 -9.24706296e-29 -1.25162812e-29] [ 4.68073203e-11 -8.10726570e-11 -7.30116406e-30] [ 4.68073203e-11 8.10726570e-11 8.34418750e-30] [-2.12162356e-10 1.22491993e-10 -4.17209375e-30] [ 2.65651532e-26 -2.44983987e-10 1.25162812e-29] [ 2.12162356e-10 1.22491993e-10 -8.34418750e-30] [ 2.12162356e-10 -1.22491993e-10 5.54052400e-48] [-5.98651711e-27 2.44983987e-10 -9.37275016e-47] [-2.12162356e-10 -1.22491993e-10 8.81869776e-47] [-2.70672065e-10 1.56272590e-10 4.17209375e-30] [ 2.10552249e-27 -3.12545180e-10 8.34418750e-30] [ 2.70672065e-10 1.56272590e-10 -1.12507006e-46] [ 2.70672065e-10 -1.56272590e-10 2.04448891e-29] [ 1.84731136e-26 3.12545180e-10 -1.19575484e-46] [-2.70672065e-10 -1.56272590e-10 -8.34418750e-30] [-2.60955349e-09 -1.18903724e-09 4.10185653e-09] [ 2.33451320e-09 -1.66542099e-09 4.10185653e-09] [ 2.75040289e-10 2.85445823e-09 4.10185653e-09] [ 2.60955349e-09 1.18903724e-09 4.10185653e-09] [-2.33451320e-09 1.66542099e-09 4.10185653e-09] [-2.75040289e-10 -2.85445823e-09 4.10185653e-09] [ 2.75040289e-10 -2.85445823e-09 -4.10185653e-09] [-2.60955349e-09 1.18903724e-09 -4.10185653e-09] [ 2.33451320e-09 1.66542099e-09 -4.10185653e-09] [-2.75040289e-10 2.85445823e-09 -4.10185653e-09] [ 2.60955349e-09 -1.18903724e-09 -4.10185653e-09] [-2.33451320e-09 -1.66542099e-09 -4.10185653e-09]] stress = [ 1.30893298e-10 1.30893298e-10 1.25196615e-10 2.40385046e-32 -4.16359114e-32 -3.22269811e-26] energy per atom = -5.767594547005724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0