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 16:33:39 -200.791545 2.572707 BFGS: 1 16:33:39 -202.375660 2.216062 BFGS: 2 16:33:39 -204.373843 1.857306 BFGS: 3 16:33:40 -206.163138 1.929087 BFGS: 4 16:33:40 -207.551049 1.829253 BFGS: 5 16:33:40 -208.390686 1.878702 BFGS: 6 16:33:41 -208.914185 1.492588 BFGS: 7 16:33:41 -209.646439 1.939449 BFGS: 8 16:33:41 -209.700835 5.000906 BFGS: 9 16:33:42 -210.068261 5.687266 BFGS: 10 16:33:42 -210.409111 1.280448 BFGS: 11 16:33:43 -210.642507 1.069976 BFGS: 12 16:33:43 -210.921864 0.925439 BFGS: 13 16:33:44 -210.988611 0.768888 BFGS: 14 16:33:44 -211.014225 0.643730 BFGS: 15 16:33:44 -211.037913 0.202935 BFGS: 16 16:33:45 -211.045526 0.122838 BFGS: 17 16:33:46 -211.047465 0.083668 BFGS: 18 16:33:46 -211.048638 0.096318 BFGS: 19 16:33:46 -211.050441 0.099544 BFGS: 20 16:33:47 -211.053112 0.100465 BFGS: 21 16:33:47 -211.055992 0.077801 BFGS: 22 16:33:47 -211.058497 0.097182 BFGS: 23 16:33:48 -211.060494 0.127508 BFGS: 24 16:33:48 -211.062495 0.136408 BFGS: 25 16:33:49 -211.064796 0.128099 BFGS: 26 16:33:49 -211.066722 0.108439 BFGS: 27 16:33:49 -211.068514 0.089258 BFGS: 28 16:33:50 -211.071008 0.094151 BFGS: 29 16:33:50 -211.075417 0.121535 BFGS: 30 16:33:50 -211.080666 0.134472 BFGS: 31 16:33:51 -211.085985 0.094175 BFGS: 32 16:33:51 -211.088271 0.066777 BFGS: 33 16:33:51 -211.088926 0.048737 BFGS: 34 16:33:51 -211.089185 0.035586 BFGS: 35 16:33:51 -211.089413 0.019135 BFGS: 36 16:33:51 -211.089594 0.017298 BFGS: 37 16:33:52 -211.089633 0.019362 BFGS: 38 16:33:52 -211.089600 0.017172 BFGS: 39 16:33:52 -211.089574 0.015133 BFGS: 40 16:33:52 -211.089536 0.011505 BFGS: 41 16:33:53 -211.089492 0.006291 BFGS: 42 16:33:53 -211.089467 0.009932 BFGS: 43 16:33:53 -211.089501 0.008424 BFGS: 44 16:33:53 -211.089581 0.003655 BFGS: 45 16:33:54 -211.089631 0.000900 BFGS: 46 16:33:54 -211.089641 0.000156 BFGS: 47 16:33:54 -211.089642 0.000060 BFGS: 48 16:33:55 -211.089642 0.000008 BFGS: 49 16:33:55 -211.089642 0.000004 BFGS: 50 16:33:55 -211.089642 0.000002 BFGS: 51 16:33:55 -211.089642 0.000000 BFGS: 52 16:33:56 -211.089642 0.000000 BFGS: 53 16:33:56 -211.089642 0.000000 Minimization converged after 53 steps. Maximum force component: 4.096971206574701e-09 eV/Angstrom Maximum stress component: 1.3169771266828844e-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 1.25706041e-32 3.34380909e-34] [1.00000000e+00 6.70019598e-01 6.26005250e-35] [3.29980402e-01 3.29980402e-01 0.00000000e+00] [3.29980402e-01 0.00000000e+00 1.94228088e-34] [1.00000000e+00 3.29980402e-01 0.00000000e+00] [6.70019598e-01 6.70019598e-01 0.00000000e+00] [6.04171489e-01 1.17322368e-32 5.00000000e-01] [1.00000000e+00 6.04171489e-01 5.00000000e-01] [3.95828511e-01 3.95828511e-01 5.00000000e-01] [3.95828511e-01 0.00000000e+00 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 0.00000000e+00] [5.73347741e-01 1.46695482e-01 5.36854929e-35] [8.53304518e-01 4.26652259e-01 0.00000000e+00] [4.26652259e-01 5.73347741e-01 7.66428439e-36] [4.26652259e-01 8.53304518e-01 1.15450100e-35] [1.46695482e-01 5.73347741e-01 1.14386578e-34] [7.90408310e-01 2.09591690e-01 0.00000000e+00] [7.90408310e-01 5.80816620e-01 5.96168909e-36] [4.19183380e-01 2.09591690e-01 0.00000000e+00] [2.09591690e-01 7.90408310e-01 0.00000000e+00] [2.09591690e-01 4.19183380e-01 1.18869663e-34] [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([[12.7375588113274, 1.1357599936264629e-17, -7.51435692311713e-38], [-6.3687794056637, 11.031049512807849, -6.504690600427644e-37], [4.558445479755561e-36, 7.213641442307831e-36, 3.966567857950626]]) forces = [[-1.24894273e-09 -1.14264159e-27 1.04302344e-30] [ 6.24471364e-10 -1.08161613e-09 -2.60755859e-31] [ 6.24471364e-10 1.08161613e-09 -1.17340137e-30] [ 1.24894273e-09 1.04401933e-27 -4.17209375e-30] [-6.24471364e-10 1.08161613e-09 -6.25814062e-30] [-6.24471364e-10 -1.08161613e-09 9.12645507e-31] [ 1.45022735e-10 1.16439639e-28 -8.55542737e-49] [-7.25113675e-11 1.25593373e-10 -2.21642480e-30] [-7.25113675e-11 -1.25593373e-10 -2.08604687e-30] [-1.45022735e-10 -2.22132240e-28 8.55542737e-49] [ 7.25113675e-11 -1.25593373e-10 -1.04302344e-30] [ 7.25113675e-11 1.25593373e-10 -2.08604687e-30] [-2.41697100e-10 1.39543886e-10 -7.27792532e-48] [ 1.08016646e-26 -2.79087771e-10 -4.17209375e-30] [ 2.41697100e-10 1.39543886e-10 -1.01296464e-47] [ 2.41697100e-10 -1.39543886e-10 -8.34418750e-30] [-1.08016646e-26 2.79087771e-10 -1.74075718e-47] [-2.41697100e-10 -1.39543886e-10 1.01296464e-47] [-2.26795356e-10 1.30940360e-10 -4.17209375e-30] [-3.33584127e-27 -2.61880720e-10 7.30116406e-30] [ 2.26795356e-10 1.30940360e-10 -1.66883750e-29] [ 2.26795356e-10 -1.30940360e-10 8.34418750e-30] [-1.72427949e-26 2.61880720e-10 -1.63343145e-47] [-2.26795356e-10 -1.30940360e-10 9.50510691e-48] [-2.54004423e-09 -1.27867023e-09 4.09697121e-09] [ 2.37738302e-09 -1.56040771e-09 4.09697121e-09] [ 1.62661212e-10 2.83907795e-09 4.09697121e-09] [ 2.54004423e-09 1.27867023e-09 4.09697121e-09] [-2.37738302e-09 1.56040771e-09 4.09697121e-09] [-1.62661212e-10 -2.83907795e-09 4.09697121e-09] [ 1.62661212e-10 -2.83907795e-09 -4.09697121e-09] [-2.54004423e-09 1.27867023e-09 -4.09697121e-09] [ 2.37738302e-09 1.56040771e-09 -4.09697121e-09] [-1.62661212e-10 2.83907795e-09 -4.09697121e-09] [ 2.54004423e-09 -1.27867023e-09 -4.09697121e-09] [-2.37738302e-09 -1.56040771e-09 -4.09697121e-09]] stress = [ 1.31697713e-10 1.31697713e-10 1.26629432e-10 -3.00481308e-33 -1.56134668e-32 3.13016608e-26] energy per atom = -5.767594547006137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0